Build log:
Mock Version: 5.4
Mock Version: 5.4
Mock Version: 5.4
ENTER ['do_with_status'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bs --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec'], chrootPath='/var/lib/mock/f40-build-49153190-5838507/root'env={'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;<mock-chroot>\\007"', 'PS1': '<mock-chroot> \\s-\\v\\$ ', 'LANG': 'C.UTF-8'}shell=Falselogger=<mockbuild.trace_decorator.getLog object at 0x7f27ac579160>timeout=201600uid=1000gid=425user='mockbuild'nspawn_args=['--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf', '--bind=/dev/btrfs-control', '--bind=/dev/mapper/control', '--bind=/dev/fuse', '--bind=/dev/loop-control', '--bind=/dev/loop0', '--bind=/dev/loop1', '--bind=/dev/loop2', '--bind=/dev/loop3', '--bind=/dev/loop4', '--bind=/dev/loop5', '--bind=/dev/loop6', '--bind=/dev/loop7', '--bind=/dev/loop8', '--bind=/dev/loop9', '--bind=/dev/loop10', '--bind=/dev/loop11']unshare_net=TrueprintOutput=False)
Using nspawn with args ['--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf', '--bind=/dev/btrfs-control', '--bind=/dev/mapper/control', '--bind=/dev/fuse', '--bind=/dev/loop-control', '--bind=/dev/loop0', '--bind=/dev/loop1', '--bind=/dev/loop2', '--bind=/dev/loop3', '--bind=/dev/loop4', '--bind=/dev/loop5', '--bind=/dev/loop6', '--bind=/dev/loop7', '--bind=/dev/loop8', '--bind=/dev/loop9', '--bind=/dev/loop10', '--bind=/dev/loop11']
Executing command: ['/usr/bin/systemd-nspawn', '-q', '-M', '23795c872c1e496e98def3463c032a60', '-D', '/var/lib/mock/f40-build-49153190-5838507/root', '-a', '-u', 'mockbuild', '--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf', '--bind=/dev/btrfs-control', '--bind=/dev/mapper/control', '--bind=/dev/fuse', '--bind=/dev/loop-control', '--bind=/dev/loop0', '--bind=/dev/loop1', '--bind=/dev/loop2', '--bind=/dev/loop3', '--bind=/dev/loop4', '--bind=/dev/loop5', '--bind=/dev/loop6', '--bind=/dev/loop7', '--bind=/dev/loop8', '--bind=/dev/loop9', '--bind=/dev/loop10', '--bind=/dev/loop11', '--console=pipe', '--setenv=TERM=vt100', '--setenv=SHELL=/bin/bash', '--setenv=HOME=/builddir', '--setenv=HOSTNAME=mock', '--setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin', '--setenv=PROMPT_COMMAND=printf "\\033]0;<mock-chroot>\\007"', '--setenv=PS1=<mock-chroot> \\s-\\v\\$ ', '--setenv=LANG=C.UTF-8', '--resolv-conf=off', 'bash', '--login', '-c', '/usr/bin/rpmbuild -bs --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec'] with env {'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;<mock-chroot>\\007"', 'PS1': '<mock-chroot> \\s-\\v\\$ ', 'LANG': 'C.UTF-8', 'SYSTEMD_NSPAWN_TMPFS_TMP': '0', 'SYSTEMD_SECCOMP': '0'} and shell False
Building target platforms: i686
Building for target i686
setting SOURCE_DATE_EPOCH=1706486400
Wrote: /builddir/build/SRPMS/xtb-6.6.1-3.fc40.src.rpm
Child return code was: 0
ENTER ['do_with_status'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bb --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec'], chrootPath='/var/lib/mock/f40-build-49153190-5838507/root'env={'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;<mock-chroot>\\007"', 'PS1': '<mock-chroot> \\s-\\v\\$ ', 'LANG': 'C.UTF-8'}shell=Falselogger=<mockbuild.trace_decorator.getLog object at 0x7f27ac579160>timeout=201600uid=1000gid=425user='mockbuild'nspawn_args=['--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf', '--bind=/dev/btrfs-control', '--bind=/dev/mapper/control', '--bind=/dev/fuse', '--bind=/dev/loop-control', '--bind=/dev/loop0', '--bind=/dev/loop1', '--bind=/dev/loop2', '--bind=/dev/loop3', '--bind=/dev/loop4', '--bind=/dev/loop5', '--bind=/dev/loop6', '--bind=/dev/loop7', '--bind=/dev/loop8', '--bind=/dev/loop9', '--bind=/dev/loop10', '--bind=/dev/loop11']unshare_net=TrueprintOutput=False)
Using nspawn with args ['--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf', '--bind=/dev/btrfs-control', '--bind=/dev/mapper/control', '--bind=/dev/fuse', '--bind=/dev/loop-control', '--bind=/dev/loop0', '--bind=/dev/loop1', '--bind=/dev/loop2', '--bind=/dev/loop3', '--bind=/dev/loop4', '--bind=/dev/loop5', '--bind=/dev/loop6', '--bind=/dev/loop7', '--bind=/dev/loop8', '--bind=/dev/loop9', '--bind=/dev/loop10', '--bind=/dev/loop11']
Executing command: ['/usr/bin/systemd-nspawn', '-q', '-M', '972ccb1389254aaeb46c28200ec8984f', '-D', '/var/lib/mock/f40-build-49153190-5838507/root', '-a', '-u', 'mockbuild', '--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf', '--bind=/dev/btrfs-control', '--bind=/dev/mapper/control', '--bind=/dev/fuse', '--bind=/dev/loop-control', '--bind=/dev/loop0', '--bind=/dev/loop1', '--bind=/dev/loop2', '--bind=/dev/loop3', '--bind=/dev/loop4', '--bind=/dev/loop5', '--bind=/dev/loop6', '--bind=/dev/loop7', '--bind=/dev/loop8', '--bind=/dev/loop9', '--bind=/dev/loop10', '--bind=/dev/loop11', '--console=pipe', '--setenv=TERM=vt100', '--setenv=SHELL=/bin/bash', '--setenv=HOME=/builddir', '--setenv=HOSTNAME=mock', '--setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin', '--setenv=PROMPT_COMMAND=printf "\\033]0;<mock-chroot>\\007"', '--setenv=PS1=<mock-chroot> \\s-\\v\\$ ', '--setenv=LANG=C.UTF-8', '--resolv-conf=off', 'bash', '--login', '-c', '/usr/bin/rpmbuild -bb --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec'] with env {'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;<mock-chroot>\\007"', 'PS1': '<mock-chroot> \\s-\\v\\$ ', 'LANG': 'C.UTF-8', 'SYSTEMD_NSPAWN_TMPFS_TMP': '0', 'SYSTEMD_SECCOMP': '0'} and shell False
Building target platforms: i686
Building for target i686
setting SOURCE_DATE_EPOCH=1706486400
Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.SqAz37
+ umask 022
+ cd /builddir/build/BUILD
+ cd /builddir/build/BUILD
+ rm -rf xtb-6.6.1
+ /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/xtb-6.6.1.tar.gz
+ STATUS=0
+ '[' 0 -ne 0 ']'
+ cd xtb-6.6.1
+ rm -rf /builddir/build/BUILD/xtb-6.6.1-SPECPARTS
+ /usr/bin/mkdir -p /builddir/build/BUILD/xtb-6.6.1-SPECPARTS
+ /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w .
+ echo 'Patch #0 (xtb-6.5.1-fedora.patch):'
Patch #0 (xtb-6.5.1-fedora.patch):
+ /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .fedoraver --fuzz=0
patching file meson.build
Patch #4 (xtb-6.3.2-environment.patch):
+ echo 'Patch #4 (xtb-6.3.2-environment.patch):'
+ /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .env --fuzz=0
patching file src/type/environment.f90
+ RPM_EC=0
++ jobs -p
+ exit 0
Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.q5OYt3
+ umask 022
+ cd /builddir/build/BUILD
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ cd xtb-6.6.1
+ export 'FFLAGS=-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules -fPIC'
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules -fPIC'
+ export 'FCLAGS=-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules -fPIC'
+ FCLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules -fPIC'
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules -fPIC'
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ /usr/bin/meson setup --buildtype=plain --prefix=/usr --libdir=/usr/lib --libexecdir=/usr/libexec --bindir=/usr/bin --sbindir=/usr/sbin --includedir=/usr/include --datadir=/usr/share --mandir=/usr/share/man --infodir=/usr/share/info --localedir=/usr/share/locale --sysconfdir=/etc --localstatedir=/var --sharedstatedir=/var/lib --wrap-mode=nodownload --auto-features=enabled . redhat-linux-build -Dlapack=custom -Dcustom_libraries=flexiblas -Dtblite=disabled
The Meson build system
Version: 1.3.2
Source dir: /builddir/build/BUILD/xtb-6.6.1
Build dir: /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build
Build type: native build
Project name: xtb
Project version: 6.6.1
Fortran compiler for the host machine: gfortran (gcc 14.0.1 "GNU Fortran (GCC) 14.0.1 20240208 (Red Hat 14.0.1-0)")
Fortran linker for the host machine: gfortran ld.bfd 2.41-34
C compiler for the host machine: gcc (gcc 14.0.1 "gcc (GCC) 14.0.1 20240208 (Red Hat 14.0.1-0)")
C linker for the host machine: gcc ld.bfd 2.41-34
Host machine cpu family: x86
Host machine cpu: i686
Program git found: NO
Program python3 found: YES (/usr/bin/python3)
Configuring xtb_version.fh using configuration
meson.build:68: WARNING: The variable(s) 'author', 'date', 'origin' in the input file 'assets/templates/version.f90' are not present in the given configuration data.
Library flexiblas found: YES
Run-time dependency OpenMP found: YES 4.5
Run-time dependency threads found: YES
Found pkg-config: YES (/usr/bin/pkg-config) 2.1.0
Run-time dependency mctc-lib found: YES 0.3.0
Dependency tblite skipped: feature tblite disabled
Program asciidoctor found: YES (/usr/bin/asciidoctor)
Configuring xtb.1 with command
Configuring xcontrol.7 with command
Configuring config_env.bash using configuration
Configuring config_env.csh using configuration
Configuring xtb.pc using configuration
Configuring xtb.tcl using configuration
Run-time dependency test-drive found: YES 0.4.0
Build targets in project: 5
xtb 6.6.1
  User defined options
    auto_features   : enabled
    bindir          : /usr/bin
    buildtype       : plain
    datadir         : /usr/share
    includedir      : /usr/include
    infodir         : /usr/share/info
    libdir          : /usr/lib
    libexecdir      : /usr/libexec
    localedir       : /usr/share/locale
    localstatedir   : /var
    mandir          : /usr/share/man
    prefix          : /usr
    sbindir         : /usr/sbin
    sharedstatedir  : /var/lib
    sysconfdir      : /etc
    wrap_mode       : nodownload
    custom_libraries: flexiblas
    lapack          : custom
    tblite          : disabled
Found ninja-1.11.1 at /usr/bin/ninja
++ date
+ date='Mon Feb 19 13:40:48 UTC 2024'
+ cat
+ /usr/bin/meson compile -C redhat-linux-build -j 6 --verbose
ninja: Entering directory `/builddir/build/BUILD/xtb-6.6.1/redhat-linux-build'
[1/343] gcc -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.6.1.p/src_mctc_signal.c.o -MF libxtb.so.6.6.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.6.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c
[2/343] gcc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.6.1.p -I/usr/include/mctc-lib/gcc-14.0.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c
[3/343] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/xtb.p/xtb-deps.json
[4/343] /usr/bin/meson --internal depscan test/unit/tester.p/tester.dat test/unit/tester.p/depscan.dd /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/test/unit/tester.p/tester-deps.json
[5/343] /usr/bin/meson --internal depscan libxtb.so.6.6.1.p/xtb.dat libxtb.so.6.6.1.p/depscan.dd /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/libxtb.so.6.6.1.p/xtb-deps.json
[6/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[7/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_version.f90.o -c ../src/api/version.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[8/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/gfnff/math.f:61:14:
   61 |      ,     rab,rbc,thab,thbc,valijk,
      |              1
Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable]
../src/gfnff/math.f:61:18:
   61 |      ,     rab,rbc,thab,thbc,valijk,
      |                  1
Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable]
../src/gfnff/math.f:62:30:
   62 |      ,     vecnorm,nan,nbn,rcn,snanb,deter,pi
      |                              1
Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable]
[9/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[10/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[11/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/gfnff/gfnff_rab.f:31:24:
   31 |       integer m,i,j,k,ii,jj,ati,atj,ir,jr
      |                        1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_rab.f:31:27:
   31 |       integer m,i,j,k,ii,jj,ati,atj,ir,jr
      |                           1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_rab.f:18:35:
   18 |       subroutine gfnffdrab(n,at,xyz,cn,dcn,nsrb,srblist,rab,grab)
      |                                   1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_rab.f:184:24:
  184 |       integer m,i,j,k,ii,jj,ati,atj,ir,jr
      |                        1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_rab.f:184:27:
  184 |       integer m,i,j,k,ii,jj,ati,atj,ir,jr
      |                           1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_rab.f:184:15:
  184 |       integer m,i,j,k,ii,jj,ati,atj,ir,jr
      |               1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
[12/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[13/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[14/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[15/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[16/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[17/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[18/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[19/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[20/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[21/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/resize.f90:121:27:
  121 |    integer :: length, order, currentLength
      |                           1
Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable]
../src/mctc/resize.f90: In function ‘__xtb_mctc_resize_MOD_resizechar’:
../src/mctc/resize.f90:84:42: warning: ‘.tmp’ is used uninitialized [-Wuninitialized]
   84 |    character(len=:), allocatable :: tmp(:)
      |                                          ^
../src/mctc/resize.f90:144:25: note: ‘.tmp’ was declared here
  144 | end subroutine resizeReal
      |                         ^
[22/343] gcc -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c
../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’:
../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation]
  554 |     if( cycle >= MaxOptCycles )
      |     ^~
../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’
  556 |         printf( "        optimization completed after %d cycles with f = %g\n", cycle, f ) ;
      |         ^~~~~~
../symmetry/symmetry_i.c: In function ‘init_axis_parameters’:
../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else]
 1055 |     else if( axis->direction[1] <= 0 )
      |            ^
../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else]
 1052 | if( axis->direction[0] <= 0 )
      |   ^
../symmetry/symmetry_i.c: In function ‘find_improper_axes’:
../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment]
 1409 | //#pragma omp parallel for private(i,j,k, axis) \
      | ^
../symmetry/symmetry_i.c: In function ‘identify_point_group’:
../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable]
 1691 |         int            j ;
      |                        ^
[23/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[24/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[25/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[26/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[27/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[28/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[29/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[30/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[31/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[32/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[33/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[34/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[35/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[36/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[37/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[38/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[39/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[40/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[41/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[42/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[43/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[44/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[45/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[46/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/mctc_timings.f90:138:28:
  138 |    character(len=8)  :: date
      |                            1
Warning: Unused variable ‘date’ declared at (1) [-Wunused-variable]
../src/mctc/mctc_timings.f90:139:28:
  139 |    character(len=10) :: time
      |                            1
Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable]
../src/mctc/mctc_timings.f90:141:34:
  141 |    character(len=31) :: timestring
      |                                  1
Warning: Unused variable ‘timestring’ declared at (1) [-Wunused-variable]
../src/mctc/mctc_timings.f90:142:30:
  142 |    integer(int64) :: values(8)
      |                              1
Warning: Unused variable ‘values’ declared at (1) [-Wunused-variable]
../src/mctc/mctc_timings.f90:140:28:
  140 |    character(len=5)  :: zone
      |                            1
Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable]
[47/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[48/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[49/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[50/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[51/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[52/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[53/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/mctc_filetools.f90:140:38:
  140 |    character(len=:),allocatable :: tmp
      |                                      1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
[54/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/mctc_strings.f90:282:13:
  282 | if(abs(rnum)>huge(inum)) then
      |             1
Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion]
../src/mctc/mctc_strings.f90:263:5:
  263 | rnum=rnumd
      |     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
[55/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[56/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_state.f90.o -c ../src/solv/state.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[57/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/cm5.f90:34:25:
   34 | real(wp) :: dist,bkk,bkkd,bkkda
      |                         1
Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable]
[58/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/blas/wrap3.f90:77:41:
   77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta)
      |                                         1
Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument]
../src/mctc/blas/wrap3.f90:61:31:
   61 |    character(len=1) :: tra, trb
      |                               1
Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable]
[59/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[60/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/sasa.f90:156:21:
  156 |    real(wp) :: uj,uj3,ah3uj2
      |                     1
Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable]
../src/solv/sasa.f90:76:22:
   76 |    integer :: iat, jat, ip, jj, nnj, nnk, nni, nno
      |                      1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/solv/sasa.f90:76:40:
   76 |    integer :: iat, jat, ip, jj, nnj, nnk, nni, nno
      |                                        1
Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable]
[61/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[62/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/atomlist.f90:348:42:
  348 |    character(len=:), allocatable :: buffer
      |                                          1
Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:349:34:
  349 |    integer, allocatable :: list(:)
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:350:26:
  350 |    integer :: pos, last, n
      |                          1
Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:274:15:
  274 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:256:15:
  256 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:248:15:
  248 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:230:15:
  230 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/type/atomlist.f90:165:76:
  165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                                                            1
Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument]
../src/type/atomlist.f90:165:53:
  165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                                     1
Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument]
../src/type/atomlist.f90:165:61:
  165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                                             1
Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument]
../src/type/atomlist.f90:153:54:
  153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                                      1
Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument]
../src/type/atomlist.f90:153:62:
  153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                                              1
Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument]
../src/type/atomlist.f90:153:35:
  153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                   ^
Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function]
../src/type/atomlist.f90:165:34:
  165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg)
      |                                  ^
Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function]
[63/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_born.f90.o -c ../src/solv/born.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/born.f90:141:34:
  141 |    real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12
      |                                  1
Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable]
../src/solv/born.f90:70:27:
   70 |    real(wp) :: th, ch, alpi, beti, gami
      |                           1
Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable]
../src/solv/born.f90:70:33:
   70 |    real(wp) :: th, ch, alpi, beti, gami
      |                                 1
Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable]
../src/solv/born.f90:70:39:
   70 |    real(wp) :: th, ch, alpi, beti, gami
      |                                       1
Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable]
In function ‘__xtb_solv_born_MOD_compute_psi’,
    inlined from ‘__xtb_solv_born_MOD_compute_bornr’ at ../src/solv/born.f90:72:71:
../src/solv/born.f90:305:48: warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized]
  305 |          dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1
      |                                                ^
../src/solv/born.f90: In function ‘__xtb_solv_born_MOD_compute_bornr’:
../src/solv/born.f90:141:38: note: ‘r1’ was declared here
  141 |    real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12
      |                                      ^
[64/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[65/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[66/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[67/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_options.f90.o -c ../src/type/options.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[68/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/kernel.f90:731:31:
  731 |    real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp
      |                               1
Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:677:30:
  677 |    real(wp) :: aa, r2, gg, arg, bp
      |                              1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:678:28:
  678 |    real(wp) :: dd, expd, fgb, fgb2, dfgb
      |                            1
Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:677:25:
  677 |    real(wp) :: aa, r2, gg, arg, bp
      |                         1
Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:672:24:
  672 |    integer  :: i, j, nnj
      |                        1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:618:30:
  618 |    real(wp) :: aa, r2, gg, arg, bp
      |                              1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:618:34:
  618 |    real(wp) :: aa, r2, gg, arg, bp
      |                                  1
Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:613:24:
  613 |    integer  :: i, j, nnj
      |                        1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:527:26:
  527 |    real(wp) :: gg,expa,aii,egb
      |                          1
Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:528:33:
  528 |    real(wp) :: r0vdw,r01,r02,ar02
      |                                 1
Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:525:33:
  525 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                                 1
Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:527:22:
  527 |    real(wp) :: gg,expa,aii,egb
      |                      1
Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:525:24:
  525 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                        1
Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:527:17:
  527 |    real(wp) :: gg,expa,aii,egb
      |                 1
Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:520:19:
  520 |    integer :: i,j,k,nnj
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:520:23:
  520 |    integer :: i,j,k,nnj
      |                       1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:526:52:
  526 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                                                    1
Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:528:24:
  528 |    real(wp) :: r0vdw,r01,r02,ar02
      |                        1
Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:528:28:
  528 |    real(wp) :: r0vdw,r01,r02,ar02
      |                            1
Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:528:20:
  528 |    real(wp) :: r0vdw,r01,r02,ar02
      |                    1
Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:423:26:
  423 |    real(wp) :: gg,expa,aii,egb
      |                          1
Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:424:33:
  424 |    real(wp) :: r0vdw,r01,r02,ar02
      |                                 1
Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:421:33:
  421 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                                 1
Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:416:19:
  416 |    integer :: i,j,k,nnj
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:416:23:
  416 |    integer :: i,j,k,nnj
      |                       1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:424:24:
  424 |    real(wp) :: r0vdw,r01,r02,ar02
      |                        1
Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:424:28:
  424 |    real(wp) :: r0vdw,r01,r02,ar02
      |                            1
Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:424:20:
  424 |    real(wp) :: r0vdw,r01,r02,ar02
      |                    1
Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:311:54:
  311 |    real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3)
      |                                                      1
Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:310:61:
  310 |    real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb
      |                                                             1
Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:211:36:
  211 |    real(wp) :: r0vdw, r01, r02, ar02
      |                                    1
Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:208:37:
  208 |    real(wp) :: aa, r2, fgb, fgb2, br3
      |                                     1
Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:210:23:
  210 |    real(wp) :: gg, expa
      |                       1
Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:208:26:
  208 |    real(wp) :: aa, r2, fgb, fgb2, br3
      |                          1
Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:210:17:
  210 |    real(wp) :: gg, expa
      |                 1
Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:204:21:
  204 |    integer :: i, j, k, nnj
      |                     1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:204:26:
  204 |    integer :: i, j, k, nnj
      |                          1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:209:65:
  209 |    real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg
      |                                                                 1
Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:211:25:
  211 |    real(wp) :: r0vdw, r01, r02, ar02
      |                         1
Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:211:30:
  211 |    real(wp) :: r0vdw, r01, r02, ar02
      |                              1
Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:211:20:
  211 |    real(wp) :: r0vdw, r01, r02, ar02
      |                    1
Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:103:36:
  103 |    real(wp) :: r0vdw, r01, r02, ar02
      |                                    1
Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:100:37:
  100 |    real(wp) :: aa, r2, fgb, fgb2, br3
      |                                     1
Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:101:40:
  101 |    real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg
      |                                        1
Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:100:32:
  100 |    real(wp) :: aa, r2, fgb, fgb2, br3
      |                                1
Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:96:21:
   96 |    integer :: i, j, k, nnj
      |                     1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:96:26:
   96 |    integer :: i, j, k, nnj
      |                          1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:103:25:
  103 |    real(wp) :: r0vdw, r01, r02, ar02
      |                         1
Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:103:30:
  103 |    real(wp) :: r0vdw, r01, r02, ar02
      |                              1
Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable]
../src/solv/kernel.f90:103:20:
  103 |    real(wp) :: r0vdw, r01, r02, ar02
      |                    1
Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable]
[69/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[70/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_input.F90.o -c ../src/solv/input.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/solv/input.F90:90:0:
   90 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, &
Warning: ‘pgiwrapper’ defined but not used [-Wunused-function]
[71/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/topology.f90:152:0:
  152 | function any(self) result(tf)
Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name.  In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow]
[72/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_param.f90.o -c ../src/type/param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[73/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gdisp0.f90:103:36:
  103 |    integer :: iat, ati, iref, icount
      |                                    1
Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable]
../src/gfnff/gdisp0.f90:43:36:
   43 |    integer :: iat, ati, iref, icount
      |                                    1
Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable]
../src/gfnff/gdisp0.f90:28:28:
   28 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn)
      |                            ^
Warning: ‘weight_references’ defined but not used [-Wunused-function]
../src/gfnff/gdisp0.f90:147:24:
  147 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn)
      |                        ^
Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function]
../src/gfnff/gdisp0.f90:349:43:
  349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale)
      |                                           ^
Warning: ‘pair_scale’ defined but not used [-Wunused-function]
[74/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/ddcosmo/core.f90:803:6:
  803 |    VS=cthe
      |      1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/solv/ddcosmo/core.f90:1395:48:
 1395 |    real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3
      |                                                1
Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:1395:56:
 1395 |    real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3
      |                                                        1
Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:1395:64:
 1395 |    real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3
      |                                                                1
Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:1242:38:
 1242 |    real(wp) :: b, g1, g2, vvjk, tjk, f, xjk
      |                                      1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:38:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                      1
Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:18:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                  1
Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:17:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:52:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                                                    1
Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:29:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                             1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:59:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                                                           1
Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:167:21:
  167 |    integer :: istatus
      |                     1
Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:22:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                      1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:66:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                                                                  1
Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:166:34:
  166 |    integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear
      |                                  1
Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:42:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                          1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:66:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                                                  1
Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:55:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                                       1
Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:48:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                                1
Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:52:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                                    1
Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:168:59:
  168 |    real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr
      |                                                           1
Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/core.f90:1133:17:
 1133 | subroutine header(self)
      |                 ^
Warning: ‘header’ defined but not used [-Wunused-function]
../src/solv/ddcosmo/core.f90:1462:22:
 1462 | pure subroutine ddmkxi(self, s, xi)
      |                      ^
Warning: ‘ddmkxi’ defined but not used [-Wunused-function]
[75/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/shake_module.f90:71:15:
   71 |        real*8 r, dev,dist,denom
      |               1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:66:20:
   66 |        real*8 vel(3)
      |                    1
Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:64:22:
   64 |        real*8 virsh(3),tstep
      |                      1
Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:32:35:
   32 |        subroutine init_shake(nat,at,xyz,topo)
      |                                   1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/shake_module.f90:43:41:
   43 |        integer list(nat*(nat+1)/2),lin,ij
      |                                         1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:39:29:
   39 |        integer :: iat,jat,i,j,jmin
      |                             1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:39:34:
   39 |        integer :: iat,jat,i,j,jmin
      |                                  1
Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:43:38:
   43 |        integer list(nat*(nat+1)/2),lin,ij
      |                                      1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:43:34:
   43 |        integer list(nat*(nat+1)/2),lin,ij
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:40:24:
   40 |        real*8  :: minrij,rij,wthr
      |                        1
Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:40:28:
   40 |        real*8  :: minrij,rij,wthr
      |                            1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:38:30:
   38 |        real*8  :: wbo(nat,nat)
      |                              1
Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable]
../src/gfnff/shake_module.f90:40:33:
   40 |        real*8  :: minrij,rij,wthr
      |                                 1
Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable]
[76/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_environment.f90.o -c ../src/type/environment.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/environment.f90:245:17:
  245 | subroutine getLog(self, message)
      |                 1
Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name.  In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow]
../src/type/environment.f90:254:22:
  254 |    logical :: isError0
      |                      1
Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable]
../src/type/environment.f90:196:18:
  196 |    integer :: iLog
      |                  1
Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable]
[77/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_reader.F90.o -c ../src/type/reader.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[78/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[79/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gfnff_param.f90:354:31:
  354 |    subroutine gfnff_set_param(n, gen, param)
      |                               1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
[80/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[81/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/coulomb/ewald.f90:389:36:
  389 |    character(len=100) :: errorString
      |                                    1
Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable]
../src/coulomb/ewald.f90:321:36:
  321 |    character(len=100) :: errorString
      |                                    1
Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable]
../src/coulomb/ewald.f90:239:36:
  239 |    character(len=100) :: errorString
      |                                    1
Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable]
[82/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/frag_hess.f90:216:36:
  216 |                  rmaxab(atj, ati) = jab(lin(atj, ati))/1.2
      |                                    1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/gfnff/frag_hess.f90:501:19:
   51 |       subroutine eigsort4(lab,ew,u)
      |                         2
......
  501 | subroutine eigsort4(lab,u,ew)
      |                   1
Warning: INTENT mismatch in argument 'lab' between (1) and (2)
../src/gfnff/frag_hess.f90:361:47:
  361 |         integer                  :: i,j,ii,jj,k
      |                                               1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/gfnff/frag_hess.f90:95:43:
   95 |         integer  :: assigned_to_frag(nspin)
      |                                           1
Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable]
../src/gfnff/frag_hess.f90:532:24:
  532 | pure subroutine com(n,at,xyz,sum3)
      |                        1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
[83/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/lapack/trf.f90:393:47:
  393 |    integer :: info, n, stat_alloc, stat_dealloc, nn
      |                                               1
Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable]
../src/mctc/lapack/trf.f90:362:47:
  362 |    integer :: info, n, stat_alloc, stat_dealloc, nn
      |                                               1
Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable]
[84/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[85/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[86/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/mctc/mctc_init.F90:21:7:
   21 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
[87/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/error.f90:69:29:
   69 | subroutine xtb_wsigint(signal) bind(c)
      |                             1
Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument]
../src/mctc/error.f90:78:30:
   78 | subroutine xtb_wsigterm(signal) bind(c)
      |                              1
Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument]
[88/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/ddcosmo/solver.f90:532:26:
  532 |    integer :: iat, istatus
      |                          1
Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/solver.f90:528:34:
  528 | real(wp) function hnorm(ddCosmo, n, x)
      |                                  1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/solv/ddcosmo/solver.f90:509:32:
  509 | pure subroutine ldm1x(ddCosmo, n, x, y)
      |                                1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/solv/ddcosmo/solver.f90:466:30:
  466 |    integer :: iat, ig, istatus
      |                              1
Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/solver.f90:459:28:
  459 | subroutine lstarx(ddCosmo, n, x, y)
      |                            1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/solv/ddcosmo/solver.f90:425:26:
  425 |    integer :: iat, istatus
      |                          1
Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable]
../src/solv/ddcosmo/solver.f90:418:24:
  418 | subroutine lx(ddCosmo, n, x, y)
      |                        1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/solv/ddcosmo/solver.f90:89:31:
   89 |    integer :: it, nmat, istatus, lenb
      |                               1
Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable]
In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’,
    inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65:
../src/solv/ddcosmo/solver.f90:241:35: warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized]
  241 |    call makeb(n, nmat, ndiis, e, b)
      |                                   ^
../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’:
../src/solv/ddcosmo/solver.f90:93:75: note: ‘bmat.dim[0].ubound’ was declared here
   93 |    real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :)
      |                                                                           ^
../src/solv/ddcosmo/solver.f90:93:75: warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized]
../src/solv/ddcosmo/solver.f90:140:56: warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized]
  140 |          x_diis(:, nmat) = reshape(x_new, [size(x_new)])
      |                                                        ^
../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[0].ubound’ was declared here
   93 |    real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :)
      |                                                               ^
../src/solv/ddcosmo/solver.f90:140:56: warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized]
  140 |          x_diis(:, nmat) = reshape(x_new, [size(x_new)])
      |                                                        ^
../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[1].stride’ was declared here
   93 |    real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :)
      |                                                               ^
In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’,
    inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65:
../src/solv/ddcosmo/solver.f90:208:36: warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized]
  208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew)
      |                                    ^
../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’:
../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[1].ubound’ was declared here
   93 |    real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :)
      |                                                               ^
[89/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[90/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[91/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[92/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[93/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_timer.f90.o -c ../src/type/timer.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/timer.f90:175:23:
  175 |       msg = self%tag(i)
      |                       1
Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation]
../src/type/timer.f90:70:23:
   70 |    real(wp) :: time_cpu
      |                       1
Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable]
../src/type/timer.f90:71:24:
   71 |    real(wp) :: time_wall
      |                        1
Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable]
[94/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_topology.f90.o -c ../src/type/topology.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/topology.f90:122:31:
  122 |    integer :: pos, last, length
      |                               1
Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable]
../src/type/topology.f90:122:17:
  122 |    integer :: pos, last, length
      |                 1
Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable]
[95/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[96/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[97/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[98/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[99/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[100/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/wignerseitzcell.f90:121:30:
  121 |    integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs
      |                              1
Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable]
../src/type/wignerseitzcell.f90:122:37:
  122 |    real(wp) :: ri(3), dist2, trans(3), wsWeight
      |                                     1
Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable]
[101/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[102/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/math.f90:171:17:
  171 |    integer   i, j
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
[103/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[104/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_restart.F90.o -c ../src/type/restart.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[105/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/anharmlib.f90:34:27:
   34 |    integer i,j,k,kk,mem,it1,it2,icall
      |                           1
Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable]
../src/anharmlib.f90: In function ‘__xtb_anharmlib_MOD_curveanal’:
../src/anharmlib.f90:82:45: warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized]
   82 |       ityp(k)=2+int(sign(1.0d0,yy2(list(k))))
      |                                             ^
../src/anharmlib.f90:34:23: note: ‘mem’ was declared here
   34 |    integer i,j,k,kk,mem,it1,it2,icall
      |                       ^
[106/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/tblite/restart.F90:79:31:
   79 | subroutine dumpRestart(env, chk, fname)
      |                               1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/tblite/restart.F90:79:38:
   79 | subroutine dumpRestart(env, chk, fname)
      |                                      1
Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument]
../src/tblite/restart.F90:34:31:
   34 | subroutine loadRestart(env, chk, fname, success)
      |                               1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/tblite/restart.F90:34:38:
   34 | subroutine loadRestart(env, chk, fname, success)
      |                                      1
Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument]
../src/tblite/restart.F90:34:47:
   34 | subroutine loadRestart(env, chk, fname, success)
      |                                               1
Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument]
[107/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_aoparam.f90.o -c ../src/aoparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[108/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mctc/linalg.f90:232:109:
   21 |    use xtb_mctc_blas
      |       2                                                                                                      
......
  232 |         call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize)
      |                                                                                                             1
Warning: Mismatch in PURE attribute between (1) and (2)
../src/mctc/linalg.f90:306:34:
  306 |    real(dp),allocatable :: temp(:)
      |                                  1
Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable]
../src/mctc/linalg.f90:271:34:
  271 |    real(sp),allocatable :: temp(:)
      |                                  1
Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable]
[109/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_approxrab.f90.o -c ../src/approxrab.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/approxrab.f90:216:17:
  216 |    integer :: iat,jat,ati,atj
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:216:21:
  216 |    integer :: iat,jat,ati,atj
      |                     1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:200:35:
  200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab)
      |                                   1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/approxrab.f90:163:17:
  163 |    integer :: iat,jat,ati,atj
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:163:21:
  163 |    integer :: iat,jat,ati,atj
      |                     1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:162:19:
  162 |    integer :: i,j,k,m
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:162:21:
  162 |    integer :: i,j,k,m
      |                     1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:168:21:
  168 |    real(wp) :: ff,tmp
      |                     1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:117:17:
  117 |    integer :: iat,jat,ati,atj
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:117:21:
  117 |    integer :: iat,jat,ati,atj
      |                     1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:116:21:
  116 |    integer :: i,j,k,m
      |                     1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/approxrab.f90:98:39:
   98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, &
      |                                       1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
[110/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_bfgs.f90.o -c ../src/bfgs.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/bfgs.f90:131:37:
  131 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD
      |                                     1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:131:50:
  131 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD
      |                                                  1
Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:131:44:
  131 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD
      |                                            1
Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:105:28:
  105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess)
      |                            1
Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument]
../src/bfgs.f90:131:31:
  131 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD
      |                               1
Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:48:37:
   48 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr
      |                                     1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:48:50:
   48 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr
      |                                                  1
Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:48:44:
   48 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr
      |                                            1
Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:48:19:
   48 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr
      |                   1
Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable]
../src/bfgs.f90:20:26:
   20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess)
      |                          1
Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument]
../src/bfgs.f90:48:31:
   48 |    real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr
      |                               1
Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable]
[111/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_blowsy.f90.o -c ../src/blowsy.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[112/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/basic_geo.f90:380:27:
  380 |       real(wp) vecnorm,rkjn,rljn,rnn,rvn
      |                           1
Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:380:32:
  380 |       real(wp) vecnorm,rkjn,rljn,rnn,rvn
      |                                1
Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:259:18:
  259 |       real(wp) rab,rbc,thab,thbc,valijk
      |                  1
Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:259:22:
  259 |       real(wp) rab,rbc,thab,thbc,valijk
      |                      1
Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:260:34:
  260 |       real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test
      |                                  1
Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:102:41:
  102 |       real(wp) sinphi,cosphi,onenner,thab,thbc
      |                                         1
Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:102:46:
  102 |       real(wp) sinphi,cosphi,onenner,thab,thbc
      |                                              1
Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable]
../src/basic_geo.f90:107:51:
  107 |       real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz
      |                                                   1
Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable]
[113/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_broyden.f90.o -c ../src/broyden.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/broyden.f90:42:14:
   42 |    integer i,j
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/broyden.f90:62:18:
   62 |    real(wp) tmp(n)
      |                  1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
[114/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/constrain_pot.f90:284:54:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                      1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:42:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                          1
Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:47:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                               1
Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:52:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                    1
Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:265:38:
  265 | subroutine constrain_dihedral(fix,n,at,xyz,g,e)
      |                                      1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_pot.f90:282:13:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |             1
Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:283:13:
  283 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2
      |             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:58:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                          1
Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:68:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                                    1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:50:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                                  1
Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:66:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                                                  1
Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:58:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                                          1
Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:50:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                  1
Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:32:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                1
Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:21:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                     1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:283:52:
  283 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2
      |                                                    1
Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:283:57:
  283 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2
      |                                                         1
Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:13:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |             1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:16:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:19:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                   1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:61:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                             1
Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:62:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                              1
Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:69:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                                     1
Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:283:47:
  283 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2
      |                                               1
Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:28:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                            1
Warning: Unused variable ‘ffc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:24:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                        1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:40:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                                        1
Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:18:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                  1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:46:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                                              1
Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:23:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                       1
Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:17:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                 1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:38:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                      1
Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:44:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                            1
Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:53:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                     1
Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:25:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                         1
Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:31:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                               1
Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:37:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                     1
Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:29:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                             1
Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:16:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                1
Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:35:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                   1
Warning: Unused variable ‘vab’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:22:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                      1
Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:28:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                            1
Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:280:42:
  280 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                          1
Warning: Unused variable ‘vcb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:282:66:
  282 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                                  1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:279:34:
  279 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                                  1
Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:284:57:
  284 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                         1
Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:54:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                      1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:42:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                          1
Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:47:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                               1
Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:52:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                    1
Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:208:35:
  208 | subroutine constrain_angle(fix,n,at,xyz,g,e)
      |                                   1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_pot.f90:224:68:
  224 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                                    1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:223:17:
  223 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                 1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:223:24:
  223 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                        1
Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:223:31:
  223 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                               1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:223:38:
  223 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                                      1
Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:221:21:
  221 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                     1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:13:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |             1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:16:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:19:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                   1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:62:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                              1
Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:69:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                                     1
Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:221:28:
  221 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                            1
Warning: Unused variable ‘ffc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:220:18:
  220 |    integer i,j,k,l,m,mm
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:221:24:
  221 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                        1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:221:40:
  221 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                                        1
Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:221:46:
  221 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                                              1
Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:221:17:
  221 |    real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3)
      |                 1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:25:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                         1
Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:31:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                               1
Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:37:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                     1
Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:224:66:
  224 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                                  1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:225:57:
  225 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                         1
Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:54:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                      1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:42:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                          1
Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:47:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                               1
Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:52:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                    1
Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:165:34:
  165 | subroutine constrain_dist(fix,n,at,xyz,g,e)
      |                                  1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_pot.f90:180:13:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |             1
Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:13:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:58:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                          1
Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:179:17:
  179 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                 1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:179:24:
  179 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                        1
Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:179:31:
  179 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                               1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:179:38:
  179 |    real(wp)dda(3),ddb(3),ddc(3),ddd(3)
      |                                      1
Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:50:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                                  1
Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:66:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                                                  1
Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:58:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                                          1
Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:50:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                  1
Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:44:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                                            1
Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:28:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                            1
Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:32:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                1
Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:60:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                                                            1
Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:13:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |             1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:16:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:19:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                   1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:61:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                             1
Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:62:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                              1
Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:69:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                                     1
Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:176:16:
  176 |    integer i,j,k,l,m,mm
      |                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:176:18:
  176 |    integer i,j,k,l,m,mm
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:22:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                      1
Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:18:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                  1
Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:177:38:
  177 |    real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3)
      |                                      1
Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:18:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                  1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:177:44:
  177 |    real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3)
      |                                            1
Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:23:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                       1
Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:38:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                      1
Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:44:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                            1
Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:53:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                     1
Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:25:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                         1
Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:31:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                               1
Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:37:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                     1
Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:29:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                             1
Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:16:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                1
Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:35:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                   1
Warning: Unused variable ‘vab’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:52:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                                                    1
Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:22:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                      1
Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:28:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                            1
Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:178:42:
  178 |    real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3)
      |                                          1
Warning: Unused variable ‘vcb’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:180:66:
  180 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                                  1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:177:32:
  177 |    real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3)
      |                                1
Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:34:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                                  1
Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:181:40:
  181 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                                        1
Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:182:57:
  182 |    real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1
      |                                                         1
Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:88:29:
   88 | subroutine qpothess2(fix,n,at,xyz,h)
      |                             1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_pot.f90:99:40:
   99 |    real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3
      |                                        1
Warning: Unused variable ‘dy2’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:99:20:
   99 |    real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3
      |                    1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:99:17:
   99 |    real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3
      |                 1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:99:23:
   99 |    real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3
      |                       1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:99:26:
   99 |    real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3
      |                          1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/constrain_pot.f90:46:33:
   46 | subroutine constrain_pos(fix,n,at,xyz,g,e)
      |                                 1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_pot.f90:20:35:
   20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e)
      |                                   1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
[115/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_cqpath.f90.o -c ../src/cqpath.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/cqpath.f90:521:16:
  521 |     integer :: i,j,k,sr,so,x,nn
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:512:37:
  512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy)
      |                                     1
Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument]
../src/cqpath.f90:521:26:
  521 |     integer :: i,j,k,sr,so,x,nn
      |                          1
Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:490:16:
  490 |     real(8) :: b,c,d
      |                1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:490:18:
  490 |     real(8) :: b,c,d
      |                  1
Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:490:20:
  490 |     real(8) :: b,c,d
      |                    1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:487:19:
  487 |     integer :: i,so,sr
      |                   1
Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:344:17:
  344 |     real(8) fs_x0,fs_x1,fss_x0,fss_x1
      |                 1
Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:344:23:
  344 |     real(8) fs_x0,fs_x1,fss_x0,fss_x1
      |                       1
Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:350:18:
  350 |     integer :: i,j,nf
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:345:14:
  345 |     real(8) x0,x1,x2,y0,y1,y2
      |              1
Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:345:17:
  345 |     real(8) x0,x1,x2,y0,y1,y2
      |                 1
Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:345:20:
  345 |     real(8) x0,x1,x2,y0,y1,y2
      |                    1
Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:345:23:
  345 |     real(8) x0,x1,x2,y0,y1,y2
      |                       1
Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:345:26:
  345 |     real(8) x0,x1,x2,y0,y1,y2
      |                          1
Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:345:29:
  345 |     real(8) x0,x1,x2,y0,y1,y2
      |                             1
Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:128:39:
  128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2)
      |                                       1
Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument]
../src/cqpath.f90:45:28:
   45 |     real(8) :: strecke_X_inc, temp_strecke_X
      |                            1
Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable]
../src/cqpath.f90:45:44:
   45 |     real(8) :: strecke_X_inc, temp_strecke_X
      |                                            1
Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable]
../src/cqpath.f90: In function ‘__xtb_cqpath_MOD_cqpath_repos’:
../src/cqpath.f90:261:45: warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized]
  261 |             x_wert = x_wert + x_schritt*e2(i)
      |                                             ^
../src/cqpath.f90:151:18: note: ‘x_wert’ was declared here
  151 |     real(8) x_wert, x_anfang, x_ende, x_schritt
      |                  ^
[116/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_define.f90.o -c ../src/define.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[117/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/data.f90:690:42:
  690 |    integer :: nElem, iZp, iSh, lAng, iKind
      |                                          1
Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable]
../src/xtb/data.f90:619:35:
  619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, &
      |                                   1
Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument]
../src/xtb/data.f90:368:36:
  368 | subroutine writeInfo(self, unit, num)
      |                                    1
Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument]
[118/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/lebedev.f90:431:18:
  431 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:410:18:
  410 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:390:18:
  390 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:373:18:
  373 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:358:18:
  358 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:344:16:
  344 |    real(wp) :: a,b,v
      |                1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:344:18:
  344 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:332:16:
  332 |    real(wp) :: a,b,v
      |                1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:332:18:
  332 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:322:16:
  322 |    real(wp) :: a,b,v
      |                1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/solv/lebedev.f90:322:18:
  322 |    real(wp) :: a,b,v
      |                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
[119/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_david2.f90.o -c ../src/david2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/david2.f90:250:35:
  250 |    real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                   1
Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable]
../src/david2.f90:241:42:
  241 |    integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2
      |                                          1
Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable]
../src/david2.f90:239:24:
  239 |    integer iter,ineue(1),janf!,lun1,lun2
      |                        1
Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable]
../src/david2.f90:239:29:
  239 |    integer iter,ineue(1),janf!,lun1,lun2
      |                             1
Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable]
../src/david2.f90:240:49:
  240 |    integer iideks(maxiter),idum,j,jalt,ilauf,jneu
      |                                                 1
Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable]
../src/david2.f90:250:52:
  250 |    real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                                    1
Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable]
../src/david2.f90:52:35:
   52 |    real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                   1
Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable]
../src/david2.f90:45:42:
   45 |    integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2
      |                                          1
Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable]
../src/david2.f90:43:24:
   43 |    integer iter,ineue(1),janf,lun1,lun2
      |                        1
Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable]
../src/david2.f90:43:29:
   43 |    integer iter,ineue(1),janf,lun1,lun2
      |                             1
Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable]
../src/david2.f90:44:49:
   44 |    integer iideks(maxiter),idum,j,jalt,ilauf,jneu
      |                                                 1
Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable]
../src/david2.f90:52:52:
   52 |    real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                                    1
Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable]
[120/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_drsp.f.o -c ../src/drsp.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/drsp.f:185:72:
  185 |    10 E(I-1) = E(I)
      |                                                                        1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
../src/drsp.f:214:72:
  214 |    50    D(I) = D(I) - H
      |                                                                        1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1)
../src/drsp.f:336:72:
  336 |    10 E2(I-1) = E2(I)
      |                                                                        1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1)
../src/drsp.f:368:72:
  368 |    60    D(I) = D(I) - H
      |                                                                        1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1)
../src/drsp.f:611:72:
  611 |             DO 80   K = 1, J
      |                                                                        1
Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1)
../src/drsp.f:418:31:
  418 |       SUBROUTINE TRBAK3(NM,N,NV,A,M,Z)
      |                               1
Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument]
../src/drsp.f:502:40:
  502 |       SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA)
      |                                        1
Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument]
../src/drsp.f:502:44:
  502 |       SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA)
      |                                            1
Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument]
../src/drsp.f:502:27:
  502 |       SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA)
      |                           1
Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument]
../src/drsp.f:60:18:
   60 |       real(wp) esp,eta
      |                  1
Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable]
../src/drsp.f: In function ‘tqlrat_’:
../src/drsp.f:350:16: warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized]
  350 |             IF (E2(M) .LE. C) GO TO 40
      |                ^
../src/drsp.f:347:10: note: ‘c’ was declared here
  347 |          C = B * B
      |          ^
[121/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gfnff_ini2.f90:1609:23:
 1609 |       integer i,j,no,nc
      |                       1
Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1462:56:
 1462 |       integer i,ni,newi,j,newatom,tag,d,i1,ni1,iii,ii,jj,k,lin
      |                                                        1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1326:30:
 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo)
      |                              1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:1349:28:
 1349 |    real(wp) :: tsqrt2pi,bohr
      |                            1
Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1342:30:
 1342 |    integer  :: m,i,j,k,l,ii,jj,kk
      |                              1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1342:22:
 1342 |    integer  :: m,i,j,k,l,ii,jj,kk
      |                      1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1342:33:
 1342 |    integer  :: m,i,j,k,l,ii,jj,kk
      |                                 1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1342:24:
 1342 |    integer  :: m,i,j,k,l,ii,jj,kk
      |                        1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1343:20:
 1343 |    integer  :: ij,lj
      |                    1
Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1326:33:
 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo)
      |                                 1
Warning: Unused dummy argument ‘nb’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:1347:20:
 1347 |    real(wp) :: r2,r0
      |                    1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1346:27:
 1346 |    real(wp) :: gammij,sief1,sief2
      |                           1
Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1346:33:
 1346 |    real(wp) :: gammij,sief1,sief2
      |                                 1
Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1298:24:
 1298 |       integer n,ii,k,j,m,i,sc1
      |                        1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1147:47:
 1147 |       integer    a1,a2,a3,a4,a5,a6,a7,a8,a9,a10
      |                                               1
Warning: Unused variable ‘a10’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1147:37:
 1147 |       integer    a1,a2,a3,a4,a5,a6,a7,a8,a9,a10
      |                                     1
Warning: Unused variable ‘a7’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1147:40:
 1147 |       integer    a1,a2,a3,a4,a5,a6,a7,a8,a9,a10
      |                                        1
Warning: Unused variable ‘a8’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1147:43:
 1147 |       integer    a1,a2,a3,a4,a5,a6,a7,a8,a9,a10
      |                                           1
Warning: Unused variable ‘a9’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1140:25:
 1140 | subroutine getring36(n,at,nbin,a0_in,cout,irout)
      |                         1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:1152:21:
 1152 |       real*8  w(n),av,sd
      |                     1
Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1145:47:
 1145 |       integer    i1,i2,i3,i4,i5,i6,i7,i8,i9,i10
      |                                               1
Warning: Unused variable ‘i10’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1145:37:
 1145 |       integer    i1,i2,i3,i4,i5,i6,i7,i8,i9,i10
      |                                     1
Warning: Unused variable ‘i7’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1145:40:
 1145 |       integer    i1,i2,i3,i4,i5,i6,i7,i8,i9,i10
      |                                        1
Warning: Unused variable ‘i8’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1145:43:
 1145 |       integer    i1,i2,i3,i4,i5,i6,i7,i8,i9,i10
      |                                           1
Warning: Unused variable ‘i9’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1151:64:
 1151 |       integer adum1(0:n),adum2(0:n),kk,j,idum(maxr),same(maxr),k
      |                                                                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1146:47:
 1146 |       integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10
      |                                               1
Warning: Unused variable ‘n10’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1146:37:
 1146 |       integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10
      |                                     1
Warning: Unused variable ‘n7’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1146:40:
 1146 |       integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10
      |                                        1
Warning: Unused variable ‘n8’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1146:43:
 1146 |       integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10
      |                                           1
Warning: Unused variable ‘n9’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1152:24:
 1152 |       real*8  w(n),av,sd
      |                        1
Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1128:17:
 1128 |       integer ati,atj
      |                 1
Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1128:21:
 1128 |       integer ati,atj
      |                     1
Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1122:39:
 1122 |       subroutine hbonds(i,j,ci,cj,param,topo)
      |                                       1
Warning: Unused dummy argument ‘param’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:1065:28:
 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2)
      |                            1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:1079:25:
 1079 |       integer i,j,k,nh,ia,ix,lin,ij,inh,jnh
      |                         1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:1065:32:
 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2)
      |                                1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:818:27:
  818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2)
      |                           1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:818:65:
  818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2)
      |                                                                 1
Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:830:25:
  830 |       integer i,j,k,nh,ia,ix,lin,ij,inh,jnh
      |                         1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:818:31:
  818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2)
      |                               1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:770:26:
  770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2)
      |                          1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:770:73:
  770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2)
      |                                                                         1
Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:783:25:
  783 |       integer i,j,k,nh,ia,ix,lin,ij,inh,jnh
      |                         1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:770:30:
  770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2)
      |                              1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:697:27:
  697 | subroutine gfnff_hbset(n,at,xyz,sqrab,topo,nlist,hbthr1,hbthr2)
      |                           1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:709:25:
  709 |       integer i,j,k,nh,ia,ix,lin,ij,inh,jnh
      |                         1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:440:32:
  440 |       subroutine ringsatom(n,i,c,s,rings)
      |                                1
Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_ini2.f90:442:21:
  442 |       integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1
      |                     1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:442:53:
  442 |       integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1
      |                                                     1
Warning: Unused variable ‘rings1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:58:20:
   58 |       real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86)
      |                    1
Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:53:25:
   53 |       logical etacoord,da,strange_iat,metal_iat
      |                         1
Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:58:22:
   58 |       real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86)
      |                      1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:56:67:
   56 |       integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm
      |                                                                   1
Warning: Unused variable ‘hc_crit’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:56:17:
   56 |       integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:56:29:
   56 |       integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm
      |                             1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:53:47:
   53 |       logical etacoord,da,strange_iat,metal_iat
      |                                               1
Warning: Unused variable ‘metal_iat’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:56:26:
   56 |       integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm
      |                          1
Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:56:79:
   56 |       integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm
      |                                                                               1
Warning: Unused variable ‘nnf’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:58:14:
   58 |       real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86)
      |              1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini2.f90:53:37:
   53 |       logical etacoord,da,strange_iat,metal_iat
      |                                     1
Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable]
[122/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[123/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[124/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_charge_model.f90.o -c ../src/charge_model.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[125/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_elem.f90.o -c ../src/elem.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/elem.f90: In function ‘elem_’:
../src/elem.f90:48:8: warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized]
   48 |    do j=1,l
      |        ^
../src/elem.f90:45:28: note: ‘l’ was declared here
   45 |       if(key1(i:i).ne.' ') L=i
      |                            ^
[126/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/gfn1.f90:710:27:
  710 |    logical :: valShell(0:3)
      |                           1
Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable]
../src/xtb/gfn1.f90:636:17:
  636 |    integer :: iZp, iSh, jSh
      |                 1
Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable]
../src/xtb/gfn1.f90:635:33:
  635 |    integer :: mShell, nPrim, lAng
      |                                 1
Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable]
../src/xtb/gfn1.f90:635:27:
  635 |    integer :: mShell, nPrim, lAng
      |                           1
Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable]
../src/xtb/gfn1.f90:637:27:
  637 |    logical :: valShell(0:3)
      |                           1
Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable]
[127/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[128/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_expire.f90.o -c ../src/expire.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/expire.f90:27:20:
   27 |    parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3))
      |                    1
Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion]
../src/expire.f90:30:9:
   30 |    adate=365*val(1) + 30.5*val(2) + val(3) ! actual date
      |         1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/expire.f90:23:15:
   23 |    integer :: i,upper(3),lower(3),val(8),edate,cdate,adate
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
[129/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_features.F90.o -c ../src/features.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[130/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_eqrot.f90.o -c ../src/eqrot.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[131/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_foden.f90.o -c ../src/foden.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[132/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_david.f.o -c ../src/david.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/david.f:653:17:
  653 |       integer i,m,mp1
      |                 1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/david.f:653:21:
  653 |       integer i,m,mp1
      |                     1
Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable]
../src/david.f:328:17:
  328 |       integer i,m,mp1
      |                 1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/david.f:328:21:
  328 |       integer i,m,mp1
      |                     1
Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable]
../src/david.f:60:36:
   60 |       real*8, allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                    1
Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable]
../src/david.f:60:53:
   60 |       real*8, allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                                     1
Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable]
../src/david.f:385:36:
  385 |       real*4, allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                    1
Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable]
../src/david.f:385:53:
  385 |       real*4, allocatable :: AB(:,:),av(:),tmpav(:,:)
      |                                                     1
Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable]
../src/david.f: In function ‘ddavid_’:
../src/david.f:54:72: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized]
   54 |       integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2
      |                                                                        ^
../src/david.f: In function ‘sdavid_’:
../src/david.f:379:72: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized]
  379 |       integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2
      |                                                                        ^
[133/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_fragment.f90.o -c ../src/fragment.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/fragment.f90:75:39:
   75 |    integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n)
      |                                       1
Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable]
../src/fragment.f90:75:24:
   75 |    integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n)
      |                        1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
[134/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[135/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_fixparam.f90.o -c ../src/fixparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/fixparam.f90:86:23:
   86 |    integer  :: i,ii,j,k,l,m,mm
      |                       1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/fixparam.f90:86:25:
   86 |    integer  :: i,ii,j,k,l,m,mm
      |                         1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/fixparam.f90:86:30:
   86 |    integer  :: i,ii,j,k,l,m,mm
      |                              1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
[136/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[137/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_ifind.f90.o -c ../src/ifind.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/ifind.f90: In function ‘ifind_’:
../src/ifind.f90:33:18: warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized]
   33 | end function ifind
      |                  ^
../src/ifind.f90:22:16: note: ‘mem’ was declared here
   22 |    integer i,mem
      |                ^
[138/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfn_prparam.f90:18:38:
   18 | subroutine gfn1_prparam(iunit,n,at,par)
      |                                      1
Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument]
../src/gfn_prparam.f90:84:38:
   84 | subroutine gfn2_prparam(iunit,n,at,par)
      |                                      1
Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument]
../src/gfn_prparam.f90:142:38:
  142 | subroutine gfn0_prparam(iunit,n,at,par)
      |                                      1
Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument]
[139/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_header.f90.o -c ../src/header.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[140/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lin.f90.o -c ../src/lin.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[141/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[142/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lindh.f90.o -c ../src/lindh.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/lindh.f90:21:12:
   21 |    integer k, l
      |            1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/lindh.f90:21:15:
   21 |    integer k, l
      |               1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/lindh.f90:165:51:
  165 |    Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),&
      |                                                   1
Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable]
../src/lindh.f90:166:46:
  166 |       &       Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),&
      |                                              1
Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable]
../src/lindh.f90:165:67:
  165 |    Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),&
      |                                                                   1
Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable]
../src/lindh.f90:166:28:
  166 |       &       Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),&
      |                            1
Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable]
../src/lindh.f90:165:43:
  165 |    Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),&
      |                                           1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/lindh.f90:166:37:
  166 |       &       Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),&
      |                                     1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/lindh.f90:165:59:
  165 |    Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),&
      |                                                           1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/lindh.f90:166:20:
  166 |       &       Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),&
      |                    1
Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable]
[143/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/gbsa.f90:1136:18:
 1136 |    integer  :: i,j
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1096:17:
 1096 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                 1
Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1098:26:
 1098 |    real(wp) :: gg,expa,aii,egb
      |                          1
Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:45:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                                             1
Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1099:33:
 1099 |    real(wp) :: r0vdw,r01,r02,ar02
      |                                 1
Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:48:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                                                1
Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1096:33:
 1096 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                                 1
Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:20:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                    1
Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:30:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                              1
Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:36:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                                    1
Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:42:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                                          1
Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1101:20:
 1101 |    real(wp) :: dr(3),r
      |                    1
Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1098:22:
 1098 |    real(wp) :: gg,expa,aii,egb
      |                      1
Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:25:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                         1
Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1096:24:
 1096 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                        1
Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1096:29:
 1096 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                             1
Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1098:17:
 1098 |    real(wp) :: gg,expa,aii,egb
      |                 1
Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1100:21:
 1100 |    real(wp) :: grddbi,grddbj
      |                     1
Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1100:28:
 1100 |    real(wp) :: grddbi,grddbj
      |                            1
Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1091:15:
 1091 |    integer :: i,j,k,nnj
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1091:17:
 1091 |    integer :: i,j,k,nnj
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1091:19:
 1091 |    integer :: i,j,k,nnj
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1092:16:
 1092 |    integer :: kk
      |                1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1091:23:
 1091 |    integer :: i,j,k,nnj
      |                       1
Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:52:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                                                    1
Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1097:17:
 1097 |    real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg
      |                 1
Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1101:22:
 1101 |    real(wp) :: dr(3),r
      |                      1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1099:24:
 1099 |    real(wp) :: r0vdw,r01,r02,ar02
      |                        1
Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1099:28:
 1099 |    real(wp) :: r0vdw,r01,r02,ar02
      |                            1
Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1099:20:
 1099 |    real(wp) :: r0vdw,r01,r02,ar02
      |                    1
Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1096:20:
 1096 |    real(wp) :: aa,r2,fgb,fgb2,br3
      |                    1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1033:40:
 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient)
      |                                        1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:1012:26:
 1012 |    real(wp) :: hbed, dhbed
      |                          1
Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1014:24:
 1014 |    real(wp) :: sfw, dsfw, w3, w2, w1
      |                        1
Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1012:19:
 1012 |    real(wp) :: hbed, dhbed
      |                   1
Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1011:17:
 1011 |    integer  :: iz, nhb
      |                 1
Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1015:16:
 1015 |    integer  :: j
      |                1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1011:22:
 1011 |    integer  :: iz, nhb
      |                      1
Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1013:34:
 1013 |    real(wp) :: smaxd, sasad, sasaw
      |                                  1
Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1014:18:
 1014 |    real(wp) :: sfw, dsfw, w3, w2, w1
      |                  1
Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1014:36:
 1014 |    real(wp) :: sfw, dsfw, w3, w2, w1
      |                                    1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1014:32:
 1014 |    real(wp) :: sfw, dsfw, w3, w2, w1
      |                                1
Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1014:28:
 1014 |    real(wp) :: sfw, dsfw, w3, w2, w1
      |                            1
Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1016:23:
 1016 |    real(wp) :: wbh, wah
      |                       1
Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:1016:18:
 1016 |    real(wp) :: wbh, wah
      |                  1
Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:932:49:
  932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, &
      |                                                 1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:948:18:
  948 |    real(wp) rcutn2, lrcut2, srcut2
      |                  1
Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:851:18:
  851 |    real(wp) rcutn2, lrcut2, srcut2
      |                  1
Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable]
../src/solv/gbsa.f90:603:32:
  603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient)
      |                                1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:603:37:
  603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient)
      |                                     1
Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:603:52:
  603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient)
      |                                                    1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:555:35:
  555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift)
      |                                   1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:555:45:
  555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift)
      |                                             1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:528:30:
  528 | subroutine getEnergy(self, env, qat, qsh, energy)
      |                              1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:528:40:
  528 | subroutine getEnergy(self, env, qat, qsh, energy)
      |                                        1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:498:29:
  498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift)
      |                             1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:498:39:
  498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift)
      |                                       1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:498:64:
  498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift)
      |                                                                1
Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:448:34:
  448 | subroutine addBornMatrix(self, env, num, xyz, bornMat)
      |                                  1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:448:39:
  448 | subroutine addBornMatrix(self, env, num, xyz, bornMat)
      |                                       1
Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:448:44:
  448 | subroutine addBornMatrix(self, env, num, xyz, bornMat)
      |                                            1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/solv/gbsa.f90:220:29:
  220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, &
      |                             1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
[144/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/halogen.f90:47:20:
   47 |    real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm
      |                    1
Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable]
../src/xtb/halogen.f90:47:17:
   47 |    real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm
      |                 1
Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable]
../src/xtb/halogen.f90:44:15:
   44 |    integer :: m,k,AA,B,X,ati,atj
      |               1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/xtb/halogen.f90:33:26:
   33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g)
      |                          1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/xtb/halogen.f90:47:25:
   47 |    real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm
      |                         1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/xtb/halogen.f90:45:34:
   45 |    real(wp) :: cc,r0ax,t13,t14,t16
      |                                  1
Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable]
[145/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/cosmo.f90:829:41:
  829 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy)
      |                                         1
Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:804:18:
  804 |    real(wp) rcutn2, srcut2
      |                  1
Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:713:29:
  713 |    integer :: iat, ig, ii, c1, c2, cr
      |                             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:713:33:
  713 |    integer :: iat, ig, ii, c1, c2, cr
      |                                 1
Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:713:37:
  713 |    integer :: iat, ig, ii, c1, c2, cr
      |                                     1
Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:716:69:
  716 |    real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :)
      |                                                                     1
Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:714:18:
  714 |    real(wp) :: fep
      |                  1
Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:716:59:
  716 |    real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :)
      |                                                           1
Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:640:44:
  640 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                            1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:640:48:
  640 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                                1
Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:640:52:
  640 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                                    1
Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:644:36:
  644 |    real(wp), allocatable  :: g(:, :), rhs(:, :), work(:, :)
      |                                    1
Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:640:40:
  640 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                        1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:640:26:
  640 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                          1
Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:641:26:
  641 |    real(wp) :: tol, r_norm
      |                          1
Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:644:47:
  644 |    real(wp), allocatable  :: g(:, :), rhs(:, :), work(:, :)
      |                                               1
Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:644:59:
  644 |    real(wp), allocatable  :: g(:, :), rhs(:, :), work(:, :)
      |                                                           1
Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:543:44:
  543 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                            1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:543:48:
  543 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                                1
Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:543:52:
  543 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                                    1
Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:543:40:
  543 |    integer :: iat, istatus, n_iter, info, c1, c2, cr
      |                                        1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:544:26:
  544 |    real(wp) :: tol, r_norm
      |                          1
Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:547:59:
  547 |    real(wp), allocatable  :: g(:, :), rhs(:, :), work(:, :)
      |                                                           1
Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:395:27:
  395 |    real(wp) :: xx(1), esolv, keps
      |                           1
Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:368:37:
  368 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient)
      |                                     1
Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:368:52:
  368 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient)
      |                                                    1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:395:20:
  395 |    real(wp) :: xx(1), esolv, keps
      |                    1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/solv/cosmo.f90:368:42:
  368 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient)
      |                                          1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:341:30:
  341 | subroutine getEnergy(self, env, qat, qsh, energy)
      |                              1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:341:35:
  341 | subroutine getEnergy(self, env, qat, qsh, energy)
      |                                   1
Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:341:40:
  341 | subroutine getEnergy(self, env, qat, qsh, energy)
      |                                        1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:283:39:
  283 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift)
      |                                       1
Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:283:64:
  283 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift)
      |                                                                1
Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:241:27:
  241 | subroutine update(self, env, num, xyz)
      |                           1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/solv/cosmo.f90:241:32:
  241 | subroutine update(self, env, num, xyz)
      |                                1
Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument]
[146/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_intpack.f90.o -c ../src/intpack.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/intpack.f90:1436:29:
 1436 |       integer u,v,w,uvwt,rstt,uvwth
      |                             1
Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable]
../src/intpack.f90:1005:34:
 1005 | pure subroutine opad1(l,m,n,ga,v,d)
      |                                  1
Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument]
../src/intpack.f90:38:24:
   38 |    real(wp) :: e(3),d(3),olap3,efact,val
      |                        1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/intpack.f90:38:36:
   38 |    real(wp) :: e(3),d(3),olap3,efact,val
      |                                    1
Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable]
[147/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_freq_io.f90.o -c ../src/freq/io.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/freq/io.f90:84:28:
   84 |    character(len=5)  :: adum
      |                            1
Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable]
[148/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/dtrafo.f90:248:24:
  248 |   integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n
      |                        1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/dtrafo.f90:34:24:
   34 |   integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n
      |                        1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/dtrafo.f90:34:36:
   34 |   integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n
      |                                    1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
[149/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_dipole.f90.o -c ../src/dipole.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/dipole.f90:94:27:
   94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d)
      |                           1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/dipole.f90:38:65:
   38 |    real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg
      |                                                                 1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/dipole.f90:39:27:
   39 |    real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut
      |                           1
Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable]
../src/dipole.f90:34:22:
   34 |    integer  :: i,j,k,l
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/dipole.f90:37:36:
   37 |    integer  :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                    1
Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable]
../src/dipole.f90:37:39:
   37 |    integer  :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                       1
Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable]
../src/dipole.f90:37:31:
   37 |    integer  :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                               1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/dipole.f90:38:56:
   38 |    real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg
      |                                                        1
Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable]
../src/dipole.f90:37:33:
   37 |    integer  :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                 1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/dipole.f90:37:42:
   37 |    integer  :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                          1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/dipole.f90:37:45:
   37 |    integer  :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                             1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/dipole.f90:38:41:
   38 |    real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg
      |                                         1
Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable]
../src/dipole.f90:38:45:
   38 |    real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg
      |                                             1
Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable]
[150/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_locmode.f90.o -c ../src/locmode.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/locmode.f90:22:26:
   22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group)
      |                          1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/locmode.f90:32:49:
   32 |    real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:)
      |                                                 1
Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable]
../src/locmode.f90:29:29:
   29 |    integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36
      |                             1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/locmode.f90:29:42:
   29 |    integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36
      |                                          1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/locmode.f90:29:57:
   29 |    integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36
      |                                                         1
Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable]
../src/locmode.f90:30:41:
   30 |    real(wp) dum1,dum2,dd,vtyp(3),tors(n3)
      |                                         1
Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable]
../src/locmode.f90:30:32:
   30 |    real(wp) dum1,dum2,dd,vtyp(3),tors(n3)
      |                                1
Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable]
../src/locmode.f90:22:30:
   22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group)
      |                              1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/locmode.f90: In function ‘locmode_’:
../src/locmode.f90:41:17: warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized]
   41 |    nvar=highest-6
      |                 ^
../src/locmode.f90:29:50: note: ‘highest’ was declared here
   29 |    integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36
      |                                                  ^
[151/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_makel.f90.o -c ../src/makel.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[152/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_matinv.f90.o -c ../src/matinv.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/matinv.f90:47:21:
   47 |             a(i,j) = temp
      |                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/matinv.f90:55:21:
   55 |             a(i,j) = temp
      |                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/matinv.f90:63:32:
   63 |          if ( i.ne.k ) a(k,i) = a(k,i)/(-biga)
      |                                1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/matinv.f90:73:32:
   73 |          if ( j.ne.k ) a(j,k) = a(j,k)/biga
      |                                1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/matinv.f90:77:15:
   77 |       a(k,k) = 1.0/biga
      |               1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/matinv.f90:90:21:
   90 |             a(i,j) = temp
      |                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/matinv.f90:98:21:
   98 |             a(i,j) = temp
      |                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
[153/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_neighbor.f90.o -c ../src/neighbor.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/neighbor.f90:178:45:
  178 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1
      |                                             1
Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:178:27:
  178 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1
      |                           1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:176:27:
  176 |    integer  iat,i,j,k,ni,ii,jj,kk,ll
      |                           1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:176:30:
  176 |    integer  iat,i,j,k,ni,ii,jj,kk,ll
      |                              1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:176:33:
  176 |    integer  iat,i,j,k,ni,ii,jj,kk,ll
      |                                 1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:176:36:
  176 |    integer  iat,i,j,k,ni,ii,jj,kk,ll
      |                                    1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:176:24:
  176 |    integer  iat,i,j,k,ni,ii,jj,kk,ll
      |                        1
Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:178:33:
  178 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1
      |                                 1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:178:30:
  178 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1
      |                              1
Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:241:36:
  241 |    real(wp) rad(94),r,rr,rco,r2,f,a1
      |                                    1
Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:240:27:
  240 |    integer  iat,i,j,k,ni,ii,jj,kk,ll,lin
      |                           1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:240:30:
  240 |    integer  iat,i,j,k,ni,ii,jj,kk,ll,lin
      |                              1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:240:33:
  240 |    integer  iat,i,j,k,ni,ii,jj,kk,ll,lin
      |                                 1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:240:36:
  240 |    integer  iat,i,j,k,ni,ii,jj,kk,ll,lin
      |                                    1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:240:24:
  240 |    integer  iat,i,j,k,ni,ii,jj,kk,ll,lin
      |                        1
Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable]
../src/neighbor.f90:241:24:
  241 |    real(wp) rad(94),r,rr,rco,r2,f,a1
      |                        1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
[154/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_onetri.f90.o -c ../src/onetri.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/onetri.f90:59:68:
   19 |    use xtb_mctc_blas, only : blas_symm, blas_gemm
      |       2                                                             
......
   59 |       call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival)
      |                                                                    1
Warning: Mismatch in PURE attribute between (1) and (2)
../src/onetri.f90:58:60:
   19 |    use xtb_mctc_blas, only : blas_symm, blas_gemm
      |       2                                                     
......
   58 |       call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n)
      |                                                            1
Warning: Mismatch in PURE attribute between (1) and (2)
[155/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_hlex.f90.o -c ../src/hlex.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/hlex.f90:20:22:
   20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis)
      |                      1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/hlex.f90:20:45:
   20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis)
      |                                             1
Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument]
../src/hlex.f90:37:30:
   37 |    integer  :: mo,n,i,j,k,idum,ii
      |                              1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/hlex.f90:37:25:
   37 |    integer  :: mo,n,i,j,k,idum,ii
      |                         1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/hlex.f90:20:47:
   20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis)
      |                                               1
Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument]
[156/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/ls_rmsd.f90:57:35:
   57 |   real(dp), dimension(4,4) :: S, dS
      |                                   1
Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable]
../src/ls_rmsd.f90:55:40:
   55 |   real(dp) :: x_norm, y_norm, lambda, y1, y2, y3
      |                                        1
Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable]
../src/ls_rmsd.f90:55:44:
   55 |   real(dp) :: x_norm, y_norm, lambda, y1, y2, y3
      |                                            1
Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable]
../src/ls_rmsd.f90:55:48:
   55 |   real(dp) :: x_norm, y_norm, lambda, y1, y2, y3
      |                                                1
Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable]
[157/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pbc.f90.o -c ../src/pbc.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[158/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pqn.f90.o -c ../src/pqn.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/pqn.f90: In function ‘ncore_’:
../src/pqn.f90:60:18: warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized]
   60 | end function ncore
      |                  ^
../src/pqn.f90:37:37: note: ‘__result_ncore’ was declared here
   37 | pure elemental integer function ncore(at)
      |                                     ^
[159/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_printmold.f90.o -c ../src/printmold.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/printmold.f90:49:30:
   49 |    integer i,j,k,icount,jcount,z,nmomax,nop
      |                              1
Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable]
../src/printmold.f90:49:43:
   49 |    integer i,j,k,icount,jcount,z,nmomax,nop
      |                                           1
Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable]
../src/printmold.f90:158:13:
  158 |    real*8 dum
      |             1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/printmold.f90:157:30:
  157 |    integer i,j,k,icount,jcount,z,nmomax,nop
      |                              1
Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable]
../src/printmold.f90:157:43:
  157 |    integer i,j,k,icount,jcount,z,nmomax,nop
      |                                           1
Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable]
[160/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/pbc_tools.f90:407:15:
  407 |    integer :: i,j,k
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/pbc_tools.f90:407:17:
  407 |    integer :: i,j,k
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/pbc_tools.f90:407:19:
  407 |    integer :: i,j,k
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
[161/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_aespot.f90.o -c ../src/aespot.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/aespot.f90:22:43:
   22 |    integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/)
      |                                           1
Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value]
../src/aespot.f90:23:43:
   23 |    integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/)
      |                                           1
Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value]
../src/aespot.f90:1093:39:
 1093 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp)
      |                                       1
Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:1069:40:
 1069 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in)
      |                                        1
Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:1047:40:
 1047 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq)
      |                                        1
Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:1009:18:
 1009 |    real(wp) rco,f1,f2
      |                  1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/aespot.f90:1009:21:
 1009 |    real(wp) rco,f1,f2
      |                     1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/aespot.f90:986:14:
  986 |    integer i,j,k
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/aespot.f90:986:16:
  986 |    integer i,j,k
      |                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/aespot.f90:985:24:
  985 |    real(wp) rco,t1,t2,t3,t4,tmp1,tmp2
      |                        1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/aespot.f90:985:27:
  985 |    real(wp) rco,t1,t2,t3,t4,tmp1,tmp2
      |                           1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/aespot.f90:985:32:
  985 |    real(wp) rco,t1,t2,t3,t4,tmp1,tmp2
      |                                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/aespot.f90:985:37:
  985 |    real(wp) rco,t1,t2,t3,t4,tmp1,tmp2
      |                                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/aespot.f90:961:14:
  961 |    integer i,j
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/aespot.f90:906:29:
  906 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5)
      |                             1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:915:22:
  915 |    integer i,j,k,l,lin
      |                      1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/aespot.f90:863:18:
  863 |    integer  :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/aespot.f90:863:20:
  863 |    integer  :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/aespot.f90:863:30:
  863 |    integer  :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk
      |                              1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/aespot.f90:863:33:
  863 |    integer  :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk
      |                                 1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/aespot.f90:757:28:
  757 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, &
      |                            1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:768:25:
  768 |    real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi
      |                         1
Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable]
../src/aespot.f90:768:29:
  768 |    real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi
      |                             1
Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable]
../src/aespot.f90:768:33:
  768 |    real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi
      |                                 1
Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable]
../src/aespot.f90:772:23:
  772 |    integer i,j,k,l,m,ki,kj,kl
      |                       1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/aespot.f90:772:20:
  772 |    integer i,j,k,l,m,ki,kj,kl
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/aespot.f90:770:45:
  770 |    real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2
      |                                             1
Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable]
../src/aespot.f90:587:38:
  587 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                                      1
Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:587:44:
  587 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                                            1
Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:589:16:
  589 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/aespot.f90:589:36:
  589 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                                    1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/aespot.f90:589:27:
  589 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                           1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/aespot.f90:589:30:
  589 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                              1
Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable]
../src/aespot.f90:586:51:
  586 |    real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a
      |                                                   1
Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable]
../src/aespot.f90:587:20:
  587 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                    1
Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:587:24:
  587 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                        1
Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:586:59:
  586 |    real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a
      |                                                           1
Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable]
../src/aespot.f90:587:28:
  587 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                            1
Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:586:63:
  586 |    real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a
      |                                                               1
Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable]
../src/aespot.f90:587:32:
  587 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                                1
Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:459:38:
  459 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                                      1
Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:459:44:
  459 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                                            1
Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:461:16:
  461 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/aespot.f90:461:36:
  461 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                                    1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/aespot.f90:461:27:
  461 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                           1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/aespot.f90:461:30:
  461 |    integer i,j,k,l1,l2,ll,m,mx,ki,kj
      |                              1
Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable]
../src/aespot.f90:459:20:
  459 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                    1
Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:459:24:
  459 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                        1
Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:459:28:
  459 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                            1
Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:459:32:
  459 |    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
      |                                1
Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable]
../src/aespot.f90:406:33:
  406 |    integer i,j,k,l,ii,jj,ij,kl,kj
      |                                 1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/aespot.f90:406:30:
  406 |    integer i,j,k,l,ii,jj,ij,kl,kj
      |                              1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/aespot.f90:406:18:
  406 |    integer i,j,k,l,ii,jj,ij,kl,kj
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/aespot.f90:296:23:
  296 |    integer i,j,k,l,m,ki,kj,kl
      |                       1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/aespot.f90:296:20:
  296 |    integer i,j,k,l,m,ki,kj,kl
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/aespot.f90:289:44:
  289 |    real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2
      |                                            1
Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable]
../src/aespot.f90:150:34:
  150 |    integer i,j,k,l,ii,jj,kl,kj,lin
      |                                  1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/aespot.f90:113:16:
  113 |    real(wp) aesi
      |                1
Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable]
../src/aespot.f90:109:29:
  109 | subroutine unscalecamm(nat,at,dipm,qp)
      |                             1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:109:34:
  109 | subroutine unscalecamm(nat,at,dipm,qp)
      |                                  1
Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:114:16:
  114 |    integer i,iat
      |                1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/aespot.f90:92:27:
   92 | subroutine scalecamm(nat,at,dipm,qp)
      |                           1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:92:32:
   92 | subroutine scalecamm(nat,at,dipm,qp)
      |                                1
Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument]
../src/aespot.f90:96:16:
   96 |    integer i,iat
      |                1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:43:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                                           1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/aespot.f90:47:23:
   47 |    integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij
      |                       1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/aespot.f90:47:26:
   47 |    integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij
      |                          1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/aespot.f90:47:18:
   47 |    integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/aespot.f90:47:29:
   47 |    integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/aespot.f90:47:20:
   47 |    integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:18:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:21:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:15:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:27:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:30:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:33:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:36:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/aespot.f90:43:26:
   43 |    real(wp) tmp1,tmp2,tmp3,tmp4
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/aespot.f90:43:31:
   43 |    real(wp) tmp1,tmp2,tmp3,tmp4
      |                               1
Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable]
../src/aespot.f90:44:24:
   44 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
[162/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_solv_model.f90.o -c ../src/solv/model.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/solv/model.f90:187:19:
  187 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
[163/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/pseudodiag.f90:91:37:
   91 |             alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e))
      |                                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/pseudodiag.f90:92:36:
   92 |             betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c)
      |                                    1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/pseudodiag.f90:50:14:
   50 |     real*8:: b
      |              1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/pseudodiag.f90:48:20:
   48 |     integer :: bound
      |                    1
Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable]
../src/pseudodiag.f90:44:36:
   44 |     integer:: blocksize, batch, dest, nproc
      |                                    1
Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable]
../src/pseudodiag.f90:57:46:
   57 |     integer, allocatable, save :: indizes(:,:)
      |                                              1
Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable]
../src/pseudodiag.f90:41:15:
   41 |     integer:: j
      |               1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/pseudodiag.f90:43:42:
   43 |     integer:: aux_occ,aux_virt, loop_count
      |                                          1
Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable]
../src/pseudodiag.f90:42:15:
   42 |     integer:: m
      |               1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
[164/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_qsort.f90.o -c ../src/qsort.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/qsort.f90:51:22:
   51 |   integer  :: i, j, ii
      |                      1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
[165/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_readl2.f90.o -c ../src/readl2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/readl2.f90:74:12:
   74 |    integer i,e,ty
      |            1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
[166/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_readl.f90.o -c ../src/readl.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/readl.f90:121:5:
  121 |    61  continue
      |     1
Warning: Label 61 at (1) defined but not used [-Wunused-label]
[167/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/rmrottr.f90:97:25:
   97 |    integer         :: i,j
      |                         1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/rmrottr.f90:27:26:
   27 |    real*8          :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3)
      |                          1
Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable]
../src/rmrottr.f90:27:41:
   27 |    real*8          :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3)
      |                                         1
Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable]
../src/rmrottr.f90:27:46:
   27 |    real*8          :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3)
      |                                              1
Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable]
../src/rmrottr.f90:27:31:
   27 |    real*8          :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3)
      |                               1
Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable]
../src/rmrottr.f90:27:51:
   27 |    real*8          :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3)
      |                                                   1
Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable]
../src/rmrottr.f90:27:36:
   27 |    real*8          :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3)
      |                                    1
Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable]
[168/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_restart.f90.o -c ../src/restart.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/restart.f90:173:32:
  173 | subroutine write_restart_gff(env,fname,nat,version,topo)
      |                                1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/restart.f90:152:27:
  152 | subroutine writeRestart(env,wfx,fname,gfn_method)
      |                           1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/restart.f90:105:19:
  105 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/restart.f90:32:41:
   32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose)
      |                                         1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/restart.f90:46:19:
   46 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
[169/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_prmat.f90.o -c ../src/prmat.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/prmat.f90:130:19:
  130 |       IF(M)10,10,80
      |                   1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
../src/prmat.f90:149:14:
  149 |    20 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
../src/prmat.f90:162:14:
  162 |    30 K2=K2+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
../src/prmat.f90:163:16:
  163 |    40 KD=KD+NKPB
      |                1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1)
../src/prmat.f90:175:14:
  175 |    60 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1)
../src/prmat.f90:188:17:
  188 |       DO 90 J=1,N
      |                 1
Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1)
../src/prmat.f90:191:22:
  191 |    90 I2=I1+(NKPB-1)*N
      |                      1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1)
../src/prmat.f90:221:19:
  221 |       IF(M)10,10,80
      |                   1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
../src/prmat.f90:240:14:
  240 |    20 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
../src/prmat.f90:253:14:
  253 |    30 K2=K2+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
../src/prmat.f90:254:16:
  254 |    40 KD=KD+NKPB
      |                1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1)
../src/prmat.f90:266:14:
  266 |    60 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1)
../src/prmat.f90:279:17:
  279 |       DO 90 J=1,N
      |                 1
Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1)
../src/prmat.f90:282:22:
  282 |    90 I2=I1+(NKPB-1)*N
      |                      1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1)
../src/prmat.f90:313:19:
  313 |       IF(M)10,10,80
      |                   1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
../src/prmat.f90:332:14:
  332 |    20 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
../src/prmat.f90:345:14:
  345 |    30 K2=K2+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
../src/prmat.f90:346:16:
  346 |    40 KD=KD+NKPB
      |                1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1)
../src/prmat.f90:358:14:
  358 |    60 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1)
../src/prmat.f90:371:17:
  371 |       DO 90 J=1,N
      |                 1
Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1)
../src/prmat.f90:374:22:
  374 |    90 I2=I1+(NKPB-1)*N
      |                      1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1)
../src/prmat.f90:404:19:
  404 |       IF(M)10,10,80
      |                   1
Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1)
../src/prmat.f90:423:14:
  423 |    20 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1)
../src/prmat.f90:436:14:
  436 |    30 K2=K2+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1)
../src/prmat.f90:437:16:
  437 |    40 KD=KD+NKPB
      |                1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1)
../src/prmat.f90:449:14:
  449 |    60 K2=K1+KK
      |              1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1)
../src/prmat.f90:462:17:
  462 |       DO 90 J=1,N
      |                 1
Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1)
../src/prmat.f90:465:22:
  465 |    90 I2=I1+(NKPB-1)*N
      |                      1
Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1)
../src/prmat.f90:116:4:
  116 |  100  FORMAT('atoms : ',2X,6(4X,I4,2X))
      |    1
Warning: Label 100 at (1) defined but not used [-Wunused-label]
../src/prmat.f90:503:4:
  503 |  100  format(' #     : ',2x,6(4x,i4,2x))
      |    1
Warning: Label 100 at (1) defined but not used [-Wunused-label]
../src/prmat.f90:525:4:
  525 |  100  format(' #     : ',2x,6(4x,i4,2x))
      |    1
Warning: Label 100 at (1) defined but not used [-Wunused-label]
[170/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_rmsd.f90.o -c ../src/rmsd.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/rmsd.f90:64:32:
   64 |    character*80 atmp1,atmp2,atmp
      |                                1
Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable]
../src/rmsd.f90:68:17:
   68 |    integer n,idum
      |                 1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
[171/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/shiftlp.f90:19:23:
   19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez)
      |                       1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/shiftlp.f90: In function ‘shiftlp_’:
../src/shiftlp.f90:64:11: warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized]
   64 |    ex=xsave
      |           ^
../src/shiftlp.f90:25:49: note: ‘xsave’ was declared here
   25 |    real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax
      |                                                 ^
../src/shiftlp.f90:65:11: warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized]
   65 |    ey=ysave
      |           ^
../src/shiftlp.f90:25:55: note: ‘ysave’ was declared here
   25 |    real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax
      |                                                       ^
../src/shiftlp.f90:66:11: warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized]
   66 |    ez=zsave
      |           ^
../src/shiftlp.f90:25:61: note: ‘zsave’ was declared here
   25 |    real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax
      |                                                             ^
[172/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_intgrad.f90.o -c ../src/intgrad.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/intgrad.f90:1300:25:
 1300 |    real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj
      |                         1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1303:19:
 1303 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6)
      |                   1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:48:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                                                1
Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:38:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                                      1
Warning: Unused variable ‘hii’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:43:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                                           1
Warning: Unused variable ‘hjj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1299:29:
 1299 |    integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk
      |                             1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1304:65:
 1304 |    integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax
      |                                                                 1
Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:33:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                                 1
Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1299:18:
 1299 |    integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1265:57:
 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, &
      |                                                         1
Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:1265:52:
 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, &
      |                                                    1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:1303:27:
 1303 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6)
      |                           1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:56:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                                                        1
Warning: Unused variable ‘shpoly’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1300:16:
 1300 |    real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj
      |                1
Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:29:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                             1
Warning: Unused variable ‘zetaij’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:17:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                 1
Warning: Unused variable ‘zi’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1307:21:
 1307 |    real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
      |                     1
Warning: Unused variable ‘zj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1208:45:
 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v)
      |                                             1
Warning: Unused dummy argument ‘alpi’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:1208:50:
 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v)
      |                                                  1
Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:1208:40:
 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v)
      |                                        1
Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:1070:52:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                                    1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1075:19:
 1075 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                   1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1069:14:
 1069 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |              1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1069:17:
 1069 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                 1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1069:20:
 1069 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                    1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:43:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                           1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1074:27:
 1074 |    real(wp)  ra(3),rb(3),f1,f2,point(3)
      |                           1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1074:30:
 1074 |    real(wp)  ra(3),rb(3),f1,f2,point(3)
      |                              1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:14:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:38:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:41:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:35:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:44:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:47:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                               1
Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:18:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:29:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:20:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:50:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                                  1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:53:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                                     1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1067:32:
 1067 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1035:44:
 1035 | subroutine sdqint(nShell,angShell,nat,at,nbf,nao,xyz,intcut,caoshell,saoshell, &
      |                                            1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:1075:27:
 1075 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                           1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:18:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:21:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1069:34:
 1069 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                                  1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1069:30:
 1069 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                              1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1069:25:
 1069 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                         1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:15:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1068:36:
 1068 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                    1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1068:42:
 1068 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                          1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:27:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:30:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:33:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:36:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:41:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                         1
Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1068:26:
 1068 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1068:31:
 1068 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                               1
Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:1070:24:
 1070 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:974:48:
  974 |    real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8)
      |                                                1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:898:48:
  898 |    real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8)
      |                                                1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:823:42:
  823 |    real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8)
      |                                          1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:802:78:
  802 | pure subroutine get_grad_overlap(icao,jcao,naoi,naoj,ishtyp,jshtyp,ri,rj,point,intcut, &
      |                                                                              1
Warning: Unused dummy argument ‘point’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:751:42:
  751 |    real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8)
      |                                          1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:607:56:
  607 | pure subroutine multipole_grad_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d, ds3d)
      |                                                        1
Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:557:50:
  557 | pure subroutine overlap_grad_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d, ds3d)
      |                                                  1
Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:509:47:
  509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d)
      |                                               1
Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:509:51:
  509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d)
      |                                                   1
Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:474:41:
  474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d)
      |                                         1
Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:474:45:
  474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d)
      |                                             1
Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument]
../src/intgrad.f90:485:15:
  485 |    integer :: i, j, k, l
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:485:18:
  485 |    integer :: i, j, k, l
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:386:15:
  386 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:361:15:
  361 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:270:15:
  270 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:239:15:
  239 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/intgrad.f90:168:20:
  168 |    integer ii,jj,m,n
      |                    1
Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable]
[173/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/molecule.f90:725:16:
  725 |    integer  :: i,iat
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:675:23:
  675 |    integer  :: iat,info
      |                       1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:673:61:
  673 |    real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3)
      |                                                             1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:673:52:
  673 |    real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3)
      |                                                    1
Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:216:27:
  216 |    integer :: nAt, nId, iAt, iId
      |                           1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:214:32:
  214 |    integer, allocatable :: id(:)
      |                                1
Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:216:32:
  216 |    integer :: nAt, nId, iAt, iId
      |                                1
Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:216:22:
  216 |    integer :: nAt, nId, iAt, iId
      |                      1
Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:215:54:
  215 |    character(len=symbolLength), allocatable :: sTmp(:)
      |                                                      1
Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable]
../src/type/molecule.f90:633:0:
  633 | pure function molecular_mass(self) result(molmass)
Warning: ‘molecular_mass’ defined but not used [-Wunused-function]
../src/type/molecule.f90: In function ‘__xtb_type_molecule_MOD_mol_set_nuclear_charge’:
../src/type/molecule.f90:553:63: warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized]
  553 |       self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i)))
      |                                                               ^
../src/type/molecule.f90:558:37: note: ‘__result_ncore’ was declared here
  558 | pure elemental integer function ncore(at)
      |                                     ^
[174/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_spline2.f90.o -c ../src/spline2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[175/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_slater.f90.o -c ../src/slater.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[176/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_setparam.f90.o -c ../src/setparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/setparam.f90:172:26:
  172 |    integer,private :: idum
      |                          1
Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value]
[177/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_utils.f90.o -c ../src/api/utils.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/api/utils.f90:57:72:
   57 |    lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char
      |                                                                        1
Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation]
[178/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scanparam.f90.o -c ../src/scanparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/scanparam.f90:121:35:
  121 | subroutine setup_constrain_pot(n,at,xyz)
      |                                   1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
[179/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/io/reader/genformat.f90:45:41:
   45 |    integer :: error, ndim, ii, jj, jbatch, iline
      |                                         1
Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable]
../src/io/reader/genformat.f90:43:40:
   43 |    character(len=:), allocatable :: line
      |                                        1
Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable]
../src/io/reader/genformat.f90: In function ‘__xtb_io_reader_genformat_MOD_readhessiandftbplus’:
../src/io/reader/genformat.f90:50:7: warning: ‘error’ is used uninitialized [-Wuninitialized]
   50 |    if (error /= 0) then
      |       ^
../src/io/reader/genformat.f90:45:19: note: ‘error’ declared here
   45 |    integer :: error, ndim, ii, jj, jbatch, iline
      |                   ^
[180/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_freq_project.f90.o -c ../src/freq/project.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[181/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[182/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[183/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/io/writer/turbomole.f90: In function ‘__xtb_io_writer_turbomole_MOD_writenormalmodesturbomole’:
../src/io/writer/turbomole.f90:157:18: warning: ‘h.offset’ is used uninitialized [-Wuninitialized]
  157 |    h = normalModes
      |                  ^
../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here
  152 |    real(wp), allocatable :: h(:, :)
      |                                   ^
../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized]
  157 |    h = normalModes
      |                  ^
../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here
  152 |    real(wp), allocatable :: h(:, :)
      |                                   ^
../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized]
  157 |    h = normalModes
      |                  ^
../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here
  152 |    real(wp), allocatable :: h(:, :)
      |                                   ^
../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized]
  157 |    h = normalModes
      |                  ^
../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here
  152 |    real(wp), allocatable :: h(:, :)
      |                                   ^
../src/io/writer/turbomole.f90:157:18: warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized]
  157 |    h = normalModes
      |                  ^
../src/io/writer/turbomole.f90:152:35: note: ‘h’ declared here
  152 |    real(wp), allocatable :: h(:, :)
      |                                   ^
[184/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_writer.f90.o -c ../src/io/writer.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/io/writer.f90:36:66:
   36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number)
      |                                                                  1
Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument]
[185/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_data.f90.o -c ../src/iff/data.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[186/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[187/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_data.f90.o -c ../src/type/data.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[188/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[189/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/model_hessian.f90:2215:4:
 2215 |  777  Do kAtom = 1, nAtoms
      |    1
Warning: Label 777 at (1) defined but not used [-Wunused-label]
../src/model_hessian.f90:2650:3:
 2650 | 444     Continue
      |   1
Warning: Label 444 at (1) defined but not used [-Wunused-label]
../src/model_hessian.f90:2502:3:
 2502 |  20    Continue
      |   1
Warning: Label 20 at (1) defined but not used [-Wunused-label]
../src/model_hessian.f90:2279:3:
 2279 |  10         Continue
      |   1
Warning: Label 10 at (1) defined but not used [-Wunused-label]
../src/model_hessian.f90:2282:2:
 2282 |  5       Continue
      |  1
Warning: Label 5 at (1) defined but not used [-Wunused-label]
../src/model_hessian.f90:1817:17:
 1817 |    real(wp) :: es,expterm,erfterm
      |                 1
Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1790:45:
 1790 |    real(wp),allocatable   :: hessian(:,:,:,:) ! molecular hessian of IES
      |                                             1
Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1818:19:
 1818 |    real(wp) :: htmp,rxr(3,3)
      |                   1
Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1812:22:
 1812 |    integer  :: i,j,k,l
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1816:21:
 1816 |    real(wp) :: lambda
      |                     1
Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1819:21:
 1819 |    real(wp) :: rcovij,rr
      |                     1
Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1819:24:
 1819 |    real(wp) :: rcovij,rr
      |                        1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1832:34:
 1832 |    real(wp),allocatable :: temp(:)
      |                                  1
Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1815:27:
 1815 |    real(wp) :: arg,arg2,tmp,dtmp
      |                           1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1589:21:
 1589 |    real(wp) :: rij(3),rij1,brij(3,2)
      |                     1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1590:21:
 1590 |    real(wp) :: rjk(3),rjk1,brjk(3,2)
      |                     1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1591:21:
 1591 |    real(wp) :: rkl(3),rkl1,brkl(3,2)
      |                     1
Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1325:19:
 1325 |    real(wp) :: beta,tij,tau
      |                   1
Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1194:19:
 1194 |    real(wp) :: beta,tij,tau,dum(3,4,3,4)
      |                   1
Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:1193:35:
 1193 |    real(wp) :: cosfi2,cosfi3,cosfi4
      |                                   1
Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:979:20:
  979 |    real(wp) :: alpha
      |                    1
Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:593:19:
  593 |    real(wp) :: beta,tij,tau
      |                   1
Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:587:19:
  587 |    integer  :: i,ir,j,jr,k,kr,l,lr,ic,jc
      |                   1
Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:587:24:
  587 |    integer  :: i,ir,j,jr,k,kr,l,lr,ic,jc
      |                        1
Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:587:29:
  587 |    integer  :: i,ir,j,jr,k,kr,l,lr,ic,jc
      |                             1
Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:587:34:
  587 |    integer  :: i,ir,j,jr,k,kr,l,lr,ic,jc
      |                                  1
Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:469:30:
  469 |    real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij
      |                              1
Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:470:30:
  470 |    real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk
      |                              1
Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:471:30:
  471 |    real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl
      |                              1
Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:473:19:
  473 |    real(wp) :: beta,tij,tau
      |                   1
Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:472:35:
  472 |    real(wp) :: cosfi2,cosfi3,cosfi4
      |                                   1
Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:264:20:
  264 |    real(wp) :: alpha
      |                    1
Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:3153:38:
 3153 |       subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2)
      |                                      1
Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument]
../src/model_hessian.f90:2133:21:
 2133 |       real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), &
      |                     1
Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:2133:27:
 2133 |       real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), &
      |                           1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:2134:24:
 2134 |      &   vdw(3,3), dr(3)
      |                        1
Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:2135:18:
 2135 |       integer kxyz, lxyz
      |                  1
Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable]
../src/model_hessian.f90:2135:24:
 2135 |       integer kxyz, lxyz
      |                        1
Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable]
In function ‘__xtb_modelhessian_MOD_mh_swart_torsion’,
    inlined from ‘__xtb_modelhessian_MOD_mh_swart’ at ../src/model_hessian.f90:133:74:
../src/model_hessian.f90:494:19: warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized]
  494 |                if (ij.le.kl) cycle torsion_lAt
      |                   ^
../src/model_hessian.f90: In function ‘__xtb_modelhessian_MOD_mh_swart’:
../src/model_hessian.f90:464:34: note: ‘kl’ was declared here
  464 |    integer  :: i,j,k,l,ic,jc,ij,kl
      |                                  ^
[190/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/disp/ncoord.f90:1041:34:
 1041 |    real(wp) :: rij(3), r, rco, den, rr, r2, t(3)
      |                                  1
Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:1041:38:
 1041 |    real(wp) :: rij(3), r, rco, den, rr, r2, t(3)
      |                                      1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:969:34:
  969 |    real(wp) :: rij(3), r, rco, den, rr, r2, t(3)
      |                                  1
Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:969:38:
  969 |    real(wp) :: rij(3), r, rco, den, rr, r2, t(3)
      |                                      1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:770:42:
  770 |    real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp
      |                                          1
Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:700:53:
  700 |    real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp
      |                                                     1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:700:42:
  700 |    real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp
      |                                          1
Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:587:46:
  587 |    real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp
      |                                              1
Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:481:34:
  481 |    real(wp) :: rij(3), r, rco, den, rr, r2, tmp
      |                                  1
Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:481:38:
  481 |    real(wp) :: rij(3), r, rco, den, rr, r2, tmp
      |                                      1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:397:34:
  397 |    real(wp) :: rij(3), r, rco, den, rr, r2, t(3)
      |                                  1
Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:397:38:
  397 |    real(wp) :: rij(3), r, rco, den, rr, r2, t(3)
      |                                      1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:346:22:
  346 |    real(wp) :: expterm
      |                      1
Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable]
../src/disp/ncoord.f90:292:34:
  292 |    real(wp) :: rij(3), r, rco, den, tmp, r2
      |                                  1
Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable]
[191/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/disp/dftd3.f90:745:60:
  745 |    integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik
      |                                                            1
Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:723:42:
  723 |       & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, &
      |                                          1
Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd3.f90:693:27:
  693 |    integer :: iat, jat, ati, atj, ij, img
      |                           1
Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:693:32:
  693 |    integer :: iat, jat, ati, atj, ij, img
      |                                1
Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:63:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                                               1
Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:54:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                                      1
Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:58:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                                          1
Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:696:47:
  696 |    real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp
      |                                               1
Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:696:17:
  696 |    real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp
      |                 1
Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:696:24:
  696 |    real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp
      |                        1
Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:696:40:
  696 |    real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp
      |                                        1
Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:696:34:
  696 |    real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp
      |                                  1
Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:693:17:
  693 |    integer :: iat, jat, ati, atj, ij, img
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:693:36:
  693 |    integer :: iat, jat, ati, atj, ij, img
      |                                    1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:693:41:
  693 |    integer :: iat, jat, ati, atj, ij, img
      |                                         1
Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:693:22:
  693 |    integer :: iat, jat, ati, atj, ij, img
      |                      1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:25:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                         1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:37:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:21:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                     1
Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:33:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                 1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:50:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                                  1
Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:41:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                         1
Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:695:45:
  695 |    real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10
      |                                             1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:484:29:
  484 |       & (mol, neighs, neighs3, neighlist, par, weighting_factor, &
      |                             1
Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd3.f90:393:38:
  393 |       & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, &
      |                                      1
Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd3.f90:72:36:
   72 |    integer :: iat, ati, iref, icount
      |                                    1
Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f90:884:0:
  884 | elemental function pair_scale(iat, jat) result(scale)
Warning: ‘pair_scale’ defined but not used [-Wunused-function]
[192/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[193/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_json.f90.o -c ../src/main/json.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/main/json.f90:63:15:
   63 |     (ijson, mol, wfx, xbas, sccres, freqres)
      |               1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/main/json.f90:63:26:
   63 |     (ijson, mol, wfx, xbas, sccres, freqres)
      |                          1
Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument]
[194/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/disp/dftd3.f:345:4:
  345 |  999  continue
      |    1
Warning: Label 999 at (1) defined but not used [-Wunused-label]
../src/disp/dftd3.f:377:15:
  377 |       integer i,j,a,b
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:363:28:
  363 |      .           izi,izj,iat,jat,c6check,dc6i,dc6j)
      |                            1
Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd3.f:377:17:
  377 |       integer i,j,a,b
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:363:32:
  363 |      .           izi,izj,iat,jat,c6check,dc6i,dc6j)
      |                                1
Warning: Unused dummy argument ‘jat’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd3.f:59:24:
   59 |       real(wp) dc6,c6chk !d(C6ij)/d(r_ij)
      |                        1
Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:46:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                                              1
Warning: Unused variable ‘c8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:61:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                                             1
Warning: Unused variable ‘damp1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:33:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                 1
Warning: Unused variable ‘damp10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:20:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                    1
Warning: Unused variable ‘damp6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:26:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                          1
Warning: Unused variable ‘damp8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:59:18:
   59 |       real(wp) dc6,c6chk !d(C6ij)/d(r_ij)
      |                  1
Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:60:27:
   60 |       real(wp) expterm,dcni
      |                           1
Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:47:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                               1
Warning: Unused variable ‘displ’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:41:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                         1
Warning: Unused variable ‘dispr’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:57:19:
   57 |       real(wp) drik,drjk
      |                   1
Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:57:24:
   57 |       real(wp) drik,drjk
      |                        1
Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:17:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                 1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:20:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                    1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:23:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                       1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:43:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                           1
Warning: Unused variable ‘e10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:47:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                               1
Warning: Unused variable ‘e12’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:36:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                    1
Warning: Unused variable ‘e6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:57:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                                         1
Warning: Unused variable ‘e6abc’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:47:39:
   47 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                       1
Warning: Unused variable ‘e8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:42:18:
   42 |       logical echo
      |                  1
Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:25:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                         1
Warning: Unused variable ‘gc6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:18:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                  1
Warning: Unused variable ‘gx1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:30:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                              1
Warning: Unused variable ‘gx2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:22:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                      1
Warning: Unused variable ‘gy1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:34:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                                  1
Warning: Unused variable ‘gy2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:26:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                          1
Warning: Unused variable ‘gz1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:49:38:
   49 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                                      1
Warning: Unused variable ‘gz2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:44:23:
   44 |       integer iat,jat,i,j,kat
      |                       1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:44:25:
   44 |       integer iat,jat,i,j,kat
      |                         1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:85:38:
   85 |       integer mat,linim,linjm,linkm,kk
      |                                      1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:79:19:
   79 |       real(wp) labc,rabc
      |                   1
Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:85:23:
   85 |       integer mat,linim,linjm,linkm,kk
      |                       1
Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:85:29:
   85 |       integer mat,linim,linjm,linkm,kk
      |                             1
Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:85:35:
   85 |       integer mat,linim,linjm,linkm,kk
      |                                   1
Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:85:17:
   85 |       integer mat,linim,linjm,linkm,kk
      |                 1
Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:41:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                         1
Warning: Unused variable ‘r10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:45:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                             1
Warning: Unused variable ‘r12’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:52:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                                    1
Warning: Unused variable ‘r235’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:79:24:
   79 |       real(wp) labc,rabc
      |                        1
Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:54:28:
   54 |       real(wp) rij(3),rik(3),rjk(3),r7,r9
      |                            1
Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:55:23:
   55 |       real(wp) rik_dist,rjk_dist
      |                       1
Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:54:35:
   54 |       real(wp) rij(3),rik(3),rjk(3),r7,r9
      |                                   1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:55:32:
   55 |       real(wp) rik_dist,rjk_dist
      |                                1
Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:51:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                                   1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:52:18:
   52 |       real(wp) rs6,rs8
      |                  1
Warning: Unused variable ‘rs6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:52:22:
   52 |       real(wp) rs6,rs8
      |                      1
Warning: Unused variable ‘rs8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:50:20:
   50 |       real(wp) rthr3,s6
      |                    1
Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:18:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                  1
Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:35:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                   1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:46:55:
   46 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                                       1
Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:30:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                              1
Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:48:57:
   48 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                                         1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:66:21:
   66 |       real(wp) vec(3),vec2(3)
      |                     1
Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:66:29:
   66 |       real(wp) vec(3),vec2(3)
      |                             1
Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:42:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                          1
Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:36:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                    1
Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:45:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                             1
Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:39:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                       1
Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:45:48:
   45 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                                1
Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:469:24:
  469 |       real(wp) dc6,c6chk !d(C6ij)/d(r_ij)
      |                        1
Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:46:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                                              1
Warning: Unused variable ‘c8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:61:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                                             1
Warning: Unused variable ‘damp1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:33:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                 1
Warning: Unused variable ‘damp10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:20:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                    1
Warning: Unused variable ‘damp6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:26:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                          1
Warning: Unused variable ‘damp8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:491:61:
  491 |       real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang
      |                                                             1
Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:469:18:
  469 |       real(wp) dc6,c6chk !d(C6ij)/d(r_ij)
      |                  1
Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:491:50:
  491 |       real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang
      |                                                  1
Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:470:27:
  470 |       real(wp) expterm,dcni
      |                           1
Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:491:56:
  491 |       real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang
      |                                                        1
Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:33:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                 1
Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:47:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                               1
Warning: Unused variable ‘displ’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:41:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                         1
Warning: Unused variable ‘dispr’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:467:19:
  467 |       real(wp) drik,drjk
      |                   1
Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:467:24:
  467 |       real(wp) drik,drjk
      |                        1
Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:17:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                 1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:20:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                    1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:23:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                       1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:43:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                           1
Warning: Unused variable ‘e10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:47:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                               1
Warning: Unused variable ‘e12’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:36:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                    1
Warning: Unused variable ‘e6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:57:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                                         1
Warning: Unused variable ‘e6abc’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:39:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                       1
Warning: Unused variable ‘e8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:470:22:
  470 |       real(wp) expterm,dcni
      |                      1
Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:25:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                         1
Warning: Unused variable ‘gc6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:18:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                  1
Warning: Unused variable ‘gx1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:30:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                              1
Warning: Unused variable ‘gx2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:22:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                      1
Warning: Unused variable ‘gy1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:34:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                                  1
Warning: Unused variable ‘gy2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:26:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                          1
Warning: Unused variable ‘gz1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:461:38:
  461 |       real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr
      |                                      1
Warning: Unused variable ‘gz2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:456:23:
  456 |       integer iat,jat,i,j,kat
      |                       1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:456:25:
  456 |       integer iat,jat,i,j,kat
      |                         1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:493:38:
  493 |       integer mat,linim,linjm,linkm,kk
      |                                      1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:487:19:
  487 |       real(wp) labc,rabc
      |                   1
Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:493:23:
  493 |       integer mat,linim,linjm,linkm,kk
      |                       1
Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:493:29:
  493 |       integer mat,linim,linjm,linkm,kk
      |                             1
Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:493:35:
  493 |       integer mat,linim,linjm,linkm,kk
      |                                   1
Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:493:17:
  493 |       integer mat,linim,linjm,linkm,kk
      |                 1
Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:41:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                         1
Warning: Unused variable ‘r10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:45:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                             1
Warning: Unused variable ‘r12’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:52:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                                    1
Warning: Unused variable ‘r235’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:31:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                               1
Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:28:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                            1
Warning: Unused variable ‘r42’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:34:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                  1
Warning: Unused variable ‘r6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:464:38:
  464 |       real(wp) rij(3),rik(3),rjk(3),r7,r9
      |                                      1
Warning: Unused variable ‘r7’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:37:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                     1
Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:464:41:
  464 |       real(wp) rij(3),rik(3),rjk(3),r7,r9
      |                                         1
Warning: Unused variable ‘r9’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:487:24:
  487 |       real(wp) labc,rabc
      |                        1
Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:468:21:
  468 |       real(wp) rcovij
      |                     1
Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:464:28:
  464 |       real(wp) rij(3),rik(3),rjk(3),r7,r9
      |                            1
Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:465:23:
  465 |       real(wp) rik_dist,rjk_dist
      |                       1
Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:464:35:
  464 |       real(wp) rij(3),rik(3),rjk(3),r7,r9
      |                                   1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:465:32:
  465 |       real(wp) rik_dist,rjk_dist
      |                                1
Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:51:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                                   1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:462:20:
  462 |       real(wp) rthr3,s6
      |                    1
Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:18:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                  1
Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:35:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                   1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:55:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                                       1
Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:48:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                                1
Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:458:51:
  458 |       real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1
      |                                                   1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:30:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                              1
Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:459:52:
  459 |       real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1
      |                                                    1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:460:57:
  460 |       real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2
      |                                                         1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:476:21:
  476 |       real(wp) vec(3),vec2(3)
      |                     1
Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:476:29:
  476 |       real(wp) vec(3),vec2(3)
      |                             1
Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:480:31:
  480 |       real(wp) dc6iji,dc6ijj,x1
      |                               1
Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:42:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                          1
Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:36:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                    1
Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:45:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                             1
Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:39:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                       1
Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:457:48:
  457 |       real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc
      |                                                1
Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable]
../src/disp/dftd3.f:598:39:
  598 |       real(wp)  cn1,cn2,r,rsum,csum,tmp,tmp1
      |                                       1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
[195/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[196/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coffee.f90.o -c ../src/coffee.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[197/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/xtb/repulsion.F90:186:41:
  186 |    real(wp) :: alpha, zeff, kExp, cutoff2
      |                                         1
Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable]
[198/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_detrotra.f90.o -c ../src/detrotra.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[199/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/basisset.f90:322:12:
  322 |    integer i,j,k,l
      |            1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:322:14:
  322 |    integer i,j,k,l
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:322:16:
  322 |    integer i,j,k,l
      |                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:322:18:
  322 |    integer i,j,k,l
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:40:19:
   40 |    integer  :: elem,valao
      |                   1
Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:41:16:
   41 |    integer  :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:34:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                  1
Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:37:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                     1
Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:41:78:
   41 |    integer  :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn
      |                                                                              1
Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:47:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                               1
Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:41:82:
   41 |    integer  :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn
      |                                                                                  1
Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:61:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                                             1
Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:44:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                            1
Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:58:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                                          1
Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:42:52:
   42 |    real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level
      |                                                    1
Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable]
../src/xtb/basisset.f90:407:25:
  407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao)
      |                         ^
Warning: ‘set_s_function’ defined but not used [-Wunused-function]
../src/xtb/basisset.f90:450:25:
  450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao)
      |                         ^
Warning: ‘set_p_function’ defined but not used [-Wunused-function]
[200/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_cube.f90.o -c ../src/cube.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/cube.f90:223:40:
  223 |                               cb(k,j,i)=cb(k,j,i)+cc*f1*f2
      |                                        1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/cube.f90:38:41:
   38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis)
      |                                         1
Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument]
../src/cube.f90:63:23:
   63 |    real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3
      |                       1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/cube.f90:62:18:
   62 |    real*8 thr,thr3,intcut,intcut2,boff
      |                  1
Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable]
../src/cube.f90:64:55:
   64 |    real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod
      |                                                       1
Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable]
../src/cube.f90:63:30:
   63 |    real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3
      |                              1
Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable]
../src/cube.f90:64:53:
   64 |    real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod
      |                                                     1
Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable]
[201/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[202/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_anc.f90.o -c ../src/type/anc.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/anc.f90:365:84:
   20 |    use xtb_mctc_blas
      |       2                                                                             
......
  365 |    call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1)
      |                                                                                    1
Warning: Mismatch in PURE attribute between (1) and (2)
../src/type/anc.f90:361:18:
  361 |    real(wp) :: dum
      |                  1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/type/anc.f90:359:17:
  359 |    integer :: m,i,j,k
      |                 1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/type/anc.f90:359:19:
  359 |    integer :: m,i,j,k
      |                   1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/type/anc.f90:359:21:
  359 |    integer :: m,i,j,k
      |                     1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/type/anc.f90:359:15:
  359 |    integer :: m,i,j,k
      |               1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/type/anc.f90:225:30:
  225 | subroutine generate_anc_packed(self,xyz,hess,pr)
      |                              ^
Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function]
[203/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_getname.f90.o -c ../src/getname.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[204/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/generate_wsc.f90:32:24:
   32 |    integer  :: ii,jj,ich
      |                        1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
[205/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/type/coulomb.f90:177:21:
  177 |    logical :: exitRun
      |                     1
Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable]
[206/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iniq.f90.o -c ../src/iniq.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[207/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lidep.f90.o -c ../src/lidep.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/lidep.f90:520:49:
  520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                                                 1
Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:520:27:
  520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                           1
Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:534:15:
  534 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/lidep.f90:536:44:
  536 |    integer, allocatable :: iwork(:),ifail(:)
      |                                            1
Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable]
../src/lidep.f90:520:45:
  520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                                             1
Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:534:45:
  534 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                                             1
Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable]
../src/lidep.f90:536:35:
  536 |    integer, allocatable :: iwork(:),ifail(:)
      |                                   1
Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable]
../src/lidep.f90:534:17:
  534 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/lidep.f90:534:35:
  534 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                                   1
Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable]
../src/lidep.f90:534:42:
  534 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                                          1
Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable]
../src/lidep.f90:520:53:
  520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                                                     1
Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:473:48:
  473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                                                1
Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:473:26:
  473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                          1
Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:491:36:
  491 |    real(wp),allocatable :: Haux(:,:),Paux(:,:)
      |                                    1
Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable]
../src/lidep.f90:487:15:
  487 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/lidep.f90:489:44:
  489 |    integer, allocatable :: iwork(:),ifail(:)
      |                                            1
Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable]
../src/lidep.f90:473:44:
  473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                                            1
Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:487:45:
  487 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                                             1
Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable]
../src/lidep.f90:489:35:
  489 |    integer, allocatable :: iwork(:),ifail(:)
      |                                   1
Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable]
../src/lidep.f90:487:17:
  487 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/lidep.f90:487:35:
  487 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                                   1
Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable]
../src/lidep.f90:487:42:
  487 |    integer :: i,j,info,lwork,liwork,nfound,iu
      |                                          1
Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable]
../src/lidep.f90:491:46:
  491 |    real(wp),allocatable :: Haux(:,:),Paux(:,:)
      |                                              1
Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable]
../src/lidep.f90:473:52:
  473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail)
      |                                                    1
Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:433:20:
  433 |     integer :: i,j,k,l
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/lidep.f90:433:22:
  433 |     integer :: i,j,k,l
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/lidep.f90:423:31:
  423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X)
      |                               1
Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument]
../src/lidep.f90:364:24:
  364 |     integer  :: i,j,imax
      |                        1
Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable]
../src/lidep.f90:364:19:
  364 |     integer  :: i,j,imax
      |                   1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/lidep.f90:173:16:
  173 |     integer :: i
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/lidep.f90:177:34:
  177 |     real(wp),allocatable :: P(:,:),P2(:,:)
      |                                  1
Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable]
../src/lidep.f90:177:42:
  177 |     real(wp),allocatable :: P(:,:),P2(:,:)
      |                                          1
Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable]
../src/lidep.f90:124:19:
  124 |     integer :: ierr,i,j,k,l
      |                   1
Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable]
../src/lidep.f90:124:25:
  124 |     integer :: ierr,i,j,k,l
      |                         1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/lidep.f90:124:27:
  124 |     integer :: ierr,i,j,k,l
      |                           1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
[208/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gfnff_eg.f90:2979:10:
 2979 |       ii =tlist(1,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2980:10:
 2980 |       jj =tlist(2,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2981:10:
 2981 |       kk =tlist(3,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2982:10:
 2982 |       ll =tlist(4,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2983:9:
 2983 |       rn=tlist(5,i)
      |         1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2712:10:
 2712 |       ii =tlist(1,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2713:10:
 2713 |       jj =tlist(2,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2714:10:
 2714 |       kk =tlist(3,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2715:10:
 2715 |       ll =tlist(4,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2716:10:
 2716 |       rn =tlist(5,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2815:10:
 2815 |       ii =tlist(1,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2396:10:
 2396 |       ii =tlist(1,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2397:10:
 2397 |       jj =tlist(2,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2398:10:
 2398 |       kk =tlist(3,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2399:10:
 2399 |       ll =tlist(4,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2400:10:
 2400 |       rn =tlist(5,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2412:10:
 2412 |       ii =tlist(1,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2413:10:
 2413 |       jj =tlist(2,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2414:10:
 2414 |       kk =tlist(3,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2415:10:
 2415 |       ll =tlist(4,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:2544:10:
 2544 |       ii =tlist(1,i)
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:1451:9:
 1451 |       A4=A
      |         1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:1452:9:
 1452 |       x4=x
      |         1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/gfnff/gfnff_eg.f90:3449:38:
 3449 | pure elemental function create_erfCN(k,r,r0) result(count)
      |                                      1
Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_eg.f90:3096:40:
 3096 |    real*8 drax(3),drbx(3),drab(3),drm(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3099:15:
 3099 |    real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo
      |               1
Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3099:21:
 3099 |    real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo
      |                     1
Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3103:13:
 3103 |    real*8 gqa,gqb,gqx
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3103:17:
 3103 |    real*8 gqa,gqb,gqx
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3103:21:
 3103 |    real*8 gqa,gqb,gqx
      |                     1
Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3106:12:
 3106 |    integer i,j
      |            1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3106:14:
 3106 |    integer i,j
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3101:12:
 3101 |    real*8 qa,qb,qx
      |            1
Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3095:41:
 3095 |    real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4
      |                                         1
Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:3095:46:
 3095 |    real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4
      |                                              1
Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2846:20:
 2846 |    integer A,B,H,C,D,n,at(n)
      |                    1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2869:15:
 2869 |    real*8 denom,ratio,qhoutl,radab
      |               1
Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2864:44:
 2864 |    real*8 dg(3),dga(3),dgb(3),dgh(3),dgnb(3)
      |                                            1
Warning: Unused variable ‘dgnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2863:32:
 2863 |    real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B))
      |                                1
Warning: Unused variable ‘dranb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2863:55:
 2863 |    real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B))
      |                                                       1
Warning: Unused variable ‘drbnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2862:40:
 2862 |    real*8 drah(3),drbh(3),drab(3),drm(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2874:14:
 2874 |    real*8 eabh
      |              1
Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2873:67:
 2873 |    real*8 ex1a,ex2a,ex1b,ex2b,ex1h,ex2h,expo,expo_nb(topo%nb(20,B))
      |                                                                   1
Warning: Unused variable ‘expo_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2870:33:
 2870 |    real*8 gi,gi_nb(topo%nb(20,B))
      |                                 1
Warning: Unused variable ‘gi_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2865:48:
 2865 |    real*8 ga(3),gb(3),gh(3),gnb(3,topo%nb(20,B))
      |                                                1
Warning: Unused variable ‘gnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2878:13:
 2878 |    real*8 gqa,gqb,gqh
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2878:17:
 2878 |    real*8 gqa,gqb,gqh
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2878:21:
 2878 |    real*8 gqa,gqb,gqh
      |                     1
Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2885:33:
 2885 |    logical mask_nb(topo%nb(20,B))
      |                                 1
Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2875:28:
 2875 |    real*8 aterm,dterm,nbterm
      |                            1
Warning: Unused variable ‘nbterm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2881:32:
 2881 |    real*8 outl_nb(topo%nb(20,B)),outl_nb_tot
      |                                1
Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2881:44:
 2881 |    real*8 outl_nb(topo%nb(20,B)),outl_nb_tot
      |                                            1
Warning: Unused variable ‘outl_nb_tot’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2860:41:
 2860 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                         1
Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2861:29:
 2861 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                             1
Warning: Unused variable ‘ranb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2861:50:
 2861 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                                                  1
Warning: Unused variable ‘ranb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2872:42:
 2872 |    real*8 rahprbh,ranbprbnb(topo%nb(20,B))
      |                                          1
Warning: Unused variable ‘ranbprbnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2869:21:
 2869 |    real*8 denom,ratio,qhoutl,radab
      |                     1
Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2858:48:
 2858 |    real*8 ratio1,ratio2,ratio2_nb(topo%nb(20,B)),ratio3
      |                                                1
Warning: Unused variable ‘ratio2_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2860:46:
 2860 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                              1
Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2861:70:
 2861 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                                                                      1
Warning: Unused variable ‘rbnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2861:91:
 2861 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                                                                                           1
Warning: Unused variable ‘rbnb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2871:34:
 2871 |    real*8 tmp1,tmp2(topo%nb(20,B))
      |                                  1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2859:12:
 2859 |    real*8 xm,ym,zm
      |            1
Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2859:15:
 2859 |    real*8 xm,ym,zm
      |               1
Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2859:18:
 2859 |    real*8 xm,ym,zm
      |                  1
Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2578:20:
 2578 |    integer A,B,H,C,D,n,at(n)
      |                    1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2601:15:
 2601 |    real*8 denom,ratio,qhoutl,radab
      |               1
Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2596:44:
 2596 |    real*8 dg(3),dga(3),dgb(3),dgh(3),dgnb(3)
      |                                            1
Warning: Unused variable ‘dgnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2595:32:
 2595 |    real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B))
      |                                1
Warning: Unused variable ‘dranb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2595:55:
 2595 |    real*8 dranb(3,topo%nb(20,B)),drbnb(3,topo%nb(20,B))
      |                                                       1
Warning: Unused variable ‘drbnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2594:40:
 2594 |    real*8 drah(3),drbh(3),drab(3),drm(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2606:14:
 2606 |    real*8 eabh
      |              1
Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2605:67:
 2605 |    real*8 ex1a,ex2a,ex1b,ex2b,ex1h,ex2h,expo,expo_nb(topo%nb(20,B))
      |                                                                   1
Warning: Unused variable ‘expo_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2602:33:
 2602 |    real*8 gi,gi_nb(topo%nb(20,B))
      |                                 1
Warning: Unused variable ‘gi_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2597:48:
 2597 |    real*8 ga(3),gb(3),gh(3),gnb(3,topo%nb(20,B))
      |                                                1
Warning: Unused variable ‘gnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2610:13:
 2610 |    real*8 gqa,gqb,gqh
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2610:17:
 2610 |    real*8 gqa,gqb,gqh
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2610:21:
 2610 |    real*8 gqa,gqb,gqh
      |                     1
Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2616:33:
 2616 |    logical mask_nb(topo%nb(20,B))
      |                                 1
Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2592:41:
 2592 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                         1
Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2593:29:
 2593 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                             1
Warning: Unused variable ‘ranb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2593:50:
 2593 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                                                  1
Warning: Unused variable ‘ranb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2604:42:
 2604 |    real*8 rahprbh,ranbprbnb(topo%nb(20,B))
      |                                          1
Warning: Unused variable ‘ranbprbnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2601:21:
 2601 |    real*8 denom,ratio,qhoutl,radab
      |                     1
Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2590:48:
 2590 |    real*8 ratio1,ratio2,ratio2_nb(topo%nb(20,B)),ratio3
      |                                                1
Warning: Unused variable ‘ratio2_nb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2592:46:
 2592 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                              1
Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2593:70:
 2593 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                                                                      1
Warning: Unused variable ‘rbnb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2593:91:
 2593 |    real*8 ranb(topo%nb(20,B)),ranb2(topo%nb(20,B)),rbnb(topo%nb(20,B)),rbnb2(topo%nb(20,B))
      |                                                                                           1
Warning: Unused variable ‘rbnb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2603:34:
 2603 |    real*8 tmp1,tmp2(topo%nb(20,B))
      |                                  1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2591:12:
 2591 |    real*8 xm,ym,zm
      |            1
Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2591:15:
 2591 |    real*8 xm,ym,zm
      |               1
Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2591:18:
 2591 |    real*8 xm,ym,zm
      |                  1
Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2277:14:
 2277 |    integer C,D
      |              1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2248:40:
 2248 |    real*8 drah(3),drbh(3),drab(3),drm(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2260:14:
 2260 |    real*8 eabh
      |              1
Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2264:13:
 2264 |    real*8 gqa,gqb,gqh
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2264:17:
 2264 |    real*8 gqa,gqb,gqh
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2264:21:
 2264 |    real*8 gqa,gqb,gqh
      |                     1
Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2246:41:
 2246 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                         1
Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2255:15:
 2255 |    real*8 ratio,qhoutl,radab
      |               1
Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2246:46:
 2246 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                              1
Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2245:12:
 2245 |    real*8 xm,ym,zm
      |            1
Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2245:15:
 2245 |    real*8 xm,ym,zm
      |               1
Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2245:18:
 2245 |    real*8 xm,ym,zm
      |                  1
Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1943:15:
 1943 |    real*8 denom,ratio,qhoutl,radab
      |               1
Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1939:40:
 1939 |    real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1948:14:
 1948 |    real*8 eabh
      |              1
Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1952:13:
 1952 |    real*8 gqa,gqb,gqh
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1952:17:
 1952 |    real*8 gqa,gqb,gqh
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1952:21:
 1952 |    real*8 gqa,gqb,gqh
      |                     1
Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1937:41:
 1937 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                         1
Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1943:21:
 1943 |    real*8 denom,ratio,qhoutl,radab
      |                     1
Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1937:46:
 1937 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                              1
Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1936:12:
 1936 |    real*8 xm,ym,zm
      |            1
Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1936:15:
 1936 |    real*8 xm,ym,zm
      |               1
Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1936:18:
 1936 |    real*8 xm,ym,zm
      |                  1
Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1703:15:
 1703 |    real*8 denom,ratio,qhoutl,radab
      |               1
Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1699:40:
 1699 |    real*8 drah(3),drbh(3),drab(3),drm(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1708:14:
 1708 |    real*8 eabh
      |              1
Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1712:13:
 1712 |    real*8 gqa,gqb,gqh
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1712:17:
 1712 |    real*8 gqa,gqb,gqh
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1712:21:
 1712 |    real*8 gqa,gqb,gqh
      |                     1
Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1697:41:
 1697 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                         1
Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1703:21:
 1703 |    real*8 denom,ratio,qhoutl,radab
      |                     1
Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1697:46:
 1697 |    real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4
      |                                              1
Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1696:12:
 1696 |    real*8 xm,ym,zm
      |            1
Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1696:15:
 1696 |    real*8 xm,ym,zm
      |               1
Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1696:18:
 1696 |    real*8 xm,ym,zm
      |                  1
Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1527:40:
 1527 |    real*8 drah(3),drbh(3),drab(3),drm(3)
      |                                        1
Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1533:14:
 1533 |    real*8 eabh
      |              1
Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1537:13:
 1537 |    real*8 gqa,gqb,gqh
      |             1
Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1537:17:
 1537 |    real*8 gqa,gqb,gqh
      |                 1
Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1537:21:
 1537 |    real*8 gqa,gqb,gqh
      |                     1
Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1530:24:
 1530 |    real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh
      |                        1
Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1525:12:
 1525 |    real*8 xm,ym,zm
      |            1
Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1525:15:
 1525 |    real*8 xm,ym,zm
      |               1
Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1525:18:
 1525 |    real*8 xm,ym,zm
      |                  1
Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1385:33:
 1385 |    real(wp) :: gammij,tsqrt2pi,r2,tmp
      |                                 1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1224:13:
 1224 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |             1
Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1224:41:
 1224 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                                         1
Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1232:25:
 1232 |    real*8  dampjl,damp2jl,valijklff
      |                         1
Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1232:17:
 1232 |    real*8  dampjl,damp2jl,valijklff
      |                 1
Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1228:24:
 1228 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                        1
Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:24:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                        1
Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:32:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                1
Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:50:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                                  1
Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:13:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |             1
Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1229:34:
 1229 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:16:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                1
Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1224:18:
 1224 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                  1
Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1231:16:
 1231 |    real*8  omega,rij,rijk,rkl,rjk,dampkl,damp2kl
      |                1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1226:33:
 1226 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                                 1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1227:15:
 1227 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |               1
Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1231:25:
 1231 |    real*8  omega,rij,rijk,rkl,rjk,dampkl,damp2kl
      |                         1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1230:42:
 1230 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                          1
Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:44:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                            1
Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1225:38:
 1225 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                      1
Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1226:50:
 1226 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                                                  1
Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1228:16:
 1228 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                1
Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1224:24:
 1224 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                        1
Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1224:30:
 1224 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                              1
Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1224:36:
 1224 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                                    1
Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1228:29:
 1228 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                             1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1228:35:
 1228 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                   1
Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1166:53:
 1166 | subroutine egtors_nci_mul(i,j,k,l,rn,phi0,tshift,n,at,xyz,e,g)
      |                                                     1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_eg.f90:1177:13:
 1177 |    real*8  c0,fc,kijk,va(3),vb(3),vc(3),cosa
      |             1
Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1177:44:
 1177 |    real*8  c0,fc,kijk,va(3),vb(3),vc(3),cosa
      |                                            1
Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1180:20:
 1180 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                    1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1180:35:
 1180 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                                   1
Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1180:50:
 1180 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                                                  1
Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1185:25:
 1185 |    real*8  dampjl,damp2jl,valijklff
      |                         1
Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1184:48:
 1184 |    real*8  omega,rij,rijk,rkl,rjk,dampkl,damp2kl
      |                                                1
Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1180:27:
 1180 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                           1
Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1180:42:
 1180 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                                          1
Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1185:17:
 1185 |    real*8  dampjl,damp2jl,valijklff
      |                 1
Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1184:40:
 1184 |    real*8  omega,rij,rijk,rkl,rjk,dampkl,damp2kl
      |                                        1
Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1181:24:
 1181 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                        1
Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:24:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                        1
Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:32:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                1
Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:50:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                                  1
Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:13:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |             1
Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1182:34:
 1182 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:16:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                1
Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1177:21:
 1177 |    real*8  c0,fc,kijk,va(3),vb(3),vc(3),cosa
      |                     1
Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1184:16:
 1184 |    real*8  omega,rij,rijk,rkl,rjk,dampkl,damp2kl
      |                1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1179:33:
 1179 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                                 1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1180:15:
 1180 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |               1
Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1184:25:
 1184 |    real*8  omega,rij,rijk,rkl,rjk,dampkl,damp2kl
      |                         1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1183:42:
 1183 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                          1
Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:44:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                            1
Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1178:38:
 1178 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                      1
Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1179:50:
 1179 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                                                  1
Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1179:19:
 1179 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                   1
Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1179:28:
 1179 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                            1
Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1182:19:
 1182 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                   1
Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1181:16:
 1181 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                1
Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1177:27:
 1177 |    real*8  c0,fc,kijk,va(3),vb(3),vc(3),cosa
      |                           1
Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1177:33:
 1177 |    real*8  c0,fc,kijk,va(3),vb(3),vc(3),cosa
      |                                 1
Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1177:39:
 1177 |    real*8  c0,fc,kijk,va(3),vb(3),vc(3),cosa
      |                                       1
Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1181:29:
 1181 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                             1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1181:35:
 1181 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                   1
Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1081:13:
 1081 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |             1
Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1081:41:
 1081 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                                         1
Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1085:24:
 1085 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                        1
Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:24:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                        1
Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:32:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                1
Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:50:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                                  1
Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:13:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |             1
Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1086:34:
 1086 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:16:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                1
Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1081:18:
 1081 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                  1
Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1083:33:
 1083 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                                 1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1084:15:
 1084 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |               1
Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1088:25:
 1088 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                         1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:44:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                            1
Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1082:38:
 1082 |    real*8  dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt
      |                                      1
Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1083:50:
 1083 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                                                  1
Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1085:16:
 1085 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                1
Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1081:24:
 1081 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                        1
Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1081:30:
 1081 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                              1
Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1081:36:
 1081 |    real*8  c0,kijk,va(3),vb(3),vc(3),cosa
      |                                    1
Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1085:29:
 1085 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                             1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1085:35:
 1085 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                   1
Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1018:45:
 1018 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1022:25:
 1022 |    real*8  dampjl,damp2jl,valijklff,rn
      |                         1
Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:53:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                                     1
Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1022:17:
 1022 |    real*8  dampjl,damp2jl,valijklff,rn
      |                 1
Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:45:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                             1
Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1020:38:
 1020 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                      1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1020:31:
 1020 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                               1
Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1020:24:
 1020 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                        1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1020:17:
 1020 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                 1
Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1018:42:
 1018 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                          1
Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1019:40:
 1019 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                        1
Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1019:34:
 1019 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1018:38:
 1018 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                      1
Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:16:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1020:46:
 1020 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                              1
Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:30:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                              1
Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:20:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                    1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:25:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                         1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:38:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                      1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1020:42:
 1020 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                          1
Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1021:34:
 1021 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                  1
Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1022:38:
 1022 |    real*8  dampjl,damp2jl,valijklff,rn
      |                                      1
Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1019:19:
 1019 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                   1
Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1022:35:
 1022 |    real*8  dampjl,damp2jl,valijklff,rn
      |                                   1
Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1019:47:
 1019 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                               1
Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1019:31:
 1019 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                               1
Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:1019:25:
 1019 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                         1
Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:940:42:
  940 | subroutine egbend_nci_mul(j,i,k,c0,fc,n,at,xyz,e,g)
      |                                          1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_eg.f90:954:45:
  954 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:953:20:
  953 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                    1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:953:35:
  953 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                                   1
Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:953:50:
  953 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                                                  1
Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:958:25:
  958 |    real*8  dampjl,damp2jl,valijklff,rn
      |                         1
Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:53:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                                     1
Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:953:27:
  953 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                           1
Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:953:42:
  953 |    real*8  rcb2,damp,dampij,damp2ij,dampjk,damp2jk
      |                                          1
Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:958:17:
  958 |    real*8  dampjl,damp2jl,valijklff,rn
      |                 1
Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:45:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                             1
Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:956:38:
  956 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                      1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:956:31:
  956 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                               1
Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:956:24:
  956 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                        1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:956:17:
  956 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                 1
Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:954:42:
  954 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                          1
Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:955:40:
  955 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                        1
Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:955:34:
  955 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:954:38:
  954 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                      1
Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:16:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:956:46:
  956 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                              1
Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:30:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                              1
Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:20:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                    1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:25:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                         1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:38:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                      1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:956:42:
  956 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                          1
Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:957:34:
  957 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                  1
Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:958:38:
  958 |    real*8  dampjl,damp2jl,valijklff,rn
      |                                      1
Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:952:19:
  952 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                   1
Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:952:28:
  952 |    real*8  term1(3),term2(3),rab2,vab(3),vcb(3),rp
      |                            1
Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:955:19:
  955 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                   1
Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:958:35:
  958 |    real*8  dampjl,damp2jl,valijklff,rn
      |                                   1
Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:955:47:
  955 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                               1
Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:955:31:
  955 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                               1
Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:955:25:
  955 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                         1
Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:888:45:
  888 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:892:25:
  892 |    real*8  dampjl,damp2jl,valijklff,rn
      |                         1
Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:53:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                                     1
Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:892:17:
  892 |    real*8  dampjl,damp2jl,valijklff,rn
      |                 1
Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:45:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                             1
Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:890:38:
  890 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                      1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:890:31:
  890 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                               1
Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:890:24:
  890 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                        1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:890:17:
  890 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                 1
Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:888:42:
  888 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                          1
Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:889:40:
  889 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                        1
Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:889:34:
  889 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:888:38:
  888 |    real*8  theta,deda(3),vlen,vp(3),et,dij,c1
      |                                      1
Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:16:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:890:46:
  890 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                              1
Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:30:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                              1
Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:20:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                    1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:25:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                         1
Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:38:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                      1
Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:890:42:
  890 |    real*8  ddd(3),ddc(3),ddb(3),dda(3),rjl,phi
      |                                          1
Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:891:34:
  891 |    real*8  omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl
      |                                  1
Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:892:38:
  892 |    real*8  dampjl,damp2jl,valijklff,rn
      |                                      1
Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:889:19:
  889 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                   1
Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:892:35:
  892 |    real*8  dampjl,damp2jl,valijklff,rn
      |                                   1
Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:889:47:
  889 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                                               1
Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:889:31:
  889 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                               1
Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:889:25:
  889 |    real*8  term3(3),x1sin,x1cos,e1,dphi1,vdc(3)
      |                         1
Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:830:21:
  830 |    real(wp) :: cn_thr
      |                     1
Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:835:20:
  835 |    integer  :: iA,jA,jH
      |                    1
Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:835:23:
  835 |    integer  :: iA,jA,jH
      |                       1
Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:833:18:
  833 |    integer  :: lin,linAH
      |                  1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:833:24:
  833 |    integer  :: lin,linAH
      |                        1
Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:688:45:
  688 | subroutine egbond(i,iat,jat,rab,rij,drij,n,at,xyz,e,g,topo)
      |                                             1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_eg.f90:704:12:
  704 |    integer j,k
      |            1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:106:46:
  106 |    real*8  repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28
      |                                              1
Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:104:34:
  104 |    real*8  r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39
      |                                  1
Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:102:13:
  102 |    logical ex, require_update
      |             1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:100:14:
  100 |    integer hbA,hbB,nbk,nbnbk
      |              1
Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:100:18:
  100 |    integer hbA,hbB,nbk,nbnbk
      |                  1
Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:101:14:
  101 |    integer lin
      |              1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:63:47:
   63 | subroutine gfnff_eg(env,pr,n,ichrg,at,xyz,makeq,g,etot,res_gff, &
      |                                               1
Warning: Unused dummy argument ‘makeq’ at (1) [-Wunused-dummy-argument]
../src/gfnff/gfnff_eg.f90:108:16:
  108 |    real*8  omega,rn,dr,g3tmp(3,3),g4tmp(3,4)
      |                1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:107:33:
  107 |    real*8  gammij,eesinf,etmp,phi,valijklff
      |                                 1
Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:104:21:
  104 |    real*8  r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39
      |                     1
Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:105:41:
  105 |    real*8  dx,dy,dz,yy,t4,t5,t6,alpha,t20
      |                                         1
Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:104:51:
  104 |    real*8  r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39
      |                                                   1
Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:106:53:
  106 |    real*8  repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28
      |                                                     1
Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:104:55:
  104 |    real*8  r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39
      |                                                       1
Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:107:43:
  107 |    real*8  gammij,eesinf,etmp,phi,valijklff
      |                                           1
Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_eg.f90:2571:27:
 2571 | subroutine abhgfnff_eg3_mul(n,A,B,H,at,xyz,q,sqrab,srab,energy,gdr,param,topo)
      |                           ^
Warning: ‘abhgfnff_eg3_mul’ defined but not used [-Wunused-function]
../src/gfnff/gfnff_eg.f90:2839:27:
 2839 | subroutine abhgfnff_eg3_add(n,A,B,H,at,xyz,q,sqrab,srab,energy,gdr,param,topo)
      |                           ^
Warning: ‘abhgfnff_eg3_add’ defined but not used [-Wunused-function]
../src/gfnff/gfnff_eg.f90:3449:0:
 3449 | pure elemental function create_erfCN(k,r,r0) result(count)
Warning: ‘create_erfcn’ defined but not used [-Wunused-function]
../src/gfnff/gfnff_eg.f90:3480:0:
 3480 | pure elemental function create_expCN(k,r,r0) result(count)
Warning: ‘create_expcn’ defined but not used [-Wunused-function]
../src/gfnff/gfnff_eg.f90:3491:0:
 3491 | pure elemental function create_dexpCN(k,r,r0) result(count)
Warning: ‘create_dexpcn’ defined but not used [-Wunused-function]
[209/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/coulomb/gaussian.f90:145:21:
  145 |    logical :: exitRun
      |                     1
Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable]
[210/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/coulomb/klopmanohno.f90:198:21:
  198 |    logical :: exitRun
      |                     1
Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable]
[211/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_printout.f90.o -c ../src/printout.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/printout.f90:74:19:
   74 |    real(wp) :: dum5
      |                   1
Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable]
../src/printout.f90:72:15:
   72 |    integer :: i,l,err
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/printout.f90:59:32:
   59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc)
      |                                1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/printout.f90:59:51:
   59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc)
      |                                                   1
Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument]
../src/printout.f90:38:43:
   38 |    logical                         :: exist
      |                                           1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
[212/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_lopt.f90.o -c ../src/lopt.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/lopt.f90:235:9:
  235 |       200 continue
      |         1
Warning: Label 200 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:225:12:
  225 |          110         ij=ij+1
      |            1
Warning: Label 110 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:215:20:
  215 |                   90                           jl=jl+l
      |                    1
Warning: Label 90 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:202:20:
  202 |                   70                          jl=jl+l
      |                    1
Warning: Label 70 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:161:17:
  161 |                40              continue
      |                 1
Warning: Label 40 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:139:17:
  139 |                30                  b=b+aqu*aux1**2-aux2**2
      |                 1
Warning: Label 30 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:102:8:
  102 |       22  continue
      |        1
Warning: Label 22 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:100:11:
  100 |          21          opn=opn+op(i,k)**2
      |           1
Warning: Label 21 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:85:11:
   85 |          20          d(i,i)=a1
      |           1
Warning: Label 20 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:83:14:
   83 |             10              d(j,i)=a0-accr*i+accr*i*j
      |              1
Warning: Label 10 at (1) defined but not used [-Wunused-label]
../src/lopt.f90:39:18:
   39 |    integer :: auxi
      |                  1
Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable]
[213/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_qpot.f90.o -c ../src/qpot.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/qpot.f90:202:48:
  202 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1
      |                                                1
Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable]
../src/qpot.f90:200:13:
  200 |    logical da
      |             1
Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable]
../src/qpot.f90:202:27:
  202 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1
      |                           1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/qpot.f90:201:18:
  201 |    integer iat,i,j,k,nn,ni
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/qpot.f90:201:26:
  201 |    integer iat,i,j,k,nn,ni
      |                          1
Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable]
../src/qpot.f90:201:23:
  201 |    integer iat,i,j,k,nn,ni
      |                       1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/qpot.f90:202:45:
  202 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1
      |                                             1
Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable]
../src/qpot.f90:202:33:
  202 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1
      |                                 1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/qpot.f90:202:30:
  202 |    real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1
      |                              1
Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable]
../src/qpot.f90:136:18:
  136 |    integer i,j,k,l,n
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/qpot.f90:28:26:
   28 |    character(80) fname,a80
      |                          1
Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable]
../src/qpot.f90:26:33:
   26 |    integer i,j,k,nread,at(natoms)
      |                                 1
Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable]
../src/qpot.f90:29:13:
   29 |    logical ex
      |             1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/qpot.f90:28:22:
   28 |    character(80) fname,a80
      |                      1
Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable]
../src/qpot.f90:18:29:
   18 | subroutine qpotini(natoms,iat,xyz)
      |                             1
Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument]
../src/qpot.f90:26:22:
   26 |    integer i,j,k,nread,at(natoms)
      |                      1
Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable]
../src/qpot.f90:27:26:
   27 |    real(wp) xyzf(3,natoms),rij(3)
      |                          1
Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable]
../src/qpot.f90:57:17:
   57 |    integer n,nn,j,nat,k,nfix
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/qpot.f90:57:23:
   57 |    integer n,nn,j,nat,k,nfix
      |                       1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/qpot.f90:88:30:
   88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed)
      |                              1
Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument]
[214/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[215/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_esp.f.o -c ../src/esp.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/esp.f:404:17:
  404 |       integer i,j,k,nbin,bin(10)
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/esp.f:316:17:
  316 |       dimension d(3),dd(84),ddd(35)
      |                 1
Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable]
../src/esp.f:258:46:
  258 |       real*8  xyza(3),xyzb(3),rab,est,gama,arg,cc
      |                                              1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/esp.f:256:21:
  256 |       integer i,j,k,l,iprimcount,jprimcount
      |                     1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/esp.f:257:45:
  257 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                             1
Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable]
../src/esp.f:257:48:
  257 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                1
Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable]
../src/esp.f:257:40:
  257 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                        1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/esp.f:257:42:
  257 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                          1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/esp.f:257:51:
  257 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                   1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/esp.f:257:54:
  257 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                      1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/esp.f:196:45:
  196 |       real*8  xyza(3),xyzb(3),rab,est,gam,arg
      |                                             1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/esp.f:196:37:
  196 |       real*8  xyza(3),xyzb(3),rab,est,gam,arg
      |                                     1
Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable]
../src/esp.f:196:41:
  196 |       real*8  xyza(3),xyzb(3),rab,est,gam,arg
      |                                         1
Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable]
../src/esp.f:180:41:
  180 |       subroutine espints(n,nbf,xyz,intcut,point,pthr,P,
      |                                         1
Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument]
../src/esp.f:194:21:
  194 |       integer i,j,k,l,iprimcount,jprimcount,ppp
      |                     1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/esp.f:195:45:
  195 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                             1
Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable]
../src/esp.f:195:48:
  195 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                1
Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable]
../src/esp.f:195:40:
  195 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                        1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/esp.f:195:42:
  195 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                          1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/esp.f:195:51:
  195 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                   1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/esp.f:195:54:
  195 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                      1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/esp.f:196:33:
  196 |       real*8  xyza(3),xyzb(3),rab,est,gam,arg
      |                                 1
Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable]
../src/esp.f:197:25:
  197 |       real*8  tt1,ttt,thr,cce,pthr2
      |                         1
Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable]
[216/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[217/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/eeq_model.f90:1078:18:
 1078 |    real(wp) :: arg,tmp,dtmp
      |                  1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1087:17:
 1087 |    real(wp) :: cf ! convergence factor
      |                 1
Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1068:41:
 1068 |    real(wp),allocatable :: dAmatdL(:,:,:)
      |                                         1
Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1086:36:
 1086 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3)
      |                                    1
Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1078:27:
 1078 |    real(wp) :: arg,tmp,dtmp
      |                           1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1070:41:
 1070 |    real(wp),allocatable :: dXvecdL(:,:,:)
      |                                         1
Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1111:35:
 1111 |    real(wp) :: gborn, ghb, r3, erft
      |                                   1
Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1086:20:
 1086 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3)
      |                    1
Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1077:20:
 1077 |    real(wp) :: gamij,gamij2
      |                    1
Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1077:27:
 1077 |    real(wp) :: gamij,gamij2
      |                           1
Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1075:20:
 1075 |    integer  :: i,j,k,l
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1075:22:
 1075 |    integer  :: i,j,k,l
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1076:16:
 1076 |    real(wp) :: r,rij(3),r2
      |                1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1076:26:
 1076 |    real(wp) :: r,rij(3),r2
      |                          1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1111:29:
 1111 |    real(wp) :: gborn, ghb, r3, erft
      |                             1
Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1089:36:
 1089 |    integer              :: rep_cn(3)
      |                                    1
Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1076:23:
 1076 |    real(wp) :: r,rij(3),r2
      |                       1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1086:27:
 1086 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3)
      |                           1
Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1086:46:
 1086 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3)
      |                                              1
Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:1085:20:
 1085 |    integer  :: wscAt
      |                    1
Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:735:18:
  735 |    real(wp) :: arg,tmp,dtmp
      |                  1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:743:36:
  743 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3)
      |                                    1
Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:735:27:
  735 |    real(wp) :: arg,tmp,dtmp
      |                           1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:743:20:
  743 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3)
      |                    1
Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:734:20:
  734 |    real(wp) :: gamij,gamij2
      |                    1
Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:734:27:
  734 |    real(wp) :: gamij,gamij2
      |                           1
Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:732:20:
  732 |    integer  :: i,j,k,l
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:732:22:
  732 |    integer  :: i,j,k,l
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:733:16:
  733 |    real(wp) :: r,rij(3),r2
      |                1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:733:26:
  733 |    real(wp) :: r,rij(3),r2
      |                          1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:733:23:
  733 |    real(wp) :: r,rij(3),r2
      |                       1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:743:27:
  743 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3)
      |                           1
Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:743:46:
  743 |    real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3)
      |                                              1
Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:742:20:
  742 |    integer  :: wscAt
      |                    1
Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:383:27:
  383 |    real(wp) :: gamij,gamij2
      |                           1
Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:381:20:
  381 |    integer  :: i,j,k,l
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:381:22:
  381 |    integer  :: i,j,k,l
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:275:17:
  275 |    integer  :: dx,dy,dz,i,itr
      |                 1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:275:20:
  275 |    integer  :: dx,dy,dz,i,itr
      |                    1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:275:23:
  275 |    integer  :: dx,dy,dz,i,itr
      |                       1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:277:19:
  277 |    real(wp) :: t(3),dtmp,stmp(3)
      |                   1
Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:245:17:
  245 |    integer  :: dx,dy,dz,itr
      |                 1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:245:20:
  245 |    integer  :: dx,dy,dz,itr
      |                    1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:245:23:
  245 |    integer  :: dx,dy,dz,itr
      |                       1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:247:19:
  247 |    real(wp) :: t(3)
      |                   1
Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:184:22:
  184 |    real(wp) :: gVec(3)
      |                      1
Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:183:17:
  183 |    integer :: iG1, iG2, iG3, iRp
      |                 1
Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:183:22:
  183 |    integer :: iG1, iG2, iG3, iRp
      |                      1
Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:183:27:
  183 |    integer :: iG1, iG2, iG3, iRp
      |                           1
Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:183:32:
  183 |    integer :: iG1, iG2, iG3, iRp
      |                                1
Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:96:44:
   96 |    real(wp) :: gamii, gamij, riw(3), gVec(3)
      |                                            1
Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:95:34:
   95 |    integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp
      |                                  1
Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:95:39:
   95 |    integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp
      |                                       1
Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:95:44:
   95 |    integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp
      |                                            1
Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable]
../src/eeq_model.f90:95:49:
   95 |    integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp
      |                                                 1
Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable]
[218/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_readin.f90.o -c ../src/readin.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/readin.f90:337:31:
  337 | subroutine readlog(fname,nat,at,xyz,nstruc)
      |                               1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/readin.f90:348:26:
  348 |    real(wp) :: floats(3),f
      |                          1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/readin.f90:350:18:
  350 |    integer  :: j,k,cs,cf,ncheck
      |                  1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/readin.f90:350:31:
  350 |    integer  :: j,k,cs,cf,ncheck
      |                               1
Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable]
../src/readin.f90:292:21:
  292 |    integer :: i,j,k,l,err
      |                     1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
[219/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_single.f90.o -c ../src/single.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/single.f90:43:50:
   43 |       &  egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res)
      |                                                  1
Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument]
../src/single.f90:43:16:
   43 |       &  egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res)
      |                1
Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument]
../src/single.f90:43:46:
   43 |       &  egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res)
      |                                              1
Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument]
../src/single.f90:43:24:
   43 |       &  egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res)
      |                        1
Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument]
../src/single.f90:48:24:
   48 |    type(tb_pcem) :: pcem
      |                        1
Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable]
[220/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_shake_module.f90.o -c ../src/shake_module.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/shake_module.f90:141:2:
  141 | 99 ncons  = nconsu
      |  1
Warning: Label 99 at (1) defined but not used [-Wunused-label]
../src/shake_module.f90:168:13:
  168 |    real(wp) r, dev,dist,denom
      |             1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/shake_module.f90:163:18:
  163 |    real(wp) vel(3)
      |                  1
Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable]
../src/shake_module.f90:161:20:
  161 |    real(wp) virsh(3),tstep
      |                    1
Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable]
../src/shake_module.f90:50:19:
   50 |    integer :: nbond
      |                   1
Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable]
../src/shake_module.f90: In function ‘__xtb_shake_MOD_init_shake’:
../src/shake_module.f90:89:15: warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized]
   89 |             if(at(jmin).eq.1) then
      |               ^
../src/shake_module.f90:53:30: note: ‘jmin’ was declared here
   53 |    integer :: iat,jat,i,j,jmin
      |                              ^
[221/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/disp/dftd4.F90:2124:51:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                                   1
Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:17:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                 1
Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:28:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                            1
Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:79:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                                                               1
Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:57:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                                         1
Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:22:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                      1
Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:70:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                                                      1
Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:75:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                                                           1
Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:63:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                                               1
Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:34:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                  1
Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:40:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                        1
Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:2124:46:
 2124 |    real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr
      |                                              1
Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:1971:72:
 1971 |    real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:)
      |                                                                        1
Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:1971:53:
 1971 |    real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:)
      |                                                     1
Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:1785:53:
 1785 |    real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:)
      |                                                     1
Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:1545:60:
 1545 |    integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik
      |                                                            1
Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:871:31:
  871 |    real(wp) :: twf,norm,aiw(23)
      |                               1
Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:859:42:
  859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6)
      |                                          1
Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:859:46:
  859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6)
      |                                              1
Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:869:26:
  869 |    integer  :: i,ia,is,icn,ii,iii,j,jj,ja,k,l
      |                          1
Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:869:22:
  869 |    integer  :: i,ia,is,icn,ii,iii,j,jj,ja,k,l
      |                      1
Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:826:19:
  826 |    real(wp) :: qmod,iz
      |                   1
Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:740:19:
  740 |    real(wp) :: qmod,iz
      |                   1
Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:652:40:
  652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat)
      |                                        1
Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:665:57:
  665 |    real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij
      |                                                         1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:595:31:
  595 |    real(wp) :: twf,norm,aiw(23)
      |                               1
Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:582:38:
  582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns)
      |                                      1
Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:582:42:
  582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns)
      |                                          1
Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:593:26:
  593 |    integer  :: i,ia,is,icn,ii,iii,j,jj,ja,k,l
      |                          1
Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:593:22:
  593 |    integer  :: i,ia,is,icn,ii,iii,j,jj,ja,k,l
      |                      1
Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:385:30:
  385 |    real(wp)            :: tmp1, tmp2
      |                              1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:385:36:
  385 |    real(wp)            :: tmp1, tmp2
      |                                    1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:278:21:
  278 |       &     gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout)
      |                     1
Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:296:27:
  296 |    integer  :: i,ii,ia,j,jj,ja,k,l
      |                           1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:296:34:
  296 |    integer  :: i,ii,ia,j,jj,ja,k,l
      |                                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:298:19:
  298 |    real(wp) :: qmod,oth,iz
      |                   1
Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:277:40:
  277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, &
      |                                        1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/disp/dftd4.F90:62:28:
   62 |    integer  :: cncount(0:18)
      |                            1
Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:61:26:
   61 |    integer  :: i,ia,is,icn,j,ja,ii,jj,ij
      |                          1
Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:61:40:
   61 |    integer  :: i,ia,is,icn,j,ja,ii,jj,ij
      |                                        1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/disp/dftd4.F90:61:31:
   61 |    integer  :: i,ia,is,icn,j,ja,ii,jj,ij
      |                               1
Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable]
[222/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_spline3.f90.o -c ../src/spline3.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/spline3.f90:151:27:
  151 |   integer ( kind = 4 ) info
      |                           1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
[223/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[224/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_filetools.F90.o -c ../src/filetools.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
[225/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/io/reader/orca.f90:50:41:
   50 |    integer :: error, ndim, ii, jj, jbatch, iline
      |                                         1
Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable]
../src/io/reader/orca.f90:38:47:
   38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg)
      |                                               1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
[226/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/dispersion.f90:80:34:
   80 |    integer, allocatable :: itbl(:)
      |                                  1
Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable]
[227/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_io_reader.f90.o -c ../src/io/reader.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[228/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_embedding.f90.o -c ../src/embedding.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/embedding.f90:269:17:
  269 |    integer :: i,j
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/embedding.f90:66:30:
   66 | subroutine read_pcem(iunit,env,pcem,jData)
      |                              1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
[229/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_surfac.f.o -c ../src/surfac.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/surfac.f:30:51:
   30 |       real(wp)                          :: point(3),rx,ry,rz,r,r2,rsas
      |                                                   1
Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable]
../src/surfac.f:30:62:
   30 |       real(wp)                          :: point(3),rx,ry,rz,r,r2,rsas
      |                                                              1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
[230/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_splitparam.f90.o -c ../src/splitparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/splitparam.f90:94:25:
   94 | subroutine cmafrag(nat,at,xyz,r1,r2)
      |                         1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/splitparam.f90:67:18:
   67 |    real(wp) :: r,f,rco
      |                  1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/splitparam.f90:66:20:
   66 |    integer  :: i,j,k
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
[231/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/gfn2.f90:878:27:
  878 |    logical :: valShell(0:3)
      |                           1
Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable]
../src/xtb/gfn2.f90:818:17:
  818 |    integer :: iZp, iSh, jSh
      |                 1
Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable]
../src/xtb/gfn2.f90:817:33:
  817 |    integer :: mShell, nPrim, lAng
      |                                 1
Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable]
../src/xtb/gfn2.f90:817:27:
  817 |    integer :: mShell, nPrim, lAng
      |                           1
Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable]
../src/xtb/gfn2.f90:819:27:
  819 |    logical :: valShell(0:3)
      |                           1
Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable]
[232/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/metadynamic.f90:195:41:
  195 | subroutine set_metadynamic(metavar,nat,at,xyz)
      |                                         1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/metadynamic.f90:113:39:
  113 | subroutine load_rmsdbias(metavar,nat,at,xyz)
      |                                       1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/metadynamic.f90:113:43:
  113 | subroutine load_rmsdbias(metavar,nat,at,xyz)
      |                                           1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/metadynamic.f90:91:46:
   91 | subroutine load_metadynamic(metavar,nat,at,xyz)
      |                                              1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/metadynamic.f90:21:37:
   21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g)
      |                                     1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/metadynamic.f90:36:18:
   36 |    integer  :: i,j,k,iref,iat
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/metadynamic.f90:36:20:
   36 |    integer  :: i,j,k,iref,iat
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/metadynamic.f90: In function ‘__xtb_metadynamic_MOD_load_rmsdbias’:
../src/metadynamic.f90:141:46: warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized]
  141 |    open(unit, file=metavar%fname, iostat=stat)
      |                                              ^
../src/metadynamic.f90:126:40: note: ‘unit’ declared here
  126 |    integer :: ii, nn, mm, cc, stat, unit
      |                                        ^
[233/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_thermo.f90.o -c ../src/thermo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/thermo.f90:254:72:
  254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, &
      |                                                                        1
Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument]
../src/thermo.f90:304:43:
  304 |    real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot
      |                                           1
Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable]
../src/thermo.f90:119:26:
  119 |    real(wp) :: ewj,omega,e,xxmom,xmom,mu
      |                          1
Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable]
../src/thermo.f90:80:36:
   80 |       &              vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr)
      |                                    1
Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument]
../src/thermo.f90:116:43:
  116 |    real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot
      |                                           1
Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable]
../src/thermo.f90:120:24:
  120 |    real(wp) :: wofrot,RT
      |                        1
Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable]
../src/thermo.f90:119:37:
  119 |    real(wp) :: ewj,omega,e,xxmom,xmom,mu
      |                                     1
Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable]
../src/thermo.f90:119:32:
  119 |    real(wp) :: ewj,omega,e,xxmom,xmom,mu
      |                                1
Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable]
../src/thermo.f90:35:37:
   35 |    integer,allocatable :: ictdum(:,:)
      |                                     1
Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable]
[234/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/gfn0.f90:792:22:
  792 |    integer :: iZp, iSh
      |                      1
Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable]
../src/xtb/gfn0.f90:792:17:
  792 |    integer :: iZp, iSh
      |                 1
Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable]
../src/xtb/gfn0.f90:791:33:
  791 |    integer :: mShell, nPrim, lAng
      |                                 1
Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable]
../src/xtb/gfn0.f90:791:27:
  791 |    integer :: mShell, nPrim, lAng
      |                           1
Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable]
../src/xtb/gfn0.f90:793:27:
  793 |    logical :: valShell(0:3)
      |                           1
Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable]
../src/xtb/gfn0.f90:767:35:
  767 | subroutine initCoulomb(self, nShell)
      |                                   1
Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument]
[235/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/axis_trafo.f90:369:5:
  369 |    80       evec(j,1)=-evec(j,1)
      |     1
Warning: Label 80 at (1) defined but not used [-Wunused-label]
../src/axis_trafo.f90:305:34:
  305 |    subroutine axis3(mode,numat,nat,coord,coordout,eig)
      |                                  1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
../src/axis_trafo.f90:206:30:
  206 |   subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec)
      |                              1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
../src/axis_trafo.f90:115:28:
  115 |   subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw)
      |                            1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
../src/axis_trafo.f90:21:27:
   21 |   subroutine axis(numat,nat,xyz,aa,bb,cc)
      |                           1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
[236/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/main/geometry.f90:131:16:
  131 |    integer  :: i,j,k,l,m
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:132:18:
  132 |    integer  :: iat,jat
      |                  1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:133:19:
  133 |    integer  :: imax,imin
      |                   1
Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:133:24:
  133 |    integer  :: imax,imin
      |                        1
Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:131:18:
  131 |    integer  :: i,j,k,l,m
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:132:22:
  132 |    integer  :: iat,jat
      |                      1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:131:20:
  131 |    integer  :: i,j,k,l,m
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:131:22:
  131 |    integer  :: i,j,k,l,m
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:131:24:
  131 |    integer  :: i,j,k,l,m
      |                        1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:149:25:
  149 |    real(wp) :: moments(3)
      |                         1
Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:323:18:
  323 |    integer :: imax,imin
      |                  1
Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:323:23:
  323 |    integer :: imax,imin
      |                       1
Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:462:29:
  462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it)
      |                             1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/main/geometry.f90:290:18:
  290 |    integer :: imax,imin
      |                  1
Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:290:23:
  290 |    integer :: imax,imin
      |                       1
Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable]
../src/main/geometry.f90:419:27:
  419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib)
      |                           1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
[237/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfn_paramset.f90:60:7:
   60 |    use xtb_aoparam, only : kpair
      |       1
Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable]
../src/gfn_paramset.f90:47:42:
   47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData)
      |                                          1
Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:47:34:
   47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData)
      |                                  1
Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:47:50:
   47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData)
      |                                                  1
Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:37:42:
   37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData)
      |                                          1
Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:37:34:
   37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData)
      |                                  1
Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:37:50:
   37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData)
      |                                                  1
Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:28:42:
   28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData)
      |                                          1
Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:28:34:
   28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData)
      |                                  1
Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument]
../src/gfn_paramset.f90:28:50:
   28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData)
      |                                                  1
Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument]
[238/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_docking_param.f90.o -c ../src/docking/param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/docking/param.f90:1014:41:
 1014 |       real(wp) :: dx, dy, dz, r, damp, rr, rco, r2
      |                                         1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:995:20:
  995 |       integer :: iat, i, j
      |                    1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:995:26:
  995 |       integer :: iat, i, j
      |                          1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:969:37:
  969 |       real(wp) :: r, tr, xi(3), cntmp
      |                                     1
Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:969:19:
  969 |       real(wp) :: r, tr, xi(3), cntmp
      |                   1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:897:29:
  897 |   &                      lmo1, lmo2, rlmo1, rlmo2)
      |                             1
Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument]
../src/docking/param.f90:897:35:
  897 |   &                      lmo1, lmo2, rlmo1, rlmo2)
      |                                   1
Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument]
../src/docking/param.f90:708:18:
  708 |       integer :: i, j
      |                  1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:575:18:
  575 |       integer :: i
      |                  1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:562:18:
  562 |       integer :: i
      |                  1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/docking/param.f90:325:59:
  325 |    subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol)
      |                                                           1
Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument]
../src/docking/param.f90:325:63:
  325 |    subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol)
      |                                                               1
Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument]
../src/docking/param.f90: In function ‘__xtb_docking_param_MOD_rot4’:
../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.offset’ is used uninitialized [-Wuninitialized]
  578 |       tmp = matmul(rotm, tmp)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized]
  578 |       tmp = matmul(rotm, tmp)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized]
  578 |       tmp = matmul(rotm, tmp)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized]
  578 |       tmp = matmul(rotm, tmp)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:578:29: warning: ‘__var_11_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized]
  578 |       tmp = matmul(rotm, tmp)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_11_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90: In function ‘__xtb_docking_param_MOD_rot3’:
../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.offset’ is used uninitialized [-Wuninitialized]
  564 |       xyz = matmul(rotm, xyz)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized]
  564 |       xyz = matmul(rotm, xyz)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized]
  564 |       xyz = matmul(rotm, xyz)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized]
  564 |       xyz = matmul(rotm, xyz)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
../src/docking/param.f90:564:29: warning: ‘__var_7_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized]
  564 |       xyz = matmul(rotm, xyz)
      |                             ^
../src/docking/param.f90:1231:28: note: ‘__var_7_mmb’ declared here
 1231 | end module xtb_docking_param
      |                            ^
[239/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_geosum.f90.o -c ../src/geosum.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/geosum.f90:34:22:
   34 |    integer nm,ij,m,iat,jat, nsel
      |                      1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/geosum.f90:34:16:
   34 |    integer nm,ij,m,iat,jat, nsel
      |                1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/geosum.f90:33:28:
   33 |    integer i, j, nn, k, imin, jmin, iat1, iat2
      |                            1
Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable]
../src/geosum.f90:35:26:
   35 |    integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij
      |                          1
Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable]
../src/geosum.f90:34:26:
   34 |    integer nm,ij,m,iat,jat, nsel
      |                          1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/geosum.f90:33:34:
   33 |    integer i, j, nn, k, imin, jmin, iat1, iat2
      |                                  1
Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable]
../src/geosum.f90:34:13:
   34 |    integer nm,ij,m,iat,jat, nsel
      |             1
Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable]
../src/geosum.f90:31:20:
   31 |    real*8 brad,r,xxx,yyy,zzz,avv
      |                    1
Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable]
../src/geosum.f90:31:24:
   31 |    real*8 brad,r,xxx,yyy,zzz,avv
      |                        1
Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable]
../src/geosum.f90:31:28:
   31 |    real*8 brad,r,xxx,yyy,zzz,avv
      |                            1
Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable]
[240/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/pocketscan.f90:120:30:
  120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath)
      |                              1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/pocketscan.f90:243:16:
  243 |    integer i,j,k
      |                1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/pocketscan.f90:234:30:
  234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2)
      |                              1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
../src/pocketscan.f90:32:20:
   32 |    character*2 dummy
      |                    1
Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable]
../src/pocketscan.f90:28:22:
   28 |    integer n,at(n),i,j,k,ios,ierr,npath,nout
      |                      1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
[241/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_intmodes.f90.o -c ../src/intmodes.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/intmodes.f90:897:26:
  897 | pure subroutine cma(nat,at,xyz,sum3)
      |                          1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/intmodes.f90:275:18:
  275 |    integer  :: i,j,k,m,nm,ntot,mm
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:275:33:
  275 |    integer  :: i,j,k,m,nm,ntot,mm
      |                                 1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:264:33:
  264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,&
      |                                 1
Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument]
../src/intmodes.f90:264:40:
  264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,&
      |                                        1
Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument]
../src/intmodes.f90:276:16:
  276 |    real(wp) :: r,sum3(3),one
      |                1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:106:21:
  106 | subroutine bzmat(n,at,xyzin,bmat)
      |                     1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/intmodes.f90:117:23:
  117 |    integer :: i,k,n3,ia,ii,ic,n36,j,kl
      |                       1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:117:29:
  117 |    integer :: i,k,n3,ia,ii,ic,n36,j,kl
      |                             1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:117:26:
  117 |    integer :: i,k,n3,ia,ii,ic,n36,j,kl
      |                          1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:37:28:
   37 |    integer k,j,kl,l,lend,n36
      |                            1
Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable]
../src/intmodes.f90:36:16:
   36 |    real(wp) norm
      |                1
Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable]
[242/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scc_core.f90.o -c ../src/scc_core.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/scc_core.f90:801:8:
  801 |    H4 = H
      |        1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/scc_core.f90:802:8:
  802 |    S4 = S
      |        1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/scc_core.f90:1462:23:
 1462 |    real(wp)  ntot,fracz
      |                       1
Warning: Unused variable ‘fracz’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1450:59:
 1450 | subroutine setzshell(xtbData,n,at,nshell,z,zsh,e,gfn_method)
      |                                                           1
Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:1463:41:
 1463 |    integer i,j,k,m,l,ll(0:3),iat,lll,iver
      |                                         1
Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1463:14:
 1463 |    integer i,j,k,m,l,ll(0:3),iat,lll,iver
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1463:36:
 1463 |    integer i,j,k,m,l,ll(0:3),iat,lll,iver
      |                                    1
Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1416:59:
 1416 | subroutine iniqshell(xtbData,n,at,z,nshell,q,qsh,gfn_method)
      |                                                           1
Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:1427:45:
 1427 |    integer  :: i,j,k,m,l,ll(0:3),iat,lll,iver
      |                                             1
Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1427:18:
 1427 |    integer  :: i,j,k,m,l,ll(0:3),iat,lll,iver
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1427:40:
 1427 |    integer  :: i,j,k,m,l,ll(0:3),iat,lll,iver
      |                                        1
Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1397:17:
 1397 |    integer i,j,ii,jj,js,mmm(20)
      |                 1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1355:23:
 1355 |    integer i,j,ii,jj,ij
      |                       1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1349:19:
 1349 | subroutine mpopsh(n,nao,nshell,ao2sh,S,P,qsh)
      |                   1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:1323:23:
 1323 |    integer i,j,ii,jj,ij,is,js,mmm(20)
      |                       1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1293:19:
 1293 | subroutine mpopao(n,nao,S,P,qao)
      |                   1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:1274:23:
 1274 |    integer i,j,ii,jj,ij,is,js
      |                       1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1274:26:
 1274 |    integer i,j,ii,jj,ij,is,js
      |                          1
Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1274:29:
 1274 |    integer i,j,ii,jj,ij,is,js
      |                             1
Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1245:23:
 1245 |    integer i,j,ii,jj,ij,is,js
      |                       1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1245:26:
 1245 |    integer i,j,ii,jj,ij,is,js
      |                          1
Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1245:29:
 1245 |    integer i,j,ii,jj,ij,is,js
      |                             1
Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:1194:44:
 1194 | subroutine get_unrestricted_wiberg(n,ndim,at,xyz,Pa,Pb,S,wb,fila2)
      |                                            1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:1159:31:
 1159 | subroutine get_wiberg(n,ndim,at,xyz,P,S,wb,fila2)
      |                               1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:970:31:
  970 |    integer :: ncycle,i,j,m,k,i1,i2
      |                               1
Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:970:34:
  970 |    integer :: ncycle,i,j,m,k,i1,i2
      |                                  1
Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:970:24:
  970 |    integer :: ncycle,i,j,m,k,i1,i2
      |                        1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:970:28:
  970 |    integer :: ncycle,i,j,m,k,i1,i2
      |                            1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:970:26:
  970 |    integer :: ncycle,i,j,m,k,i1,i2
      |                          1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:874:36:
  874 | subroutine solve(full,ndim,ihomo,acc,H,S,X,P,e,fail)
      |                                    1
Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:886:12:
  886 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |            1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:886:42:
  886 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |                                          1
Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:886:14:
  886 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:886:46:
  886 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |                                              1
Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:886:39:
  886 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |                                       1
Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:889:20:
  889 |    real(wp) w0,w1,t0,t1
      |                    1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:889:23:
  889 |    real(wp) w0,w1,t0,t1
      |                       1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:889:14:
  889 |    real(wp) w0,w1,t0,t1
      |              1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:889:17:
  889 |    real(wp) w0,w1,t0,t1
      |                 1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:772:37:
  772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail)
      |                                     1
Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:787:35:
  787 |    real(wp),allocatable :: aux  (:)
      |                                   1
Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:785:12:
  785 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |            1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:772:33:
  772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail)
      |                                 1
Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:785:42:
  785 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |                                          1
Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:785:14:
  785 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:785:46:
  785 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |                                              1
Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:785:39:
  785 |    integer i,j,info,lwork,liwork,nfound,iu,nbf
      |                                       1
Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:788:20:
  788 |    real(wp) w0,w1,t0,t1
      |                    1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:788:23:
  788 |    real(wp) w0,w1,t0,t1
      |                       1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:788:14:
  788 |    real(wp) w0,w1,t0,t1
      |              1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:788:17:
  788 |    real(wp) w0,w1,t0,t1
      |                 1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:729:31:
  729 | pure subroutine setespot(nshell, qsh, jmat, shellShift)
      |                               1
Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:704:21:
  704 |    real(wp) :: rab,k1,rr,r,rf1,rf2,dx,dy,dz,a
      |                     1
Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:655:28:
  655 | pure subroutine electro(n,at,nbf,nshell,ies,H0,P,dq,dqsh,es,scc)
      |                            1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:668:18:
  668 |    real(wp) :: ehb ! not used
      |                  1
Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:671:18:
  671 |    real(wp) :: h,t
      |                  1
Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:368:22:
  368 |    real(wp) :: eh1,dum,tgb
      |                      1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:368:18:
  368 |    real(wp) :: eh1,dum,tgb
      |                  1
Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:365:19:
  365 |    integer  :: i,ii,j,jj,k,kk,l,m
      |                   1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:366:21:
  366 |    integer  :: ishell,jshell
      |                     1
Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:365:24:
  365 |    integer  :: i,ii,j,jj,k,kk,l,m
      |                        1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:366:28:
  366 |    integer  :: ishell,jshell
      |                            1
Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:365:29:
  365 |    integer  :: i,ii,j,jj,k,kk,l,m
      |                             1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:365:31:
  365 |    integer  :: i,ii,j,jj,k,kk,l,m
      |                               1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:365:33:
  365 |    integer  :: i,ii,j,jj,k,kk,l,m
      |                                 1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:241:23:
  241 |       &        minpr,pr, &
      |                       1
Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:231:33:
  231 |       &        q,dipm,qp,qq,qlmom,qsh,zsh, &
      |                                 1
Warning: Unused dummy argument ‘qlmom’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:367:17:
  367 |    real(wp) :: t8,t9
      |                 1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:367:20:
  367 |    real(wp) :: t8,t9
      |                    1
Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:368:26:
  368 |    real(wp) :: eh1,dum,tgb
      |                          1
Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:239:35:
  239 |       &        H0,H,S,dpint,qpint,X,P,ies, &
      |                                   1
Warning: Unused dummy argument ‘x’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:229:26:
  229 | subroutine scc(env,xtbData,solver,n,nel,nopen,ndim,ndp,nqp,nmat,nshell, &
      |                          1
Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:151:61:
  151 |                          H,S,dpint,qpint,vs,vd,vq,aoat2,ao2sh)
      |                                                             1
Warning: Unused dummy argument ‘ao2sh’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:150:32:
  150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,&
      |                                1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:176:21:
  176 |    integer  :: ishell,jshell
      |                     1
Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:176:28:
  176 |    integer  :: ishell,jshell
      |                            1
Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:175:23:
  175 |    integer  :: ii,jj,kk
      |                       1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:150:44:
  150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,&
      |                                            1
Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:177:25:
  177 |    real(wp) :: dum,eh1,t8,t9,tgb
      |                         1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:177:28:
  177 |    real(wp) :: dum,eh1,t8,t9,tgb
      |                            1
Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:177:32:
  177 |    real(wp) :: dum,eh1,t8,t9,tgb
      |                                1
Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:111:32:
  111 |       & H0, S, shellShift, aoat2, ao2sh)
      |                                1
Warning: Unused dummy argument ‘aoat2’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:110:33:
  110 | subroutine buildIsotropicH1(n, at, ndim, nshell, nmat, matlist, H, &
      |                                 1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/scc_core.f90:129:18:
  129 |    real(wp) :: dum
      |                  1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:128:17:
  128 |    integer  :: ii,jj,kk
      |                 1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:128:20:
  128 |    integer  :: ii,jj,kk
      |                    1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:128:23:
  128 |    integer  :: ii,jj,kk
      |                       1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:130:21:
  130 |    real(wp) :: eh1,t8,t9,tgb,h1
      |                     1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:130:24:
  130 |    real(wp) :: eh1,t8,t9,tgb,h1
      |                        1
Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:130:28:
  130 |    real(wp) :: eh1,t8,t9,tgb,h1
      |                            1
Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable]
../src/scc_core.f90:729:24:
  729 | pure subroutine setespot(nshell, qsh, jmat, shellShift)
      |                        ^
Warning: ‘setespot’ defined but not used [-Wunused-function]
[243/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/sphereparam.f90:655:24:
  655 |    real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz
      |                        1
Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:655:35:
  655 |    real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz
      |                                   1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:655:38:
  655 |    real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz
      |                                      1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:606:24:
  606 |    real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1
      |                        1
Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:606:38:
  606 |    real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1
      |                                      1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:512:39:
  512 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,&
      |                                       1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:478:40:
  478 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,&
      |                                        1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:444:40:
  444 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,&
      |                                        1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:410:37:
  410 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,&
      |                                     1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:374:38:
  374 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,&
      |                                      1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:338:38:
  338 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,&
      |                                      1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:154:28:
  154 | subroutine getsphererad(n,at,xyz)
      |                            1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/sphereparam.f90:160:21:
  160 |    real(wp) :: dum(3),rx,ry,rz
      |                     1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:161:22:
  161 |    real(wp) :: x,y,z,f,rr,r
      |                      1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:161:16:
  161 |    real(wp) :: x,y,z,f,rr,r
      |                1
Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:161:18:
  161 |    real(wp) :: x,y,z,f,rr,r
      |                  1
Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable]
../src/sphereparam.f90:161:20:
  161 |    real(wp) :: x,y,z,f,rr,r
      |                    1
Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable]
[244/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gfnff_qm.f90:22:26:
   22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e)
      |                          1
Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument]
[245/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/read_gfn_param.f90:30:44:
   30 |       (env, iunit,globpar,xtbData,initialize)
      |                                            1
Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument]
[246/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_constr.f90.o -c ../src/constr.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/constr.f90:174:13:
  174 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |             1
Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable]
../src/constr.f90:174:60:
  174 |    real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2
      |                                                            1
Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable]
../src/constr.f90:173:66:
  173 |    real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d
      |                                                                  1
Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable]
../src/constr.f90:495:42:
  495 |       &         sinphi,cosphi,onenner,thab,thbc,&
      |                                          1
Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable]
../src/constr.f90:495:47:
  495 |       &         sinphi,cosphi,onenner,thab,thbc,&
      |                                               1
Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable]
../src/constr.f90:500:52:
  500 |       &         xyz(3,nat),phi,vecnorm,nenner,eps,vz
      |                                                    1
Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable]
../src/constr.f90:653:15:
  653 |       &     rab,rbc,thab,thbc,valijk,&
      |               1
Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable]
../src/constr.f90:653:19:
  653 |       &     rab,rbc,thab,thbc,valijk,&
      |                   1
Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable]
../src/constr.f90:654:31:
  654 |       &     vecnorm,nan,nbn,rcn,snanb,deter,pi,test,&
      |                               1
Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable]
../src/constr.f90:87:26:
   87 |    real(wp) phi,valijkl,a1,a2
      |                          1
Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable]
../src/constr.f90:87:29:
   87 |    real(wp) phi,valijkl,a1,a2
      |                             1
Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable]
../src/constr.f90:87:23:
   87 |    real(wp) phi,valijkl,a1,a2
      |                       1
Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable]
../src/constr.f90:777:27:
  777 |       &        vecnorm,rkjn,rljn,rnn,rvn
      |                           1
Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable]
../src/constr.f90:777:32:
  777 |       &        vecnorm,rkjn,rljn,rnn,rvn
      |                                1
Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable]
[247/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_hessian.F90.o -c ../src/hessian.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/hessian.F90:515:43:
  515 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b
      |                                           1
Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable]
../src/hessian.F90:515:45:
  515 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b
      |                                             1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/hessian.F90:489:11:
  489 |       & env,mol,hbias)
      |           1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/hessian.F90:515:19:
  515 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b
      |                   1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/hessian.F90:515:21:
  515 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b
      |                     1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/hessian.F90:515:23:
  515 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b
      |                       1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/hessian.F90:76:24:
   76 |    type(TRestart) :: chk
      |                        1
Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable]
../src/hessian.F90:80:43:
   80 |    real(wp) :: sum1,sum2,trdip(3),dipole(3)
      |                                           1
Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable]
../src/hessian.F90:78:46:
   78 |    real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum
      |                                              1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/hessian.F90:78:42:
   78 |    real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum
      |                                          1
Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable]
../src/hessian.F90:79:19:
   79 |    real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298
      |                   1
Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable]
../src/hessian.F90:67:20:
   67 |    real(wp) :: ebias
      |                    1
Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable]
../src/hessian.F90:66:18:
   66 |    real(wp) :: eel
      |                  1
Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable]
../src/hessian.F90:113:17:
  113 |    integer :: err
      |                 1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/hessian.F90:33:15:
   33 |       & egap,et,maxiter,etot,gr,sr,res)
      |               1
Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument]
../src/hessian.F90:33:28:
   33 |       & egap,et,maxiter,etot,gr,sr,res)
      |                            1
Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument]
../src/hessian.F90:111:16:
  111 |    logical :: ex,rd
      |                1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/hessian.F90:114:46:
  114 |    character(len=:),allocatable :: hname,fname
      |                                              1
Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable]
../src/hessian.F90:33:31:
   33 |       & egap,et,maxiter,etot,gr,sr,res)
      |                               1
Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument]
../src/hessian.F90:79:59:
   79 |    real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298
      |                                                           1
Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable]
../src/hessian.F90:79:54:
   79 |    real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298
      |                                                      1
Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable]
../src/hessian.F90:112:17:
  112 |    integer :: ich ! file handle
      |                 1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/hessian.F90:83:33:
   83 |    integer  :: nread,kend,lowmode
      |                                 1
Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable]
../src/hessian.F90:33:23:
   33 |       & egap,et,maxiter,etot,gr,sr,res)
      |                       1
Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument]
../src/hessian.F90:89:20:
   89 | !$ integer  :: nproc
      |                    1
Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable]
../src/hessian.F90:83:20:
   83 |    integer  :: nread,kend,lowmode
      |                    1
Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable]
../src/hessian.F90:82:59:
   82 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj
      |                                                           1
Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable]
../src/hessian.F90:78:21:
   78 |    real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum
      |                     1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/hessian.F90:82:62:
   82 |    integer  :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj
      |                                                              1
Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable]
../src/hessian.F90:77:33:
   77 |    type(scc_results) :: sccr,sccl
      |                                 1
Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable]
../src/hessian.F90:81:31:
   81 |    real(wp) :: trpol(3),sl(3,3)
      |                               1
Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable]
../src/hessian.F90:80:19:
   80 |    real(wp) :: sum1,sum2,trdip(3),dipole(3)
      |                   1
Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable]
../src/hessian.F90:78:37:
   78 |    real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum
      |                                     1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/hessian.F90:78:34:
   78 |    real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum
      |                                  1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/hessian.F90:109:26:
  109 |    type(TMolecule) :: tmol
      |                          1
Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable]
../src/hessian.F90:81:23:
   81 |    real(wp) :: trpol(3),sl(3,3)
      |                       1
Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable]
../src/hessian.F90:79:26:
   79 |    real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298
      |                          1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/hessian.F90:79:29:
   79 |    real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298
      |                             1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/hessian.F90:78:31:
   78 |    real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum
      |                               1
Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable]
../src/hessian.F90: In function ‘__xtb_hessian_MOD_distort’:
../src/hessian.F90:621:17: warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized]
  621 |    xyz2 = mol%xyz
      |                 ^
../src/hessian.F90:618:37: note: ‘xyz2’ declared here
  618 |    real(wp), allocatable :: xyz2(:,:)
      |                                     ^
../src/hessian.F90:621:17: warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized]
  621 |    xyz2 = mol%xyz
      |                 ^
../src/hessian.F90:618:37: note: ‘xyz2’ declared here
  618 |    real(wp), allocatable :: xyz2(:,:)
      |                                     ^
../src/hessian.F90:621:17: warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized]
  621 |    xyz2 = mol%xyz
      |                 ^
../src/hessian.F90:618:37: note: ‘xyz2’ declared here
  618 |    real(wp), allocatable :: xyz2(:,:)
      |                                     ^
../src/hessian.F90:621:17: warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized]
  621 |    xyz2 = mol%xyz
      |                 ^
../src/hessian.F90:618:37: note: ‘xyz2’ declared here
  618 |    real(wp), allocatable :: xyz2(:,:)
      |                                     ^
../src/hessian.F90:621:17: warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized]
  621 |    xyz2 = mol%xyz
      |                 ^
../src/hessian.F90:618:37: note: ‘xyz2’ declared here
  618 |    real(wp), allocatable :: xyz2(:,:)
      |                                     ^
[248/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/extern/mopac.f90:361:36:
  361 | subroutine writeInfo(self, unit, mol)
      |                                    1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/extern/mopac.f90:361:25:
  361 | subroutine writeInfo(self, unit, mol)
      |                         1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/extern/mopac.f90:270:42:
  270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                          1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/extern/mopac.f90:297:19:
  297 |    integer :: i,ich
      |                   1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/extern/mopac.f90:301:19:
  301 |    logical :: inmol
      |                   1
Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable]
../src/extern/mopac.f90:298:25:
  298 |    integer :: mode_sp_run = 1
      |                         1
Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable]
../src/extern/mopac.f90:270:63:
  270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                               1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/extern/mopac.f90:202:27:
  202 |    real(wp) :: dum(10),edum
      |                           1
Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable]
../src/extern/mopac.f90:65:15:
   65 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
[249/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/tblite/calculator.F90:311:36:
  311 | subroutine writeInfo(self, unit, mol)
      |                                    1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:311:25:
  311 | subroutine writeInfo(self, unit, mol)
      |                         1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:311:31:
  311 | subroutine writeInfo(self, unit, mol)
      |                               1
Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:245:42:
  245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                          1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:246:14:
  246 |       & energy, gradient, sigma, hlgap, results)
      |              1
Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument]
../src/tblite/calculator.F90:246:24:
  246 |       & energy, gradient, sigma, hlgap, results)
      |                        1
Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument]
../src/tblite/calculator.F90:246:38:
  246 |       & energy, gradient, sigma, hlgap, results)
      |                                      1
Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument]
../src/tblite/calculator.F90:245:37:
  245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                     1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:245:54:
  245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                      1
Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:245:63:
  245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                               1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:245:27:
  245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                           1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:246:31:
  246 |       & energy, gradient, sigma, hlgap, results)
      |                               1
Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument]
../src/tblite/calculator.F90:203:47:
  203 | subroutine newTBLiteWavefunction(env, mol, calc, chk)
      |                                               1
Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:203:52:
  203 | subroutine newTBLiteWavefunction(env, mol, calc, chk)
      |                                                    1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:203:41:
  203 | subroutine newTBLiteWavefunction(env, mol, calc, chk)
      |                                         1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:108:52:
  108 | subroutine newTBLiteCalculator(env, mol, calc, input)
      |                                                    1
Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument]
../src/tblite/calculator.F90:108:39:
  108 | subroutine newTBLiteCalculator(env, mol, calc, input)
      |                                       1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
[250/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/extern/turbomole.f90:562:40:
  562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                                        1
Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:562:46:
  562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                                              1
Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:562:23:
  562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                       1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:562:52:
  562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                                                    1
Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:547:36:
  547 | subroutine writeInfo(self, unit, mol)
      |                                    1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:547:25:
  547 | subroutine writeInfo(self, unit, mol)
      |                         1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:469:32:
  469 |    real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n)
      |                                1
Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:469:35:
  469 |    real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n)
      |                                   1
Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:469:38:
  469 |    real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n)
      |                                      1
Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:212:26:
  212 |    character(len=255) atmp
      |                          1
Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:180:88:
  180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf)
      |                                                                                        1
Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:180:46:
  180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf)
      |                                              1
Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:180:52:
  180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf)
      |                                                    1
Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90:112:19:
  112 |    integer :: i,ich
      |                   1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:116:19:
  116 |    logical :: inmol
      |                   1
Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:113:25:
  113 |    integer :: mode_sp_run = 1
      |                         1
Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable]
../src/extern/turbomole.f90:85:63:
   85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                               1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/extern/turbomole.f90: In function ‘__xtb_extern_turbomole_MOD_rdtm’:
../src/extern/turbomole.f90:504:6: warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized]
  504 |    if(nl.lt.2)then
      |      ^
../src/extern/turbomole.f90:467:26: note: ‘nl’ was declared here
  467 |    integer n, iunit, i, nl, j, nn
      |                          ^
[251/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/extern/orca.f90:610:31:
  610 | pure function to_hex(val, width) result(string)
      |                               1
Warning: Unused dummy argument ‘width’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:574:36:
  574 | subroutine writeInfo(self, unit, mol)
      |                                    1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:505:40:
  505 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                                        1
Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:524:17:
  524 |    integer :: i,j,err
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:527:39:
  527 |    character(len=:),allocatable :: line
      |                                       1
Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:505:46:
  505 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                                              1
Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:505:52:
  505 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad)
      |                                                    1
Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:413:42:
  413 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                          1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:440:19:
  440 |    integer :: i,ich
      |                   1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:444:19:
  444 |    logical :: inmol
      |                   1
Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:441:25:
  441 |    integer :: mode_sp_run = 1
      |                         1
Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:413:63:
  413 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                               1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/extern/orca.f90:338:17:
  338 |    integer :: i,j,err
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:342:39:
  342 |    character(len=:),allocatable :: line
      |                                       1
Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable]
../src/extern/orca.f90:74:28:
   74 |    character(len=5) :: chdum
      |                            1
Warning: Unused variable ‘chdum’ declared at (1) [-Wunused-variable]
[252/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_grad_core.f90.o -c ../src/grad_core.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/grad_core.f90:33:41:
   33 |    integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/)
      |                                         1
Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value]
../src/grad_core.f90:47:35:
   47 |    real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz
      |                                   1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:47:39:
   47 |    real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz
      |                                       1
Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:47:43:
   47 |    real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz
      |                                           1
Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:48:42:
   48 |    real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13
      |                                          1
Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:48:46:
   48 |    real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13
      |                                              1
Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:48:54:
   48 |    real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13
      |                                                      1
Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:48:34:
   48 |    real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13
      |                                  1
Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable]
../src/grad_core.f90:48:50:
   48 |    real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13
      |                                                  1
Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable]
[253/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/iff/iff_energy.f90:909:63:
  909 |       real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i
      |                                                               1
Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:909:56:
  909 |       real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i
      |                                                        1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:853:35:
  853 |       real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr
      |                                   1
Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:853:39:
  853 |       real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr
      |                                       1
Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:839:68:
  839 |    subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp)
      |                                                                    1
Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:851:21:
  851 |       integer :: i, j, iat
      |                     1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:839:63:
  839 |    subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp)
      |                                                               1
Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:853:23:
  853 |       real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr
      |                       1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:853:47:
  853 |       real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr
      |                                               1
Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:854:35:
  854 |       real(wp) :: R06, R08, dc6, t6, t8
      |                                   1
Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:854:39:
  854 |       real(wp) :: R06, R08, dc6, t6, t8
      |                                       1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:853:58:
  853 |       real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr
      |                                                          1
Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:694:26:
  694 |       integer :: i, j, ati, atj
      |                          1
Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:694:31:
  694 |       integer :: i, j, ati, atj
      |                               1
Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:691:48:
  691 |       real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2
      |                                                1
Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:691:55:
  691 |       real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2
      |                                                       1
Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:691:65:
  691 |       real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2
      |                                                                 1
Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:691:59:
  691 |       real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2
      |                                                           1
Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:693:56:
  693 |       real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac
      |                                                        1
Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:693:65:
  693 |       real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac
      |                                                                 1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:692:63:
  692 |       real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo
      |                                                               1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:649:25:
  649 |       real(wp) :: apb, fn, s, e1, e2, c1, c2
      |                         1
Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:573:21:
  573 |       real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2
      |                     1
Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:573:25:
  573 |       real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2
      |                         1
Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:573:67:
  573 |       real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2
      |                                                                   1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:574:21:
  574 |       real(wp) :: vv1, vv2, v1, v2, abcd, eabcd
      |                     1
Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:574:26:
  574 |       real(wp) :: vv1, vv2, v1, v2, abcd, eabcd
      |                          1
Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:390:59:
  390 |                    &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,&
      |                                                           1
Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:411:22:
  411 |       real(wp) :: edr1, edr2, edr3
      |                      1
Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:411:28:
  411 |       real(wp) :: edr1, edr2, edr3
      |                            1
Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:411:34:
  411 |       real(wp) :: edr1, edr2, edr3
      |                                  1
Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:408:21:
  408 |       integer :: i, j, k, i1, i2, ij
      |                     1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:408:24:
  408 |       integer :: i, j, k, i1, i2, ij
      |                        1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:389:31:
  389 |    subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,&
      |                               1
Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:389:36:
  389 |    subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,&
      |                                    1
Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:409:38:
  409 |       real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner
      |                                      1
Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:390:63:
  390 |                    &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,&
      |                                                               1
Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:347:21:
  347 |       logical :: echo
      |                     1
Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:349:36:
  349 |       integer :: i, k, ii, j, jj, i0
      |                                    1
Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:349:28:
  349 |       integer :: i, k, ii, j, jj, i0
      |                            1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:349:32:
  349 |       integer :: i, k, ii, j, jj, i0
      |                                1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:349:21:
  349 |       integer :: i, k, ii, j, jj, i0
      |                     1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:348:19:
  348 |       logical :: lp
      |                   1
Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:20:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                    1
Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:35:44:
   35 |                             & cn1, cn2, alp1, alp2, alpab, qct1, qct2,&
      |                                            1
Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:35:50:
   35 |                             & cn1, cn2, alp1, alp2, alpab, qct1, qct2,&
      |                                                  1
Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:75:26:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                          1
Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:35:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                   1
Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:24:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                        1
Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:78:27:
   78 |       real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees
      |                           1
Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:29:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                             1
Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:28:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                            1
Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:78:42:
   78 |       real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees
      |                                          1
Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:35:33:
   35 |                             & cn1, cn2, alp1, alp2, alpab, qct1, qct2,&
      |                                 1
Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:35:38:
   35 |                             & cn1, cn2, alp1, alp2, alpab, qct1, qct2,&
      |                                      1
Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_energy.f90:75:68:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                                                                    1
Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:74:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                                                                          1
Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:51:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                                                   1
Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:46:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                                              1
Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:30:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                              1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:79:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                                                               1
Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:51:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                                   1
Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:73:62:
   73 |       real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho
      |                                                              1
Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:78:53:
   78 |       real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees
      |                                                     1
Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:45:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                             1
Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:89:32:
   89 |       integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86)
      |                                1
Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:91:33:
   91 |       logical :: linear, ATM, ijh, ijx
      |                                 1
Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:91:38:
   91 |       logical :: linear, ATM, ijh, ijx
      |                                      1
Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:89:36:
   89 |       integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86)
      |                                    1
Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:91:23:
   91 |       logical :: linear, ATM, ijh, ijx
      |                       1
Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:89:50:
   89 |       integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86)
      |                                                  1
Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:80:70:
   80 |       real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1)
      |                                                                      1
Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:92:32:
   92 |       character(len=4) :: pgroup
      |                                1
Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:48:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                                                1
Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:53:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                                                     1
Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:20:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                    1
Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:21:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                     1
Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:23:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                       1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:77:68:
   77 |       real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2
      |                                                                    1
Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:77:74:
   77 |       real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2
      |                                                                          1
Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:68:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                                                    1
Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:75:58:
   75 |       real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve
      |                                                          1
Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:39:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                                       1
Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:43:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                                           1
Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:77:56:
   77 |       real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2
      |                                                        1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:76:59:
   76 |       real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12
      |                                                           1
Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:58:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                                          1
Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:39:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                       1
Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable]
../src/iff/iff_energy.f90:82:62:
   82 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n)
      |                                                              1
Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable]
[254/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/extern/driver.f90:185:38:
  185 |   subroutine writeInfo(self, unit, mol)
      |                                      1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/extern/driver.f90:185:27:
  185 |   subroutine writeInfo(self, unit, mol)
      |                           1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/extern/driver.f90:69:44:
   69 |   subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                            1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/extern/driver.f90:96:21:
   96 |     integer :: i, ich
      |                     1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/extern/driver.f90:97:26:
   97 |     integer :: mode_sp_run = 1
      |                          1
Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable]
../src/extern/driver.f90:69:65:
   69 |   subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                                 1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/extern/driver.f90:57:42:
   57 |   subroutine newDriverCalculator(self, env, ext)
      |                                          1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/extern/driver.f90: In function ‘__xtb_extern_driver_MOD_singlepoint’:
../src/extern/driver.f90:123:13: warning: ‘cache’ may be used uninitialized [-Wmaybe-uninitialized]
  123 |     if (.not. cache) then
      |             ^
../src/extern/driver.f90:100:20: note: ‘cache’ was declared here
  100 |     logical :: cache, exist
      |                    ^
[255/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/constrain_param.f90:1494:19:
 1494 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1492:18:
 1492 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1493:19:
 1493 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1495:19:
 1495 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1448:40:
 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz)
      |                                        1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1460:19:
 1460 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1463:16:
 1463 |    integer  :: i,j
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1448:46:
 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz)
      |                                              1
Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1463:18:
 1463 |    integer  :: i,j
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1461:19:
 1461 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1462:24:
 1462 |    integer  :: list(nat),nlist
      |                        1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1462:30:
 1462 |    integer  :: list(nat),nlist
      |                              1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1448:50:
 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz)
      |                                                  1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1351:20:
 1351 |    integer  :: nlist
      |                    1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1333:51:
 1333 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz)
      |                                                   1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1286:38:
 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz)
      |                                      1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1302:19:
 1302 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1306:16:
 1306 |    integer  :: i,j
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1286:44:
 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz)
      |                                            1
Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1306:18:
 1306 |    integer  :: i,j
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1303:19:
 1303 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1304:20:
 1304 |    integer  :: nlist
      |                    1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1286:48:
 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz)
      |                                                1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1239:41:
 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz)
      |                                         1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1255:19:
 1255 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1259:16:
 1259 |    integer  :: i,j
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1239:47:
 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz)
      |                                               1
Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1259:18:
 1259 |    integer  :: i,j
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1256:19:
 1256 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1257:20:
 1257 |    integer  :: nlist
      |                    1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1239:51:
 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz)
      |                                                   1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1168:19:
 1168 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1170:34:
 1170 |    integer, allocatable :: list(:)
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1154:48:
 1154 | subroutine set_hess(env,key,val,nat,at,idMap,xyz)
      |                                                1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1076:39:
 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz)
      |                                       1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1089:19:
 1089 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1076:45:
 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz)
      |                                             1
Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:1090:19:
 1090 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:1076:49:
 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz)
      |                                                 1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:952:29:
  952 |    real(wp) :: ddum,darray(3)
      |                             1
Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:938:44:
  938 | subroutine set_wall(env,key,val,nat,at,idMap,xyz)
      |                                            1
Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:953:19:
  953 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:849:19:
  849 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:404:20:
  404 |    integer  :: nlist
      |                    1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:289:19:
  289 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:284:16:
  284 |    integer  :: i
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:287:20:
  287 |    integer  :: nlist
      |                    1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:268:47:
  268 | subroutine set_fix(env,key,val,nat,at,idMap,xyz)
      |                                               1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/constrain_param.f90:121:19:
  121 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:116:15:
  116 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:118:16:
  118 |    integer :: ic
      |                1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:119:16:
  119 |    integer :: ie
      |                1
Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:112:38:
  112 |    character(len=:),allocatable :: key
      |                                      1
Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:114:42:
  114 |    character(len=:),allocatable :: newname
      |                                          1
Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable]
../src/constrain_param.f90:113:38:
  113 |    character(len=:),allocatable :: val
      |                                      1
Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable]
[256/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_dynamic.f90.o -c ../src/dynamic.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/dynamic.f90:895:0:
  895 | integer function irand(n)
Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name.  In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow]
../src/dynamic.f90:805:3:
  805 |  20   call ekinet(n,velo,mass,edum)
      |   1
Warning: Label 20 at (1) defined but not used [-Wunused-label]
../src/dynamic.f90:899:9:
  899 |    irand=n*x
      |         1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/dynamic.f90:249:10:
  249 |    cdump0=set%dump_md/set%tstep_md    ! scoord
      |          1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/dynamic.f90:250:12:
  250 |    dumpstep=set%dump_md2/set%tstep_md ! xyz
      |            1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/dynamic.f90:273:8:
  273 |    nmax=tmax*1000/tstep0
      |        1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/dynamic.f90:274:24:
  274 |    if(gmd.or.equi) nmax=maxtime*1000/tstep0
      |                        1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/dynamic.f90:897:14:
  897 |    real x,ranf
      |              1
Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:862:35:
  862 |    integer, allocatable :: iseed(:)
      |                                   1
Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:861:14:
  861 |    integer i,j
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:858:14:
  858 |    real x,ranf
      |              1
Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:835:40:
  835 |    character(len=:),allocatable :: fname
      |                                        1
Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:787:23:
  787 |       integer iat(n),nh,i,j
      |                       1
Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:732:26:
  732 |       subroutine blocksd(n,nbl,ebl,tbl,esd,tsd)
      |                          1
Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument]
../src/dynamic.f90:180:38:
  180 |    real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3)
      |                                      1
Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:180:32:
  180 |    real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3)
      |                                1
Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:177:47:
  177 |    real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt
      |                                               1
Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:177:40:
  177 |    real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt
      |                                        1
Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:180:49:
  180 |    real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3)
      |                                                 1
Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:178:18:
  178 |    real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime
      |                  1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:175:24:
  175 |    real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr
      |                        1
Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:182:17:
  182 |    logical  :: ex,thermostat,restart,confdump,equi,gmd,ldum
      |                 1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:202:19:
  202 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:200:40:
  200 |    character(len=:),allocatable :: fname
      |                                        1
Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:28:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                            1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:58:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                                                          1
Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:22:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                      1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:34:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                                  1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:31:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                               1
Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:25:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                         1
Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:37:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                                     1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:182:59:
  182 |    logical  :: ex,thermostat,restart,confdump,equi,gmd,ldum
      |                                                           1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:184:42:
  184 |    integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
      |                                          1
Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:175:19:
  175 |    real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr
      |                   1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:193:36:
  193 |    real(wp),allocatable :: tmpx(:,:)
      |                                    1
Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:180:42:
  180 |    real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3)
      |                                          1
Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable]
../src/dynamic.f90:178:37:
  178 |    real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime
      |                                     1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/dynamic.f90: In function ‘__xtb_dynamic_MOD_md’:
../src/dynamic.f90:633:15: warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized]
  633 |             if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes
      |               ^
../src/dynamic.f90:196:38: note: ‘intgeo.dim[1].stride’ was declared here
  196 |    real(wp),allocatable :: intgeo(:,:),intgeo0(:,:)
      |                                      ^
../src/dynamic.f90:633:15: warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized]
  633 |             if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes
      |               ^
../src/dynamic.f90:196:38: note: ‘intgeo.offset’ was declared here
  196 |    real(wp),allocatable :: intgeo(:,:),intgeo0(:,:)
      |                                      ^
../src/dynamic.f90:649:45: warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized]
  649 |          intgeoav = intgeoav + intgeo-intgeo0
      |                                             ^
../src/dynamic.f90:197:40: note: ‘intgeoav.dim[0].ubound’ was declared here
  197 |    real(wp),allocatable :: intgeoav(:,:),tmpg(:,:)
      |                                        ^
../src/dynamic.f90:649:45: warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized]
  649 |          intgeoav = intgeoav + intgeo-intgeo0
      |                                             ^
../src/dynamic.f90:197:40: note: ‘intgeoav.dim[1].ubound’ was declared here
  197 |    real(wp),allocatable :: intgeoav(:,:),tmpg(:,:)
      |                                        ^
../src/dynamic.f90:649:45: warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized]
  649 |          intgeoav = intgeoav + intgeo-intgeo0
      |                                             ^
../src/dynamic.f90:196:38: note: ‘intgeo.dim[1].lbound’ was declared here
  196 |    real(wp),allocatable :: intgeo(:,:),intgeo0(:,:)
      |                                      ^
../src/dynamic.f90:649:45: warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized]
  649 |          intgeoav = intgeoav + intgeo-intgeo0
      |                                             ^
../src/dynamic.f90:196:38: note: ‘intgeo.dim[0].lbound’ was declared here
  196 |    real(wp),allocatable :: intgeo(:,:),intgeo0(:,:)
      |                                      ^
[257/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_stm.f.o -c ../src/stm.f
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/stm.f:226:46:
  226 |       real(wp) xyza(3),xyzb(3),rab,est,gam,arg
      |                                              1
Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable]
../src/stm.f:226:38:
  226 |       real(wp) xyza(3),xyzb(3),rab,est,gam,arg
      |                                      1
Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable]
../src/stm.f:226:42:
  226 |       real(wp) xyza(3),xyzb(3),rab,est,gam,arg
      |                                          1
Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable]
../src/stm.f:207:42:
  207 |       subroutine densints(n,nbf,xyz,intcut,point,pthr,P,
      |                                          1
Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument]
../src/stm.f:224:21:
  224 |       integer i,j,k,l,iprimcount,jprimcount,ppp
      |                     1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/stm.f:225:45:
  225 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                             1
Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable]
../src/stm.f:225:48:
  225 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                1
Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable]
../src/stm.f:225:40:
  225 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                        1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/stm.f:225:42:
  225 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                          1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/stm.f:225:51:
  225 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                   1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/stm.f:225:54:
  225 |       integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn
      |                                                      1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/stm.f:227:26:
  227 |       real(wp) tt1,ttt,thr,cce,pthr2
      |                          1
Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable]
../src/stm.f:25:36:
   25 |       subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis)
      |                                    1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/stm.f:40:61:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                                                             1
Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable]
../src/stm.f:46:28:
   46 |       integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3
      |                            1
Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable]
../src/stm.f:40:26:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                          1
Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable]
../src/stm.f:40:29:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                             1
Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable]
../src/stm.f:40:32:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                                1
Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable]
../src/stm.f:40:44:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                                            1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/stm.f:40:47:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                                               1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/stm.f:40:50:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                                                  1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/stm.f:40:53:
   40 |       real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp
      |                                                     1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
[258/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_timing.f90.o -c ../src/timing.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[259/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/hamiltonian.f90:612:49:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                                 1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:616:61:
  616 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                             1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:616:35:
  616 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                   1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:43:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                           1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:613:14:
  613 |    real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3)
      |              1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:613:17:
  613 |    real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3)
      |                 1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:14:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:38:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:41:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:35:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:44:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:18:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:29:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:20:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:47:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:50:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:617:32:
  617 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:566:16:
  566 |       & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, &
      |                1
Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian.f90:566:21:
  566 |       & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, &
      |                     1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian.f90:614:47:
  614 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                               1
Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:615:57:
  615 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                                         1
Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:616:48:
  616 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                1
Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:18:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:21:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:615:37:
  615 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                     1
Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:615:44:
  615 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                            1
Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:614:25:
  614 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                         1
Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:614:34:
  614 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                  1
Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:614:43:
  614 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                           1
Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:615:30:
  615 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                              1
Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:57:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                         1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:53:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                     1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:48:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:15:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:616:22:
  616 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                      1
Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:31:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                               1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:37:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                     1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:43:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                           1
Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:27:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:30:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:33:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:36:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:16:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:21:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:611:26:
  611 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:612:24:
  612 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:49:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                                 1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:416:61:
  416 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                             1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:416:35:
  416 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                   1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:43:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                           1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:413:14:
  413 |    real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3)
      |              1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:413:17:
  413 |    real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3)
      |                 1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:53:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                                     1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:14:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:38:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:41:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:35:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:44:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:18:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:29:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:20:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:47:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:50:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:417:32:
  417 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:368:75:
  368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, &
      |                                                                           1
Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian.f90:368:80:
  368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, &
      |                                                                                1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian.f90:414:47:
  414 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                               1
Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:415:57:
  415 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                                         1
Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:416:48:
  416 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                1
Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:18:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:21:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:415:37:
  415 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                     1
Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:415:44:
  415 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                            1
Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:414:25:
  414 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                         1
Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:414:34:
  414 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                  1
Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:414:43:
  414 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                           1
Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:415:30:
  415 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                              1
Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:57:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                         1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:53:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                     1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:48:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:15:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:416:22:
  416 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                      1
Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:31:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                               1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:37:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                     1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:43:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                           1
Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:27:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:30:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:33:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:36:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:16:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:21:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:411:26:
  411 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:412:24:
  412 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:49:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                                 1
Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:52:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                                    1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:190:19:
  190 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                   1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:186:14:
  186 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |              1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:186:17:
  186 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                 1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:186:20:
  186 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                    1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:43:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                           1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:189:27:
  189 |    real(wp)  ra(3),rb(3),f1,f2,point(3)
      |                           1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:189:30:
  189 |    real(wp)  ra(3),rb(3),f1,f2,point(3)
      |                              1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:14:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:38:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:41:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:35:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:44:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:18:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:29:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:20:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:47:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:50:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:184:32:
  184 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:146:50:
  146 | subroutine build_SDQH0(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, &
      |                                                  1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian.f90:190:27:
  190 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                           1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:18:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:21:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:186:34:
  186 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                                  1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:186:30:
  186 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                              1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:186:25:
  186 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                         1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:15:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:185:36:
  185 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                    1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:185:42:
  185 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                          1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:27:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:30:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:33:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:36:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:41:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                                         1
Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:185:26:
  185 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:185:31:
  185 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                               1
Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90:187:24:
  187 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian.f90: In function ‘__xtb_xtb_hamiltonian_MOD_build_dsdqh0_noreset._omp_fn.0’:
../src/xtb/hamiltonian.f90:712:64: warning: ‘stmp’ may be used uninitialized [-Wmaybe-uninitialized]
  712 |                         g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp
      |                                                                ^
../src/xtb/hamiltonian.f90:614:16: note: ‘stmp’ was declared here
  614 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                ^
[260/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_topology.f90.o -c ../src/topology.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/topology.f90:137:17:
  137 |    integer :: iat, neigh
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
[261/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_local.f90.o -c ../src/local.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/local.f90:298:19:
  298 |       rklmo(1:3,i)=ecent(i,1:3)
      |                   1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/local.f90:299:19:
  299 |       rklmo(  4,i)=ecent(i,  4)
      |                   1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/local.f90:300:19:
  300 |       rklmo(  5,i)=real(jdum)
      |                   1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/local.f90:464:28:
  464 |             rklmo(1:3,n+k)= dtot(1:3)
      |                            1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/local.f90:481:28:
  481 |             rklmo(1:3,n+k)= dtot(1:3)
      |                            1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/local.f90:847:12:
  847 |    integer i,j
      |            1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/local.f90:847:14:
  847 |    integer i,j
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/local.f90:72:29:
   72 |    real(wp) :: praxis(3,3),aa,bb,cc
      |                             1
Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable]
../src/local.f90:73:28:
   73 |    character(len=80) :: atmp
      |                            1
Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable]
../src/local.f90:72:32:
   72 |    real(wp) :: praxis(3,3),aa,bb,cc
      |                                1
Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable]
../src/local.f90:72:35:
   72 |    real(wp) :: praxis(3,3),aa,bb,cc
      |                                   1
Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable]
../src/local.f90:70:25:
   70 |    real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6)
      |                         1
Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable]
../src/local.f90:33:7:
   33 |    use xtb_docking_param, only : dipol, ehomo, elumo
      |       1
Warning: Unused module variable ‘dipol’ which has been explicitly imported at (1) [-Wunused-variable]
../src/local.f90:33:7:
   33 |    use xtb_docking_param, only : dipol, ehomo, elumo
      |       1
Warning: Unused module variable ‘ehomo’ which has been explicitly imported at (1) [-Wunused-variable]
../src/local.f90:33:7:
   33 |    use xtb_docking_param, only : dipol, ehomo, elumo
      |       1
Warning: Unused module variable ‘elumo’ which has been explicitly imported at (1) [-Wunused-variable]
../src/local.f90:20:72:
   20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,results)
      |                                                                        1
Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument]
../src/local.f90:66:47:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                                               1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/local.f90:66:29:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                             1
Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable]
../src/local.f90:66:34:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                                  1
Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable]
../src/local.f90:61:33:
   61 |    integer, allocatable :: ind(:)
      |                                 1
Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable]
../src/local.f90:77:34:
   77 |    integer LWORK,IWORK,LIWORK,INFO
      |                                  1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/local.f90:65:46:
   65 |    integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo)
      |                                              1
Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable]
../src/local.f90:65:50:
   65 |    integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo)
      |                                                  1
Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable]
../src/local.f90:66:39:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                                       1
Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable]
../src/local.f90:66:44:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                                            1
Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable]
../src/local.f90:77:22:
   77 |    integer LWORK,IWORK,LIWORK,INFO
      |                      1
Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable]
../src/local.f90:66:17:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                 1
Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable]
../src/local.f90:66:24:
   66 |    integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1
      |                        1
Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable]
../src/local.f90:77:29:
   77 |    integer LWORK,IWORK,LIWORK,INFO
      |                             1
Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable]
../src/local.f90:77:16:
   77 |    integer LWORK,IWORK,LIWORK,INFO
      |                1
Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable]
../src/local.f90:68:43:
   68 |    integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr
      |                                           1
Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable]
../src/local.f90:45:36:
   45 |    real(wp),allocatable :: oc(:,:,:)
      |                                    1
Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable]
../src/local.f90:72:26:
   72 |    real(wp) :: praxis(3,3),aa,bb,cc
      |                          1
Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable]
../src/local.f90:48:36:
   48 |    real(wp),allocatable :: qua (:,:)
      |                                    1
Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable]
../src/local.f90:71:53:
   71 |    real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3)
      |                                                     1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/local.f90:71:56:
   71 |    real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3)
      |                                                        1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/local.f90:57:32:
   57 |    real(wp),allocatable :: rr(:)
      |                                1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/local.f90:70:72:
   70 |    real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6)
      |                                                                        1
Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable]
../src/local.f90:59:38:
   59 |    real(wp),allocatable :: xyztmp(:,:)
      |                                      1
Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable]
[262/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/hamiltonian_gpu.f90:1191:20:
 1191 |    integer ii,jj,m,n
      |                    1
Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:1090:20:
 1090 |    integer ii,jj,m,n
      |                    1
Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:62:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                                              1
Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:49:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                                 1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:819:61:
  819 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                             1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:819:35:
  819 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                   1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:43:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                           1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:816:14:
  816 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3)
      |              1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:816:17:
  816 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3)
      |                 1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:53:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                                     1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:14:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |              1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:38:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:41:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:35:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:44:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:29:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:20:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:47:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:50:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:820:32:
  820 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:771:79:
  771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, &
      |                                                                               1
Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian_gpu.f90:771:84:
  771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, &
      |                                                                                    1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian_gpu.f90:817:47:
  817 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                               1
Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:818:57:
  818 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                                         1
Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:819:48:
  819 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                1
Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:18:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:21:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:818:37:
  818 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                     1
Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:818:44:
  818 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                            1
Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:817:25:
  817 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                         1
Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:817:34:
  817 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                  1
Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:817:43:
  817 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                           1
Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:818:30:
  818 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                              1
Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:57:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                                                         1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:53:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                                                     1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:48:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                                                1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:15:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:819:22:
  819 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                      1
Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:31:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                               1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:37:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                                     1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:43:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                                           1
Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:27:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:30:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:33:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:36:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:816:26:
  816 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3)
      |                          1
Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:16:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:21:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:814:26:
  814 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8)
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:815:24:
  815 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:238:25:
  238 |    real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj
      |                         1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:241:19:
  241 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6)
      |                   1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:242:65:
  242 |    integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax
      |                                                                 1
Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:237:18:
  237 |    integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:199:59:
  199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, &
      |                                                           1
Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian_gpu.f90:199:54:
  199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, &
      |                                                      1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian_gpu.f90:241:27:
  241 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6)
      |                           1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:238:16:
  238 |    real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj
      |                1
Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:90:51:
   90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g)
      |                                                   1
Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument]
../src/xtb/hamiltonian_gpu.f90:103:30:
  103 |    real(wp) :: rab2,rab(3),est,gm
      |                              1
Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:101:20:
  101 |    real(wp)  :: gama,kab
      |                    1
Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:103:33:
  103 |    real(wp) :: rab2,rab(3),est,gm
      |                                 1
Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:101:24:
  101 |    real(wp)  :: gama,kab
      |                        1
Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:103:26:
  103 |    real(wp) :: rab2,rab(3),est,gm
      |                          1
Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:103:19:
  103 |    real(wp) :: rab2,rab(3),est,gm
      |                   1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/xtb/hamiltonian_gpu.f90:1065:19:
 1065 | subroutine dtrf_gpu(s,li,lj)
      |                   ^
Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function]
[263/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_vertical.f90.o -c ../src/vertical.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[264/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrbas.f90.o -c ../src/wrbas.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/wrbas.f90:18:56:
   18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn)
      |                                                        1
Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument]
[265/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_set_module.f90.o -c ../src/set_module.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/set_module.f90:2564:19:
 2564 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2562:18:
 2562 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2563:19:
 2563 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2565:19:
 2565 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2545:24:
 2545 | subroutine set_split(env,key,val)
      |                        1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/set_module.f90:2545:28:
 2545 | subroutine set_split(env,key,val)
      |                            1
Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument]
../src/set_module.f90:2545:32:
 2545 | subroutine set_split(env,key,val)
      |                                1
Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument]
../src/set_module.f90:2534:24:
 2534 | subroutine set_natom(env,arg)
      |                        1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/set_module.f90:2539:18:
 2539 |    integer :: idum
      |                  1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2470:18:
 2470 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2473:19:
 2473 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2446:19:
 2446 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2444:18:
 2444 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2445:19:
 2445 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2447:19:
 2447 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2384:18:
 2384 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2396:23:
 2396 |    logical,save :: set8 = .true.
      |                       1
Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2336:62:
 2336 |    character(len=p_str_length),dimension(p_arg_length) :: argv
      |                                                              1
Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2329:18:
 2329 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2334:16:
 2334 |    integer  :: i
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2335:19:
 2335 |    integer  :: narg
      |                   1
Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2288:18:
 2288 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2289:19:
 2289 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2266:18:
 2266 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2267:19:
 2267 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2269:19:
 2269 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2217:19:
 2217 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2215:18:
 2215 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2216:19:
 2216 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2218:19:
 2218 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2188:18:
 2188 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2191:19:
 2191 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2152:18:
 2152 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2153:19:
 2153 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2155:19:
 2155 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2119:18:
 2119 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2120:19:
 2120 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2122:19:
 2122 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2125:23:
 2125 |    logical,save :: set3 = .true.
      |                       1
Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2075:18:
 2075 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2078:19:
 2078 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:2002:18:
 2002 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1968:18:
 1968 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1971:19:
 1971 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1940:18:
 1940 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1941:19:
 1941 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1943:19:
 1943 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1887:18:
 1887 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1784:18:
 1784 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1729:18:
 1729 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1732:19:
 1732 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1547:18:
 1547 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1499:18:
 1499 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1502:19:
 1502 |    logical  :: ldum
      |                   1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1406:18:
 1406 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1337:19:
 1337 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1335:18:
 1335 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1194:19:
 1194 |    real(wp) :: ddum
      |                   1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1192:18:
 1192 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1193:19:
 1193 |    integer  :: idum
      |                   1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1171:18:
 1171 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1151:18:
 1151 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:1106:18:
 1106 |    integer  :: err
      |                  1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/set_module.f90:736:19:
  736 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/set_module.f90:729:15:
  729 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/set_module.f90:731:16:
  731 |    integer :: ic
      |                1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/set_module.f90:732:16:
  732 |    integer :: ie
      |                1
Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable]
../src/set_module.f90:726:38:
  726 |    character(len=:),allocatable :: key
      |                                      1
Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable]
../src/set_module.f90:727:38:
  727 |    character(len=:),allocatable :: val
      |                                      1
Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable]
../src/set_module.f90:689:19:
  689 |    logical :: exist
      |                   1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/set_module.f90:571:15:
  571 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/set_module.f90:461:15:
  461 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/set_module.f90:436:15:
  436 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
[266/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/wrgbw.f90:167:18:
  167 |    ptr_geometry = size_info + ptr_info
      |                  1
Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion]
../src/wrgbw.f90:82:55:
   82 |    integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount
      |                                                       1
Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable]
[267/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/docking/set_module.f90:306:22:
  306 |       real(wp) :: ddum
      |                      1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:304:21:
  304 |       integer  :: err
      |                     1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:305:22:
  305 |       integer  :: idum
      |                      1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:307:22:
  307 |       logical  :: ldum
      |                      1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:240:22:
  240 |       real(wp) :: ddum
      |                      1
Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:235:19:
  235 |       integer  :: i
      |                   1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:238:23:
  238 |       integer  :: nlist
      |                       1
Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:223:55:
  223 |    subroutine set_directed(env,key,val,nat,at,idMap,xyz)
      |                                                       1
Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument]
../src/docking/set_module.f90:211:18:
  211 |       integer :: i
      |                  1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:164:21:
  164 |       integer  :: err
      |                     1
Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable]
../src/docking/set_module.f90:167:22:
  167 |       logical  :: ldum
      |                      1
Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable]
[268/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/rdcoord2.f90:286:20:
  286 |    logical  :: exist
      |                    1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/rdcoord2.f90:281:40:
  281 |    character(len=:),allocatable :: wfile
      |                                        1
Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable]
../src/rdcoord2.f90:41:18:
   41 |    integer  :: j,k,ich,cs,cf,ncheck
      |                  1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
[269/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/iff/iff_lmo.f90:560:35:
  560 |       real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH
      |                                   1
Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:504:51:
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                                                   1
Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:504:56:
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                                                        1
Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:504:61:
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                                                             1
Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:77:53:
   77 |    subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo)
      |                                                     1
Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_lmo.f90:89:71:
   89 |       real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1
      |                                                                       1
Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:90:20:
   90 |       real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2
      |                    1
Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:90:48:
   90 |       real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2
      |                                                1
Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:88:36:
   88 |       integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3
      |                                    1
Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:89:56:
   89 |       real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1
      |                                                        1
Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:90:29:
   90 |       real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2
      |                             1
Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:90:35:
   90 |       real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2
      |                                   1
Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable]
../src/iff/iff_lmo.f90:31:20:
   31 |    subroutine trflmo(mol, n, nl, c, cl)
      |                    ^
Warning: ‘trflmo’ defined but not used [-Wunused-function]
In function ‘__xtb_iff_ifflmo_MOD_xdihed’,
    inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46:
../src/iff/iff_lmo.f90:527:34: warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized]
  527 |       IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then
      |                                  ^
../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’:
../src/iff/iff_lmo.f90:506:41: note: ‘yxdist’ was declared here
  506 |       real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH
      |                                         ^
In function ‘__xtb_iff_ifflmo_MOD_xdihed’,
    inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46:
../src/iff/iff_lmo.f90:549:33: warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized]
  549 |       YL3 = YL2*COSTH - ZL1*SINTH
      |                                 ^
../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’:
../src/iff/iff_lmo.f90:506:48: note: ‘costh’ was declared here
  506 |       real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH
      |                                                ^
In function ‘__xtb_iff_ifflmo_MOD_xdihed’,
    inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46:
../src/iff/iff_lmo.f90:548:33: warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized]
  548 |       YI3 = YI2*COSTH - ZI1*SINTH
      |                                 ^
../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’:
../src/iff/iff_lmo.f90:504:36: note: ‘yi2’ was declared here
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                                    ^
In function ‘__xtb_iff_ifflmo_MOD_xdihed’,
    inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46:
../src/iff/iff_lmo.f90:549:33: warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized]
  549 |       YL3 = YL2*COSTH - ZL1*SINTH
      |                                 ^
../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’:
../src/iff/iff_lmo.f90:504:46: note: ‘yl2’ was declared here
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                                              ^
In function ‘__xtb_iff_ifflmo_MOD_xdang’,
    inlined from ‘__xtb_iff_ifflmo_MOD_xdihed’ at ../src/iff/iff_lmo.f90:498:20,
    inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46:
../src/iff/iff_lmo.f90:567:33: warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized]
  567 |       IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then
      |                                 ^
../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’:
../src/iff/iff_lmo.f90:504:21: note: ‘xi2’ was declared here
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                     ^
In function ‘__xtb_iff_ifflmo_MOD_xdang’,
    inlined from ‘__xtb_iff_ifflmo_MOD_xdihed’ at ../src/iff/iff_lmo.f90:498:20,
    inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46:
../src/iff/iff_lmo.f90:563:33: warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized]
  563 |       IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then
      |                                 ^
../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’:
../src/iff/iff_lmo.f90:504:31: note: ‘xl2’ was declared here
  504 |       real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2
      |                               ^
[270/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/wrmodef.f90:37:37:
   37 |    integer i,k,j,ik,kl,l,root,lend,b1,b2,n3
      |                                     1
Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable]
../src/wrmodef.f90:37:40:
   37 |    integer i,k,j,ik,kl,l,root,lend,b1,b2,n3
      |                                        1
Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable]
../src/wrmodef.f90:30:21:
   30 |    real(wp) :: norm,w
      |                     1
Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable]
../src/wrmodef.f90:18:37:
   18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear)
      |                                     1
Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument]
[271/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_wrmo.f90.o -c ../src/wrmo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/wrmo.f90:18:34:
   18 | subroutine write_tm_mos(iunit,n,at,basis,wfn)
      |                                  1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/wrmo.f90:18:40:
   18 | subroutine write_tm_mos(iunit,n,at,basis,wfn)
      |                                        1
Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument]
[272/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_property.F90.o -c ../src/main/property.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/main/property.F90:1190:27:
 1190 |    real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom
      |                           1
Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable]
../src/main/property.F90:1190:25:
 1190 |    real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom
      |                         1
Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable]
../src/main/property.F90:994:25:
  994 |    logical linear,atom,da
      |                         1
Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable]
../src/main/property.F90:980:36:
  980 |    real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v
      |                                    1
Warning: Unused variable ‘fswitch’ declared at (1) [-Wunused-variable]
../src/main/property.F90:980:42:
  980 |    real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v
      |                                          1
Warning: Unused variable ‘lnq_r’ declared at (1) [-Wunused-variable]
../src/main/property.F90:980:48:
  980 |    real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v
      |                                                1
Warning: Unused variable ‘lnq_v’ declared at (1) [-Wunused-variable]
../src/main/property.F90:980:28:
  980 |    real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v
      |                            1
Warning: Unused variable ‘maxfreq’ declared at (1) [-Wunused-variable]
../src/main/property.F90:982:26:
  982 |    integer nn,nvib,i,j,k,n,nvib_theo,isthr
      |                          1
Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable]
../src/main/property.F90:982:13:
  982 |    integer nn,nvib,i,j,k,n,nvib_theo,isthr
      |             1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/main/property.F90:980:20:
  980 |    real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v
      |                    1
Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable]
../src/main/property.F90:977:18:
  977 |    real(wp) xx(10),sthr,temp,scale_factor
      |                  1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/main/property.F90:899:48:
  899 | subroutine print_fod_population(iunit,ifile,n,at,sym,nao,S,C,etemp,emo,ihomoa, &
      |                                                1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/main/property.F90:863:43:
  863 | subroutine print_spin_population(iunit,n,at,sym,nao,focca,foccb,S,C,aoat2,lao2)
      |                                           1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/main/property.F90:820:34:
  820 | subroutine print_dipole(iunit,n,at,xyz,z,nao,P,dpint)
      |                                  1
Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument]
../src/main/property.F90:677:18:
  677 |    integer  :: i,j,k,nfrag
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/main/property.F90:677:20:
  677 |    integer  :: i,j,k,nfrag
      |                    1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/main/property.F90:678:19:
  678 |    real(wp) :: xsum
      |                   1
Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable]
../src/main/property.F90:427:28:
  427 |    real(wp) :: etot,h298,dum
      |                            1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/main/property.F90:427:19:
  427 |    real(wp) :: etot,h298,dum
      |                   1
Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable]
../src/main/property.F90:427:24:
  427 |    real(wp) :: etot,h298,dum
      |                        1
Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable]
../src/main/property.F90:421:41:
  421 |    character(len=:),allocatable  :: hname
      |                                         1
Warning: Unused variable ‘hname’ declared at (1) [-Wunused-variable]
../src/main/property.F90:420:19:
  420 |    integer  :: i,ii,j,jj,k,l
      |                   1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/main/property.F90:420:21:
  420 |    integer  :: i,ii,j,jj,k,l
      |                     1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/main/property.F90:420:24:
  420 |    integer  :: i,ii,j,jj,k,l
      |                        1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/main/property.F90:420:26:
  420 |    integer  :: i,ii,j,jj,k,l
      |                          1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/main/property.F90:420:28:
  420 |    integer  :: i,ii,j,jj,k,l
      |                            1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/main/property.F90:428:22:
  428 |    integer  :: lowmode
      |                      1
Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable]
../src/main/property.F90:294:18:
  294 |    real(wp) :: acc,intcut,neglect
      |                  1
Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable]
../src/main/property.F90:293:18:
  293 |    real(wp) :: dip,dipol(3)
      |                  1
Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable]
../src/main/property.F90:293:27:
  293 |    real(wp) :: dip,dipol(3)
      |                           1
Warning: Unused variable ‘dipol’ declared at (1) [-Wunused-variable]
../src/main/property.F90:294:25:
  294 |    real(wp) :: acc,intcut,neglect
      |                         1
Warning: Unused variable ‘intcut’ declared at (1) [-Wunused-variable]
../src/main/property.F90:292:19:
  292 |    integer  :: ndim,ndp,nqp
      |                   1
Warning: Unused variable ‘ndim’ declared at (1) [-Wunused-variable]
../src/main/property.F90:292:23:
  292 |    integer  :: ndim,ndp,nqp
      |                       1
Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable]
../src/main/property.F90:294:33:
  294 |    real(wp) :: acc,intcut,neglect
      |                                 1
Warning: Unused variable ‘neglect’ declared at (1) [-Wunused-variable]
../src/main/property.F90:292:27:
  292 |    integer  :: ndim,ndp,nqp
      |                           1
Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable]
../src/main/property.F90:254:33:
  254 |       (lverbose,mol,wfx,basis,res)
      |                                 1
Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument]
../src/main/property.F90:120:23:
  120 |    integer  :: ndim,ndp,nqp
      |                       1
Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable]
../src/main/property.F90:120:27:
  120 |    integer  :: ndim,ndp,nqp
      |                           1
Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable]
../src/main/property.F90:74:42:
   74 |       (iunit,env,mol,wfx,basis,xtbData,res,solvModel,acc)
      |                                          1
Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument]
[273/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/zmatpr.f90:29:17:
   29 |    logical  :: ex
      |                 1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
[274/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xhelp.f90.o -c ../src/xhelp.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[275/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[276/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/iff/iff_ini.f90:580:14:
  580 |          iz = zeff(ia)
      |              1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/iff/iff_ini.f90:551:41:
  551 |       real(wp) :: aw(23, nat), covcn(nat)
      |                                         1
Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:35:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                   1
Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:24:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                        1
Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:88:82:
   88 |       real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset
      |                                                                                  1
Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:87:47:
   87 |       real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf
      |                                               1
Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:87:62:
   87 |       real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf
      |                                                              1
Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:28:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                            1
Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:86:50:
   86 |       real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2)
      |                                                  1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:81:39:
   81 |       integer, allocatable :: dum_at(:)
      |                                       1
Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:84:22:
   84 |       real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc
      |                      1
Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:86:29:
   86 |       real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2)
      |                             1
Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:86:42:
   86 |       real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2)
      |                                          1
Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:51:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                                   1
Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:87:73:
   87 |       real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf
      |                                                                         1
Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:45:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                             1
Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:105:23:
  105 |       logical :: linear
      |                       1
Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:83:31:
   83 |       integer :: i, j, k, nfreq, np
      |                               1
Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:104:24:
  104 |       character*4 pgroup
      |                        1
Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:44:25:
   44 |    &                   pr)
      |                         1
Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_ini.f90:42:51:
   42 |    &                   den1, den2, gab1, gab2, qcm1, qcm2,&
      |                                                   1
Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_ini.f90:42:57:
   42 |    &                   den1, den2, gab1, gab2, qcm1, qcm2,&
      |                                                         1
Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument]
../src/iff/iff_ini.f90:85:68:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                                                    1
Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:58:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                                          1
Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:39:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                       1
Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable]
../src/iff/iff_ini.f90:85:62:
   85 |       real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn
      |                                                              1
Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable]
[277/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scf_module.F90.o -c ../src/scf_module.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/scf_module.F90:65:36:
   65 |    integer, parameter :: metal(1:86) = [&
      |                                    1
Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value]
../src/scf_module.F90:185:37:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                                     1
Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:205:29:
  205 |    character(len=128) :: atmp,ftmp
      |                             1
Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:167:34:
  167 |    real(wp),allocatable :: aw(:,:)
      |                                  1
Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:168:36:
  168 |    real(wp),allocatable :: c6ab(:,:)
      |                                    1
Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:122:24:
  122 |    type(TCosmo) :: cosmo
      |                        1
Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:48:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                                                1
Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:37:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                                     1
Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:43:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                                           1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:46:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                                              1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:49:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                                                 1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:18:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                  1
Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:22:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                      1
Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:183:48:
  183 |    real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix
      |                                                1
Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:184:23:
  184 |    real(wp) :: xsum,eh1,rab,eold,dum,xx,r2
      |                       1
Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:187:48:
  187 |    real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2
      |                                                1
Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:184:32:
  184 |    real(wp) :: xsum,eh1,rab,eold,dum,xx,r2
      |                                1
Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:192:20:
  192 |    real(wp) :: esave,eel
      |                    1
Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:206:16:
  206 |    logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail
      |                1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:191:43:
  191 |    real(wp) :: w0,w1,damp,damp0,gtmp(3),exc
      |                                           1
Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:53:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                                                     1
Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:205:34:
  205 |    character(len=128) :: atmp,ftmp
      |                                  1
Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:206:34:
  206 |    logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail
      |                                  1
Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:190:23:
  190 |    real(wp) :: w2,xj,gi,gj,eatoms,neglect2
      |                       1
Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:190:26:
  190 |    real(wp) :: w2,xj,gi,gj,eatoms,neglect2
      |                          1
Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:75:48:
   75 |       & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res)
      |                                                1
Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument]
../src/scf_module.F90:191:39:
  191 |    real(wp) :: w0,w1,damp,damp0,gtmp(3),exc
      |                                       1
Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:187:52:
  187 |    real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2
      |                                                    1
Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:19:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                   1
Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:31:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                               1
Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:39:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                                       1
Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:44:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                                            1
Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:183:43:
  183 |    real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix
      |                                           1
Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:187:57:
  187 |    real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2
      |                                                         1
Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:202:19:
  202 |    integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag
      |                   1
Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:202:22:
  202 |    integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag
      |                      1
Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:201:33:
  201 |    integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2
      |                                 1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:206:50:
  206 |    logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail
      |                                                  1
Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:48:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                                                1
Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:203:19:
  203 |    integer :: is,js,gav
      |                   1
Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:201:27:
  201 |    integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2
      |                           1
Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:56:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                                                        1
Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:193:39:
  193 |    real(wp) :: eaes,t6,t7,pi,epol,kexpe
      |                                       1
Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:200:26:
  200 |    integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm
      |                          1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:200:58:
  200 |    integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm
      |                                                          1
Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:201:41:
  201 |    integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2
      |                                         1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:202:16:
  202 |    integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag
      |                1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:200:45:
  200 |    integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm
      |                                             1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:200:61:
  200 |    integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm
      |                                                             1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:200:64:
  200 |    integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm
      |                                                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:166:20:
  166 |    real(wp) :: molc6,molc8,molpol
      |                    1
Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:166:26:
  166 |    real(wp) :: molc6,molc8,molpol
      |                          1
Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:201:39:
  201 |    integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2
      |                                       1
Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:28:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                            1
Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:186:34:
  186 |    real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff
      |                                  1
Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:202:25:
  202 |    integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag
      |                         1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:201:30:
  201 |    integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2
      |                              1
Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:200:17:
  200 |    integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm
      |                 1
Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:58:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                                                          1
Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:62:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                                                              1
Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:184:42:
  184 |    real(wp) :: xsum,eh1,rab,eold,dum,xx,r2
      |                                          1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:184:27:
  184 |    real(wp) :: xsum,eh1,rab,eold,dum,xx,r2
      |                           1
Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:187:62:
  187 |    real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2
      |                                                              1
Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:59:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                                                           1
Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:42:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                                          1
Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:27:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                           1
Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:169:34:
  169 |    real(wp),allocatable :: rvol(:)
      |                                  1
Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:128:35:
  128 |    real(wp),allocatable :: S12(:,:)
      |                                   1
Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:17:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                 1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:185:20:
  185 |    real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j
      |                    1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:193:22:
  193 |    real(wp) :: eaes,t6,t7,pi,epol,kexpe
      |                      1
Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:193:25:
  193 |    real(wp) :: eaes,t6,t7,pi,epol,kexpe
      |                         1
Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:63:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                                                               1
Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:55:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                                                       1
Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:61:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                                                             1
Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:191:17:
  191 |    real(wp) :: w0,w1,damp,damp0,gtmp(3),exc
      |                 1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:191:20:
  191 |    real(wp) :: w0,w1,damp,damp0,gtmp(3),exc
      |                    1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:190:17:
  190 |    real(wp) :: w2,xj,gi,gj,eatoms,neglect2
      |                 1
Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:187:17:
  187 |    real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2
      |                 1
Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:187:20:
  187 |    real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2
      |                    1
Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:21:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                     1
Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:24:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                        1
Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:140:36:
  140 |    real(wp),allocatable :: Xcao(:,:)
      |                                    1
Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:190:20:
  190 |    real(wp) :: w2,xj,gi,gj,eatoms,neglect2
      |                    1
Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:184:19:
  184 |    real(wp) :: xsum,eh1,rab,eold,dum,xx,r2
      |                   1
Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:184:39:
  184 |    real(wp) :: xsum,eh1,rab,eold,dum,xx,r2
      |                                       1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:27:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                           1
Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:30:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                              1
Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:188:51:
  188 |    real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp
      |                                                   1
Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:33:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                                 1
Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:189:36:
  189 |    real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb
      |                                    1
Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable]
../src/scf_module.F90:934:0:
  934 | pure elemental function early3d(i) result(bool)
Warning: ‘early3d’ defined but not used [-Wunused-function]
[278/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gfnff_ini.f90:397:24:
  397 |            rabd(k, i) = param%rad(mol%at(i)) + param%rad(mol%at(k))
      |                        1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/gfnff/gfnff_ini.f90:56:33:
   56 |       integer hbA,hbH,Bat,atB,Aat,Hat
      |                                 1
Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:56:29:
   56 |       integer hbA,hbH,Bat,atB,Aat,Hat
      |                             1
Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:101:29:
  101 |       character(len=255) atmp
      |                             1
Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:56:25:
   56 |       integer hbA,hbH,Bat,atB,Aat,Hat
      |                         1
Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:79:45:
   79 |       logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known
      |                                             1
Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:53:37:
   53 |       integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2
      |                                     1
Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:66:39:
   66 |       real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta
      |                                       1
Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:79:40:
   79 |       logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known
      |                                        1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:56:37:
   56 |       integer hbA,hbH,Bat,atB,Aat,Hat
      |                                     1
Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:56:17:
   56 |       integer hbA,hbH,Bat,atB,Aat,Hat
      |                 1
Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:56:21:
   56 |       integer hbA,hbH,Bat,atB,Aat,Hat
      |                     1
Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:79:19:
   79 |       logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known
      |                   1
Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:51:77:
   51 |       integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc
      |                                                                             1
Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:51:69:
   51 |       integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc
      |                                                                     1
Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:53:25:
   53 |       integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2
      |                         1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:50:33:
   50 |       integer ati,atj,atk,i,j,k,l,lin,nn,ii,jj,kk,ll,m,rings,ia,ja,ij,ix,nnn,idum,ip,ji,no,nbi
      |                                 1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:53:22:
   53 |       integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2
      |                      1
Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:53:29:
   53 |       integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2
      |                             1
Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:51:48:
   51 |       integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc
      |                                                1
Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:51:52:
   51 |       integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc
      |                                                    1
Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:72:24:
   72 |       real(wp) fkl,qreps,fbsmall,bohr
      |                        1
Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:51:44:
   51 |       integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc
      |                                            1
Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:78:60:
   78 |       logical lring,picon,notpicon,bridge,sp3ij,ccij,success
      |                                                            1
Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90:71:21:
   71 |       real(wp) xx(20)
      |                     1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/gfnff/gfnff_ini.f90: In function ‘specialtorslist.1’:
../src/gfnff/gfnff_ini.f90:1936:41: warning: ‘jj’ may be used uninitialized [-Wmaybe-uninitialized]
 1936 |             &   .and.mol%at(jj).eq.6.and.mol%at(kk).eq.6) then
      |                                         ^
../src/gfnff/gfnff_ini.f90:1911:24: note: ‘jj’ was declared here
 1911 |   integer :: i,j,k,ii,jj,kk,ll,idx
      |                        ^
../src/gfnff/gfnff_ini.f90:1936:41: warning: ‘kk’ may be used uninitialized [-Wmaybe-uninitialized]
 1936 |             &   .and.mol%at(jj).eq.6.and.mol%at(kk).eq.6) then
      |                                         ^
../src/gfnff/gfnff_ini.f90:1911:27: note: ‘kk’ was declared here
 1911 |   integer :: i,j,k,ii,jj,kk,ll,idx
      |                           ^
../src/gfnff/gfnff_ini.f90: In function ‘__xtb_gfnff_ini_MOD_gfnff_ini’:
../src/gfnff/gfnff_ini.f90:541:41: warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized]
  541 |             dum2=topo%qfrag(ifrag) ! save
      |                                         ^
../src/gfnff/gfnff_ini.f90:55:51: note: ‘ifrag’ was declared here
   55 |       integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag
      |                                                   ^
[279/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/iff/calculator.f90:161:39:
  161 |    subroutine writeInfo(self, unit, mol)
      |                                       1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:161:28:
  161 |    subroutine writeInfo(self, unit, mol)
      |                            1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:161:34:
  161 |    subroutine writeInfo(self, unit, mol)
      |                                  1
Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:105:45:
  105 |    subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                             1
Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:105:40:
  105 |    subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                        1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:105:57:
  105 |    subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                         1
Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:105:66:
  105 |    subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                                  1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/iff/calculator.f90:70:35:
   70 |       integer, allocatable :: at(:)
      |                                   1
Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable]
../src/iff/calculator.f90:74:43:
   74 |       character(len=:), allocatable :: fnam
      |                                           1
Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable]
../src/iff/calculator.f90:73:24:
   73 |       real(wp) :: molA_e,molB_e
      |                        1
Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable]
../src/iff/calculator.f90:73:31:
   73 |       real(wp) :: molA_e,molB_e
      |                               1
Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable]
[280/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/gfnff_setup.f90:49:26:
   49 |   logical            :: ex
      |                          1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
[281/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/calculator.f90:327:36:
  327 | subroutine writeInfo(self, unit, mol)
      |                                    1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/gfnff/calculator.f90:299:52:
  299 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv)
      |                                                    1
Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument]
../src/gfnff/calculator.f90:185:19:
  185 |    logical :: inmol
      |                   1
Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable]
../src/gfnff/calculator.f90:183:25:
  183 |    integer :: mode_sp_run = 1
      |                         1
Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable]
../src/gfnff/calculator.f90:142:63:
  142 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
      |                                                               1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/gfnff/calculator.f90:93:26:
   93 |    logical :: exist, okbas
      |                          1
Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable]
[282/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/peeq_module.f90:1516:27:
 1516 |    real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                           1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1520:61:
 1520 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                             1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1520:35:
 1520 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                   1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1519:16:
 1519 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1516:18:
 1516 |    real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                  1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1517:14:
 1517 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2
      |              1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1517:17:
 1517 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2
      |                 1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:53:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                                     1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1522:72:
 1522 |    integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz
      |                                                                        1
Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1522:28:
 1522 |    integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz
      |                            1
Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:38:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:41:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:35:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:44:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:18:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:57:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                                         1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:29:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:20:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:47:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:50:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1521:32:
 1521 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1475:21:
 1475 |       & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq)
      |                     1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/peeq_module.f90:1518:47:
 1518 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                               1
Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1519:57:
 1519 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                                         1
Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1520:48:
 1520 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                1
Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1519:21:
 1519 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                     1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:18:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:21:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1519:37:
 1519 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                     1
Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1519:44:
 1519 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                            1
Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1518:25:
 1518 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                         1
Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1518:34:
 1518 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                  1
Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1518:43:
 1518 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                           1
Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1519:30:
 1519 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                              1
Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:57:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                         1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:53:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                     1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:48:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:15:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1520:22:
 1520 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                      1
Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:31:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                               1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:37:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                     1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:43:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                           1
Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:27:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:30:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:33:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:36:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1516:16:
 1516 |    real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                1
Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:16:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:21:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1514:26:
 1514 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1515:24:
 1515 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1535:17:
 1535 |    integer  :: tx,ty,tz
      |                 1
Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1535:20:
 1535 |    integer  :: tx,ty,tz
      |                    1
Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1535:23:
 1535 |    integer  :: tx,ty,tz
      |                       1
Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1282:27:
 1282 |    real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                           1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1286:61:
 1286 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                             1
Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1286:35:
 1286 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                   1
Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1285:16:
 1285 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1282:18:
 1282 |    real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                  1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1283:14:
 1283 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3)
      |              1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1283:17:
 1283 |    real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3)
      |                 1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:53:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                                     1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1288:72:
 1288 |    integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz
      |                                                                        1
Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:38:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:41:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:35:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:44:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:18:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:57:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                                         1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:29:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:20:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:47:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:50:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1287:32:
 1287 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1240:21:
 1240 |       & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc)
      |                     1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/peeq_module.f90:1284:47:
 1284 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                               1
Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1285:57:
 1285 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                                         1
Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1286:48:
 1286 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                                                1
Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1285:21:
 1285 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                     1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:18:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:21:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1285:37:
 1285 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                     1
Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1285:44:
 1285 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                                            1
Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1284:25:
 1284 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                         1
Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1284:34:
 1284 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                  1
Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1284:43:
 1284 |    real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre
      |                                           1
Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1285:30:
 1285 |    real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3)
      |                              1
Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:57:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                         1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:53:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                     1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:48:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                                1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:15:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1286:22:
 1286 |    real(wp)  ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3)
      |                      1
Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:31:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                               1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:37:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                     1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:43:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                                           1
Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:27:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:30:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:33:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:36:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1282:16:
 1282 |    real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est
      |                1
Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:16:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:21:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1280:26:
 1280 |    real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1281:24:
 1281 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:47:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                               1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1086:45:
 1086 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                                             1
Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1086:19:
 1086 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                   1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1075:14:
 1075 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |              1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1075:17:
 1075 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                 1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1075:20:
 1075 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                    1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:38:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                      1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1084:27:
 1084 |    real(wp)  ri(3),rj(3),f1,f2
      |                           1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1084:30:
 1084 |    real(wp)  ri(3),rj(3),f1,f2
      |                              1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1092:14:
 1092 |    integer kat
      |              1
Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:38:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:41:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:35:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:44:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:18:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:29:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:20:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:47:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:50:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1073:32:
 1073 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1043:71:
 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, &
      |                                                                       1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/peeq_module.f90:1086:55:
 1086 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                                                       1
Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1086:27:
 1086 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                           1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:18:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:21:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1075:34:
 1075 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                                  1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1075:30:
 1075 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                              1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1075:25:
 1075 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                         1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:15:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1087:22:
 1087 |    real(wp) sstmp(6,6) !TESTST
      |                      1
Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1074:36:
 1074 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                    1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1074:42:
 1074 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                          1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:27:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:30:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:33:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:36:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1074:16:
 1074 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1074:21:
 1074 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1074:26:
 1074 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1074:31:
 1074 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                               1
Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:1076:24:
 1076 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:47:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                               1
Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:894:45:
  894 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                                             1
Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:894:19:
  894 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                   1
Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:883:14:
  883 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |              1
Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:883:17:
  883 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                 1
Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:883:20:
  883 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                    1
Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:38:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                      1
Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:892:32:
  892 |    real(wp)  ri(3),rj(3),t(3),f1,f2
      |                                1
Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:892:35:
  892 |    real(wp)  ri(3),rj(3),t(3),f1,f2
      |                                   1
Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:38:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                      1
Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:41:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                         1
Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:35:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                   1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:44:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                            1
Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:18:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                  1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:29:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                             1
Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:20:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                    1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:47:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                               1
Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:50:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                                  1
Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:881:32:
  881 |    integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij
      |                                1
Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:849:71:
  849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, &
      |                                                                       1
Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument]
../src/peeq_module.f90:894:55:
  894 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                                                       1
Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:894:27:
  894 |    real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6)
      |                           1
Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:18:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                  1
Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:21:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                     1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:883:34:
  883 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                                  1
Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:883:30:
  883 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                              1
Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:883:25:
  883 |    real(wp) dx,dy,dz,s00r,s00l,s00,alpj
      |                         1
Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:15:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |               1
Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:895:22:
  895 |    real(wp) sstmp(6,6) !TESTST
      |                      1
Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:882:36:
  882 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                    1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:882:42:
  882 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                                          1
Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:27:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:30:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                              1
Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:33:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                 1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:36:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                                    1
Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:882:16:
  882 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                1
Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:882:21:
  882 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                     1
Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:882:26:
  882 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                          1
Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:882:31:
  882 |    real(wp) tmp1,tmp2,tmp3,tmp4,step,step2
      |                               1
Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:884:24:
  884 |    real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est
      |                        1
Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:733:17:
  733 |    integer :: i,j,k,wsAt
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:733:19:
  733 |    integer :: i,j,k,wsAt
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:740:19:
  740 |    real(wp) :: r2,r,dr,rab
      |                   1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:740:17:
  740 |    real(wp) :: r2,r,dr,rab
      |                 1
Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:733:24:
  733 |    integer :: i,j,k,wsAt
      |                        1
Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:664:26:
  664 |    real(wp) :: ri(3),dr(3)
      |                          1
Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:663:17:
  663 |    integer :: iat,jat,ati,atj
      |                 1
Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:663:21:
  663 |    integer :: iat,jat,ati,atj
      |                     1
Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:662:19:
  662 |    integer :: i,j,k,lin
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:662:23:
  662 |    integer :: i,j,k,lin
      |                       1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:664:20:
  664 |    real(wp) :: ri(3),dr(3)
      |                    1
Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:674:27:
  674 |    integer  :: latrep(3),tx,ty,tz,itr
      |                           1
Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:674:30:
  674 |    integer  :: latrep(3),tx,ty,tz,itr
      |                              1
Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:674:33:
  674 |    integer  :: latrep(3),tx,ty,tz,itr
      |                                 1
Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:130:43:
  130 |    integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk
      |                                           1
Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:198:51:
  198 |    real(wp),allocatable,dimension(:)         :: aux
      |                                                   1
Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:165:19:
  165 |    real(wp) :: den2
      |                   1
Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:166:19:
  166 |    real(wp) :: den4
      |                   1
Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:160:51:
  160 |    real(wp) , allocatable, dimension(:,:,:) :: dlcn
      |                                                   1
Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:138:18:
  138 |    real(wp) :: dum
      |                  1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:195:52:
  195 |    real(wp),allocatable,dimension(:)         :: ev_s
      |                                                    1
Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:140:16:
  140 |    logical :: ex
      |                1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:158:52:
  158 |    real(wp) , allocatable, dimension(:,:,:) :: grab0
      |                                                    1
Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:48:57:
   48 |       (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res)
      |                                                         1
Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument]
../src/peeq_module.f90:161:51:
  161 |    real(wp),               dimension(2)     :: hbpi
      |                                                   1
Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:162:51:
  162 |    real(wp),               dimension(2)     :: hbpj
      |                                                   1
Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:171:18:
  171 |    integer  :: ich
      |                  1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:131:16:
  131 |    integer :: il,jl
      |                1
Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:196:52:
  196 |    integer                                   :: info
      |                                                    1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:130:19:
  130 |    integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk
      |                   1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:131:19:
  131 |    integer :: il,jl
      |                   1
Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:167:19:
  167 |    real(wp) :: ken2
      |                   1
Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:168:19:
  168 |    real(wp) :: ken4
      |                   1
Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:130:46:
  130 |    integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk
      |                                              1
Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:159:50:
  159 |    real(wp) , allocatable, dimension(:)     :: lcn
      |                                                  1
Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:197:53:
  197 |    integer                                   :: lwork
      |                                                     1
Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:130:27:
  130 |    integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk
      |                           1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:170:17:
  170 |    integer  :: nh
      |                 1
Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:169:18:
  169 |    integer  :: nhb
      |                  1
Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:157:51:
  157 |    real(wp) , allocatable, dimension(:)     :: rab0
      |                                                   1
Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:121:23:
  121 |    integer :: rep_cn(3)
      |                       1
Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:194:52:
  194 |    real(wp),allocatable,dimension(:,:)       :: Stmp
      |                                                    1
Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable]
../src/peeq_module.f90:199:22:
  199 |    real(wp) :: test(1)
      |                      1
Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable]
[283/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_optimizer.f90.o -c ../src/optimizer.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/optimizer.f90:527:20:
  527 |    parameter (r4dum=1.e-8)
      |                    1
Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion]
../src/optimizer.f90:683:28:
  683 |    Aaug(1:npvar)          = anc%hess
      |                            1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/optimizer.f90:684:28:
  684 |    Aaug(npvar+1:npvar1-1) = gint
      |                            1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/optimizer.f90:694:17:
  694 |          Uaug  = Uaug/dsnrm
      |                 1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/optimizer.f90:1018:16:
 1018 |    integer  :: i
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:799:19:
  799 |    integer :: i,j,k
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:771:19:
  771 |    integer :: i,j,k
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:519:33:
  519 |    real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in
      |                                 1
Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:520:33:
  520 |    real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold
      |                                 1
Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:473:31:
  473 |       &          egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, &
      |                               1
Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument]
../src/optimizer.f90:517:16:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:517:52:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                                                    1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:517:43:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                                           1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:517:27:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                           1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:517:30:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                              1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:519:21:
  519 |    real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in
      |                     1
Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:517:37:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                                     1
Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:517:46:
  517 |    integer  :: i, j, ii, jj, k, lwork, info, m, idum, imax(3)
      |                                              1
Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:473:39:
  473 |       &          egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, &
      |                                       1
Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument]
../src/optimizer.f90:518:49:
  518 |    real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1
      |                                                 1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:518:55:
  518 |    real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1
      |                                                       1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:518:52:
  518 |    real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1
      |                                                    1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:518:58:
  518 |    real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1
      |                                                          1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:519:48:
  519 |    real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in
      |                                                1
Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:174:26:
  174 |    real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb
      |                          1
Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:174:32:
  174 |    real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb
      |                                1
Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:185:33:
  185 |    real(wp),allocatable :: aux(:)
      |                                 1
Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:182:34:
  182 |    real(wp),allocatable :: b (:,:)
      |                                  1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:174:47:
  174 |    real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb
      |                                               1
Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:174:57:
  174 |    real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb
      |                                                         1
Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:152:18:
  152 |    real(wp) :: eel
      |                  1
Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:175:45:
  175 |    real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc
      |                                             1
Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:186:34:
  186 |    real(wp),allocatable :: hess(:)
      |                                  1
Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:38:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                      1
Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:32:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:44:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                            1
Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:52:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                                    1
Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:177:53:
  177 |    integer  :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii
      |                                                     1
Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:187:35:
  187 |    integer, allocatable :: iwork(:)
      |                                   1
Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:41:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                         1
Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:35:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                   1
Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:47:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                                               1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:29:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                             1
Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:25:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                         1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:176:17:
  176 |    integer  :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork
      |                 1
Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:177:30:
  177 |    integer  :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii
      |                              1
Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:171:27:
  171 |    type(scc_results) :: res
      |                           1
Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:175:56:
  175 |    real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc
      |                                                        1
Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:174:19:
  174 |    real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb
      |                   1
Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:175:62:
  175 |    real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc
      |                                                              1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:175:59:
  175 |    real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc
      |                                                           1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:188:36:
  188 |    integer, allocatable :: totsym(:)
      |                                    1
Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:175:68:
  175 |    real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc
      |                                                                    1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/optimizer.f90:175:65:
  175 |    real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc
      |                                                                 1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
[284/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/xtb/calculator.f90:390:47:
  390 | subroutine print_gfn2_results(iunit,res,verbose,lsolv)
      |                                               1
Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument]
../src/xtb/calculator.f90:371:47:
  371 | subroutine print_gfn1_results(iunit,res,verbose,lsolv)
      |                                               1
Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument]
../src/xtb/calculator.f90:354:53:
  354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv)
      |                                                     1
Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument]
../src/xtb/calculator.f90:354:47:
  354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv)
      |                                               1
Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument]
../src/xtb/calculator.f90:238:19:
  238 |    logical :: inmol
      |                   1
Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable]
../src/xtb/calculator.f90:236:25:
  236 |    integer :: mode_sp_run = 1
      |                         1
Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable]
[285/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_environment.f90.o -c ../src/api/environment.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/api/environment.f90:191:43:
  191 | subroutine setVerbosity_api(venv, verbosity) &
      |                                           1
Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type]
../src/api/environment.f90: In function ‘xtb_checkEnvironment’:
../src/api/environment.f90:102:33: warning: ‘status’ may be used uninitialized [-Wmaybe-uninitialized]
  102 | end function checkEnvironment_api
      |                                 ^
../src/api/environment.f90:82:50: note: ‘status’ was declared here
   82 | function checkEnvironment_api(venv) result(status) &
      |                                                  ^
[286/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_molecule.f90.o -c ../src/api/molecule.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/api/molecule.f90:124:28:
  124 |    real(wp) :: latvecs(3, 3)
      |                            1
Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable]
[287/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_results.f90.o -c ../src/api/results.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[288/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_oniom.f90.o -c ../src/oniom.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/oniom.f90:1402:32:
 1402 |    integer, allocatable :: at(:)
      |                                1
Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable]
../src/oniom.f90:1400:18:
 1400 |    integer :: i, j, n, k, pre_last
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/oniom.f90:1400:24:
 1400 |    integer :: i, j, n, k, pre_last
      |                        1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/oniom.f90:1378:39:
 1378 | function calculateCharge(self, env, mol, chk) result(chrg_model)
      |                                       1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/oniom.f90:1400:21:
 1400 |    integer :: i, j, n, k, pre_last
      |                     1
Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable]
../src/oniom.f90:1400:34:
 1400 |    integer :: i, j, n, k, pre_last
      |                                  1
Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable]
../src/oniom.f90:1354:15:
 1354 |    integer :: b
      |               1
Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable]
../src/oniom.f90:1328:33:
 1328 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid)
      |                                 1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/oniom.f90:1250:18:
 1250 |    integer :: i, j
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/oniom.f90:972:15:
  972 |    integer :: i,j,k
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/oniom.f90:972:17:
  972 |    integer :: i,j,k
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/oniom.f90:972:19:
  972 |    integer :: i,j,k
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/oniom.f90:623:47:
  623 |    integer, allocatable :: brokenBondPairs(:,:)
      |                                               1
Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable]
../src/oniom.f90:572:36:
  572 | subroutine writeInfo(self, unit, mol)
      |                                    1
Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument]
../src/oniom.f90:572:25:
  572 | subroutine writeInfo(self, unit, mol)
      |                         1
Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument]
../src/oniom.f90:572:31:
  572 | subroutine writeInfo(self, unit, mol)
      |                               1
Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument]
../src/oniom.f90:257:27:
  257 |    integer :: i, coord_unit
      |                           1
Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable]
../src/oniom.f90:123:15:
  123 |    integer :: i
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/oniom.f90:120:45:
  120 |    type(TOrcaCalculator), allocatable :: orca
      |                                             1
Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable]
../src/oniom.f90: In function ‘__xtb_oniom_MOD_calculatecharge’:
../src/oniom.f90:1422:12: warning: ‘chrg_model’ may be used uninitialized [-Wmaybe-uninitialized]
 1422 |       return
      |            ^
../src/oniom.f90:1378:64: note: ‘chrg_model’ was declared here
 1378 | function calculateCharge(self, env, mol, chk) result(chrg_model)
      |                                                                ^
[289/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_setup.f90.o -c ../src/main/setup.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[290/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_main_defaults.f90.o -c ../src/main/defaults.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[291/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[292/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/iff/iff_prepare.f90:150:41:
  150 |          if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1)
      |                                         1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/iff/iff_prepare.f90:153:41:
  153 |          if (uhf(2) /= 0.0_wp) mol%uhf = uhf(2)
      |                                         1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/iff/iff_prepare.f90:109:27:
  109 |       integer :: gsolvstate !Should be gas
      |                           1
Warning: Unused variable ‘gsolvstate’ declared at (1) [-Wunused-variable]
../src/iff/iff_prepare.f90:61:35:
   61 |       integer, allocatable :: at(:)
      |                                   1
Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable]
../src/iff/iff_prepare.f90:62:40:
   62 |       real(wp), allocatable :: xyz(:, :)
      |                                        1
Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable]
../src/iff/iff_prepare.f90: In function ‘__xtb_iff_iffprepare_MOD_precomp’:
../src/iff/iff_prepare.f90:230:37: warning: ‘extrun_tmp’ may be used uninitialized [-Wmaybe-uninitialized]
  230 |          set%mode_extrun = extrun_tmp
      |                                     ^
../src/iff/iff_prepare.f90:120:27: note: ‘extrun_tmp’ was declared here
  120 |       integer :: extrun_tmp
      |                           ^
../src/iff/iff_prepare.f90:231:34: warning: ‘newdisp_tmp’ may be used uninitialized [-Wmaybe-uninitialized]
  231 |          set%newdisp = newdisp_tmp
      |                                  ^
../src/iff/iff_prepare.f90:122:28: note: ‘newdisp_tmp’ was declared here
  122 |       logical :: newdisp_tmp
      |                            ^
[293/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_api_interface.f90.o -c ../src/api/interface.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[294/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/relaxation_engine.f90:1003:24:
 1003 |       Aaug(i*(1+i)/2) = 1.0_wp / hdiag(i)
      |                        1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/relaxation_engine.f90:1005:28:
 1005 |    Aaug(npvar+1:npvar1-1) = g_anc
      |                            1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/relaxation_engine.f90:635:21:
  635 |          hess(i,j) = hessp(ij)
      |                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/relaxation_engine.f90:636:21:
  636 |          hess(j,i) = hessp(ij)
      |                     1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/relaxation_engine.f90:676:35:
  676 |       where(abs(eig).gt.thr) eig = eig+damp
      |                                   1
Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion]
../src/relaxation_engine.f90:940:21:
  940 |    real(wp) :: depred
      |                     1
Warning: Unused variable ‘depred’ declared at (1) [-Wunused-variable]
../src/relaxation_engine.f90:934:20:
  934 |    integer :: i,j,ij
      |                    1
Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable]
../src/relaxation_engine.f90:934:17:
  934 |    integer :: i,j,ij
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/relaxation_engine.f90:941:31:
  941 |    real(wp) :: max_displacement
      |                               1
Warning: Unused variable ‘max_displacement’ declared at (1) [-Wunused-variable]
../src/relaxation_engine.f90:826:22:
  826 |    integer :: lastiter
      |                      1
Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable]
../src/relaxation_engine.f90:193:19:
  193 |    real(wp) :: time
      |                   1
Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable]
../src/relaxation_engine.f90: In function ‘__xtb_relaxation_engine_MOD_inertial_relax’:
../src/relaxation_engine.f90:1320:70: warning: ‘lat_apar’ may be used uninitialized [-Wmaybe-uninitialized]
 1320 |                &       - lat_apar * lat_gradient/lat_gnorm * lat_speed
      |                                                                      ^
../src/relaxation_engine.f90:1227:23: note: ‘lat_apar’ was declared here
 1227 |    real(wp) :: lat_apar
      |                       ^
../src/relaxation_engine.f90:1320:70: warning: ‘lat_gnorm’ may be used uninitialized [-Wmaybe-uninitialized]
 1320 |                &       - lat_apar * lat_gradient/lat_gnorm * lat_speed
      |                                                                      ^
../src/relaxation_engine.f90:1223:24: note: ‘lat_gnorm’ was declared here
 1223 |    real(wp) :: lat_gnorm
      |                        ^
../src/relaxation_engine.f90:1226:28: warning: ‘lat_time_step’ may be used uninitialized [-Wmaybe-uninitialized]
 1226 |    real(wp) :: lat_time_step
      |                            ^
../src/relaxation_engine.f90: In function ‘__xtb_relaxation_engine_MOD_l_ancopt’:
../src/relaxation_engine.f90:524:34: warning: ‘pr’ may be used uninitialized [-Wmaybe-uninitialized]
  524 |          if (avconv%nlog > 0 .and. pr) then
      |                                  ^
../src/relaxation_engine.f90:452:16: note: ‘pr’ declared here
  452 |    logical :: pr
      |                ^
[295/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_geoopt_driver.f90.o -c ../src/geoopt_driver.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[296/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/mdoptim.f90:55:16:
   55 |    real(wp) :: e,angtoau
      |                1
Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable]
../src/mdoptim.f90:40:46:
   40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma)
      |                                              1
Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument]
../src/mdoptim.f90:59:13:
   59 |    logical ex, fail
      |             1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/mdoptim.f90:48:20:
   48 |    integer  :: icall,maxiter
      |                    1
Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable]
../src/mdoptim.f90:40:55:
   40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma)
      |                                                       1
Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument]
../src/mdoptim.f90:57:30:
   57 |    integer i,j,iz1,iz2,nall,ol
      |                              1
Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable]
../src/mdoptim.f90:52:27:
   52 |    type(scc_results) :: res
      |                           1
Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable]
[297/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_scan_driver.f90.o -c ../src/scan_driver.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/scan_driver.f90:55:20:
   55 |    logical  :: exist
      |                    1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
[298/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_getkopt.f90.o -c ../src/getkopt.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/getkopt.f90:112:43:
  112 |          & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,&
      |                                           1
Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument]
../src/getkopt.f90:132:53:
  132 |   integer                                     :: idum
      |                                                     1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/getkopt.f90:112:27:
  112 |          & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,&
      |                           1
Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument]
../src/getkopt.f90:41:27:
   41 |          & etot,g,sigma,acc)
      |                           1
Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument]
../src/getkopt.f90:67:53:
   67 |   logical                                     :: fail
      |                                                     1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../src/getkopt.f90:62:53:
   62 |   integer                                     :: idum
      |                                                     1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
[299/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/gfnff/struc_converter.f90:159:17:
  159 |   set%md_hmass = hmass_in
      |                 1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/gfnff/struc_converter.f90:26:38:
   26 |          & env,restart,mol,chk,egap,et,maxiter,maxcycle,&
      |                                      1
Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument]
../src/gfnff/struc_converter.f90:67:54:
   67 |   logical                                     :: exist
      |                                                      1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/gfnff/struc_converter.f90:59:52:
   59 |   integer                                     :: ich
      |                                                    1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
[300/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_screening.f90.o -c ../src/screening.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/screening.f90:222:2:
  222 | 99 write(*,*)
      |  1
Warning: Label 99 at (1) defined but not used [-Wunused-label]
../src/screening.f90:83:11:
   83 |       nall=set%ntemp_siman*set%time_md*1000/50  ! number of qmdff write outs
      |           1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/screening.f90:279:22:
  279 |    integer  :: i,j,k,l,m,ndum,nstep,dumpstep
      |                      1
Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable]
../src/screening.f90:279:35:
  279 |    integer  :: i,j,k,l,m,ndum,nstep,dumpstep
      |                                   1
Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable]
../src/screening.f90:66:32:
   66 |    real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum
      |                                1
Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable]
../src/screening.f90:71:23:
   71 |    logical :: checkrmsd
      |                       1
Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable]
../src/screening.f90:65:27:
   65 |    real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss
      |                           1
Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable]
../src/screening.f90:70:55:
   70 |    logical :: fail,equalrot2,ohbonded,include_enan,enan,ex
      |                                                       1
Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable]
../src/screening.f90:65:22:
   65 |    real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss
      |                      1
Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable]
../src/screening.f90:67:24:
   67 |    integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev
      |                        1
Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable]
../src/screening.f90:67:27:
   67 |    integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev
      |                           1
Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable]
../src/screening.f90:49:16:
   49 |    integer icall,maxiter
      |                1
Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable]
../src/screening.f90:67:19:
   67 |    integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/screening.f90:67:39:
   67 |    integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev
      |                                       1
Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable]
../src/screening.f90:67:53:
   67 |    integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev
      |                                                     1
Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable]
../src/screening.f90:67:43:
   67 |    integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev
      |                                           1
Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable]
../src/screening.f90:68:24:
   68 |    integer :: nall,ntemp,ncnf1,icyc,maxoptiter
      |                        1
Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable]
../src/screening.f90:70:37:
   70 |    logical :: fail,equalrot2,ohbonded,include_enan,enan,ex
      |                                     1
Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable]
../src/screening.f90:66:23:
   66 |    real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum
      |                       1
Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable]
../src/screening.f90:59:34:
   59 |    real(wp),allocatable :: rmat(:),eread(:)
      |                                  1
Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable]
../src/screening.f90:66:28:
   66 |    real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum
      |                            1
Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable]
../src/screening.f90:66:21:
   66 |    real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum
      |                     1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
[301/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_modef.f90.o -c ../src/modef.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/modef.f90:98:7:
   98 |    tag=365*val(1) + 30.5*val(2) + val(3) ! actual date
      |       1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/modef.f90:561:15:
  561 |    integer n3,i,nprj
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:34:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                  1
Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:46:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                              1
Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:38:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                      1
Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:50:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                                  1
Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable]
../src/modef.f90:67:71:
   67 |    real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:)
      |                                                                       1
Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:42:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                          1
Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:54:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                                      1
Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable]
../src/modef.f90:71:68:
   71 |    real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3)
      |                                                                    1
Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable]
../src/modef.f90:59:19:
   59 |    integer :: icall,maxiter
      |                   1
Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable]
../src/modef.f90:74:36:
   74 |    integer :: m,ifind,isave,imod,kkk,minpos,tag,n36
      |                                    1
Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable]
../src/modef.f90:74:51:
   74 |    integer :: m,ifind,isave,imod,kkk,minpos,tag,n36
      |                                                   1
Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable]
../src/modef.f90:80:31:
   80 |    logical :: ex,fail,vecupdate,scfonly,ldum,intermol
      |                               1
Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable]
[302/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_bias_path.f90.o -c ../src/bias_path.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/bias_path.f90:862:31:
  862 |    real(wp)              :: dum, ddot
      |                               1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:863:31:
  863 |    integer               :: i,j,k,l
      |                               1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:852:34:
  852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr)
      |                                  1
Warning: Unused dummy argument ‘xyz0’ at (1) [-Wunused-dummy-argument]
../src/bias_path.f90:852:39:
  852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr)
      |                                       1
Warning: Unused dummy argument ‘xyz1’ at (1) [-Wunused-dummy-argument]
../src/bias_path.f90:770:17:
  770 |    real(wp) fs_x0,fs_x1,fss_x0,fss_x1
      |                 1
Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:770:23:
  770 |    real(wp) fs_x0,fs_x1,fss_x0,fss_x1
      |                       1
Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:776:17:
  776 |    integer :: i,j,nf
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:771:14:
  771 |    real(wp) x0,x1,x2,y0,y1,y2
      |              1
Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:771:17:
  771 |    real(wp) x0,x1,x2,y0,y1,y2
      |                 1
Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:771:20:
  771 |    real(wp) x0,x1,x2,y0,y1,y2
      |                    1
Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:771:23:
  771 |    real(wp) x0,x1,x2,y0,y1,y2
      |                       1
Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:771:26:
  771 |    real(wp) x0,x1,x2,y0,y1,y2
      |                          1
Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:771:29:
  771 |    real(wp) x0,x1,x2,y0,y1,y2
      |                             1
Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:602:28:
  602 |    real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3)
      |                            1
Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:602:43:
  602 |    real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3)
      |                                           1
Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:564:43:
  564 |    real(wp), allocatable, dimension(:) :: v
      |                                           1
Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:525:15:
  525 |    integer :: i,j,k
      |               1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:526:25:
  526 |    integer :: modef, idat
      |                         1
Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:514:34:
  514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull)
      |                                  1
Warning: Unused dummy argument ‘its’ at (1) [-Wunused-dummy-argument]
../src/bias_path.f90:525:17:
  525 |    integer :: i,j,k
      |                 1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:525:19:
  525 |    integer :: i,j,k
      |                   1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:526:19:
  526 |    integer :: modef, idat
      |                   1
Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:524:36:
  524 |    real(wp), allocatable :: pvec1(:), pvec2(:)
      |                                    1
Warning: Unused variable ‘pvec1’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:524:46:
  524 |    real(wp), allocatable :: pvec1(:), pvec2(:)
      |                                              1
Warning: Unused variable ‘pvec2’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:514:42:
  514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull)
      |                                          1
Warning: Unused dummy argument ‘xyzpath’ at (1) [-Wunused-dummy-argument]
../src/bias_path.f90:88:18:
   88 |    real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr
      |                  1
Warning: Unused variable ‘de_min’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:49:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                                                 1
Warning: Unused variable ‘distort’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:84:42:
   84 |    real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2
      |                                          1
Warning: Unused variable ‘drms’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:84:55:
   84 |    real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2
      |                                                       1
Warning: Unused variable ‘dum0’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:84:50:
   84 |    real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2
      |                                                  1
Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:88:32:
   88 |    real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr
      |                                1
Warning: Unused variable ‘e_ed’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:88:37:
   88 |    real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr
      |                                     1
Warning: Unused variable ‘e_pr’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:86:57:
   86 |    real(wp) fnat,rmsd_prod_thr,alp_change,k_change,edrmsd,ppull
      |                                                         1
Warning: Unused variable ‘edrmsd’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:30:65:
   30 | subroutine bias_path(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma)
      |                                                                 1
Warning: Unused dummy argument ‘epot’ at (1) [-Wunused-dummy-argument]
../src/bias_path.f90:91:18:
   91 |    logical fail,ex,done,degen
      |                  1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:84:47:
   84 |    real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2
      |                                               1
Warning: Unused variable ‘gnew’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:55:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                                                       1
Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:88:27:
   88 |    real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr
      |                           1
Warning: Unused variable ‘grad_min’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:82:26:
   82 |    integer ilog,ilog2,idat ! file handle
      |                          1
Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:80:60:
   80 |    integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath
      |                                                            1
Warning: Unused variable ‘maxcycle’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:81:28:
   81 |    integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100)
      |                            1
Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:80:22:
   80 |    integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath
      |                      1
Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:84:66:
   84 |    real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2
      |                                                                  1
Warning: Unused variable ‘rms2’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:80:32:
   80 |    integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath
      |                                1
Warning: Unused variable ‘skip’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:23:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                       1
Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:64:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                                                                1
Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:81:48:
   81 |    integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100)
      |                                                1
Warning: Unused variable ‘tsmodeav’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:71:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                                                                       1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:74:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                                                                          1
Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:17:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                 1
Warning: Unused variable ‘x3’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:85:30:
   85 |    real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2
      |                              1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/bias_path.f90:665:28:
  665 | subroutine cqpath_repos_asym(n,x1,x2)
      |                            ^
Warning: ‘cqpath_repos_asym’ defined but not used [-Wunused-function]
../src/bias_path.f90:698:29:
  698 | subroutine cqpath_cube_spline(n,x,y,x2,y2)
      |                             ^
Warning: ‘cqpath_cube_spline’ defined but not used [-Wunused-function]
../src/bias_path.f90:852:20:
  852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr)
      |                    ^
Warning: ‘cleanpath’ defined but not used [-Wunused-function]
In function ‘__xtb_biaspath_MOD_cqpath_damped_cube_spline’,
    inlined from ‘__xtb_biaspath_MOD_alignpath’ at ../src/bias_path.f90:626:83:
../src/bias_path.f90:746:20: warning: ‘y_wert’ may be used uninitialized [-Wmaybe-uninitialized]
  746 |       y2(i) = y_wert
      |                    ^
../src/bias_path.f90: In function ‘__xtb_biaspath_MOD_alignpath’:
../src/bias_path.f90:737:18: note: ‘y_wert’ was declared here
  737 |    real(wp) y_wert
      |                  ^
[303/343] gfortran -Ilibxtb.so.6.6.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -Jlibxtb.so.6.6.1.p -o libxtb.so.6.6.1.p/src_docking_search_nci.f90.o -c ../src/docking/search_nci.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/docking/search_nci.f90:41:7:
   41 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
../src/docking/search_nci.f90:1150:24:
 1150 |       integer :: i, j, k
      |                        1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:1114:35:
 1114 |    subroutine constrain_xTB_gff(env, mol)
      |                                   1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/docking/search_nci.f90:999:29:
  999 |       real(wp) :: e_tmp(nall), xyz_tmp(3, n, nall)
      |                             1
Warning: Unused variable ‘e_tmp’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:32:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                1
Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:36:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                    1
Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:40:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                        1
Warning: Unused variable ‘a3’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:181:23:
  181 |       character*80 atmp
      |                       1
Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:144:30:
  144 |       type(TTopology) :: bonds
      |                              1
Warning: Unused variable ‘bonds’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:121:51:
  121 |       real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar
      |                                                   1
Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:68:90:
   68 |                        &        den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb)
      |                                                                                          1
Warning: Unused dummy argument ‘coord’ at (1) [-Wunused-dummy-argument]
../src/docking/search_nci.f90:68:83:
   68 |                        &        den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb)
      |                                                                                   1
Warning: Unused dummy argument ‘emin’ at (1) [-Wunused-dummy-argument]
../src/docking/search_nci.f90:122:79:
  122 |       real(wp) :: r,e,dx,dy,dz,xx1,yy1,zz1,bord,bord_rg,stepr3(3),stepr4,eshift
      |                                                                               1
Warning: Unused variable ‘eshift’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:157:26:
  157 |       real(wp) :: egap, et, etot, grad(3, n), sigma(3, 3)
      |                          1
Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:142:38:
  142 |       type(TGFFCalculator) :: gff_calc
      |                                      1
Warning: Unused variable ‘gff_calc’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:164:47:
  164 |       integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34
      |                                               1
Warning: Unused variable ‘ichr’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:131:84:
  131 |       integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr
      |                                                                                    1
Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:163:45:
  163 |       integer :: itemp = 64, iopt = 96, iprob = 30, ifinal = 31
      |                                             1
Warning: Unused variable ‘iprob’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:164:61:
  164 |       integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34
      |                                                             1
Warning: Unused variable ‘iscreen’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:129:70:
  129 |       integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2)
      |                                                                      1
Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:164:22:
  164 |       integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34
      |                      1
Warning: Unused variable ‘itopo’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:129:42:
  129 |       integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2)
      |                                          1
Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:131:49:
  131 |       integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr
      |                                                 1
Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:131:55:
  131 |       integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr
      |                                                       1
Warning: Unused variable ‘kkkk’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:129:60:
  129 |       integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2)
      |                                                            1
Warning: Unused variable ‘maxs’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:136:25:
  136 |       integer :: maxstruc
      |                         1
Warning: Unused variable ‘maxstruc’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:174:23:
  174 |       integer :: minpos
      |                       1
Warning: Unused variable ‘minpos’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:129:30:
  129 |       integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2)
      |                              1
Warning: Unused variable ‘nang’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:129:34:
  129 |       integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2)
      |                                  1
Warning: Unused variable ‘nr’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:129:46:
  129 |       integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2)
      |                                              1
Warning: Unused variable ‘ns’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:146:44:
  146 |       character(len=:), allocatable :: pfile
      |                                            1
Warning: Unused variable ‘pfile’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:28:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                            1
Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:128:20:
  128 |       real*4   :: r4
      |                    1
Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:126:43:
  126 |       real(wp) :: rmsd(n_opt*(n_opt + 1)/2)
      |                                           1
Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:68:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                                                    1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:72:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                                                        1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:172:23:
  172 |       real(wp) :: tmp_e
      |                       1
Warning: Unused variable ‘tmp_e’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:64:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                                                1
Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:135:25:
  135 |       logical :: tooclose
      |                         1
Warning: Unused variable ‘tooclose’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:143:49:
  143 |       type(TGFFTopology) :: topo_backup, topo_xTB
      |                                                 1
Warning: Unused variable ‘topo_xtb’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:76:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                                                            1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:124:80:
  124 |       real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1
      |                                                                                1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90:137:35:
  137 |       character(len=100) :: warning
      |                                   1
Warning: Unused variable ‘warning’ declared at (1) [-Wunused-variable]
../src/docking/search_nci.f90: In function ‘__xtb_docking_search_nci_MOD_docking_search’:
../src/docking/search_nci.f90:649:16: warning: ‘bestsofar’ may be used uninitialized [-Wmaybe-uninitialized]
  649 |             if (rprob(1)*au .lt. bestsofar) then
      |                ^
../src/docking/search_nci.f90:121:68: note: ‘bestsofar’ was declared here
  121 |       real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar
      |                                                                    ^
../src/docking/search_nci.f90:235:60: warning: ‘.fnv’ may be used uninitialized [-Wmaybe-uninitialized]
  235 |       call newCalculator(env, comb, calc, fnv, restart, acc)
      |                                                            ^
../src/docking/search_nci.f90:1016:27: note: ‘.fnv’ was declared here
 1016 |    end subroutine sortxyz_e
      |                           ^
../src/docking/search_nci.f90:928:64: warning: ‘xyz_pocket.offset’ may be used uninitialized [-Wmaybe-uninitialized]
  928 |                   xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k)
      |                                                                ^
../src/docking/search_nci.f90:166:50: note: ‘xyz_pocket.offset’ was declared here
  166 |       real(wp), allocatable :: xyz_pocket(:, :, :)
      |                                                  ^
../src/docking/search_nci.f90:928:64: warning: ‘xyz_pocket.dim[2].stride’ may be used uninitialized [-Wmaybe-uninitialized]
  928 |                   xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k)
      |                                                                ^
../src/docking/search_nci.f90:166:50: note: ‘xyz_pocket.dim[2].stride’ was declared here
  166 |       real(wp), allocatable :: xyz_pocket(:, :, :)
      |                                                  ^
[304/343] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.6.1.p/src_api_calculator.f90.o libxtb.so.6.6.1.p/src_api_environment.f90.o libxtb.so.6.6.1.p/src_api_molecule.f90.o libxtb.so.6.6.1.p/src_api_interface.f90.o libxtb.so.6.6.1.p/src_api_results.f90.o libxtb.so.6.6.1.p/src_api_utils.f90.o libxtb.so.6.6.1.p/src_api_version.f90.o libxtb.so.6.6.1.p/src_coulomb_ewald.f90.o libxtb.so.6.6.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.6.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.6.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.6.1.p/src_disp_dftd3.f.o libxtb.so.6.6.1.p/src_disp_dftd3.f90.o libxtb.so.6.6.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.6.1.p/src_disp_dftd4.F90.o libxtb.so.6.6.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.6.1.p/src_disp_encharges.f90.o libxtb.so.6.6.1.p/src_disp_ncoord.f90.o libxtb.so.6.6.1.p/src_docking_search_nci.f90.o libxtb.so.6.6.1.p/src_docking_param.f90.o libxtb.so.6.6.1.p/src_docking_set_module.f90.o libxtb.so.6.6.1.p/src_extern_driver.f90.o libxtb.so.6.6.1.p/src_extern_mopac.f90.o libxtb.so.6.6.1.p/src_extern_orca.f90.o libxtb.so.6.6.1.p/src_extern_turbomole.f90.o libxtb.so.6.6.1.p/src_freq_io.f90.o libxtb.so.6.6.1.p/src_freq_project.f90.o libxtb.so.6.6.1.p/src_freq_utils.f90.o libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o libxtb.so.6.6.1.p/src_gfnff_data.f90.o libxtb.so.6.6.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.6.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.6.1.p/src_gfnff_generator.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.6.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.6.1.p/src_gfnff_math.f.o libxtb.so.6.6.1.p/src_gfnff_mrec.f90.o libxtb.so.6.6.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.6.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.6.1.p/src_gfnff_topology.f90.o libxtb.so.6.6.1.p/src_io_reader_genformat.f90.o libxtb.so.6.6.1.p/src_io_reader_orca.f90.o libxtb.so.6.6.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.6.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.6.1.p/src_io_writer_orca.f90.o libxtb.so.6.6.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.6.1.p/src_io_reader.f90.o libxtb.so.6.6.1.p/src_io_writer.f90.o libxtb.so.6.6.1.p/src_iff_calculator.f90.o libxtb.so.6.6.1.p/src_iff_data.f90.o libxtb.so.6.6.1.p/src_iff_iff_energy.f90.o libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o libxtb.so.6.6.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.6.1.p/src_main_defaults.f90.o libxtb.so.6.6.1.p/src_main_geometry.f90.o libxtb.so.6.6.1.p/src_main_json.f90.o libxtb.so.6.6.1.p/src_main_property.F90.o libxtb.so.6.6.1.p/src_main_setup.f90.o libxtb.so.6.6.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.6.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.6.1.p/src_mctc_accuracy.f90.o libxtb.so.6.6.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.6.1.p/src_mctc_chartools.f90.o libxtb.so.6.6.1.p/src_mctc_convert.f90.o libxtb.so.6.6.1.p/src_mctc_filetypes.f90.o libxtb.so.6.6.1.p/src_mctc_io.f90.o libxtb.so.6.6.1.p/src_mctc_math.f90.o libxtb.so.6.6.1.p/src_mctc_namegen.f90.o libxtb.so.6.6.1.p/src_mctc_resize.f90.o libxtb.so.6.6.1.p/src_mctc_runtypes.f90.o libxtb.so.6.6.1.p/src_mctc_search.f90.o libxtb.so.6.6.1.p/src_mctc_sort.f90.o libxtb.so.6.6.1.p/src_mctc_symbols.f90.o libxtb.so.6.6.1.p/src_mctc_systools.F90.o libxtb.so.6.6.1.p/src_mctc_thresholds.f90.o libxtb.so.6.6.1.p/src_mctc_version.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.6.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.6.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.6.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.6.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.6.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.6.1.p/src_mctc_param_pse.f90.o libxtb.so.6.6.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.6.1.p/src_mctc_linalg.f90.o libxtb.so.6.6.1.p/src_mctc_lapack.f90.o libxtb.so.6.6.1.p/src_mctc_blas.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.6.1.p/src_mctc_error.f90.o libxtb.so.6.6.1.p/src_mctc_signal.c.o libxtb.so.6.6.1.p/src_param_atomicmass.f90.o libxtb.so.6.6.1.p/src_param_atomicrad.f90.o libxtb.so.6.6.1.p/src_param_covalentradd3.f90.o libxtb.so.6.6.1.p/src_param_paulingen.f90.o libxtb.so.6.6.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.6.1.p/src_param_vdwradd3.f90.o libxtb.so.6.6.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.6.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.6.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.6.1.p/src_solv_born.f90.o libxtb.so.6.6.1.p/src_solv_cm5.f90.o libxtb.so.6.6.1.p/src_solv_cosmo.f90.o libxtb.so.6.6.1.p/src_solv_gbsa.f90.o libxtb.so.6.6.1.p/src_solv_input.F90.o libxtb.so.6.6.1.p/src_solv_kernel.f90.o libxtb.so.6.6.1.p/src_solv_lebedev.f90.o libxtb.so.6.6.1.p/src_solv_model.f90.o libxtb.so.6.6.1.p/src_solv_sasa.f90.o libxtb.so.6.6.1.p/src_solv_state.f90.o libxtb.so.6.6.1.p/src_tblite_calculator.F90.o libxtb.so.6.6.1.p/src_tblite_restart.F90.o libxtb.so.6.6.1.p/src_type_anc.f90.o libxtb.so.6.6.1.p/src_type_atomlist.f90.o libxtb.so.6.6.1.p/src_type_basisset.f90.o libxtb.so.6.6.1.p/src_type_buffer.f90.o libxtb.so.6.6.1.p/src_type_calculator.f90.o libxtb.so.6.6.1.p/src_type_coulomb.f90.o libxtb.so.6.6.1.p/src_type_data.f90.o libxtb.so.6.6.1.p/src_type_dispersion_model.f90.o libxtb.so.6.6.1.p/src_type_environment.f90.o libxtb.so.6.6.1.p/src_type_fragments.f90.o libxtb.so.6.6.1.p/src_type_identitymap.f90.o libxtb.so.6.6.1.p/src_type_iohandler.f90.o libxtb.so.6.6.1.p/src_type_molecule.f90.o libxtb.so.6.6.1.p/src_type_neighbourlist.f90.o libxtb.so.6.6.1.p/src_type_latticepoint.f90.o libxtb.so.6.6.1.p/src_type_options.f90.o libxtb.so.6.6.1.p/src_type_param.f90.o libxtb.so.6.6.1.p/src_type_pcem.f90.o libxtb.so.6.6.1.p/src_type_reader.F90.o libxtb.so.6.6.1.p/src_type_restart.F90.o libxtb.so.6.6.1.p/src_type_setvar.f90.o libxtb.so.6.6.1.p/src_type_solvation.f90.o libxtb.so.6.6.1.p/src_type_timer.f90.o libxtb.so.6.6.1.p/src_type_topology.f90.o libxtb.so.6.6.1.p/src_type_wavefunction.f90.o libxtb.so.6.6.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.6.1.p/src_type_wsc.f90.o libxtb.so.6.6.1.p/src_type_vendordata.f90.o libxtb.so.6.6.1.p/src_xtb_basisset.f90.o libxtb.so.6.6.1.p/src_xtb_calculator.f90.o libxtb.so.6.6.1.p/src_xtb_coulomb.f90.o libxtb.so.6.6.1.p/src_xtb_data.f90.o libxtb.so.6.6.1.p/src_xtb_dispersion.f90.o libxtb.so.6.6.1.p/src_xtb_eeq.f90.o libxtb.so.6.6.1.p/src_xtb_gfn0.f90.o libxtb.so.6.6.1.p/src_xtb_gfn1.f90.o libxtb.so.6.6.1.p/src_xtb_gfn2.f90.o libxtb.so.6.6.1.p/src_xtb_halogen.f90.o libxtb.so.6.6.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.6.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.6.1.p/src_xtb_multipole.f90.o libxtb.so.6.6.1.p/src_xtb_repulsion.F90.o libxtb.so.6.6.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.6.1.p/src_aespot.f90.o libxtb.so.6.6.1.p/src_anharmlib.f90.o libxtb.so.6.6.1.p/src_aoparam.f90.o libxtb.so.6.6.1.p/src_approxrab.f90.o libxtb.so.6.6.1.p/src_axis_trafo.f90.o libxtb.so.6.6.1.p/src_basic_geo.f90.o libxtb.so.6.6.1.p/src_bfgs.f90.o libxtb.so.6.6.1.p/src_bias_path.f90.o libxtb.so.6.6.1.p/src_blowsy.f90.o libxtb.so.6.6.1.p/src_broyden.f90.o libxtb.so.6.6.1.p/src_charge_model.f90.o libxtb.so.6.6.1.p/src_coffee.f90.o libxtb.so.6.6.1.p/src_constrain_param.f90.o libxtb.so.6.6.1.p/src_constrain_pot.f90.o libxtb.so.6.6.1.p/src_constr.f90.o libxtb.so.6.6.1.p/src_cqpath.f90.o libxtb.so.6.6.1.p/src_cube.f90.o libxtb.so.6.6.1.p/src_david2.f90.o libxtb.so.6.6.1.p/src_david.f.o libxtb.so.6.6.1.p/src_define.f90.o libxtb.so.6.6.1.p/src_detrotra.f90.o libxtb.so.6.6.1.p/src_dipole.f90.o libxtb.so.6.6.1.p/src_drsp.f.o libxtb.so.6.6.1.p/src_dtrafo.f90.o libxtb.so.6.6.1.p/src_dynamic.f90.o libxtb.so.6.6.1.p/src_eeq_model.f90.o libxtb.so.6.6.1.p/src_elem.f90.o libxtb.so.6.6.1.p/src_embedding.f90.o libxtb.so.6.6.1.p/src_enso_printout.f90.o libxtb.so.6.6.1.p/src_eqrot.f90.o libxtb.so.6.6.1.p/src_esp.f.o libxtb.so.6.6.1.p/src_expire.f90.o libxtb.so.6.6.1.p/src_features.F90.o libxtb.so.6.6.1.p/src_filetools.F90.o libxtb.so.6.6.1.p/src_fixparam.f90.o libxtb.so.6.6.1.p/src_foden.f90.o libxtb.so.6.6.1.p/src_fragment.f90.o libxtb.so.6.6.1.p/src_generate_wsc.f90.o libxtb.so.6.6.1.p/src_geoopt_driver.f90.o libxtb.so.6.6.1.p/src_geosum.f90.o libxtb.so.6.6.1.p/src_getkopt.f90.o libxtb.so.6.6.1.p/src_getname.f90.o libxtb.so.6.6.1.p/src_getsymnum.f90.o libxtb.so.6.6.1.p/src_gfn0param.f90.o libxtb.so.6.6.1.p/src_gfn_paramset.f90.o libxtb.so.6.6.1.p/src_gfn_prparam.f90.o libxtb.so.6.6.1.p/src_grad_core.f90.o libxtb.so.6.6.1.p/src_header.f90.o libxtb.so.6.6.1.p/src_hessian.F90.o libxtb.so.6.6.1.p/src_hlex.f90.o libxtb.so.6.6.1.p/src_ifind.f90.o libxtb.so.6.6.1.p/src_iniq.f90.o libxtb.so.6.6.1.p/src_intgrad.f90.o libxtb.so.6.6.1.p/src_intmodes.f90.o libxtb.so.6.6.1.p/src_intpack.f90.o libxtb.so.6.6.1.p/src_lidep.f90.o libxtb.so.6.6.1.p/src_lindh.f90.o libxtb.so.6.6.1.p/src_lin.f90.o libxtb.so.6.6.1.p/src_lin_mod.f90.o libxtb.so.6.6.1.p/src_local.f90.o libxtb.so.6.6.1.p/src_locmode.f90.o libxtb.so.6.6.1.p/src_lopt.f90.o libxtb.so.6.6.1.p/src_ls_rmsd.f90.o libxtb.so.6.6.1.p/src_makel.f90.o libxtb.so.6.6.1.p/src_matinv.f90.o libxtb.so.6.6.1.p/src_mdoptim.f90.o libxtb.so.6.6.1.p/src_metadynamic.f90.o libxtb.so.6.6.1.p/src_modef.f90.o libxtb.so.6.6.1.p/src_model_hessian.f90.o libxtb.so.6.6.1.p/src_neighbor.f90.o libxtb.so.6.6.1.p/src_onetri.f90.o libxtb.so.6.6.1.p/src_oniom.f90.o libxtb.so.6.6.1.p/src_optimizer.f90.o libxtb.so.6.6.1.p/src_pbc.f90.o libxtb.so.6.6.1.p/src_pbc_tools.f90.o libxtb.so.6.6.1.p/src_peeq_module.f90.o libxtb.so.6.6.1.p/src_pocketscan.f90.o libxtb.so.6.6.1.p/src_pqn.f90.o libxtb.so.6.6.1.p/src_printmold.f90.o libxtb.so.6.6.1.p/src_printout.f90.o libxtb.so.6.6.1.p/src_prmat.f90.o libxtb.so.6.6.1.p/src_pseudodiag.f90.o libxtb.so.6.6.1.p/src_qpot.f90.o libxtb.so.6.6.1.p/src_qsort.f90.o libxtb.so.6.6.1.p/src_rdcoord2.f90.o libxtb.so.6.6.1.p/src_read_gfn_param.f90.o libxtb.so.6.6.1.p/src_readin.f90.o libxtb.so.6.6.1.p/src_readl2.f90.o libxtb.so.6.6.1.p/src_readl.f90.o libxtb.so.6.6.1.p/src_relaxation_engine.f90.o libxtb.so.6.6.1.p/src_restart.f90.o libxtb.so.6.6.1.p/src_rmrottr.f90.o libxtb.so.6.6.1.p/src_rmsd.f90.o libxtb.so.6.6.1.p/src_scan_driver.f90.o libxtb.so.6.6.1.p/src_scanparam.f90.o libxtb.so.6.6.1.p/src_scc_core.f90.o libxtb.so.6.6.1.p/src_scf_module.F90.o libxtb.so.6.6.1.p/src_screening.f90.o libxtb.so.6.6.1.p/src_set_module.f90.o libxtb.so.6.6.1.p/src_setparam.f90.o libxtb.so.6.6.1.p/src_shake_module.f90.o libxtb.so.6.6.1.p/src_shiftlp.f90.o libxtb.so.6.6.1.p/src_single.f90.o libxtb.so.6.6.1.p/src_slater.f90.o libxtb.so.6.6.1.p/src_sphereparam.f90.o libxtb.so.6.6.1.p/src_spline2.f90.o libxtb.so.6.6.1.p/src_spline3.f90.o libxtb.so.6.6.1.p/src_splitparam.f90.o libxtb.so.6.6.1.p/src_stm.f.o libxtb.so.6.6.1.p/src_surfac.f.o libxtb.so.6.6.1.p/src_thermo.f90.o libxtb.so.6.6.1.p/src_timing.f90.o libxtb.so.6.6.1.p/src_topology.f90.o libxtb.so.6.6.1.p/src_vertical.f90.o libxtb.so.6.6.1.p/src_wrbas.f90.o libxtb.so.6.6.1.p/src_wrgbw.f90.o libxtb.so.6.6.1.p/src_wrmodef.f90.o libxtb.so.6.6.1.p/src_wrmo.f90.o libxtb.so.6.6.1.p/src_xhelp.f90.o libxtb.so.6.6.1.p/src_zmatpr.f90.o libxtb.so.6.6.1.p/symmetry_symmetry.f90.o libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o
[305/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[306/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[307/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_atomlist.f90.o -c ../test/unit/test_atomlist.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_atomlist.f90:108:34:
  108 |    integer, allocatable :: list(:)
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:93:42:
   93 |    character(len=:), allocatable :: string
      |                                          1
Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:82:34:
   82 |    integer, allocatable :: list(:)
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:81:42:
   81 |    character(len=:), allocatable :: string
      |                                          1
Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:70:34:
   70 |    integer, allocatable :: list(:)
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:69:42:
   69 |    character(len=:), allocatable :: string
      |                                          1
Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:57:34:
   57 |    integer, allocatable :: list(:)
      |                                  1
Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable]
../test/unit/test_atomlist.f90:56:42:
   56 |    character(len=:), allocatable :: string
      |                                          1
Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable]
[308/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/molstock.f90.o -c ../test/unit/molstock.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[309/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[310/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_coordinationnumber.f90.o -c ../test/unit/test_coordinationnumber.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[311/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/prog/irmod.f90:23:7:
   23 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
../src/prog/irmod.f90: In function ‘__xtb_prog_ir_MOD_xtbir’:
../src/prog/irmod.f90:111:25: warning: ‘.born’ may be used uninitialized [-Wmaybe-uninitialized]
  111 |    call reader%open(born)
      |                         ^
../src/prog/irmod.f90:240:21: note: ‘.born’ was declared here
  240 | end subroutine preigf
      |                     ^
[312/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/prog/thermo.f90:23:7:
   23 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
[313/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/prog/topology.f90:23:7:
   23 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
../src/prog/topology.f90:149:45:
  149 |    character(len=:), allocatable :: flag, sec
      |                                             1
Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable]
[314/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_dock.f90.o -c ../src/prog/dock.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../src/prog/dock.f90:31:7:
   31 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
../src/prog/dock.f90:175:17:
  175 |       molA%uhf = uhf(1)
      |                 1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/prog/dock.f90:176:17:
  176 |       molB%uhf = uhf(2)
      |                 1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../src/prog/dock.f90:1045:36:
 1045 |    subroutine get_attractive_pot(env,comb)
      |                                    1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/prog/dock.f90:1002:35:
 1002 |    subroutine get_repulsive_pot(env,xyz,comb)
      |                                   1
Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument]
../src/prog/dock.f90:959:22:
  959 |       logical :: exist
      |                      1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:954:18:
  954 |       integer :: i
      |                  1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:956:19:
  956 |       integer :: ic
      |                   1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:957:19:
  957 |       integer :: ie
      |                   1
Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:950:41:
  950 |       character(len=:),allocatable :: key
      |                                         1
Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:952:45:
  952 |       character(len=:),allocatable :: newname
      |                                             1
Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:951:41:
  951 |       character(len=:),allocatable :: val
      |                                         1
Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:873:22:
  873 |       logical :: exist
      |                      1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:866:18:
  866 |       integer :: i
      |                  1
Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:868:19:
  868 |       integer :: ic
      |                   1
Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:869:19:
  869 |       integer :: ie
      |                   1
Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:861:42:
  861 |       character(len=:), allocatable :: key
      |                                          1
Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:862:42:
  862 |       character(len=:), allocatable :: val
      |                                          1
Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:338:29:
  338 |       integer :: nFlags, idum
      |                             1
Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:103:24:
  103 |       real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various
      |                        1
Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:95:44:
   95 |       integer :: nFiles, ftypeA, ftypeB, ich
      |                                            1
Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:106:21:
  106 |       integer :: i, j, k
      |                     1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:106:24:
  106 |       integer :: i, j, k
      |                        1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:103:32:
  103 |       real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various
      |                                1
Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable]
../src/prog/dock.f90:103:47:
  103 |       real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various
      |                                               1
Warning: Unused variable ‘zeffqmdff’ declared at (1) [-Wunused-variable]
[315/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_dftd3.f90.o -c ../test/unit/test_dftd3.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_dftd3.f90:664:32:
  664 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd3.f90:661:53:
  661 |    real(wp), allocatable :: trans(:, :), trans2(:, :)
      |                                                     1
Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd3.f90:488:32:
  488 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd3.f90:485:53:
  485 |    real(wp), allocatable :: trans(:, :), trans2(:, :)
      |                                                     1
Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd3.f90:298:32:
  298 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd3.f90:295:53:
  295 |    real(wp), allocatable :: trans(:, :), trans2(:, :)
      |                                                     1
Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd3.f90:113:32:
  113 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
[316/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_main.F90.o -c ../src/prog/main.F90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
../src/prog/main.F90:21:7:
   21 |    use xtb_mctc_timings
      |       1
Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising]
../src/prog/main.F90:1170:24:
 1170 |    integer :: idum, ndum
      |                        1
Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:121:33:
  121 |    type(chrg_parameter) :: chrgeq
      |                                 1
Warning: Unused variable ‘chrgeq’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:191:22:
  191 |    logical :: epr,diff,murks
      |                      1
Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:182:19:
  182 |    real(wp) :: dum5,egap,etot,ipeashift
      |                   1
Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:156:45:
  156 |    real(wp),allocatable :: dumdumdum  (:,:,:)
      |                                             1
Warning: Unused variable ‘dumdumdum’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:191:17:
  191 |    logical :: epr,diff,murks
      |                 1
Warning: Unused variable ‘epr’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:190:16:
  190 |    logical :: ex,okbas
      |                1
Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:197:21:
  197 |    logical :: exitRun
      |                     1
Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:183:46:
  183 |    real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298
      |                                              1
Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:153:33:
  153 |    type(TxTBParameter) :: globpar
      |                                 1
Warning: Unused variable ‘globpar’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:195:23:
  195 |    logical :: newreader
      |                       1
Warning: Unused variable ‘newreader’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:202:19:
  202 |    integer :: nproc
      |                   1
Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:190:22:
  190 |    logical :: ex,okbas
      |                      1
Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:201:38:
  201 |    integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM
      |                                      1
Warning: Unused variable ‘omp_get_num_threads’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:201:58:
  201 |    integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM
      |                                                          1
Warning: Unused variable ‘omp_get_thread_num’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:157:33:
  157 |    real(wp),allocatable :: q  (:)
      |                                 1
Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:158:34:
  158 |    real(wp),allocatable :: ql  (:)
      |                                  1
Warning: Unused variable ‘ql’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:159:34:
  159 |    real(wp),allocatable :: qr  (:)
      |                                  1
Warning: Unused variable ‘qr’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:183:22:
  183 |    real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298
      |                      1
Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:183:25:
  183 |    real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298
      |                         1
Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:201:17:
  201 |    integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM
      |                 1
Warning: Unused variable ‘tid’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:183:28:
  183 |    real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298
      |                            1
Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable]
../src/prog/main.F90:183:31:
  183 |    real(wp) :: zero,t0,t1,w0,w1,acc,etot2,g298
      |                               1
Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable]
../src/prog/main.F90: In function ‘__xtb_prog_main_MOD_xtbmain’:
../src/prog/main.F90:764:35: warning: ‘ip’ may be used uninitialized [-Wmaybe-uninitialized]
  764 |       vomega=(ip+ea)**2/(8*(ip-ea))
      |                                   ^
../src/prog/main.F90:185:20: note: ‘ip’ was declared here
  185 |    real(wp) :: ea,ip
      |                    ^
[317/343] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_primary.f90.o -c ../src/prog/primary.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[318/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_docking.f90.o -c ../test/unit/test_docking.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_docking.f90:67:19:
   67 |    integer :: at(n)
      |                   1
Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable]
../test/unit/test_docking.f90:73:40:
   73 |    type(TMolecule)     :: molA,molB,comb
      |                                        1
Warning: Unused variable ‘comb’ declared at (1) [-Wunused-variable]
../test/unit/test_docking.f90:79:20:
   79 |    logical  :: exist
      |                    1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../test/unit/test_docking.f90:75:18:
   75 |    integer :: i, j, k
      |                  1
Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable]
../test/unit/test_docking.f90:75:21:
   75 |    integer :: i, j, k
      |                     1
Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable]
../test/unit/test_docking.f90:68:23:
   68 |    real(wp) :: xyz(3,n)
      |                       1
Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable]
[319/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_dftd4.f90.o -c ../test/unit/test_dftd4.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_dftd4.f90:741:58:
  741 |    real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:)
      |                                                          1
Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:741:45:
  741 |    real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:)
      |                                             1
Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:733:32:
  733 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:741:32:
  741 |    real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:)
      |                                1
Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:730:53:
  730 |    real(wp), allocatable :: trans(:, :), trans2(:, :)
      |                                                     1
Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:558:58:
  558 |    real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:)
      |                                                          1
Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:558:45:
  558 |    real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:)
      |                                             1
Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:550:32:
  550 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:558:32:
  558 |    real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:)
      |                                1
Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:547:53:
  547 |    real(wp), allocatable :: trans(:, :), trans2(:, :)
      |                                                     1
Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:335:32:
  335 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:332:53:
  332 |    real(wp), allocatable :: trans(:, :), trans2(:, :)
      |                                                     1
Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable]
../test/unit/test_dftd4.f90:120:32:
  120 |    real(wp) :: er, el, eps(3, 3)
      |                                1
Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable]
[320/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_eeq.f90.o -c ../test/unit/test_eeq.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_eeq.f90:554:35:
  554 |    real(wp),allocatable :: fgb(:,:),fhb(:)
      |                                   1
Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable]
../test/unit/test_eeq.f90:554:42:
  554 |    real(wp),allocatable :: fgb(:,:),fhb(:)
      |                                          1
Warning: Unused variable ‘fhb’ declared at (1) [-Wunused-variable]
../test/unit/test_eeq.f90:185:21:
  185 |    logical :: exitRun
      |                     1
Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable]
../test/unit/test_eeq.f90:77:21:
   77 |    logical :: exitRun
      |                     1
Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable]
[321/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_gfn0.f90.o -c ../test/unit/test_gfn0.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_gfn0.f90:102:37:
  102 |    logical  :: okpar,okbas,exist,diff
      |                                     1
Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable]
../test/unit/test_gfn0.f90: In function ‘__test_gfn0_MOD_test_gfn0_mindless_solvation’:
../test/unit/test_gfn0.f90:471:56: warning: ‘len.8’ may be used uninitialized [-Wmaybe-uninitialized]
  471 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
../test/unit/test_gfn0.f90:471:56: note: ‘len.8’ declared here
  471 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
[322/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_coulomb.f90.o -c ../test/unit/test_coulomb.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_coulomb.f90:1507:18:
 1507 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:1335:18:
 1335 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:1174:18:
 1174 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:895:18:
  895 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:697:18:
  697 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:437:18:
  437 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:263:18:
  263 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_coulomb.f90:94:18:
   94 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
[323/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_gfn1.f90.o -c ../test/unit/test_gfn1.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_gfn1.f90:795:18:
  795 |    integer :: iMol
      |                  1
Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable]
../test/unit/test_gfn1.f90:535:29:
  535 |    type(tb_pcem)      :: pcem
      |                             1
Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable]
../test/unit/test_gfn1.f90:543:26:
  543 |    real(wp) :: stress(3,3)
      |                          1
Warning: Unused variable ‘stress’ declared at (1) [-Wunused-variable]
../test/unit/test_gfn1.f90:100:31:
  100 |    logical  :: okpar,okbas,diff,exitRun
      |                               1
Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable]
../test/unit/test_gfn1.f90: In function ‘__test_gfn1_MOD_test_gfn1_mindless_cosmo’:
../test/unit/test_gfn1.f90:903:35: warning: ‘len.8’ may be used uninitialized [-Wmaybe-uninitialized]
  903 |          & cosmo=.true., nang=170))
      |                                   ^
../test/unit/test_gfn1.f90:903:35: note: ‘len.8’ declared here
  903 |          & cosmo=.true., nang=170))
      |                                   ^
../test/unit/test_gfn1.f90: In function ‘__test_gfn1_MOD_test_gfn1_mindless_solvation’:
../test/unit/test_gfn1.f90:723:56: warning: ‘len.89’ may be used uninitialized [-Wmaybe-uninitialized]
  723 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
../test/unit/test_gfn1.f90:723:56: note: ‘len.89’ declared here
  723 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
[324/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_gfn2.f90.o -c ../test/unit/test_gfn2.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_gfn2.f90:1014:18:
 1014 |    integer :: iMol
      |                  1
Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable]
../test/unit/test_gfn2.f90: In function ‘__test_gfn2_MOD_test_gfn2_mindless_cosmo’:
../test/unit/test_gfn2.f90:967:34: warning: ‘len.72’ may be used uninitialized [-Wmaybe-uninitialized]
  967 |          & cosmo=.true., nang=74))
      |                                  ^
../test/unit/test_gfn2.f90:967:34: note: ‘len.72’ declared here
  967 |          & cosmo=.true., nang=74))
      |                                  ^
../test/unit/test_gfn2.f90: In function ‘__test_gfn2_MOD_test_gfn2_mindless_solvation’:
../test/unit/test_gfn2.f90:809:56: warning: ‘len.154’ may be used uninitialized [-Wmaybe-uninitialized]
  809 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
../test/unit/test_gfn2.f90:809:56: note: ‘len.154’ declared here
  809 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
[325/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_hessian.f90.o -c ../test/unit/test_hessian.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[326/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_gfnff.f90.o -c ../test/unit/test_gfnff.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_gfnff.f90:258:20:
  258 |    logical  :: exist
      |                    1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:255:38:
  255 |    character(len=:),allocatable :: fnv
      |                                      1
Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:256:19:
  256 |    integer  :: ipar
      |                   1
Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:173:20:
  173 |    logical  :: exist
      |                    1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:170:38:
  170 |    character(len=:),allocatable :: fnv
      |                                      1
Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:171:19:
  171 |    integer  :: ipar
      |                   1
Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:91:20:
   91 |    logical  :: exist
      |                    1
Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:88:38:
   88 |    character(len=:),allocatable :: fnv
      |                                      1
Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90:89:19:
   89 |    integer  :: ipar
      |                   1
Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable]
../test/unit/test_gfnff.f90: In function ‘__test_gfnff_MOD_test_gfnff_scaleup’:
../test/unit/test_gfnff.f90:507:56: warning: ‘len.88’ may be used uninitialized [-Wmaybe-uninitialized]
  507 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
../test/unit/test_gfnff.f90:507:56: note: ‘len.88’ declared here
  507 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
../test/unit/test_gfnff.f90: In function ‘__test_gfnff_MOD_test_gfnff_mindless_solvation’:
../test/unit/test_gfnff.f90:433:56: warning: ‘len.129’ may be used uninitialized [-Wmaybe-uninitialized]
  433 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
../test/unit/test_gfnff.f90:433:56: note: ‘len.129’ declared here
  433 |          & alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
      |                                                        ^
[327/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_latticepoint.f90.o -c ../test/unit/test_latticepoint.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[328/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_molecule.f90.o -c ../test/unit/test_molecule.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[329/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_pbc_tools.f90.o -c ../test/unit/test_pbc_tools.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[330/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_iff.f90.o -c ../test/unit/test_iff.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[331/343] gcc  -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/i686-redhat-linux/14 -L/usr/lib/gcc/i686-redhat-linux/14/../../.. -L/usr/lib -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -Wl,--start-group libxtb.a -lflexiblas -fopenmp -pthread /usr/lib/libmctc-lib.so -lflexiblas -fopenmp -lgfortran -lm -Wl,--end-group
../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch]
  139 |      call raise('E',"Parsing HOSTNAME failed!",1)
      |                                                 ^
../src/mctc/error.f90:18:16: note: type mismatch in parameter 3
   18 | subroutine raise(mode,message)
      |                ^
../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here
../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used
[332/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_symmetry.f90.o -c ../test/unit/test_symmetry.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_symmetry.f90: In function ‘__test_symmetry_MOD_test_symmetry_c20’:
../test/unit/test_symmetry.f90:220:18: warning: ‘xyz.offset’ is used uninitialized [-Wuninitialized]
  220 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:151:37: note: ‘xyz’ declared here
  151 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:220:18: warning: ‘xyz.dim[0].lbound’ is used uninitialized [-Wuninitialized]
  220 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:151:37: note: ‘xyz’ declared here
  151 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:220:18: warning: ‘xyz.dim[0].ubound’ is used uninitialized [-Wuninitialized]
  220 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:151:37: note: ‘xyz’ declared here
  151 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:220:18: warning: ‘xyz.dim[1].lbound’ is used uninitialized [-Wuninitialized]
  220 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:151:37: note: ‘xyz’ declared here
  151 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:220:18: warning: ‘xyz.dim[1].ubound’ is used uninitialized [-Wuninitialized]
  220 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:151:37: note: ‘xyz’ declared here
  151 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90: In function ‘__test_symmetry_MOD_test_symmetry_pcl3’:
../test/unit/test_symmetry.f90:129:18: warning: ‘xyz.offset’ is used uninitialized [-Wuninitialized]
  129 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:117:37: note: ‘xyz’ declared here
  117 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:129:18: warning: ‘xyz.dim[0].lbound’ is used uninitialized [-Wuninitialized]
  129 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:117:37: note: ‘xyz’ declared here
  117 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:129:18: warning: ‘xyz.dim[0].ubound’ is used uninitialized [-Wuninitialized]
  129 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:117:37: note: ‘xyz’ declared here
  117 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:129:18: warning: ‘xyz.dim[1].lbound’ is used uninitialized [-Wuninitialized]
  129 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:117:37: note: ‘xyz’ declared here
  117 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:129:18: warning: ‘xyz.dim[1].ubound’ is used uninitialized [-Wuninitialized]
  129 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:117:37: note: ‘xyz’ declared here
  117 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90: In function ‘__test_symmetry_MOD_test_symmetry_li8’:
../test/unit/test_symmetry.f90:97:18: warning: ‘xyz.offset’ is used uninitialized [-Wuninitialized]
   97 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:81:37: note: ‘xyz’ declared here
   81 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:97:18: warning: ‘xyz.dim[0].lbound’ is used uninitialized [-Wuninitialized]
   97 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:81:37: note: ‘xyz’ declared here
   81 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:97:18: warning: ‘xyz.dim[0].ubound’ is used uninitialized [-Wuninitialized]
   97 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:81:37: note: ‘xyz’ declared here
   81 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:97:18: warning: ‘xyz.dim[1].lbound’ is used uninitialized [-Wuninitialized]
   97 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:81:37: note: ‘xyz’ declared here
   81 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:97:18: warning: ‘xyz.dim[1].ubound’ is used uninitialized [-Wuninitialized]
   97 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:81:37: note: ‘xyz’ declared here
   81 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90: In function ‘__test_symmetry_MOD_test_symmetry_water’:
../test/unit/test_symmetry.f90:61:18: warning: ‘xyz.offset’ is used uninitialized [-Wuninitialized]
   61 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:50:37: note: ‘xyz’ declared here
   50 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:61:18: warning: ‘xyz.dim[0].lbound’ is used uninitialized [-Wuninitialized]
   61 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:50:37: note: ‘xyz’ declared here
   50 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:61:18: warning: ‘xyz.dim[0].ubound’ is used uninitialized [-Wuninitialized]
   61 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:50:37: note: ‘xyz’ declared here
   50 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:61:18: warning: ‘xyz.dim[1].lbound’ is used uninitialized [-Wuninitialized]
   61 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:50:37: note: ‘xyz’ declared here
   50 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
../test/unit/test_symmetry.f90:61:18: warning: ‘xyz.dim[1].ubound’ is used uninitialized [-Wuninitialized]
   61 |       & ],[3,nat])
      |                  ^
../test/unit/test_symmetry.f90:50:37: note: ‘xyz’ declared here
   50 |    real(wp), allocatable :: xyz(:, :)
      |                                     ^
[333/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_repulsion.f90.o -c ../test/unit/test_repulsion.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_repulsion.f90:218:18:
  218 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
../test/unit/test_repulsion.f90:86:18:
   86 |    logical :: fail
      |                  1
Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable]
[334/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_oniom.f90.o -c ../test/unit/test_oniom.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_oniom.f90:282:38:
  282 |    integer,allocatable  :: idx_orig(:)
      |                                      1
Warning: Unused variable ‘idx_orig’ declared at (1) [-Wunused-variable]
../test/unit/test_oniom.f90:275:37:
  275 |    type(TMolecule)  :: mol, inner_mol
      |                                     1
Warning: Unused variable ‘inner_mol’ declared at (1) [-Wunused-variable]
../test/unit/test_oniom.f90:281:40:
  281 |    real(wp),allocatable :: jacobian(:,:)
      |                                        1
Warning: Unused variable ‘jacobian’ declared at (1) [-Wunused-variable]
[335/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_peeq.f90.o -c ../test/unit/test_peeq.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_peeq.f90:146:13:
  146 |    wfn%nel = idint(sum(mol%z)) - mol%chrg
      |             1
Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion]
../test/unit/test_peeq.f90:110:25:
  110 |    logical  :: okbas,diff
      |                         1
Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable]
[336/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_thermo.f90.o -c ../test/unit/test_thermo.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_thermo.f90:242:19:
  242 |    real(wp) :: etot, htot, gtot
      |                   1
Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable]
../test/unit/test_thermo.f90:71:38:
   71 |    real(wp) :: eval3(3), coord3(3,nat)
      |                                      1
Warning: Unused variable ‘coord3’ declared at (1) [-Wunused-variable]
../test/unit/test_thermo.f90:71:23:
   71 |    real(wp) :: eval3(3), coord3(3,nat)
      |                       1
Warning: Unused variable ‘eval3’ declared at (1) [-Wunused-variable]
[337/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_wsc.f90.o -c ../test/unit/test_wsc.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[338/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_tblite.f90.o -c ../test/unit/test_tblite.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
../test/unit/test_tblite.f90:238:35:
  238 | subroutine test_gfn1_mindless_basic(error)
      |                                   ^
Warning: ‘test_gfn1_mindless_basic’ defined but not used [-Wunused-function]
[339/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/test_vertical.f90.o -c ../test/unit/test_vertical.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[340/343] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.6.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/gcc-14.0.1 -I/usr/include/test-drive/GNU-14.0.1 -I/usr/lib/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -pthread -fopenmp -Jtest/unit/tester.p -o test/unit/tester.p/main.f90.o -c ../test/unit/main.f90
f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/gcc-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.0.1’ [-Wmissing-include-dirs]
f951: Warning: -D_FORTIFY_SOURCE not defined
f951: Warning: -D_GLIBCXX_ASSERTIONS not defined
[341/343] gfortran  -o libxtb.so.6.6.1 libxtb.so.6.6.1.p/src_api_calculator.f90.o libxtb.so.6.6.1.p/src_api_environment.f90.o libxtb.so.6.6.1.p/src_api_molecule.f90.o libxtb.so.6.6.1.p/src_api_interface.f90.o libxtb.so.6.6.1.p/src_api_results.f90.o libxtb.so.6.6.1.p/src_api_utils.f90.o libxtb.so.6.6.1.p/src_api_version.f90.o libxtb.so.6.6.1.p/src_coulomb_ewald.f90.o libxtb.so.6.6.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.6.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.6.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.6.1.p/src_disp_dftd3.f.o libxtb.so.6.6.1.p/src_disp_dftd3.f90.o libxtb.so.6.6.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.6.1.p/src_disp_dftd4.F90.o libxtb.so.6.6.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.6.1.p/src_disp_encharges.f90.o libxtb.so.6.6.1.p/src_disp_ncoord.f90.o libxtb.so.6.6.1.p/src_docking_search_nci.f90.o libxtb.so.6.6.1.p/src_docking_param.f90.o libxtb.so.6.6.1.p/src_docking_set_module.f90.o libxtb.so.6.6.1.p/src_extern_driver.f90.o libxtb.so.6.6.1.p/src_extern_mopac.f90.o libxtb.so.6.6.1.p/src_extern_orca.f90.o libxtb.so.6.6.1.p/src_extern_turbomole.f90.o libxtb.so.6.6.1.p/src_freq_io.f90.o libxtb.so.6.6.1.p/src_freq_project.f90.o libxtb.so.6.6.1.p/src_freq_utils.f90.o libxtb.so.6.6.1.p/src_gfnff_calculator.f90.o libxtb.so.6.6.1.p/src_gfnff_data.f90.o libxtb.so.6.6.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.6.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.6.1.p/src_gfnff_generator.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.6.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.6.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.6.1.p/src_gfnff_math.f.o libxtb.so.6.6.1.p/src_gfnff_mrec.f90.o libxtb.so.6.6.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.6.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.6.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.6.1.p/src_gfnff_topology.f90.o libxtb.so.6.6.1.p/src_io_reader_genformat.f90.o libxtb.so.6.6.1.p/src_io_reader_orca.f90.o libxtb.so.6.6.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.6.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.6.1.p/src_io_writer_orca.f90.o libxtb.so.6.6.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.6.1.p/src_io_reader.f90.o libxtb.so.6.6.1.p/src_io_writer.f90.o libxtb.so.6.6.1.p/src_iff_calculator.f90.o libxtb.so.6.6.1.p/src_iff_data.f90.o libxtb.so.6.6.1.p/src_iff_iff_energy.f90.o libxtb.so.6.6.1.p/src_iff_iff_ini.f90.o libxtb.so.6.6.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.6.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.6.1.p/src_main_defaults.f90.o libxtb.so.6.6.1.p/src_main_geometry.f90.o libxtb.so.6.6.1.p/src_main_json.f90.o libxtb.so.6.6.1.p/src_main_property.F90.o libxtb.so.6.6.1.p/src_main_setup.f90.o libxtb.so.6.6.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.6.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.6.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.6.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.6.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.6.1.p/src_mctc_accuracy.f90.o libxtb.so.6.6.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.6.1.p/src_mctc_chartools.f90.o libxtb.so.6.6.1.p/src_mctc_convert.f90.o libxtb.so.6.6.1.p/src_mctc_filetypes.f90.o libxtb.so.6.6.1.p/src_mctc_io.f90.o libxtb.so.6.6.1.p/src_mctc_math.f90.o libxtb.so.6.6.1.p/src_mctc_namegen.f90.o libxtb.so.6.6.1.p/src_mctc_resize.f90.o libxtb.so.6.6.1.p/src_mctc_runtypes.f90.o libxtb.so.6.6.1.p/src_mctc_search.f90.o libxtb.so.6.6.1.p/src_mctc_sort.f90.o libxtb.so.6.6.1.p/src_mctc_symbols.f90.o libxtb.so.6.6.1.p/src_mctc_systools.F90.o libxtb.so.6.6.1.p/src_mctc_thresholds.f90.o libxtb.so.6.6.1.p/src_mctc_version.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.6.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.6.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.6.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.6.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.6.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.6.1.p/src_mctc_param_pse.f90.o libxtb.so.6.6.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.6.1.p/src_mctc_linalg.f90.o libxtb.so.6.6.1.p/src_mctc_lapack.f90.o libxtb.so.6.6.1.p/src_mctc_blas.f90.o libxtb.so.6.6.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.6.1.p/src_mctc_error.f90.o libxtb.so.6.6.1.p/src_mctc_signal.c.o libxtb.so.6.6.1.p/src_param_atomicmass.f90.o libxtb.so.6.6.1.p/src_param_atomicrad.f90.o libxtb.so.6.6.1.p/src_param_covalentradd3.f90.o libxtb.so.6.6.1.p/src_param_paulingen.f90.o libxtb.so.6.6.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.6.1.p/src_param_vdwradd3.f90.o libxtb.so.6.6.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.6.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.6.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.6.1.p/src_solv_born.f90.o libxtb.so.6.6.1.p/src_solv_cm5.f90.o libxtb.so.6.6.1.p/src_solv_cosmo.f90.o libxtb.so.6.6.1.p/src_solv_gbsa.f90.o libxtb.so.6.6.1.p/src_solv_input.F90.o libxtb.so.6.6.1.p/src_solv_kernel.f90.o libxtb.so.6.6.1.p/src_solv_lebedev.f90.o libxtb.so.6.6.1.p/src_solv_model.f90.o libxtb.so.6.6.1.p/src_solv_sasa.f90.o libxtb.so.6.6.1.p/src_solv_state.f90.o libxtb.so.6.6.1.p/src_tblite_calculator.F90.o libxtb.so.6.6.1.p/src_tblite_restart.F90.o libxtb.so.6.6.1.p/src_type_anc.f90.o libxtb.so.6.6.1.p/src_type_atomlist.f90.o libxtb.so.6.6.1.p/src_type_basisset.f90.o libxtb.so.6.6.1.p/src_type_buffer.f90.o libxtb.so.6.6.1.p/src_type_calculator.f90.o libxtb.so.6.6.1.p/src_type_coulomb.f90.o libxtb.so.6.6.1.p/src_type_data.f90.o libxtb.so.6.6.1.p/src_type_dispersion_model.f90.o libxtb.so.6.6.1.p/src_type_environment.f90.o libxtb.so.6.6.1.p/src_type_fragments.f90.o libxtb.so.6.6.1.p/src_type_identitymap.f90.o libxtb.so.6.6.1.p/src_type_iohandler.f90.o libxtb.so.6.6.1.p/src_type_molecule.f90.o libxtb.so.6.6.1.p/src_type_neighbourlist.f90.o libxtb.so.6.6.1.p/src_type_latticepoint.f90.o libxtb.so.6.6.1.p/src_type_options.f90.o libxtb.so.6.6.1.p/src_type_param.f90.o libxtb.so.6.6.1.p/src_type_pcem.f90.o libxtb.so.6.6.1.p/src_type_reader.F90.o libxtb.so.6.6.1.p/src_type_restart.F90.o libxtb.so.6.6.1.p/src_type_setvar.f90.o libxtb.so.6.6.1.p/src_type_solvation.f90.o libxtb.so.6.6.1.p/src_type_timer.f90.o libxtb.so.6.6.1.p/src_type_topology.f90.o libxtb.so.6.6.1.p/src_type_wavefunction.f90.o libxtb.so.6.6.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.6.1.p/src_type_wsc.f90.o libxtb.so.6.6.1.p/src_type_vendordata.f90.o libxtb.so.6.6.1.p/src_xtb_basisset.f90.o libxtb.so.6.6.1.p/src_xtb_calculator.f90.o libxtb.so.6.6.1.p/src_xtb_coulomb.f90.o libxtb.so.6.6.1.p/src_xtb_data.f90.o libxtb.so.6.6.1.p/src_xtb_dispersion.f90.o libxtb.so.6.6.1.p/src_xtb_eeq.f90.o libxtb.so.6.6.1.p/src_xtb_gfn0.f90.o libxtb.so.6.6.1.p/src_xtb_gfn1.f90.o libxtb.so.6.6.1.p/src_xtb_gfn2.f90.o libxtb.so.6.6.1.p/src_xtb_halogen.f90.o libxtb.so.6.6.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.6.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.6.1.p/src_xtb_multipole.f90.o libxtb.so.6.6.1.p/src_xtb_repulsion.F90.o libxtb.so.6.6.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.6.1.p/src_aespot.f90.o libxtb.so.6.6.1.p/src_anharmlib.f90.o libxtb.so.6.6.1.p/src_aoparam.f90.o libxtb.so.6.6.1.p/src_approxrab.f90.o libxtb.so.6.6.1.p/src_axis_trafo.f90.o libxtb.so.6.6.1.p/src_basic_geo.f90.o libxtb.so.6.6.1.p/src_bfgs.f90.o libxtb.so.6.6.1.p/src_bias_path.f90.o libxtb.so.6.6.1.p/src_blowsy.f90.o libxtb.so.6.6.1.p/src_broyden.f90.o libxtb.so.6.6.1.p/src_charge_model.f90.o libxtb.so.6.6.1.p/src_coffee.f90.o libxtb.so.6.6.1.p/src_constrain_param.f90.o libxtb.so.6.6.1.p/src_constrain_pot.f90.o libxtb.so.6.6.1.p/src_constr.f90.o libxtb.so.6.6.1.p/src_cqpath.f90.o libxtb.so.6.6.1.p/src_cube.f90.o libxtb.so.6.6.1.p/src_david2.f90.o libxtb.so.6.6.1.p/src_david.f.o libxtb.so.6.6.1.p/src_define.f90.o libxtb.so.6.6.1.p/src_detrotra.f90.o libxtb.so.6.6.1.p/src_dipole.f90.o libxtb.so.6.6.1.p/src_drsp.f.o libxtb.so.6.6.1.p/src_dtrafo.f90.o libxtb.so.6.6.1.p/src_dynamic.f90.o libxtb.so.6.6.1.p/src_eeq_model.f90.o libxtb.so.6.6.1.p/src_elem.f90.o libxtb.so.6.6.1.p/src_embedding.f90.o libxtb.so.6.6.1.p/src_enso_printout.f90.o libxtb.so.6.6.1.p/src_eqrot.f90.o libxtb.so.6.6.1.p/src_esp.f.o libxtb.so.6.6.1.p/src_expire.f90.o libxtb.so.6.6.1.p/src_features.F90.o libxtb.so.6.6.1.p/src_filetools.F90.o libxtb.so.6.6.1.p/src_fixparam.f90.o libxtb.so.6.6.1.p/src_foden.f90.o libxtb.so.6.6.1.p/src_fragment.f90.o libxtb.so.6.6.1.p/src_generate_wsc.f90.o libxtb.so.6.6.1.p/src_geoopt_driver.f90.o libxtb.so.6.6.1.p/src_geosum.f90.o libxtb.so.6.6.1.p/src_getkopt.f90.o libxtb.so.6.6.1.p/src_getname.f90.o libxtb.so.6.6.1.p/src_getsymnum.f90.o libxtb.so.6.6.1.p/src_gfn0param.f90.o libxtb.so.6.6.1.p/src_gfn_paramset.f90.o libxtb.so.6.6.1.p/src_gfn_prparam.f90.o libxtb.so.6.6.1.p/src_grad_core.f90.o libxtb.so.6.6.1.p/src_header.f90.o libxtb.so.6.6.1.p/src_hessian.F90.o libxtb.so.6.6.1.p/src_hlex.f90.o libxtb.so.6.6.1.p/src_ifind.f90.o libxtb.so.6.6.1.p/src_iniq.f90.o libxtb.so.6.6.1.p/src_intgrad.f90.o libxtb.so.6.6.1.p/src_intmodes.f90.o libxtb.so.6.6.1.p/src_intpack.f90.o libxtb.so.6.6.1.p/src_lidep.f90.o libxtb.so.6.6.1.p/src_lindh.f90.o libxtb.so.6.6.1.p/src_lin.f90.o libxtb.so.6.6.1.p/src_lin_mod.f90.o libxtb.so.6.6.1.p/src_local.f90.o libxtb.so.6.6.1.p/src_locmode.f90.o libxtb.so.6.6.1.p/src_lopt.f90.o libxtb.so.6.6.1.p/src_ls_rmsd.f90.o libxtb.so.6.6.1.p/src_makel.f90.o libxtb.so.6.6.1.p/src_matinv.f90.o libxtb.so.6.6.1.p/src_mdoptim.f90.o libxtb.so.6.6.1.p/src_metadynamic.f90.o libxtb.so.6.6.1.p/src_modef.f90.o libxtb.so.6.6.1.p/src_model_hessian.f90.o libxtb.so.6.6.1.p/src_neighbor.f90.o libxtb.so.6.6.1.p/src_onetri.f90.o libxtb.so.6.6.1.p/src_oniom.f90.o libxtb.so.6.6.1.p/src_optimizer.f90.o libxtb.so.6.6.1.p/src_pbc.f90.o libxtb.so.6.6.1.p/src_pbc_tools.f90.o libxtb.so.6.6.1.p/src_peeq_module.f90.o libxtb.so.6.6.1.p/src_pocketscan.f90.o libxtb.so.6.6.1.p/src_pqn.f90.o libxtb.so.6.6.1.p/src_printmold.f90.o libxtb.so.6.6.1.p/src_printout.f90.o libxtb.so.6.6.1.p/src_prmat.f90.o libxtb.so.6.6.1.p/src_pseudodiag.f90.o libxtb.so.6.6.1.p/src_qpot.f90.o libxtb.so.6.6.1.p/src_qsort.f90.o libxtb.so.6.6.1.p/src_rdcoord2.f90.o libxtb.so.6.6.1.p/src_read_gfn_param.f90.o libxtb.so.6.6.1.p/src_readin.f90.o libxtb.so.6.6.1.p/src_readl2.f90.o libxtb.so.6.6.1.p/src_readl.f90.o libxtb.so.6.6.1.p/src_relaxation_engine.f90.o libxtb.so.6.6.1.p/src_restart.f90.o libxtb.so.6.6.1.p/src_rmrottr.f90.o libxtb.so.6.6.1.p/src_rmsd.f90.o libxtb.so.6.6.1.p/src_scan_driver.f90.o libxtb.so.6.6.1.p/src_scanparam.f90.o libxtb.so.6.6.1.p/src_scc_core.f90.o libxtb.so.6.6.1.p/src_scf_module.F90.o libxtb.so.6.6.1.p/src_screening.f90.o libxtb.so.6.6.1.p/src_set_module.f90.o libxtb.so.6.6.1.p/src_setparam.f90.o libxtb.so.6.6.1.p/src_shake_module.f90.o libxtb.so.6.6.1.p/src_shiftlp.f90.o libxtb.so.6.6.1.p/src_single.f90.o libxtb.so.6.6.1.p/src_slater.f90.o libxtb.so.6.6.1.p/src_sphereparam.f90.o libxtb.so.6.6.1.p/src_spline2.f90.o libxtb.so.6.6.1.p/src_spline3.f90.o libxtb.so.6.6.1.p/src_splitparam.f90.o libxtb.so.6.6.1.p/src_stm.f.o libxtb.so.6.6.1.p/src_surfac.f.o libxtb.so.6.6.1.p/src_thermo.f90.o libxtb.so.6.6.1.p/src_timing.f90.o libxtb.so.6.6.1.p/src_topology.f90.o libxtb.so.6.6.1.p/src_vertical.f90.o libxtb.so.6.6.1.p/src_wrbas.f90.o libxtb.so.6.6.1.p/src_wrgbw.f90.o libxtb.so.6.6.1.p/src_wrmodef.f90.o libxtb.so.6.6.1.p/src_wrmo.f90.o libxtb.so.6.6.1.p/src_xhelp.f90.o libxtb.so.6.6.1.p/src_zmatpr.f90.o libxtb.so.6.6.1.p/symmetry_symmetry.f90.o libxtb.so.6.6.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/i686-redhat-linux/14 -L/usr/lib/gcc/i686-redhat-linux/14/../../.. -L/usr/lib -L/lib -I/usr/lib/gfortran/modules -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,--start-group -Wl,-soname,libxtb.so.6 -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -lflexiblas -fopenmp -pthread /usr/lib/libmctc-lib.so -lgfortran -lm -Wl,--end-group
../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch]
  139 |      call raise('E',"Parsing HOSTNAME failed!",1)
      |                                                 ^
../src/mctc/error.f90:18:16: note: type mismatch in parameter 3
   18 | subroutine raise(mode,message)
      |                ^
../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here
../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used
[342/343] gfortran  -o xtb xtb.p/src_prog_argparser.f90.o xtb.p/src_prog_dock.f90.o xtb.p/src_prog_info.f90.o xtb.p/src_prog_irmod.f90.o xtb.p/src_prog_main.F90.o xtb.p/src_prog_primary.f90.o xtb.p/src_prog_submodules.f90.o xtb.p/src_prog_thermo.f90.o xtb.p/src_prog_topology.f90.o -L/usr/lib/gcc/i686-redhat-linux/14 -L/usr/lib/gcc/i686-redhat-linux/14/../../.. -L/usr/lib -L/lib -I/usr/lib/gfortran/modules -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -Wl,--start-group libxtb.a -lflexiblas -fopenmp -pthread /usr/lib/libmctc-lib.so -lflexiblas -fopenmp -lgfortran -lm -Wl,--end-group
../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch]
  139 |      call raise('E',"Parsing HOSTNAME failed!",1)
      |                                                 ^
../src/mctc/error.f90:18:16: note: type mismatch in parameter 3
   18 | subroutine raise(mode,message)
      |                ^
../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here
../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used
[343/343] gfortran  -o test/unit/tester test/unit/tester.p/main.f90.o test/unit/tester.p/molstock.f90.o test/unit/tester.p/test_atomlist.f90.o test/unit/tester.p/test_coordinationnumber.f90.o test/unit/tester.p/test_coulomb.f90.o test/unit/tester.p/test_dftd3.f90.o test/unit/tester.p/test_dftd4.f90.o test/unit/tester.p/test_docking.f90.o test/unit/tester.p/test_eeq.f90.o test/unit/tester.p/test_gfn0.f90.o test/unit/tester.p/test_gfn1.f90.o test/unit/tester.p/test_gfn2.f90.o test/unit/tester.p/test_gfnff.f90.o test/unit/tester.p/test_hessian.f90.o test/unit/tester.p/test_iff.f90.o test/unit/tester.p/test_latticepoint.f90.o test/unit/tester.p/test_molecule.f90.o test/unit/tester.p/test_oniom.f90.o test/unit/tester.p/test_pbc_tools.f90.o test/unit/tester.p/test_peeq.f90.o test/unit/tester.p/test_repulsion.f90.o test/unit/tester.p/test_symmetry.f90.o test/unit/tester.p/test_tblite.f90.o test/unit/tester.p/test_thermo.f90.o test/unit/tester.p/test_vertical.f90.o test/unit/tester.p/test_wsc.f90.o -L/usr/lib/gcc/i686-redhat-linux/14 -L/usr/lib/gcc/i686-redhat-linux/14/../../.. -L/usr/lib -L/lib -I/usr/lib/gfortran/modules -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fPIC -Wl,--start-group libxtb.a -lflexiblas -fopenmp -pthread /usr/lib/libmctc-lib.so /usr/lib/libtest-drive.so -lflexiblas -fopenmp -lgfortran -lm -Wl,--end-group
../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch]
  139 |      call raise('E',"Parsing HOSTNAME failed!",1)
      |                                                 ^
../src/mctc/error.f90:18:16: note: type mismatch in parameter 3
   18 | subroutine raise(mode,message)
      |                ^
../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here
../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used
INFO: autodetecting backend as ninja
INFO: calculating backend command to run: /usr/bin/ninja -C /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build -j 6 -v
+ RPM_EC=0
++ jobs -p
+ exit 0
Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.GKfvRp
+ umask 022
+ cd /builddir/build/BUILD
+ '[' /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386 '!=' / ']'
+ rm -rf /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386
++ dirname /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386
+ mkdir -p /builddir/build/BUILDROOT
+ mkdir /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ cd xtb-6.6.1
+ DESTDIR=/builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386
+ /usr/bin/meson install -C redhat-linux-build --no-rebuild
Installing libxtb.so.6.6.1 to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/lib
Installing libxtb.a to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/lib
Installing xtb to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/bin
Installing /builddir/build/BUILD/xtb-6.6.1/include/xtb.h to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/include
Installing /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/xtb.1 to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/man/man1
Installing /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/xcontrol.7 to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/man/man7
Installing /builddir/build/BUILD/xtb-6.6.1/param_gfn0-xtb.txt to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/param_gfn2-xtb.txt to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/param_gfn1-xtb.txt to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/param_gfn1-si-xtb.txt to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/param_ipea-xtb.txt to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/.param_gfnff.xtb to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/assets/config_env.bash to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/assets/config_env.csh to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/xtb
Installing /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/assets/xtb.pc to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/lib/pkgconfig
Installing /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/assets/xtb.tcl to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/modules/modulefiles/xtb
Installing symlink pointing to libxtb.so.6.6.1 to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/lib/libxtb.so.6
Installing symlink pointing to libxtb.so.6 to /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/lib/libxtb.so
+ rm /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/lib/libxtb.a
+ rm -rf /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/usr/share/modules
+ mkdir -p /builddir/build/BUILDROOT/xtb-6.6.1-3.fc40.i386/etc/profile.d
+ cat
+ cat
+ /usr/bin/find-debuginfo -j6 --strict-build-id -m -i --build-id-seed 6.6.1-3.fc40 --unique-debug-suffix -6.6.1-3.fc40.i386 --unique-debug-src-base xtb-6.6.1-3.fc40.i386 --run-dwz --dwz-low-mem-die-limit 10000000 --dwz-max-die-limit 50000000 -S debugsourcefiles.list /builddir/build/BUILD/xtb-6.6.1
find-debuginfo: starting
Extracting debug info from 2 files
DWARF-compressing 2 files
sepdebugcrcfix: Updated 2 CRC32s, 0 CRC32s did match.
Creating .debug symlinks for symlinks to ELF files
Copying sources found by 'debugedit -l' to /usr/src/debug/xtb-6.6.1-3.fc40.i386
cpio: redhat-linux-build/param_alpb_acetone.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_acetonitrile.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_aniline.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_benzaldehyde.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_benzene.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_ch2cl2.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_chcl3.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_cs2.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_dioxane.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_dmf.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_dmso.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_ethanol.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_ether.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_ethylacetate.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_furane.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_hexadecane.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_hexane.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_methanol.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_nitromethane.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_octanol.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_phenol.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_thf.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_toluene.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_water.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_alpb_woctanol.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_cosmo.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_cosmo_inf.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_acetone.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_acetonitrile.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_benzene.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_ch2cl2.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_chcl3.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_cs2.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_dmf.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_dmso.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_ether.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_h2o.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_methanol.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_nhexan.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_thf.fh: Cannot stat: No such file or directory
cpio: redhat-linux-build/param_gbsa_toluene.fh: Cannot stat: No such file or directory
12135 blocks
find-debuginfo: done
+ /usr/lib/rpm/check-buildroot
+ /usr/lib/rpm/redhat/brp-ldconfig
+ /usr/lib/rpm/brp-compress
+ /usr/lib/rpm/redhat/brp-strip-lto /usr/bin/strip
+ /usr/lib/rpm/brp-strip-static-archive /usr/bin/strip
+ /usr/lib/rpm/check-rpaths
+ /usr/lib/rpm/redhat/brp-mangle-shebangs
mangling shebang in /usr/share/xtb/config_env.bash from /bin/bash to #!/usr/bin/bash
mangling shebang in /usr/share/xtb/config_env.csh from /bin/csh to #!/usr/bin/csh
+ /usr/lib/rpm/brp-remove-la-files
+ env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j6
+ /usr/lib/rpm/redhat/brp-python-hardlink
Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.osMAnY
+ umask 022
+ cd /builddir/build/BUILD
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib/gfortran/modules '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ cd xtb-6.6.1
++ hostname
+ export HOSTNAME=972ccb1389254aaeb46c28200ec8984f
+ HOSTNAME=972ccb1389254aaeb46c28200ec8984f
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ /usr/bin/meson test -C redhat-linux-build --num-processes 6 --print-errorlogs --timeout-multiplier=10
ninja: Entering directory `/builddir/build/BUILD/xtb-6.6.1/redhat-linux-build'
ninja: no work to do.
 1/30 xtb:unit / atomlist           OK               0.03s
 2/30 xtb / C API                   OK               0.18s
 3/30 xtb:unit / coordinationnumber OK               0.43s
 4/30 xtb:unit / eeq                OK               0.44s
 5/30 xtb:unit / docking            OK               1.19s
 6/30 xtb:unit / coulomb            OK               2.89s
 7/30 xtb:unit / gfn0               FAIL             2.86s   killed by signal 11 SIGSEGV
>>> MALLOC_PERTURB_=30 LD_LIBRARY_PATH=/builddir/build/BUILD/xtb-6.6.1/redhat-linux-build XTBPATH=/builddir/build/BUILD/xtb-6.6.1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 PYTHONPATH=/builddir/build/BUILD/xtb-6.6.1/python ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/test/unit/tester gfn0
――――――――――――――――――――――――――――――――――――― ✀  ―――――――――――――――――――――――――――――――――――――
Listing only the last 100 lines from a long log.
         ::.................................................::
         :: H0 energy                -20.214626374575 Eh    ::
         :: repulsion energy           0.143825823088 Eh    ::
         :: electrostat energy        -0.162143415068 Eh    ::
         :: -> Gsolv                   0.000000000000 Eh    ::
         ::    -> Gsasa                0.000000000000 Eh    ::
         ::    -> Gshift               0.000000000000 Eh    ::
         :: dispersion energy         -0.004751289262 Eh    ::
         :: short-range corr.         -0.020379391046 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                  68          :
          :  # atomic orbitals                  65          :
          :  # shells                           35          :
          :  # electrons                        47          :
          :  electronic temp.          300.0000000     K    :
          :  accuracy                    1.0000000          :
          :  -> integral cutoff          0.2500000E+02      :
          :  -> integral neglect         0.1000000E-07      :
          ...................................................
  Checking positiv definite overlap ...  done.
         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.9711579             -26.4266
       ...           ...                  ...                  ...
        18        2.0000           -0.4432118             -12.0604
        19        2.0000           -0.4406864             -11.9917
        20        2.0000           -0.4387882             -11.9400
        21        2.0000           -0.4262774             -11.5996
        22        2.0000           -0.3984741             -10.8430
        23        2.0000           -0.3745048             -10.1908
        24        0.9987           -0.3004287              -8.1751 (HOMO)
        25        0.0013           -0.2878160              -7.8319 (LUMO)
        26                         -0.2626493              -7.1471
        27                         -0.2192489              -5.9661
        28                         -0.1899559              -5.1690
        29                         -0.1789823              -4.8704
       ...                                ...                  ...
        65                          1.0006086              27.2279
      -------------------------------------------------------------
                  HL-Gap            0.0126127 Eh            0.3432 eV
             Fermi-level            0.0000000 Eh            0.0000 eV
 EHT (total)                   0 d,  0 h,  0 min,  0.029 sec
 EHT setup                      ...        0 min,  0.000 sec (  0.612%)
 Coordination number            ...        0 min,  0.000 sec (  0.308%)
 EEQ model density              ...        0 min,  0.000 sec (  0.667%)
 D4 Dispersion                  ...        0 min,  0.000 sec (  1.669%)
 Integral evaluation            ...        0 min,  0.006 sec ( 22.045%)
 Cholesky factorization         ...        0 min,  0.000 sec (  0.432%)
 Zeroth order Hamiltonian       ...        0 min,  0.002 sec (  8.608%)
 Gradient calculation           ...        0 min,  0.018 sec ( 62.992%)
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy             -25.051348388657 Eh    ::
         :: gradient norm              0.062690213659 Eh/a0 ::
         :: HOMO-LUMO gap              0.343208616378 eV    ::
         ::.................................................::
         :: H0 energy                -25.047491519186 Eh    ::
         :: repulsion energy           0.214507361536 Eh    ::
         :: electrostat energy        -0.174277993561 Eh    ::
         :: -> Gsolv                   0.000000000000 Eh    ::
         ::    -> Gsasa                0.000000000000 Eh    ::
         ::    -> Gshift               0.000000000000 Eh    ::
         :: dispersion energy         -0.007322113089 Eh    ::
         :: short-range corr.         -0.036764124357 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
stderr:
# Testing: gfn0
  Starting sp ... (1/5)
       ... sp [PASSED]
  Starting api ... (2/5)
       ... api [PASSED]
  Starting api-srb ... (3/5)
       ... api-srb [PASSED]
  Starting mindless-basic ... (4/5)
       ... mindless-basic [PASSED]
  Starting mindless-solvation ... (5/5)
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0  0xf76178a5 in ???
#1  0xf761696d in ???
#2  0xf7f6359f in ???
#3  0xf74af5c6 in ???
#4  0xffb9266f in ???
――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――
 8/30 xtb:unit / dftd3              OK               3.36s
 9/30 xtb:unit / hessian            OK               0.12s
10/30 xtb:unit / latticepoint       OK               0.06s
11/30 xtb:unit / molecule           OK               0.05s
12/30 xtb:unit / oniom              OK               0.19s
13/30 xtb:unit / pbc-tools          OK               0.03s
14/30 xtb:unit / iff                OK               0.69s
15/30 xtb:unit / peeq               OK               0.31s
16/30 xtb:unit / gfn1               FAIL             3.49s   killed by signal 11 SIGSEGV
>>> LD_LIBRARY_PATH=/builddir/build/BUILD/xtb-6.6.1/redhat-linux-build XTBPATH=/builddir/build/BUILD/xtb-6.6.1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 PYTHONPATH=/builddir/build/BUILD/xtb-6.6.1/python ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 MALLOC_PERTURB_=176 /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/test/unit/tester gfn1
――――――――――――――――――――――――――――――――――――― ✀  ―――――――――――――――――――――――――――――――――――――
Listing only the last 100 lines from a long log.
          :  restarted?                      false          :
          :  GBSA solvation                  false          :
          :  PC potential                    false          :
          :  electronic temp.          300.0000000     K    :
          :  accuracy                    1.0000000          :
          :  -> integral cutoff          0.2500000E+02      :
          :  -> integral neglect         0.1000000E-07      :
          :  -> SCF convergence          0.1000000E-05 Eh   :
          :  -> wf. convergence          0.2000000E-04 e    :
          :  Broyden damping             0.4000000          :
          ...................................................
 iter      E             dE          RMSdq      gap      omega  full diag
   1    -26.4552392 -0.264552E+02  0.831E+00    2.38       0.0  T
   2    -26.7876520 -0.332413E+00  0.516E+00    1.05       1.0  T
   3    -26.8180472 -0.303951E-01  0.245E+00    1.45       1.0  T
   4    -26.8318400 -0.137928E-01  0.517E-01    1.47       1.0  T
   5    -26.8337073 -0.186733E-02  0.904E-02    1.35       1.0  T
   6    -26.8337612 -0.538398E-04  0.359E-02    1.36       1.0  T
   7    -26.8337668 -0.562201E-05  0.126E-02    1.36       2.0  T
   8    -26.8337678 -0.995958E-06  0.343E-03    1.36       7.3  T
   9    -26.8337678 -0.629082E-07  0.146E-03    1.36      17.1  T
  10    -26.8337678 -0.420375E-08  0.183E-04    1.36     136.6  T
  11    -26.8337678 -0.332143E-10  0.673E-05    1.36     371.4  T
   *** convergence criteria satisfied after 11 iterations ***
         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.9009210             -24.5153
       ...           ...                  ...                  ...
        18        2.0000           -0.4634429             -12.6109
        19        2.0000           -0.4459816             -12.1358
        20        2.0000           -0.4220404             -11.4843
        21        2.0000           -0.4025060             -10.9527
        22        2.0000           -0.3825014             -10.4084
        23        2.0000           -0.3738529             -10.1731
        24        1.0000           -0.2985937              -8.1251 (HOMO)
        25                         -0.2484662              -6.7611 (LUMO)
        26                         -0.2399766              -6.5301
        27                         -0.1902832              -5.1779
        28                         -0.1470395              -4.0011
        29                         -0.1326835              -3.6105
       ...                                ...                  ...
        60                          0.8973489              24.4181
      -------------------------------------------------------------
                  HL-Gap            0.0501275 Eh            1.3640 eV
             Fermi-level           -0.3048766 Eh           -8.2961 eV
 SCC (total)                   0 d,  0 h,  0 min,  0.087 sec
 SCC setup                      ...        0 min,  0.000 sec (  0.326%)
 Dispersion                     ...        0 min,  0.000 sec (  0.150%)
 classical contributions        ...        0 min,  0.000 sec (  0.077%)
 integral evaluation            ...        0 min,  0.017 sec ( 19.954%)
 iterations                     ...        0 min,  0.034 sec ( 38.514%)
 molecular gradient             ...        0 min,  0.035 sec ( 39.714%)
 printout                       ...        0 min,  0.001 sec (  1.228%)
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy             -26.650774557477 Eh    ::
         :: gradient norm              0.043009212777 Eh/a0 ::
         :: HOMO-LUMO gap              1.364038200263 eV    ::
         ::.................................................::
         :: SCC energy               -26.833767835903 Eh    ::
         :: -> electrostatic           0.046853777947 Eh    ::
         :: repulsion energy           0.192719016052 Eh    ::
         :: dispersion energy         -0.009725737626 Eh    ::
         :: halogen bond corr.         0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
stderr:
# Testing: gfn1
  Starting scc ... (1/10)
       ... scc [PASSED]
  Starting api ... (2/10)
       ... api [PASSED]
  Starting gbsa ... (3/10)
       ... gbsa [PASSED]
  Starting pcem ... (4/10)
       ... pcem [PASSED]
  Starting xb ... (5/10)
       ... xb [PASSED]
  Starting pbc3d ... (6/10)
       ... pbc3d [PASSED]
  Starting mindless-basic ... (7/10)
       ... mindless-basic [PASSED]
  Starting mindless-solvation ... (8/10)
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0  0xf78178a5 in ???
#1  0xf781696d in ???
#2  0xf7fbf59f in ???
#3  0xf75db5c6 in ???
#4  0xff8d278f in ???
――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――
17/30 xtb:unit / tblite             OK               0.03s
18/30 xtb:unit / thermo             OK               0.03s
19/30 xtb:unit / vertical           OK               0.10s
20/30 xtb:unit / symmetry           OK               0.22s
21/30 xtb:unit / wsc                OK               0.04s
22/30 xtb / Argparser print version OK               0.05s
23/30 xtb / Argparser print help    OK               0.03s
24/30 xtb / Argparser print license OK               0.05s
25/30 xtb / Info                    OK               0.07s
26/30 xtb / Argparser no arguments  EXPECTEDFAIL     0.19s   exit status 1
27/30 xtb:unit / gfnff              FAIL             1.92s   killed by signal 11 SIGSEGV
>>> LD_LIBRARY_PATH=/builddir/build/BUILD/xtb-6.6.1/redhat-linux-build XTBPATH=/builddir/build/BUILD/xtb-6.6.1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 PYTHONPATH=/builddir/build/BUILD/xtb-6.6.1/python ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 MALLOC_PERTURB_=205 /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/test/unit/tester gfnff
――――――――――――――――――――――――――――――――――――― ✀  ―――――――――――――――――――――――――――――――――――――
Listing only the last 100 lines from a long log.
         ::.................................................::
         :: bond energy               -1.998809097201 Eh    ::
         :: angle energy               0.011124695733 Eh    ::
         :: torsion energy             0.002726332970 Eh    ::
         :: repulsion energy           0.098819565657 Eh    ::
         :: electrostat energy        -0.055033480800 Eh    ::
         :: dispersion energy         -0.013226495604 Eh    ::
         :: HB energy                 -0.003614136517 Eh    ::
         :: XB energy                  0.000000000000 Eh    ::
         :: bonded atm energy         -0.000357655477 Eh    ::
         :: external energy            0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
          ==================== Thresholds ====================
          CN  :   150.00000
          rep :   500.00000
          disp:  2500.00000
          HB1 :   250.00000
          HB2 :   450.00000
          Pauling EN used:
          Z : 1  EN :  2.20
          Z : 5  EN :  2.04
          Z : 7  EN :  3.04
          Z : 8  EN :  3.44
          Z : 9  EN :  3.98
          Z :11  EN :  0.93
          Z :13  EN :  1.61
          Z :17  EN :  3.16
          electric field strengths (au): 0.000
           ------------------------------------------------- 
          |           Force Field Initialization            |
           ------------------------------------------------- 
          distances ...
          ----------------------------------------
          generating topology and atomic info file ...
          pair mat ...
          computing topology distances matrix with Floyd-Warshall algo ...
          making topology EEQ charges ...
          #fragments for EEQ constrain: 1
          ----------------------------------------
          generating topology and atomic info file ...
          pair mat ...
          computing topology distances matrix with Floyd-Warshall algo ...
          making topology EEQ charges ...
          #fragments for EEQ constrain: 1
          rings ...
          # BATM   172
          # H in HB   5
          doing iterative Hueckel for 1 subsystem(s) ...
  atom   neighbors  erfCN metchar sp-hybrid imet pi  qest     coordinates
    1  Na      3    3.52   0.76         3    1    0   0.378   -1.855283    3.586705   -2.417637
    2  H       1    0.95   0.02         0    0    0   0.072    4.401780    0.023388   -4.954577
    3  O       2    1.91   0.00         3    0    0  -0.348   -2.987060    4.762521    1.270433
    4  H       1    1.43   0.05         0    0    0   0.072    0.799809    1.411035   -5.046553
    5  F       1    0.98   0.00         0    0    0  -0.312   -4.206475    1.842758    4.550381
    6  H       1    0.98   0.00         0    0    0   0.087   -3.543561   -3.188357    1.462400
    7  H       2    1.41   0.07         1    0    0   0.057    2.700322    1.068185   -1.732347
    8  O       2    1.92   0.00         3    0    0  -0.446    3.731141   -2.070015    2.231609
    9  N       4    3.40   0.00         3    0    0  -0.090   -1.753068    0.359514    1.053234
   10  H       1    0.98   0.01         0    0    0   0.228    5.417558   -1.578818    1.753940
   11  H       1    0.98   0.00         0    0    0   0.087   -2.234629   -2.138565    4.109223
   12  Cl      2    1.86   0.00         1    0    0   0.185    1.015659   -3.219522   -3.360510
   13  B       5    3.82   0.09         3    0    0  -0.205    2.421193    0.266264   -3.918625
   14  B       4    3.39   0.04         3    0    0   0.184   -3.025261    2.536679    2.316650
   15  N       4    3.47   0.00         3    0    0  -0.162   -2.004389   -2.292351    2.197828
   16  Al      6    4.08   0.24         3    1    0   0.214    1.122266   -1.369420    0.484551
          #atoms :   16
          #bonds :   20
          #angl  :   43
          #tors  :   87
          #nmol  :   1
          #optfrag :   1
stderr:
# Testing: gfnff
  Starting sp ... (1/8)
       ... sp [PASSED]
  Starting hb ... (2/8)
       ... hb [PASSED]
  Starting gbsa ... (3/8)
       ... gbsa [PASSED]
  Starting mindless ... (4/8)
       ... mindless [PASSED]
  Starting mindless-solvation ... (5/8)
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0  0xf76178a5 in ???
#1  0xf761696d in ???
#2  0xf7f0659f in ???
#3  0xf74af5c6 in ???
#4  0xffe75fef in ???
――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――
28/30 xtb:unit / gfn2               FAIL             3.59s   killed by signal 11 SIGSEGV
>>> MALLOC_PERTURB_=201 LD_LIBRARY_PATH=/builddir/build/BUILD/xtb-6.6.1/redhat-linux-build XTBPATH=/builddir/build/BUILD/xtb-6.6.1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 PYTHONPATH=/builddir/build/BUILD/xtb-6.6.1/python ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/test/unit/tester gfn2
――――――――――――――――――――――――――――――――――――― ✀  ―――――――――――――――――――――――――――――――――――――
Listing only the last 100 lines from a long log.
   3    -25.5412250 -0.275923E+01  0.738E+00    0.49       1.0  T
   4    -25.7866780 -0.245453E+00  0.482E+00    1.19       1.0  T
   5    -25.7885077 -0.182968E-02  0.360E+00    0.31       1.0  T
   6    -25.7968543 -0.834666E-02  0.238E+00    1.28       1.0  T
   7    -25.8196626 -0.228083E-01  0.115E+00    0.55       1.0  T
   8    -25.8268502 -0.718762E-02  0.138E+00    0.38       1.0  T
   9    -25.8103012  0.165490E-01  0.198E+00    0.33       1.0  T
  10    -25.8308019 -0.205006E-01  0.738E-01    0.42       1.0  T
  11    -25.8312694 -0.467553E-03  0.460E-01    0.47       1.0  T
  12    -25.8315731 -0.303671E-03  0.423E-01    0.46       1.0  T
  13    -25.8307450  0.828033E-03  0.644E-01    0.48       1.0  T
  14    -25.8311922 -0.447153E-03  0.534E-01    0.48       1.0  T
  15    -25.8323970 -0.120485E-02  0.271E-01    0.44       1.0  T
  16    -25.8324105 -0.134621E-04  0.252E-01    0.44       1.0  T
  17    -25.8326509 -0.240373E-03  0.846E-02    0.43       1.0  T
  18    -25.8326830 -0.321137E-04  0.201E-02    0.42       1.2  T
  19    -25.8326798  0.316406E-05  0.322E-02    0.42       1.0  T
  20    -25.8326833 -0.349571E-05  0.198E-02    0.42       1.3  T
  21    -25.8326852 -0.186054E-05  0.704E-03    0.42       3.6  T
  22    -25.8326853 -0.129408E-06  0.554E-03    0.42       4.5  T
  23    -25.8326855 -0.164891E-06  0.172E-03    0.42      14.5  T
  24    -25.8326855 -0.111867E-07  0.522E-04    0.42      47.9  T
  25    -25.8326855 -0.628063E-09  0.200E-04    0.42     125.2  T
   *** convergence criteria satisfied after 25 iterations ***
         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -1.0354736             -28.1767
       ...           ...                  ...                  ...
        18        2.0000           -0.4182864             -11.3822
        19        2.0000           -0.4104911             -11.1700
        20        2.0000           -0.3849827             -10.4759
        21        2.0000           -0.3687085             -10.0331
        22        2.0000           -0.3439329              -9.3589
        23        2.0000           -0.3332019              -9.0669
        24        0.9997           -0.2471423              -6.7251 (HOMO)
        25        0.0003           -0.2317603              -6.3065 (LUMO)
        26        0.0000           -0.2279489              -6.2028
        27                         -0.1768430              -4.8121
        28                         -0.1115193              -3.0346
        29                         -0.0510757              -1.3898
       ...                                ...                  ...
        58                          0.7730961              21.0370
      -------------------------------------------------------------
                  HL-Gap            0.0153820 Eh            0.4186 eV
             Fermi-level           -0.2648160 Eh           -7.2060 eV
 SCC (total)                   0 d,  0 h,  0 min,  0.085 sec
 SCC setup                      ...        0 min,  0.000 sec (  0.318%)
 Dispersion                     ...        0 min,  0.000 sec (  0.231%)
 classical contributions        ...        0 min,  0.000 sec (  0.073%)
 integral evaluation            ...        0 min,  0.007 sec (  8.177%)
 iterations                     ...        0 min,  0.062 sec ( 72.426%)
 molecular gradient             ...        0 min,  0.015 sec ( 18.011%)
 printout                       ...        0 min,  0.001 sec (  0.717%)
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy             -25.648093031153 Eh    ::
         :: gradient norm              0.045888000570 Eh/a0 ::
         :: HOMO-LUMO gap              0.418565414748 eV    ::
         ::.................................................::
         :: SCC energy               -25.832685495843 Eh    ::
         :: -> isotropic ES            0.082030820324 Eh    ::
         :: -> anisotropic ES         -0.008937506854 Eh    ::
         :: -> anisotropic XC         -0.000927899620 Eh    ::
         :: -> dispersion             -0.016104747863 Eh    ::
         :: repulsion energy           0.184533035917 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000148 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
stderr:
# Testing: gfn2
  Starting scc ... (1/11)
       ... scc [PASSED]
  Starting api ... (2/11)
       ... api [PASSED]
  Starting gbsa ... (3/11)
       ... gbsa [PASSED]
  Starting salt ... (4/11)
       ... salt [PASSED]
  Starting pcem ... (5/11)
       ... pcem [PASSED]
  Starting pcem_io ... (6/11)
       ... pcem_io [PASSED]
  Starting mindless-basic ... (7/11)
       ... mindless-basic [PASSED]
  Starting mindless-solvation ... (8/11)
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0  0xf76178a5 in ???
#1  0xf761696d in ???
#2  0xf7f0c59f in ???
#3  0xf74af5c6 in ???
#4  0xffe7c23f in ???
――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――
29/30 xtb:unit / repulsion          OK               1.08s
30/30 xtb:unit / dftd4              OK               5.47s
Summary of Failures:
 7/30 xtb:unit / gfn0               FAIL             2.86s   killed by signal 11 SIGSEGV
16/30 xtb:unit / gfn1               FAIL             3.49s   killed by signal 11 SIGSEGV
27/30 xtb:unit / gfnff              FAIL             1.92s   killed by signal 11 SIGSEGV
28/30 xtb:unit / gfn2               FAIL             3.59s   killed by signal 11 SIGSEGV
Ok:                 25  
Expected Fail:      1   
Fail:               4   
Unexpected Pass:    0   
Skipped:            0   
Timeout:            0   
Full log written to /builddir/build/BUILD/xtb-6.6.1/redhat-linux-build/meson-logs/testlog.txt
error: Bad exit status from /var/tmp/rpm-tmp.osMAnY (%check)
    Bad exit status from /var/tmp/rpm-tmp.osMAnY (%check)
RPM build errors:
Child return code was: 1
EXCEPTION: [Error('Command failed: \n # /usr/bin/systemd-nspawn -q -M 972ccb1389254aaeb46c28200ec8984f -D /var/lib/mock/f40-build-49153190-5838507/root -a -u mockbuild --capability=cap_ipc_lock --bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf --bind=/dev/btrfs-control --bind=/dev/mapper/control --bind=/dev/fuse --bind=/dev/loop-control --bind=/dev/loop0 --bind=/dev/loop1 --bind=/dev/loop2 --bind=/dev/loop3 --bind=/dev/loop4 --bind=/dev/loop5 --bind=/dev/loop6 --bind=/dev/loop7 --bind=/dev/loop8 --bind=/dev/loop9 --bind=/dev/loop10 --bind=/dev/loop11 --console=pipe --setenv=TERM=vt100 --setenv=SHELL=/bin/bash --setenv=HOME=/builddir --setenv=HOSTNAME=mock --setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin \'--setenv=PROMPT_COMMAND=printf "\\033]0;<mock-chroot>\\007"\' \'--setenv=PS1=<mock-chroot> \\s-\\v\\$ \' --setenv=LANG=C.UTF-8 --resolv-conf=off bash --login -c \'/usr/bin/rpmbuild -bb --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec\'\n', 1)]
Traceback (most recent call last):
  File "/usr/lib/python3.12/site-packages/mockbuild/trace_decorator.py", line 93, in trace
    result = func(*args, **kw)
             ^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3.12/site-packages/mockbuild/util.py", line 612, in do_with_status
    raise exception.Error("Command failed: \n # %s\n%s" % (cmd_pretty(command, env), output), child.returncode)
mockbuild.exception.Error: Command failed: 
 # /usr/bin/systemd-nspawn -q -M 972ccb1389254aaeb46c28200ec8984f -D /var/lib/mock/f40-build-49153190-5838507/root -a -u mockbuild --capability=cap_ipc_lock --bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf --bind=/dev/btrfs-control --bind=/dev/mapper/control --bind=/dev/fuse --bind=/dev/loop-control --bind=/dev/loop0 --bind=/dev/loop1 --bind=/dev/loop2 --bind=/dev/loop3 --bind=/dev/loop4 --bind=/dev/loop5 --bind=/dev/loop6 --bind=/dev/loop7 --bind=/dev/loop8 --bind=/dev/loop9 --bind=/dev/loop10 --bind=/dev/loop11 --console=pipe --setenv=TERM=vt100 --setenv=SHELL=/bin/bash --setenv=HOME=/builddir --setenv=HOSTNAME=mock --setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin '--setenv=PROMPT_COMMAND=printf "\033]0;<mock-chroot>\007"' '--setenv=PS1=<mock-chroot> \s-\v\$ ' --setenv=LANG=C.UTF-8 --resolv-conf=off bash --login -c '/usr/bin/rpmbuild -bb --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec'



Extracted relevant lines:
31E+00    2.38       0.0  T
   2    -26.7876520 -0.332413E+00  0.516E+00    1.05       1.0  T
   3    -26.8180472 -0.303951E-01  0.245E+00    1.45       1.0  T
   4    -26.8318400 -0.137928E-01  0.517E-01    1.47       1.0  T
   5    -26.8337073 -0.186733E-02  0.904E-02    1.35       1.0  T
   6    -26.8337612 -0.538398E-04  0.359E-02    1.36       1.0  T
   7    -26.8337668 -0.562201E-05  0.126E-02    1.36       2.0  T
   8    -26.8337678 -0.995958E-06  0.343E-03    1.36       7.3  T
   9    -26.8337678 -0.629082E-07  0.146E-03    1.36      17.1  T
  10    -26.8337678 -0.420375E-08  0.183E-04    1.36     136.6  T
  11    -26.8337678 -0.332143E-10  0.673E-05    1.36     371.4  T
   *** convergence criteria satisfied after 11 iterations ***
         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.9009210             -24.5153
       ...           ...                  ...                  ...
 classical contributions        ...        0 min,  0.000 sec (  0.077%)
 integral evaluation            ...        0 min,  0.017 sec ( 19.954%)
 iterations                     ...        0 min,  0.034 sec ( 38.514%)
 molecular gradient             ...        0 min,  0.035 sec ( 39.714%)
 printout                       ...        0 min,  0.001 sec (  1.228%)
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
  Starting scc ... (1/10)
       ... scc [PASSED]
  Starting api ... (2/10)
       ... api [PASSED]
  Starting gbsa ... (3/10)
       ... gbsa [PASSED]
  Starting pcem ... (4/10)
       ... pcem [PASSED]
  Starting xb ... (5/10)
       ... xb [PASSED]
  Starting pbc3d ... (6/10)
       ... mindless-basic [PASSED]
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Listing only the last 100 lines from a long log.
         ::.................................................::
          rep :   500.00000
          disp:  2500.00000
          HB1 :   250.00000
          HB2 :   450.00000
          Pauling EN used:
          Z : 1  EN :  2.20
          Z : 5  EN :  2.04
          Z : 7  EN :  3.04
          |           Force Field Initialization            |
           ------------------------------------------------- 
          distances ...
          ----------------------------------------
          generating topology and atomic info file ...
          pair mat ...
          computing topology distances matrix with Floyd-Warshall algo ...
          making topology EEQ charges ...
          generating topology and atomic info file ...
          pair mat ...
          computing topology distances matrix with Floyd-Warshall algo ...
          making topology EEQ charges ...
          rings ...
          # BATM   172
          # H in HB   5
          doing iterative Hueckel for 1 subsystem(s) ...
  atom   neighbors  erfCN metchar sp-hybrid imet pi  qest     coordinates
    1  Na      3    3.52   0.76         3    1    0   0.378   -1.855283    3.586705   -2.417637
    2  H       1    0.95   0.02         0    0    0   0.072    4.401780    0.023388   -4.954577
    3  O       2    1.91   0.00         3    0    0  -0.348   -2.987060    4.762521    1.270433
       ... sp [PASSED]
  Starting hb ... (2/8)
       ... hb [PASSED]
  Starting gbsa ... (3/8)
       ... gbsa [PASSED]
  Starting mindless ... (4/8)
       ... mindless [PASSED]
  Starting mindless-solvation ... (5/8)
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Listing only the last 100 lines from a long log.
   3    -25.5412250 -0.275923E+01  0.738E+00    0.49       1.0  T
   4    -25.7866780 -0.245453E+00  0.482E+00    1.19       1.0  T
   5    -25.7885077 -0.182968E-02  0.360E+00    0.31       1.0  T
  23    -25.8326855 -0.164891E-06  0.172E-03    0.42      14.5  T
  24    -25.8326855 -0.111867E-07  0.522E-04    0.42      47.9  T
  25    -25.8326855 -0.628063E-09  0.200E-04    0.42     125.2  T
   *** convergence criteria satisfied after 25 iterations ***
         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -1.0354736             -28.1767
       ...           ...                  ...                  ...
 classical contributions        ...        0 min,  0.000 sec (  0.073%)
 integral evaluation            ...        0 min,  0.007 sec (  8.177%)
 iterations                     ...        0 min,  0.062 sec ( 72.426%)
 molecular gradient             ...        0 min,  0.015 sec ( 18.011%)
 printout                       ...        0 min,  0.001 sec (  0.717%)
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
  Starting scc ... (1/11)
       ... scc [PASSED]
  Starting api ... (2/11)
       ... api [PASSED]
  Starting gbsa ... (3/11)
       ... gbsa [PASSED]
  Starting salt ... (4/11)
       ... salt [PASSED]
  Starting pcem ... (5/11)
       ... pcem [PASSED]
  Starting pcem_io ... (6/11)
       ... pcem_io [PASSED]
       ... mindless-basic [PASSED]
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
#3  0xf74af5c6 in ???
#4  0xffe7c23f in ???
――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――
29/30 xtb:unit / repulsion          OK               1.08s
30/30 xtb:unit / dftd4              OK               5.47s
Summary of Failures:
EXCEPTION: [Error('Command failed: 
 # /usr/bin/systemd-nspawn -q -M 972ccb1389254aaeb46c28200ec8984f -D /var/lib/mock/f40-build-49153190-5838507/root -a -u mockbuild --capability=cap_ipc_lock --bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf --bind=/dev/btrfs-control --bind=/dev/mapper/control --bind=/dev/fuse --bind=/dev/loop-control --bind=/dev/loop0 --bind=/dev/loop1 --bind=/dev/loop2 --bind=/dev/loop3 --bind=/dev/loop4 --bind=/dev/loop5 --bind=/dev/loop6 --bind=/dev/loop7 --bind=/dev/loop8 --bind=/dev/loop9 --bind=/dev/loop10 --bind=/dev/loop11 --console=pipe --setenv=TERM=vt100 --setenv=SHELL=/bin/bash --setenv=HOME=/builddir --setenv=HOSTNAME=mock --setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin \'--setenv=PROMPT_COMMAND=printf "\\033]0;<mock-chroot>\\007"\' \'--setenv=PS1=<mock-chroot> \\s-\\v\\$ \' --setenv=LANG=C.UTF-8 --resolv-conf=off bash --login -c \'/usr/bin/rpmbuild -bb --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec\'
', 1)]
Traceback (most recent call last):
  File "/usr/lib/python3.12/site-packages/mockbuild/trace_decorator.py", line 93, in trace
    result = func(*args, **kw)
             ^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3.12/site-packages/mockbuild/util.py", line 612, in do_with_status
    raise exception.Error("Command failed: 
 # %s
%s" % (cmd_pretty(command, env), output), child.returncode)
mockbuild.exception.Error: Command failed: 
 # /usr/bin/systemd-nspawn -q -M 972ccb1389254aaeb46c28200ec8984f -D /var/lib/mock/f40-build-49153190-5838507/root -a -u mockbuild --capability=cap_ipc_lock --bind=/tmp/mock-resolv.7139u2lj:/etc/resolv.conf --bind=/dev/btrfs-control --bind=/dev/mapper/control --bind=/dev/fuse --bind=/dev/loop-control --bind=/dev/loop0 --bind=/dev/loop1 --bind=/dev/loop2 --bind=/dev/loop3 --bind=/dev/loop4 --bind=/dev/loop5 --bind=/dev/loop6 --bind=/dev/loop7 --bind=/dev/loop8 --bind=/dev/loop9 --bind=/dev/loop10 --bind=/dev/loop11 --console=pipe --setenv=TERM=vt100 --setenv=SHELL=/bin/bash --setenv=HOME=/builddir --setenv=HOSTNAME=mock --setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin '--setenv=PROMPT_COMMAND=printf "\033]0;<mock-chroot>\007"' '--setenv=PS1=<mock-chroot> \s-\v\$ ' --setenv=LANG=C.UTF-8 --resolv-conf=off bash --login -c '/usr/bin/rpmbuild -bb --noclean --target i686 --nodeps /builddir/build/SPECS/xtb.spec'