0s autopkgtest [18:38:14]: starting date and time: 2025-01-03 18:38:14+0000 0s autopkgtest [18:38:14]: git checkout: 325255d2 Merge branch 'pin-any-arch' into 'ubuntu/production' 0s autopkgtest [18:38:14]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work._64lzt3i/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:python3-defaults --apt-upgrade openmolcas --timeout-short=300 --timeout-copy=20000 --timeout-test=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=python3-defaults/3.13.1-1~exp2' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-big-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos03-s390x-20.secgroup --name adt-plucky-s390x-openmolcas-20250103-183814-juju-7f2275-prod-proposed-migration-environment-2-bca141a3-029a-4fea-99c4-a82171eb16a3 --image adt/ubuntu-plucky-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration-s390x -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 76s autopkgtest [18:39:30]: testbed dpkg architecture: s390x 76s autopkgtest [18:39:30]: testbed apt version: 2.9.18 77s autopkgtest [18:39:31]: @@@@@@@@@@@@@@@@@@@@ test bed setup 77s autopkgtest [18:39:31]: testbed release detected to be: None 78s autopkgtest [18:39:32]: updating testbed package index (apt update) 78s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 78s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 78s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 78s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 78s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [11.5 kB] 78s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [73.5 kB] 78s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [777 kB] 79s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [9708 B] 79s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [83.8 kB] 79s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/restricted s390x Packages [756 B] 79s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [741 kB] 79s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [4080 B] 79s Fetched 1776 kB in 1s (1901 kB/s) 79s Reading package lists... 80s Reading package lists... 80s Building dependency tree... 80s Reading state information... 80s Calculating upgrade... 80s The following packages will be upgraded: 80s binutils binutils-common binutils-s390x-linux-gnu libbinutils libctf-nobfd0 80s libctf0 libsframe1 81s 7 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 81s Need to get 3250 kB of archives. 81s After this operation, 0 B of additional disk space will be used. 81s Get:1 http://ftpmaster.internal/ubuntu plucky/main s390x libctf0 s390x 2.43.50.20241230-1ubuntu1 [101 kB] 81s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libctf-nobfd0 s390x 2.43.50.20241230-1ubuntu1 [101 kB] 81s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x binutils-s390x-linux-gnu s390x 2.43.50.20241230-1ubuntu1 [2328 kB] 81s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x libbinutils s390x 2.43.50.20241230-1ubuntu1 [481 kB] 81s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x binutils s390x 2.43.50.20241230-1ubuntu1 [3068 B] 81s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x binutils-common s390x 2.43.50.20241230-1ubuntu1 [222 kB] 81s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x libsframe1 s390x 2.43.50.20241230-1ubuntu1 [13.9 kB] 81s Fetched 3250 kB in 1s (4361 kB/s) 82s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 55616 files and directories currently installed.) 82s Preparing to unpack .../0-libctf0_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking libctf0:s390x (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Preparing to unpack .../1-libctf-nobfd0_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking libctf-nobfd0:s390x (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Preparing to unpack .../2-binutils-s390x-linux-gnu_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking binutils-s390x-linux-gnu (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Preparing to unpack .../3-libbinutils_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking libbinutils:s390x (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Preparing to unpack .../4-binutils_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking binutils (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Preparing to unpack .../5-binutils-common_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking binutils-common:s390x (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Preparing to unpack .../6-libsframe1_2.43.50.20241230-1ubuntu1_s390x.deb ... 82s Unpacking libsframe1:s390x (2.43.50.20241230-1ubuntu1) over (2.43.50.20241221-1ubuntu1) ... 82s Setting up binutils-common:s390x (2.43.50.20241230-1ubuntu1) ... 82s Setting up libctf-nobfd0:s390x (2.43.50.20241230-1ubuntu1) ... 82s Setting up libsframe1:s390x (2.43.50.20241230-1ubuntu1) ... 82s Setting up libbinutils:s390x (2.43.50.20241230-1ubuntu1) ... 82s Setting up libctf0:s390x (2.43.50.20241230-1ubuntu1) ... 82s Setting up binutils-s390x-linux-gnu (2.43.50.20241230-1ubuntu1) ... 82s Setting up binutils (2.43.50.20241230-1ubuntu1) ... 82s Processing triggers for libc-bin (2.40-4ubuntu1) ... 82s Processing triggers for man-db (2.13.0-1) ... 82s Reading package lists... 82s Building dependency tree... 82s Reading state information... 83s 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded. 83s autopkgtest [18:39:37]: upgrading testbed (apt dist-upgrade and autopurge) 83s Reading package lists... 83s Building dependency tree... 83s Reading state information... 83s Calculating upgrade...Starting pkgProblemResolver with broken count: 0 83s Starting 2 pkgProblemResolver with broken count: 0 83s Done 83s Entering ResolveByKeep 83s 83s The following packages were automatically installed and are no longer required: 83s python3.12 python3.12-minimal 83s Use 'sudo apt autoremove' to remove them. 83s The following NEW packages will be installed: 83s libpython3.13-minimal libpython3.13-stdlib python3.13 python3.13-minimal 83s The following packages will be upgraded: 83s libpython3-stdlib python3 python3-minimal 84s 3 upgraded, 4 newly installed, 0 to remove and 0 not upgraded. 84s Need to get 6108 kB of archives. 84s After this operation, 22.7 MB of additional disk space will be used. 84s Get:1 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13-minimal s390x 3.13.1-2 [880 kB] 84s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13-minimal s390x 3.13.1-2 [2364 kB] 84s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3-minimal s390x 3.13.1-1~exp2 [27.6 kB] 84s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x python3 s390x 3.13.1-1~exp2 [23.9 kB] 84s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13-stdlib s390x 3.13.1-2 [2074 kB] 84s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13 s390x 3.13.1-2 [729 kB] 84s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libpython3-stdlib s390x 3.13.1-1~exp2 [10.2 kB] 85s Fetched 6108 kB in 1s (7172 kB/s) 85s Selecting previously unselected package libpython3.13-minimal:s390x. 85s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 55616 files and directories currently installed.) 85s Preparing to unpack .../libpython3.13-minimal_3.13.1-2_s390x.deb ... 85s Unpacking libpython3.13-minimal:s390x (3.13.1-2) ... 85s Selecting previously unselected package python3.13-minimal. 85s Preparing to unpack .../python3.13-minimal_3.13.1-2_s390x.deb ... 85s Unpacking python3.13-minimal (3.13.1-2) ... 85s Setting up libpython3.13-minimal:s390x (3.13.1-2) ... 85s Setting up python3.13-minimal (3.13.1-2) ... 85s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 55936 files and directories currently installed.) 85s Preparing to unpack .../python3-minimal_3.13.1-1~exp2_s390x.deb ... 85s Unpacking python3-minimal (3.13.1-1~exp2) over (3.12.8-1) ... 85s Setting up python3-minimal (3.13.1-1~exp2) ... 85s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 55936 files and directories currently installed.) 85s Preparing to unpack .../python3_3.13.1-1~exp2_s390x.deb ... 86s Unpacking python3 (3.13.1-1~exp2) over (3.12.8-1) ... 86s Selecting previously unselected package libpython3.13-stdlib:s390x. 86s Preparing to unpack .../libpython3.13-stdlib_3.13.1-2_s390x.deb ... 86s Unpacking libpython3.13-stdlib:s390x (3.13.1-2) ... 86s Selecting previously unselected package python3.13. 86s Preparing to unpack .../python3.13_3.13.1-2_s390x.deb ... 86s Unpacking python3.13 (3.13.1-2) ... 86s Preparing to unpack .../libpython3-stdlib_3.13.1-1~exp2_s390x.deb ... 86s Unpacking libpython3-stdlib:s390x (3.13.1-1~exp2) over (3.12.8-1) ... 86s Setting up libpython3.13-stdlib:s390x (3.13.1-2) ... 86s Setting up libpython3-stdlib:s390x (3.13.1-1~exp2) ... 86s Setting up python3.13 (3.13.1-2) ... 86s Setting up python3 (3.13.1-1~exp2) ... 86s /usr/bin/py3clean:101: DeprecationWarning: glob.glob1 is deprecated and will be removed in Python 3.15. Use glob.glob and pass a directory to its root_dir argument instead. 86s for fn in glob1(directory, "%s.*" % fname): 87s Processing triggers for man-db (2.13.0-1) ... 87s Processing triggers for systemd (257-2ubuntu1) ... 87s Reading package lists... 87s Building dependency tree... 87s Reading state information... 87s Starting pkgProblemResolver with broken count: 0 87s Starting 2 pkgProblemResolver with broken count: 0 87s Done 88s The following packages will be REMOVED: 88s python3.12* python3.12-minimal* 88s 0 upgraded, 0 newly installed, 2 to remove and 0 not upgraded. 88s After this operation, 9190 kB disk space will be freed. 88s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56353 files and directories currently installed.) 88s Removing python3.12 (3.12.8-3) ... 88s Removing python3.12-minimal (3.12.8-3) ... 88s /usr/bin/py3clean:125: DeprecationWarning: glob.glob1 is deprecated and will be removed in Python 3.15. Use glob.glob and pass a directory to its root_dir argument instead. 88s for fn in glob1(directory, "%s.%s.py[co]" % (fname, magic_tag)): 88s Processing triggers for man-db (2.13.0-1) ... 88s Processing triggers for systemd (257-2ubuntu1) ... 89s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56325 files and directories currently installed.) 89s Purging configuration files for python3.12-minimal (3.12.8-3) ... 91s autopkgtest [18:39:45]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 12:49:35 UTC 2024 91s autopkgtest [18:39:45]: @@@@@@@@@@@@@@@@@@@@ apt-source openmolcas 95s Get:1 http://ftpmaster.internal/ubuntu plucky/universe openmolcas 23.10-1build2 (dsc) [2348 B] 95s Get:2 http://ftpmaster.internal/ubuntu plucky/universe openmolcas 23.10-1build2 (tar) [40.2 MB] 95s Get:3 http://ftpmaster.internal/ubuntu plucky/universe openmolcas 23.10-1build2 (diff) [29.3 kB] 95s gpgv: Signature made Mon Apr 1 07:03:14 2024 UTC 95s gpgv: using RSA key A089FB36AAFBDAD5ACC1325069F790171A210984 95s gpgv: Can't check signature: No public key 95s dpkg-source: warning: cannot verify inline signature for ./openmolcas_23.10-1build2.dsc: no acceptable signature found 96s autopkgtest [18:39:50]: testing package openmolcas version 23.10-1build2 97s autopkgtest [18:39:51]: build not needed 103s autopkgtest [18:39:57]: test testsuite.sh: preparing testbed 103s Reading package lists... 104s Building dependency tree... 104s Reading state information... 104s Starting pkgProblemResolver with broken count: 0 104s Starting 2 pkgProblemResolver with broken count: 0 104s Done 104s The following NEW packages will be installed: 104s libaec0 libgfortran5 libgomp1 libhdf5-103-1t64 libopenblas64-0 104s libopenblas64-0-pthread libsz2 libxc9 libxslt1.1 openmolcas openmolcas-data 104s python3-lxml python3-six 104s 0 upgraded, 13 newly installed, 0 to remove and 0 not upgraded. 104s Need to get 58.8 MB of archives. 104s After this operation, 325 MB of additional disk space will be used. 104s Get:1 http://ftpmaster.internal/ubuntu plucky/universe s390x libaec0 s390x 1.1.3-1 [25.7 kB] 104s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 14.2.0-12ubuntu1 [587 kB] 104s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libgomp1 s390x 14.2.0-12ubuntu1 [151 kB] 104s Get:4 http://ftpmaster.internal/ubuntu plucky/universe s390x libsz2 s390x 1.1.3-1 [5442 B] 104s Get:5 http://ftpmaster.internal/ubuntu plucky/universe s390x libhdf5-103-1t64 s390x 1.10.10+repack-5ubuntu1 [1435 kB] 105s Get:6 http://ftpmaster.internal/ubuntu plucky/universe s390x libopenblas64-0-pthread s390x 0.3.28+ds-4 [6700 kB] 105s Get:7 http://ftpmaster.internal/ubuntu plucky/universe s390x libopenblas64-0 s390x 0.3.28+ds-4 [5050 B] 105s Get:8 http://ftpmaster.internal/ubuntu plucky/universe s390x libxc9 s390x 5.2.3-1ubuntu1 [4120 kB] 105s Get:9 http://ftpmaster.internal/ubuntu plucky/main s390x libxslt1.1 s390x 1.1.39-0exp1ubuntu2 [169 kB] 105s Get:10 http://ftpmaster.internal/ubuntu plucky/universe s390x openmolcas-data all 23.10-1build2 [13.0 MB] 105s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x python3-lxml s390x 5.3.0-1build1 [1751 kB] 105s Get:12 http://ftpmaster.internal/ubuntu plucky/main s390x python3-six all 1.17.0-1 [13.2 kB] 105s Get:13 http://ftpmaster.internal/ubuntu plucky/universe s390x openmolcas s390x 23.10-1build2 [30.9 MB] 106s Fetched 58.8 MB in 2s (25.1 MB/s) 106s Selecting previously unselected package libaec0:s390x. 106s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56325 files and directories currently installed.) 106s Preparing to unpack .../00-libaec0_1.1.3-1_s390x.deb ... 106s Unpacking libaec0:s390x (1.1.3-1) ... 107s Selecting previously unselected package libgfortran5:s390x. 107s Preparing to unpack .../01-libgfortran5_14.2.0-12ubuntu1_s390x.deb ... 107s Unpacking libgfortran5:s390x (14.2.0-12ubuntu1) ... 107s Selecting previously unselected package libgomp1:s390x. 107s Preparing to unpack .../02-libgomp1_14.2.0-12ubuntu1_s390x.deb ... 107s Unpacking libgomp1:s390x (14.2.0-12ubuntu1) ... 107s Selecting previously unselected package libsz2:s390x. 107s Preparing to unpack .../03-libsz2_1.1.3-1_s390x.deb ... 107s Unpacking libsz2:s390x (1.1.3-1) ... 107s Selecting previously unselected package libhdf5-103-1t64:s390x. 107s Preparing to unpack .../04-libhdf5-103-1t64_1.10.10+repack-5ubuntu1_s390x.deb ... 107s Unpacking libhdf5-103-1t64:s390x (1.10.10+repack-5ubuntu1) ... 107s Selecting previously unselected package libopenblas64-0-pthread:s390x. 107s Preparing to unpack .../05-libopenblas64-0-pthread_0.3.28+ds-4_s390x.deb ... 107s Unpacking libopenblas64-0-pthread:s390x (0.3.28+ds-4) ... 107s Selecting previously unselected package libopenblas64-0:s390x. 107s Preparing to unpack .../06-libopenblas64-0_0.3.28+ds-4_s390x.deb ... 107s Unpacking libopenblas64-0:s390x (0.3.28+ds-4) ... 107s Selecting previously unselected package libxc9:s390x. 107s Preparing to unpack .../07-libxc9_5.2.3-1ubuntu1_s390x.deb ... 107s Unpacking libxc9:s390x (5.2.3-1ubuntu1) ... 107s Selecting previously unselected package libxslt1.1:s390x. 107s Preparing to unpack .../08-libxslt1.1_1.1.39-0exp1ubuntu2_s390x.deb ... 107s Unpacking libxslt1.1:s390x (1.1.39-0exp1ubuntu2) ... 107s Selecting previously unselected package openmolcas-data. 107s Preparing to unpack .../09-openmolcas-data_23.10-1build2_all.deb ... 107s Unpacking openmolcas-data (23.10-1build2) ... 107s Selecting previously unselected package python3-lxml:s390x. 107s Preparing to unpack .../10-python3-lxml_5.3.0-1build1_s390x.deb ... 107s Unpacking python3-lxml:s390x (5.3.0-1build1) ... 107s Selecting previously unselected package python3-six. 107s Preparing to unpack .../11-python3-six_1.17.0-1_all.deb ... 107s Unpacking python3-six (1.17.0-1) ... 107s Selecting previously unselected package openmolcas. 107s Preparing to unpack .../12-openmolcas_23.10-1build2_s390x.deb ... 107s Unpacking openmolcas (23.10-1build2) ... 108s Setting up openmolcas-data (23.10-1build2) ... 108s Setting up libgomp1:s390x (14.2.0-12ubuntu1) ... 108s Setting up libaec0:s390x (1.1.3-1) ... 108s Setting up python3-six (1.17.0-1) ... 108s Setting up libgfortran5:s390x (14.2.0-12ubuntu1) ... 108s Setting up libxslt1.1:s390x (1.1.39-0exp1ubuntu2) ... 108s Setting up libsz2:s390x (1.1.3-1) ... 108s Setting up libxc9:s390x (5.2.3-1ubuntu1) ... 108s Setting up libopenblas64-0-pthread:s390x (0.3.28+ds-4) ... 108s update-alternatives: using /usr/lib/s390x-linux-gnu/openblas64-pthread/libblas64.so.3 to provide /usr/lib/s390x-linux-gnu/libblas64.so.3 (libblas64.so.3-s390x-linux-gnu) in auto mode 108s update-alternatives: using /usr/lib/s390x-linux-gnu/openblas64-pthread/liblapack64.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack64.so.3 (liblapack64.so.3-s390x-linux-gnu) in auto mode 108s update-alternatives: using /usr/lib/s390x-linux-gnu/openblas64-pthread/libopenblas64.so.0 to provide /usr/lib/s390x-linux-gnu/libopenblas64.so.0 (libopenblas64.so.0-s390x-linux-gnu) in auto mode 108s Setting up libopenblas64-0:s390x (0.3.28+ds-4) ... 108s Setting up python3-lxml:s390x (5.3.0-1build1) ... 108s Setting up libhdf5-103-1t64:s390x (1.10.10+repack-5ubuntu1) ... 108s Setting up openmolcas (23.10-1build2) ... 108s Processing triggers for libc-bin (2.40-4ubuntu1) ... 109s autopkgtest [18:40:03]: test testsuite.sh: [----------------------- 109s :390: SyntaxWarning: invalid escape sequence '\.' 109s :399: SyntaxWarning: invalid escape sequence '\.' 109s :410: SyntaxWarning: invalid escape sequence '\d' 109s :702: SyntaxWarning: invalid escape sequence '\s' 110s :390: SyntaxWarning: invalid escape sequence '\.' 110s :399: SyntaxWarning: invalid escape sequence '\.' 110s :410: SyntaxWarning: invalid escape sequence '\d' 110s :702: SyntaxWarning: invalid escape sequence '\s' 110s :390: SyntaxWarning: invalid escape sequence '\.' 110s :399: SyntaxWarning: invalid escape sequence '\.' 110s :410: SyntaxWarning: invalid escape sequence '\d' 110s :702: SyntaxWarning: invalid escape sequence '\s' 113s Running test standard: 000... (5%) Failed! (scf) 115s Running test standard: 001... (10%) Failed! (scf) 117s Running test standard: 002... (15%) Failed! (scf) 122s Running test standard: 004... (20%) OK 123s Running test standard: 005... (25%) Failed! (scf) 125s Running test standard: 006... (30%) Failed! (scf) 126s Running test standard: 009... (35%) Failed! (scf) 128s Running test standard: 010... (40%) Failed! (scf) 129s Running test standard: 011... (45%) Failed! (scf) 131s Running test standard: 012... (50%) Failed! (scf) 132s Running test standard: 014... (55%) Failed! (scf) 134s Running test standard: 015... (60%) Failed! (scf) 134s Running test standard: 016... (65%) OK 142s Running test standard: 019... (70%) OK 143s Running test standard: 023... (75%) Failed! (scf) 145s Running test standard: 025... (80%) Failed! (scf) 147s Running test standard: 026... (85%) Failed! (scf) 149s Running test standard: 028... (90%) Failed! (scf) 151s Running test standard: 029... (95%) Failed! (scf) 163s Running test hdf5: 601... (100%) Failed! (rasscf) 163s ************************************************************************ 163s A total of 17 test(s) failed, with 17 critical failure(s). 163s ************************************************************************ 163s Please check the directory: 163s failed 163s for the .out/.err files of the failed tests, 163s and check the submit directory: 163s tmp 163s for the working directories of the last run. 163s 163s ----> 000.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffacc1edbf in ??? 163s #1 0x3ffacc1fcc1 in ??? 163s #2 0x2aa0d4c65ff in ??? 163s #3 0x2aa0d39ffeb in ??? 163s #4 0x2aa0d324fef in ??? 163s #5 0x2aa0d320f69 in ??? 163s #6 0x2aa0d243025 in ??? 163s #7 0x2aa0d22c681 in ??? 163s #8 0x2aa0d220d55 in ??? 163s #9 0x2aa0d220101 in main 163s ----> 000.out: 163s -- 163s 163s Molecular charge 0.000 163s 163s ++ Optimization specifications: 163s ---------------------------- 163s 163s SCF Algorithm: Conventional 163s Minimized density differences are used 163s Number of density matrices in core 5 163s Maximum number of NDDO SCF iterations 400 163s Maximum number of HF SCF iterations 400 163s Threshold for SCF energy change 0.10E-08 163s Threshold for density matrix 0.10E-03 163s Threshold for Fock matrix 0.15E-03 163s Threshold for linear dependence 0.10E-08 163s Threshold at which DIIS is turned on 0.15E+00 163s Maximum depth in the DIIS procedure 5 163s Maximum depth in the BFGS Hessian update 30 163s Threshold at which QNR/C2DIIS is turned on 0.75E-01 163s Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-02 163s All orbitals punched on: SCFORB 163s -- 163s 163s Input vectors read from INPORB 163s Orbital file label: *Guess orbitals 163s 163s 163s ++ Convergence information 163s SCF iterations: Energy and convergence statistics 163s 163s Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s !!! WARNING !!! 163s NANs encountered 163s 163s The numbers in the array will now be checked. 163s There are 3 elements. 163s Element nr. 1 is NaN 163s Element nr. 2 is NaN 163s Element nr. 3 is NaN 163s There were a total of 3 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:07 2025 /rc=-6 --- 163s --- Module scf spent 2 seconds --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=3.27 User=1.06 System=0.24 163s ----> 001.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffa801edbf in ??? 163s #1 0x3ffa801fcc1 in ??? 163s #2 0x2aa31b465ff in ??? 163s #3 0x2aa31a1ffeb in ??? 163s #4 0x2aa318ac795 in ??? 163s #5 0x2aa318a0d55 in ??? 163s #6 0x2aa318a0101 in main 163s ----> 001.out: 163s SCF Algorithm: Conventional 163s D(i)-D(i-1) density differences are used 163s Number of density matrices in core 5 163s Maximum number of NDDO SCF iterations 400 163s Maximum number of HF SCF iterations 400 163s Threshold for SCF energy change 0.10E-08 163s Threshold for density matrix 0.10E-03 163s Threshold for Fock matrix 0.15E-03 163s Threshold for linear dependence 0.10E-08 163s Threshold at which DIIS is turned on 0.15E+00 163s Maximum depth in the DIIS procedure 5 163s Maximum depth in the BFGS Hessian update 30 163s Threshold at which QNR/C2DIIS is turned on 0.75E-01 163s Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-02 163s All orbitals punched on: SCFORB 163s -- 163s 163s Input vectors read from INPORB 163s Orbital file label: *Guess orbitals 163s 163s 163s ++ Convergence information 163s BLYP iterations: Energy and convergence statistics 163s 163s Iter Tot. BLYP One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s 163s The total and one-electron energies are shifted by a value of ********** a.u. 163s 163s 1************************************************ 0.00E+00 0.18E-14 0.56+305* 0.52E+01 Infinity None 0. 163s 2************************************************ -0.81+302* 0.33E-14 0.53+307* 0.12E+03 Infinity EDIIS 0. 163s ############################################################################### 163s ############################################################################### 163s ### ### 163s ### ### 163s ### ERROR: WfCtl_SCF: negative two-electron energy ### 163s ### ### 163s ### ### 163s ############################################################################### 163s ############################################################################### 163s Two-electron energy E2V= -8.1144913255+301 163s --- Stop Module: scf at Fri Jan 3 18:40:09 2025 /rc=-6 --- 163s 163s >>> END FOREACH 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.82 User=1.40 System=0.26 163s ----> 002.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ff90d1edbf in ??? 163s #1 0x3ff90d1fcc1 in ??? 163s #2 0x2aa317465ff in ??? 163s #3 0x2aa3161ffeb in ??? 163s #4 0x2aa315a4fef in ??? 163s #5 0x2aa315a0f69 in ??? 163s #6 0x2aa314c3025 in ??? 163s #7 0x2aa314ac681 in ??? 163s #8 0x2aa314a0d55 in ??? 163s #9 0x2aa314a0101 in main 163s ----> 002.out: 163s Element nr. 60 is NaN 163s Element nr. 61 is NaN 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 435 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:11 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.08 User=0.81 System=0.16 163s ----> 005.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffa181edbf in ??? 163s #1 0x3ffa181fcc1 in ??? 163s #2 0x2aa027c65ff in ??? 163s #3 0x2aa0269ffeb in ??? 163s #4 0x2aa02624fef in ??? 163s #5 0x2aa02620f69 in ??? 163s #6 0x2aa02543025 in ??? 163s #7 0x2aa0252c681 in ??? 163s #8 0x2aa02520d55 in ??? 163s #9 0x2aa02520101 in main 163s ----> 005.out: 163s SCF Algorithm: Conventional 163s Minimized density differences are used 163s Number of density matrices in core 5 163s Maximum number of NDDO SCF iterations 400 163s Maximum number of HF SCF iterations 400 163s Threshold for SCF energy change 0.10E-08 163s Threshold for density matrix 0.10E-03 163s Threshold for Fock matrix 0.15E-03 163s Threshold for linear dependence 0.10E-08 163s Threshold at which DIIS is turned on 0.15E+00 163s Maximum depth in the DIIS procedure 5 163s Maximum depth in the BFGS Hessian update 30 163s Threshold at which QNR/C2DIIS is turned on 0.75E-01 163s Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-02 163s All orbitals punched on: SCFORB 163s -- 163s 163s Detected guessorb starting orbitals 163s 163s 163s ++ Convergence information 163s SCF iterations: Energy and convergence statistics 163s 163s Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s !!! WARNING !!! 163s NANs encountered 163s 163s The numbers in the array will now be checked. 163s There are 10 elements. 163s Element nr. 1 is NaN 163s Element nr. 2 is NaN 163s Element nr. 3 is NaN 163s Element nr. 4 is NaN 163s Element nr. 5 is NaN 163s Element nr. 6 is NaN 163s Element nr. 7 is NaN 163s Element nr. 8 is NaN 163s Element nr. 9 is NaN 163s Element nr. 10 is NaN 163s There were a total of 10 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:17 2025 /rc=-6 --- 163s 163s >>> END DO 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.18 User=0.91 System=0.16 163s ----> 006.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG 163s ----> 006.out: 163s ++ Molecular properties: 163s --------------------- 163s 163s Charge (e): 163s = 0.0000 163s Dipole Moment (Debye): 163s Origin of the operator (Ang)= 0.0000 0.0000 0.0000 163s X= 0.0000E+00 Y= 0.0000E+00 Z= 0.0000E+00 Total= 0.0000E+00 163s Quadrupole Moment (Debye*Ang): 163s Origin of the operator (Ang)= 0.0000 0.0000 0.0000 163s XX= -1.3581E+00 XY= 0.0000E+00 XZ= 0.0000E+00 YY= -1.3581E+00 163s YZ= 0.0000E+00 ZZ= -6.4120E-01 163s In traceless form (Debye*Ang) 163s XX= -3.5844E-01 XY= 0.0000E+00 XZ= 0.0000E+00 YY= -3.5844E-01 163s YZ= 0.0000E+00 ZZ= 7.1688E-01 163s -- 163s 163s 163s Input file to MOLDEN was generated! 163s 163s ############################################################################### 163s ############################################################################### 163s ### ### 163s ### ### 163s ### WARNING: RunFile label nBas ### 163s ### was used 77 times ### 163s ### ### 163s ### ### 163s ############################################################################### 163s ############################################################################### 163s --- Stop Module: scf at Fri Jan 3 18:40:19 2025 /rc=_RC_ALL_IS_WELL_ --- 163s --- Start Module: check at Fri Jan 3 18:40:19 2025 --- 163s --- Stop Module: check at Fri Jan 3 18:40:19 2025 /rc=_RC_NOT_AVAILABLE_ --- 163s 163s Checking results: 163s 163s Label Value Reference Error Tolerance 163s -------------------------------------------------------------------------------------------- 163s SCF_ITER 3 7 4.000e+00 1.000e-08 Skipped 163s E_SCF -1.868856699798 -1.132536958354 7.363e-01 1.000e-08 Failed 163s MLTPL__2[0] -0.266490652085 -0.214810028522 5.168e-02 1.000e-05 Failed 163s MLTPL__2[3] -0.266490652085 -0.214810028522 5.168e-02 1.000e-05 Failed 163s MLTPL__2[5] 0.53298130417 0.429620057044 1.034e-01 1.000e-05 Failed 163s -------------------------------------------------------------------------------------------- 163s 163s .################################################. 163s .# Results are too different from the reference #. 163s .################################################. 163s 163s Timing: Wall=1.48 User=1.27 System=0.20 163s ----> 009.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffbd11edbf in ??? 163s #1 0x3ffbd11fcc1 in ??? 163s #2 0x2aa3b4c65ff in ??? 163s #3 0x2aa3b39ffeb in ??? 163s #4 0x2aa3b324fef in ??? 163s #5 0x2aa3b320f69 in ??? 163s #6 0x2aa3b243025 in ??? 163s #7 0x2aa3b22c681 in ??? 163s #8 0x2aa3b220d55 in ??? 163s #9 0x2aa3b220101 in main 163s ----> 009.out: 163s Element nr. 60 is NaN 163s Element nr. 61 is NaN 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 136 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:20 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.18 User=0.89 System=0.17 163s ----> 010.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ff8411edbf in ??? 163s #1 0x3ff8411fcc1 in ??? 163s #2 0x2aa1bf465ff in ??? 163s #3 0x2aa1be1ffeb in ??? 163s #4 0x2aa1bcac795 in ??? 163s #5 0x2aa1bca0d55 in ??? 163s #6 0x2aa1bca0101 in main 163s ----> 010.out: 163s ++ Optimization specifications: 163s ---------------------------- 163s 163s SCF Algorithm: Conventional 163s Minimized density differences are used 163s Number of density matrices in core 5 163s Maximum number of NDDO SCF iterations 400 163s Maximum number of HF SCF iterations 400 163s Threshold for SCF energy change 0.10E-08 163s Threshold for density matrix 0.10E-03 163s Threshold for Fock matrix 0.15E-03 163s Threshold for linear dependence 0.10E-08 163s Threshold at which DIIS is turned on 0.15E+00 163s Maximum depth in the DIIS procedure 5 163s Maximum depth in the BFGS Hessian update 30 163s Threshold at which QNR/C2DIIS is turned on 0.75E-01 163s Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-02 163s All orbitals punched on: SCFORB 163s -- 163s 163s Detected guessorb starting orbitals 163s 163s 163s ++ Convergence information 163s SCF iterations: Energy and convergence statistics 163s 163s Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s 163s The total and one-electron energies are shifted by a value of ********** a.u. 163s 163s 1************************************************ 0.00E+00 0.89E-15 0.27+266* 0.29E+01 Infinity None 0. 163s 2************************************************ -0.27+282* 0.47E-14 0.37+282* 0.81E+02 Infinity EDIIS 0. 163s ############################################################################### 163s ############################################################################### 163s ### ### 163s ### ### 163s ### ERROR: WfCtl_SCF: negative two-electron energy ### 163s ### ### 163s ### ### 163s ############################################################################### 163s ############################################################################### 163s Two-electron energy E2V= -2.7135054895+281 163s --- Stop Module: scf at Fri Jan 3 18:40:22 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.18 User=0.90 System=0.17 163s ----> 011.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffa7a1edbf in ??? 163s #1 0x3ffa7a1fcc1 in ??? 163s #2 0x2aa302c65ff in ??? 163s #3 0x2aa3019ffeb in ??? 163s #4 0x2aa30124fef in ??? 163s #5 0x2aa30120f69 in ??? 163s #6 0x2aa30043025 in ??? 163s #7 0x2aa3002c681 in ??? 163s #8 0x2aa30020d55 in ??? 163s #9 0x2aa30020101 in main 163s ----> 011.out: 163s Element nr. 60 is NaN 163s Element nr. 61 is NaN 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 465 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:23 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.54 User=1.22 System=0.20 163s ----> 012.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffba61edbf in ??? 163s #1 0x3ffba61fcc1 in ??? 163s #2 0x2aa02a465ff in ??? 163s #3 0x2aa0291ffeb in ??? 163s #4 0x2aa027ac795 in ??? 163s #5 0x2aa027a0d55 in ??? 163s #6 0x2aa027a0101 in main 163s ----> 012.out: 163s 163s ++ Optimization specifications: 163s ---------------------------- 163s 163s SCF Algorithm: Conventional 163s Minimized density differences are used 163s Number of density matrices in core 5 163s Maximum number of NDDO SCF iterations 20 163s Maximum number of HF SCF iterations 20 163s Threshold for SCF energy change 0.10E-08 163s Threshold for density matrix 0.10E-03 163s Threshold for Fock matrix 0.15E-03 163s Threshold for linear dependence 0.10E-08 163s Threshold at which DIIS is turned on 0.15E+00 163s Maximum depth in the DIIS procedure 5 163s Maximum depth in the BFGS Hessian update 30 163s Threshold at which QNR/C2DIIS is turned on 0.75E-01 163s Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-02 163s All orbitals punched on: SCFORB 163s -- 163s 163s Detected guessorb starting orbitals 163s 163s 163s ++ Convergence information 163s SCF iterations: Energy and convergence statistics 163s 163s Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s 163s The total and one-electron energies are shifted by a value of ********** a.u. 163s 163s 1************************************************ 0.00E+00 0.44E-14 0.28+284* 0.20E+01 Infinity None 0. 163s ############################################################################### 163s ############################################################################### 163s ### ### 163s ### ### 163s ### ERROR: WfCtl_SCF: negative two-electron energy ### 163s ### ### 163s ### ### 163s ############################################################################### 163s ############################################################################### 163s Two-electron energy E2V= -3.9389533250+281 163s --- Stop Module: scf at Fri Jan 3 18:40:25 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.18 User=0.87 System=0.18 163s ----> 014.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ff9431edbf in ??? 163s #1 0x3ff9431fcc1 in ??? 163s #2 0x2aa351c65ff in ??? 163s #3 0x2aa3509ffeb in ??? 163s #4 0x2aa35024fef in ??? 163s #5 0x2aa35020f69 in ??? 163s #6 0x2aa34f43025 in ??? 163s #7 0x2aa34f2c681 in ??? 163s #8 0x2aa34f20d55 in ??? 163s #9 0x2aa34f20101 in main 163s ----> 014.out: 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 105 is NaN 163s Element nr. 106 is NaN 163s Element nr. 107 is NaN 163s Element nr. 108 is NaN 163s Element nr. 109 is NaN 163s Element nr. 110 is NaN 163s Element nr. 120 is NaN 163s Element nr. 121 is NaN 163s Element nr. 122 is NaN 163s Element nr. 123 is NaN 163s Element nr. 124 is NaN 163s Element nr. 125 is NaN 163s Element nr. 136 is NaN 163s Element nr. 137 is NaN 163s Element nr. 138 is NaN 163s Element nr. 139 is NaN 163s Element nr. 140 is NaN 163s Element nr. 141 is NaN 163s Element nr. 153 is NaN 163s Element nr. 154 is NaN 163s Element nr. 155 is NaN 163s Element nr. 156 is NaN 163s Element nr. 157 is NaN 163s Element nr. 158 is NaN 163s Element nr. 171 is NaN 163s Element nr. 172 is NaN 163s Element nr. 173 is NaN 163s Element nr. 174 is NaN 163s Element nr. 175 is NaN 163s Element nr. 176 is NaN 163s Element nr. 190 is NaN 163s Element nr. 191 is NaN 163s Element nr. 192 is NaN 163s Element nr. 193 is NaN 163s Element nr. 194 is NaN 163s Element nr. 195 is NaN 163s Element nr. 210 is NaN 163s Element nr. 211 is NaN 163s Element nr. 212 is NaN 163s ...too many. I give up here. 163s There were a total of 152 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:26 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.16 User=0.88 System=0.16 163s ----> 015.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffa911edbf in ??? 163s #1 0x3ffa911fcc1 in ??? 163s #2 0x2aa0fd465ff in ??? 163s #3 0x2aa0fc1ffeb in ??? 163s #4 0x2aa0faac795 in ??? 163s #5 0x2aa0faa0d55 in ??? 163s #6 0x2aa0faa0101 in main 163s ----> 015.out: 163s 163s ++ Optimization specifications: 163s ---------------------------- 163s 163s SCF Algorithm: Conventional 163s Minimized density differences are used 163s Number of density matrices in core 5 163s Maximum number of NDDO SCF iterations 20 163s Maximum number of HF SCF iterations 20 163s Threshold for SCF energy change 0.10E-08 163s Threshold for density matrix 0.10E-03 163s Threshold for Fock matrix 0.15E-03 163s Threshold for linear dependence 0.10E-08 163s Threshold at which DIIS is turned on 0.15E+00 163s Maximum depth in the DIIS procedure 5 163s Maximum depth in the BFGS Hessian update 30 163s Threshold at which QNR/C2DIIS is turned on 0.75E-01 163s Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-02 163s All orbitals punched on: SCFORB 163s -- 163s 163s Detected guessorb starting orbitals 163s 163s 163s ++ Convergence information 163s SCF iterations: Energy and convergence statistics 163s 163s Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s 163s The total and one-electron energies are shifted by a value of ********** a.u. 163s 163s 1************************************************ 0.00E+00 0.13E-13 0.81+306* 0.82E+01 Infinity None 0. 163s ############################################################################### 163s ############################################################################### 163s ### ### 163s ### ### 163s ### ERROR: WfCtl_SCF: negative two-electron energy ### 163s ### ### 163s ### ### 163s ############################################################################### 163s ############################################################################### 163s Two-electron energy E2V= -2.1705945597+305 163s --- Stop Module: scf at Fri Jan 3 18:40:28 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.28 User=0.95 System=0.19 163s ----> 023.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ff91c1edbf in ??? 163s #1 0x3ff91c1fcc1 in ??? 163s #2 0x2aa1dfc65ff in ??? 163s #3 0x2aa1de9ffeb in ??? 163s #4 0x2aa1de24fef in ??? 163s #5 0x2aa1de20f69 in ??? 163s #6 0x2aa1dd43025 in ??? 163s #7 0x2aa1dd2c681 in ??? 163s #8 0x2aa1dd20d55 in ??? 163s #9 0x2aa1dd20101 in main 163s ----> 023.out: 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 741 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:37 2025 /rc=-6 --- 163s 163s >>> END DO 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.26 User=0.98 System=0.17 163s ----> 025.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ff9261edbf in ??? 163s #1 0x3ff9261fcc1 in ??? 163s #2 0x2aa198c65ff in ??? 163s #3 0x2aa1979ffeb in ??? 163s #4 0x2aa19724fef in ??? 163s #5 0x2aa19720f69 in ??? 163s #6 0x2aa19643025 in ??? 163s #7 0x2aa1962c681 in ??? 163s #8 0x2aa19620d55 in ??? 163s #9 0x2aa19620101 in main 163s ----> 025.out: 163s Element nr. 60 is NaN 163s Element nr. 61 is NaN 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 630 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:39 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.89 User=1.54 System=0.24 163s ----> 026.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffbb31edbf in ??? 163s #1 0x3ffbb31fcc1 in ??? 163s #2 0x2aa259c65ff in ??? 163s #3 0x2aa2589ffeb in ??? 163s #4 0x2aa25824fef in ??? 163s #5 0x2aa25820f69 in ??? 163s #6 0x2aa25737661 in ??? 163s #7 0x2aa2572c557 in ??? 163s #8 0x2aa25720d55 in ??? 163s #9 0x2aa25720101 in main 163s ----> 026.out: 163s All orbitals punched on: SCFORB 163s -- 163s 163s Detected guessorb starting orbitals 163s 163s 163s ++ Convergence information 163s SCF iterations: Energy and convergence statistics 163s 163s Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time 163s Energy Energy Energy Change Delta Norm in Sec. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s 163s The total and one-electron energies are shifted by a value of ********** a.u. 163s 163s 1************************************************ 0.00E+00 0.99E+00* 0.90+298* 0.55E+01 Infinity None 0. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s 2************************************************ 0.25+298* 0.54E+00* 0.30+298* 0.14E+02 Infinity EDIIS 0. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s 3************************************************ 0.51+295* 0.54E+00* 0.30+298* 0.11E-02 Infinity EDIIS 0. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s 4************************************************ 0.17+283* 0.54E+00* 0.30+298* 0.88E-07 Infinity EDIIS 0. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s 5************************************************ 0.76+290* 0.54E+00* 0.30+298* 0.13E-06 Infinity EDIIS 0. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s 6************************************************ -0.76+290* 0.59E-03* 0.42+298* 0.28E-06 Infinity EDIIS 0. 163s FZero call ... 163s ExFac is 1.0000000000000000 163s !!! WARNING !!! 163s NANs encountered 163s 163s The numbers in the array will now be checked. 163s There are 3 elements. 163s Element nr. 1 is NaN 163s Element nr. 2 is NaN 163s Element nr. 3 is NaN 163s There were a total of 3 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:41 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.75 User=1.45 System=0.19 163s ----> 028.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffb5e1edbf in ??? 163s #1 0x3ffb5e1fcc1 in ??? 163s #2 0x2aa3a0465ff in ??? 163s #3 0x2aa39f1ffeb in ??? 163s #4 0x2aa39ea4fef in ??? 163s #5 0x2aa39ea0f69 in ??? 163s #6 0x2aa39dc3025 in ??? 163s #7 0x2aa39dac681 in ??? 163s #8 0x2aa39da0d55 in ??? 163s #9 0x2aa39da0101 in main 163s ----> 028.out: 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 496 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:43 2025 /rc=-6 --- 163s 163s >>> END DO 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=1.82 User=1.52 System=0.18 163s ----> 029.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ff9341edbf in ??? 163s #1 0x3ff9341fcc1 in ??? 163s #2 0x2aa286c65ff in ??? 163s #3 0x2aa2859ffeb in ??? 163s #4 0x2aa28524fef in ??? 163s #5 0x2aa28520f69 in ??? 163s #6 0x2aa28443025 in ??? 163s #7 0x2aa2842c681 in ??? 163s #8 0x2aa28420d55 in ??? 163s #9 0x2aa28420101 in main 163s ----> 029.out: 163s Element nr. 60 is NaN 163s Element nr. 61 is NaN 163s Element nr. 62 is NaN 163s Element nr. 63 is NaN 163s Element nr. 64 is NaN 163s Element nr. 65 is NaN 163s Element nr. 66 is NaN 163s Element nr. 67 is NaN 163s Element nr. 68 is NaN 163s Element nr. 69 is NaN 163s Element nr. 70 is NaN 163s Element nr. 71 is NaN 163s Element nr. 72 is NaN 163s Element nr. 73 is NaN 163s Element nr. 74 is NaN 163s Element nr. 75 is NaN 163s Element nr. 76 is NaN 163s Element nr. 77 is NaN 163s Element nr. 78 is NaN 163s Element nr. 79 is NaN 163s Element nr. 80 is NaN 163s Element nr. 81 is NaN 163s Element nr. 82 is NaN 163s Element nr. 83 is NaN 163s Element nr. 84 is NaN 163s Element nr. 85 is NaN 163s Element nr. 86 is NaN 163s Element nr. 87 is NaN 163s Element nr. 88 is NaN 163s Element nr. 89 is NaN 163s Element nr. 90 is NaN 163s Element nr. 91 is NaN 163s Element nr. 92 is NaN 163s Element nr. 93 is NaN 163s Element nr. 94 is NaN 163s Element nr. 95 is NaN 163s Element nr. 96 is NaN 163s Element nr. 97 is NaN 163s Element nr. 98 is NaN 163s Element nr. 99 is NaN 163s Element nr. 100 is NaN 163s ...too many. I give up here. 163s There were a total of 210 NANs 163s --- Stop Module: scf at Fri Jan 3 18:40:45 2025 /rc=-6 --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=2.04 User=1.75 System=0.17 163s ----> 601.err: 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s :390: SyntaxWarning: invalid escape sequence '\.' 163s :399: SyntaxWarning: invalid escape sequence '\.' 163s :410: SyntaxWarning: invalid escape sequence '\d' 163s :702: SyntaxWarning: invalid escape sequence '\s' 163s Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG 163s [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ 163s 163s Program aborted. Backtrace: 163s #0 0x3ffb641edbf in ??? 163s #1 0x3ffb641fcc1 in ??? 163s #2 0x2aa2eb6eedf in ??? 163s #3 0x2aa2ea8fd0b in ??? 163s #4 0x2aa2eb48273 in ??? 163s #5 0x2aa2eb486ef in ??? 163s #6 0x2aa2eb4180d in ??? 163s #7 0x2aa2eb3f4af in ??? 163s #8 0x2aa2ea3aba1 in ??? 163s #9 0x2aa2e9480f7 in ??? 163s #10 0x2aa2e9268e9 in ??? 163s #11 0x2aa2e91a911 in main 163s ----> 601.out: 163s Maximum number of SX iterations 100 163s Threshold for RASSCF energy 0.100E-07 163s Threshold for max MO rotation 0.100E+00 163s Threshold for max BLB element 0.100E-03 163s Level shift parameter 0.500E+00 163s Make Quasi-Newton update 163s -- 163s 163s Orbitals from runfile: guessorb orbitals 163s The MO-coefficients are taken from guessorb on runfile 163s 163s Total molecular charge 0.00 163s 163s ************************************************************************************************************************ 163s * * 163s * Wave function control section * 163s * * 163s ************************************************************************************************************************ 163s 163s 163s RASSCF iterations: Energy and convergence statistics 163s ---------------------------------------------------- 163s 163s Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime 163s iter iter root energy change param element value shift minimum type update hh:mm:ss 163s ############################################################################### 163s ############################################################################### 163s ### ### 163s ### ### 163s ### ERROR: Making explicit Hamiltonian failed. ### 163s ### ### 163s ### ### 163s ############################################################################### 163s ############################################################################### 163s An unforeseen catastrophic failure occurred 163s in the CI solver. The size of the explicit 163s part of the CI Hamiltonian matrix was not 163s sufficient. Suggested fix: Change the size 163s by adding 'SDAV=XXXXX' to the rasscf input. 163s XXXXX is some integer at least 4397015202492 163s Sorry about this. Consider telling the 163s Molcas group about this failure. 163s --- Stop Module: rasscf at Fri Jan 3 18:40:57 2025 /rc=-6 --- 163s --- Module rasscf spent 9 seconds --- 163s 163s .########################. 163s .# Non-zero return code #. 163s .########################. 163s 163s Timing: Wall=11.19 User=1.56 System=0.78 163s autopkgtest [18:40:57]: test testsuite.sh: -----------------------] 164s autopkgtest [18:40:58]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 164s testsuite.sh FAIL non-zero exit status 1 164s autopkgtest [18:40:58]: @@@@@@@@@@@@@@@@@@@@ summary 164s testsuite.sh FAIL non-zero exit status 1 182s nova [W] Using flock in prodstack6-s390x 182s Creating nova instance adt-plucky-s390x-openmolcas-20250103-183814-juju-7f2275-prod-proposed-migration-environment-2-bca141a3-029a-4fea-99c4-a82171eb16a3 from image adt/ubuntu-plucky-s390x-server-20250103.img (UUID 9816a864-89cd-473a-b7ab-55eae81bf00a)... 182s nova [W] Timed out waiting for 61050e89-f54e-4500-bab9-51be74b60c3c to get deleted.