Gaussian 16 GINC-BORG016 MSIDRO Title ES64L-G16RevB.01 8-Aug-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 27 27 C1[X(C5H5N)] C1[X(C5H5N)] RB3LYP Gen FOpt #p opt freq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 74.06020000000001 0 1 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:2.257,.0074,-.5505;-1.6187,-.0207,-.5513;-.911,-1.2627,-.5514;.4331,-1.2807,-.5512;-.9953,1.1129,-.5509;.4869,1.1552,-.5506;1.1717,.002,-.5508;-1.4657,-2.1951,-.5516;.9717,-2.223,-.5513;-1.5609,2.0383,-.5508;1.0081,2.107,-.5503; /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/68560/Gau-2229420.inp" -scrdir="/tmp/jobs/msidro/68560/" nprocshared=32 mem=128GB #p opt freq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(S 1/18=20,19=15,26=3,38=1,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 1 14 12 12 12 12 12 1 1 1 1 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 5 5 6 6 7 3 5 4 8 7 9 6 10 7 11 1.0853 1.4295 1.2937 1.3442 1.0849 1.4802 1.0854 1.4828 1.0846 1.3412 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 2 2 4 3 3 7 2 2 6 5 5 7 1 1 4 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 4 8 8 7 9 9 6 10 10 7 11 11 4 6 6 121.5175 120.442 119.5761 119.9819 119.1668 120.5187 120.3145 120.4424 119.7592 119.7984 119.0682 120.3396 120.5922 120.2191 120.4179 119.363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 5 5 3 3 2 2 8 8 3 3 9 9 2 2 10 10 5 5 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 3 5 5 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 7 4 8 6 10 7 9 7 9 1 6 1 6 7 11 7 11 1 4 1 4 -0.0061 179.9915 0.0031 -179.9979 0.0033 -179.9985 -179.9943 0.0039 179.9918 0.0022 -0.0064 -179.996 0.0025 179.9978 -179.9965 -0.0012 -179.9946 -0.0051 0.01 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 1.06D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Berny optimization. local minimum Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01445 0.01466 0.01782 0.01935 0.02045 0.02145 0.02453 0.02571 0.11165 0.15377 0.16003 0.16054 0.16454 0.21234 0.22123 0.25247 0.27215 0.35203 0.35348 0.35367 0.35394 0.35446 0.35547 0.44062 0.51992 0.55210 0.62295 -5.29500895e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.05287 2.53586 2.53612 2.63876 2.05742 2.63706 2.05141 2.63867 2.05745 2.63729 2.05139 2.04494 2.15806 2.02848 2.09665 2.06809 2.09793 2.11717 2.15817 2.02824 2.09677 2.06791 2.09782 2.11746 2.10686 2.10712 2.06921 0.00002 -3.14156 -0.00004 -3.14156 0.00001 -3.14158 3.14158 -0.00001 3.14158 -0.00002 -0.00001 3.14157 0.00003 -3.14156 3.14155 -0.00004 3.14159 0.00000 -0.00001 3.14159 0.00001 0.00002 -0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00008 -0.00001 0.00000 -0.00001 0.00012 0.00000 -0.00011 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00006 0.00002 0.00004 0.00002 0.00008 -0.00010 0.00007 -0.00006 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00013 -0.00012 -0.00009 0.00005 0.00008 0.00002 -0.00019 0.00000 -0.00007 0.00002 0.00003 0.00001 -0.00009 0.00008 -0.00012 0.00003 0.00009 -0.00002 0.00007 -0.00005 0.00004 -0.00000 -0.00004 0.00001 -0.00008 0.00006 -0.00005 -0.00009 0.00010 -0.00008 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00005 0.00004 0.00005 -0.00007 -0.00009 0.00011 0.00010 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00010 -0.00015 -0.00017 0.00004 0.00008 0.00001 -0.00007 0.00001 -0.00018 0.00002 0.00005 0.00003 -0.00012 0.00008 -0.00012 0.00000 0.00012 -0.00008 0.00009 -0.00001 0.00006 0.00008 -0.00014 0.00008 -0.00014 0.00006 -0.00004 -0.00008 0.00009 -0.00008 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00005 0.00004 0.00005 -0.00007 -0.00008 0.00010 0.00009 0.00001 -0.00000 0.00002 0.00001 2.05289 2.53596 2.53597 2.63859 2.05746 2.63714 2.05142 2.63860 2.05745 2.63711 2.05141 2.04499 2.15809 2.02837 2.09673 2.06797 2.09793 2.11728 2.15809 2.02834 2.09676 2.06797 2.09789 2.11732 2.10694 2.10698 2.06927 -0.00002 3.14154 0.00005 3.14155 -0.00001 3.14158 -3.14158 0.00001 -3.14157 0.00003 0.00002 -3.14157 -0.00004 3.14154 -3.14153 0.00005 -3.14159 -0.00000 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000021 0.000396 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.031902e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 5 5 6 6 7 3 5 4 8 7 9 6 10 7 11 1.0863 1.3419 1.3421 1.3964 1.0887 1.3955 1.0856 1.3963 1.0888 1.3956 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 2 2 4 3 3 7 2 2 6 5 5 7 1 1 4 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 4 8 8 7 9 9 6 10 10 7 11 11 4 6 6 117.1663 123.6476 116.2234 120.129 118.4928 120.2026 121.3046 123.6541 116.2097 120.1362 118.4824 120.1961 121.3215 120.7143 120.7289 118.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 3 3 2 2 8 8 3 3 9 9 2 2 10 10 5 5 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 3 5 5 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 4 8 6 10 7 9 7 9 1 6 1 6 7 11 7 11 1 4 1 0.001 180.0021 -0.0021 180.0018 0.0006 180.0006 -180.0005 -0.0005 -180.0008 -0.0011 -0.0008 -180.0012 0.0015 180.0019 -180.0025 -0.0021 -180.0002 0.0002 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 3 4 5 6 7 1 8 9 10 11 2 6-31g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 11 11 11 1.00e+00 60 F Grimme-D3 -0.0045753217 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:2.257,.0074,-.5505;-1.6187,-.0207,-.5513;-.911,-1.2627,-.5514;.4331,-1.2807,-.5512;-.9953,1.1129,-.5509;.4869,1.1552,-.5506;1.1717,.002,-.5508;-1.4657,-2.1951,-.5516;.9717,-2.223,-.5513;-1.5609,2.0383,-.5508;1.0081,2.107,-.5503; 0.000000 3.875802 0.000000 3.413119 1.429477 0.000000 2.232893 2.407796 1.344221 0.000000 3.435053 1.293707 2.377095 2.787409 0.000000 2.109668 2.411699 2.792913 2.436494 1.482804 0.000000 1.085313 2.790492 2.436618 1.480152 2.435157 1.341201 0.000000 4.325448 2.179776 1.084925 2.107503 3.341278 3.877777 3.432656 0.000000 2.574234 3.400044 2.113465 1.085366 3.872637 3.412809 2.233971 2.437560 0.000000 4.324455 2.059811 3.364368 3.871924 1.084559 2.230101 3.407876 4.234470 4.957090 0.000000 2.442964 3.380412 3.877863 3.436151 2.236481 1.085160 2.111348 4.962636 4.330153 2.569918 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:-.1505,2.4675,.0001;.0255,-1.4043,0;1.2396,-.6497,0;1.2063,.6941,0;-1.1311,-.8246,0;-1.2299,.6549,0;-.1037,1.3832,0;2.1925,-1.1684,.0001;2.1273,1.2683,0;-2.0342,-1.4251,0;-2.2009,1.1394,0; 5.8006848 5.7397754 2.8850347 -14.32788 -10.22294 -10.21438 -10.19792 -10.19146 -10.18912 -0.92533 -0.79155 -0.75522 -0.61919 -0.61173 -0.51650 -0.46927 -0.46364 -0.42590 -0.39426 -0.38689 -0.35635 -0.28188 -0.26001 -0.24585 -0.01962 -0.00806 0.11029 0.14119 0.14908 0.15759 0.18229 0.18831 0.23244 0.28077 0.30983 0.33591 0.44094 0.45249 0.51536 0.52839 0.56596 0.58153 0.58820 0.59872 0.59903 0.63688 0.64629 0.65834 0.68778 0.69187 0.81136 0.81929 0.84178 0.84826 0.85002 0.88203 0.91545 0.92920 0.96125 1.02616 1.07679 1.10362 1.16770 1.20218 1.25671 1.31181 1.38980 1.39750 1.40775 1.42869 1.44069 1.50862 1.66566 1.73090 1.75613 1.85247 1.89369 1.90853 1.92217 1.95313 1.95888 1.97605 2.08565 2.10255 2.14016 2.29300 2.31530 2.32428 2.36575 2.38523 2.41083 2.41404 2.43056 2.47584 2.49447 2.51941 2.54077 2.59691 2.59896 2.65946 2.73331 2.73877 2.83565 2.97674 3.02969 3.14500 3.24163 3.24944 3.31722 3.41647 3.51202 3.89010 1-A. -0.1726 2.7372 0.0002 2.7426 -27.2779 -35.5830 -36.9557 0.4850 0.0002 -0.0001 5.9943 -2.3108 -3.6835 0.4850 0.0002 -0.0001 0.8045 17.1920 0.0001 -1.1305 -2.1755 0.0006 -0.1712 -1.0484 0.0009 -0.0003 -246.9525 -276.4471 -36.8435 0.1509 0.0015 2.0256 0.0007 0.0002 0.0001 -78.5959 -57.8620 -54.6091 -0.0006 0.0003 0.2541 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:2.2617,-.0293,-.5506;-1.6322,-.0662,-.5513;-.9218,-1.2047,-.5514;.4739,-1.2458,-.5512;-.9436,1.0857,-.5509;.4511,1.1535,-.5507;1.1754,-.0394,-.5508;-1.4958,-2.1299,-.5517;.9922,-2.1996,-.5513;-1.5353,1.9996,-.5508;.9509,2.1171,-.5504; 0.000000 3.894076 0.000000 3.393608 1.341921 0.000000 2.162409 2.413941 1.396371 0.000000 3.393659 1.342059 2.290502 2.728561 0.000000 2.162674 2.414093 2.728742 2.399365 1.396324 0.000000 1.086332 2.807744 2.399237 1.395471 2.399173 1.395593 0.000000 4.304795 2.068154 1.088739 2.159031 3.262640 3.817175 3.391942 0.000000 2.514373 3.382138 2.157174 1.085557 3.813203 3.396484 2.167944 2.488964 0.000000 4.305038 2.068135 3.262530 3.817004 1.088754 2.159077 3.391986 4.129700 4.901207 0.000000 2.515003 3.382225 3.813366 3.396563 2.157056 1.085548 2.168223 4.901361 4.316954 2.488932 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:-.0022,2.4723,0;.0015,-1.4218,0;1.146,-.7212,0;1.199,.6742,0;-1.1445,-.7233,0;-1.2004,.6719,0;-.0013,1.386,0;2.0662,-1.303,0;2.1572,1.1843,0;-2.0635,-1.3072,0;-2.1597,1.1799,0; 6.0160573 5.8025452 2.9536863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 1.01D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11. 1 -6.79058095e-02 1.07688144e+00 8.12414163e-05 1 2 3 4 5 6 7 8 9 10 11 1 7 6 6 6 6 6 1 1 1 1 0.000563768 -0.002881173 -0.000007147 -0.016658959 -0.054277097 -0.000006674 -0.026745570 0.048512840 0.000003741 0.044694615 0.029519601 0.000014097 0.060750627 -0.002581014 0.000007219 -0.046791316 0.028817125 -0.000008772 -0.004640765 -0.056195478 -0.000001559 -0.008342048 0.004742902 -0.000004450 0.002079916 0.000611831 0.000000955 -0.003096368 0.001595328 -0.000000706 -0.001813901 0.002135135 0.000003296 0.060750627 0.024110459 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -248.301695240532 -248.301695582245 -0.000000341712 -248.301695581617 0.000000000628 -248.301695621313 -0.000000039696 -248.301695622184 -0.000000000871 -248.301695622287 -0.000000000102 -248.301695622294 -0.000000000007 -248.301695622294 -0.000000000000 -248.301695622 8 2.465406404794e+02 -9.878051447502e+02 2.873035287547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17161864721 LenY= 17161851055 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT648.400S Fri Aug 8 17:06:31 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 H N C C C C C H H H H 0.128117 -0.420755 0.032076 -0.103564 0.060173 -0.120297 -0.076688 0.132231 0.120915 0.130342 0.117450 -0.00000 -14.32747 -10.21483 -10.21482 -10.19876 -10.18921 -10.18919 -0.93555 -0.79695 -0.75489 -0.62261 -0.62030 -0.51979 -0.47199 -0.46171 -0.42075 -0.39580 -0.39326 -0.35618 -0.28375 -0.25871 -0.25554 -0.02146 -0.00718 0.10781 0.14755 0.15130 0.16613 0.18809 0.19141 0.24405 0.30197 0.32419 0.32556 0.45509 0.46047 0.51691 0.53950 0.58784 0.58960 0.59762 0.59929 0.60462 0.61339 0.64366 0.65749 0.67290 0.69071 0.81286 0.82065 0.83725 0.83974 0.85136 0.86908 0.92045 0.92678 0.96968 1.03699 1.07136 1.10949 1.16842 1.20503 1.25302 1.29657 1.38659 1.39810 1.40720 1.44284 1.45818 1.48643 1.70258 1.75284 1.78019 1.81691 1.89310 1.91916 1.96523 1.96777 1.99487 2.00415 2.08364 2.12586 2.13548 2.30975 2.32260 2.32566 2.37391 2.38301 2.40738 2.41815 2.44537 2.48593 2.48862 2.51039 2.53383 2.59289 2.61013 2.69242 2.73944 2.74866 2.85221 2.98924 3.04251 3.19783 3.23755 3.24388 3.32137 3.40966 3.52961 3.91563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 H N C C C C C H H H H 0.129019 -0.404415 0.038163 -0.104814 0.038110 -0.104797 -0.073895 0.120281 0.121024 0.120278 0.121046 -0.00000 -1.07530009e-03 1.13446400e+00 -3.99810179e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0027 2.8835 -0.0000 2.8835 -27.9384 -35.6009 -36.8429 0.0076 -0.0001 0.0000 5.5223 -2.1402 -3.3822 0.0076 -0.0001 0.0000 0.0025 17.5158 0.0000 -0.0186 -1.2237 0.0000 0.0014 -1.0056 -0.0000 0.0000 -241.3498 -275.8494 -36.6711 -0.0090 -0.0007 0.0494 0.0003 -0.0001 -0.0000 -77.8867 -55.9763 -54.3874 -0.0001 -0.0002 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -248.3016956 3.409E-9 3.073E-5 -1.5906432,4.1051947,-2.5145515,-0.0543873,0.0001858,0.0014744 C01 [X(C5H5N1)] 1.1344133 0.0107778 0.0001994 0.000005767 0.000015880 0.000000044 0.000031993 0.000063914 -0.000002342 0.000096795 -0.000003032 -0.000001999 -0.000045211 -0.000018702 0.000000105 0.000005823 -0.000043213 0.000006691 -0.000037268 -0.000063047 -0.000000587 -0.000053140 0.000056088 -0.000000937 -0.000017317 -0.000005585 0.000001156 -0.000006618 -0.000008384 0.000000552 0.000004788 0.000005732 -0.000002236 0.000014387 0.000000349 -0.000000445 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:2.2617,-.0293,-.5506;-1.6322,-.0662,-.5513;-.9218,-1.2047,-.5514;.4739,-1.2458,-.5512;-.9436,1.0857,-.5509;.4511,1.1535,-.5507;1.1754,-.0394,-.5508;-1.4958,-2.1299,-.5517;.9922,-2.1996,-.5513;-1.5353,1.9996,-.5508;.9509,2.1171,-.5504; Gaussian 16 GINC-BORG016 MSIDRO Title ES64L-G16RevB.01 27 C1[X(C5H5N)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:2.2617,-.0293,-.5506;-1.6322,-.0662,-.5513;-.9218,-1.2047,-.5514;.4739,-1.2458,-.5512;-.9436,1.0857,-.5509;.4511,1.1535,-.5507;1.1754,-.0394,-.5508;-1.4958,-2.1299,-.5517;.9922,-2.1996,-.5513;-1.5353,1.9996,-.5508;.9509,2.1171,-.5504; Title Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 1 14 12 12 12 12 12 1 1 1 1 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 1 1 1 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68560/Gau-2229423.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 5 5 6 6 7 3 5 4 8 7 9 6 10 7 11 1.0863 1.3419 1.3421 1.3964 1.0887 1.3955 1.0856 1.3963 1.0888 1.3956 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 2 2 4 3 3 7 2 2 6 5 5 7 1 1 4 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 4 8 8 7 9 9 6 10 10 7 11 11 4 6 6 117.1663 123.6476 116.2234 120.129 118.4928 120.2026 121.3046 123.6541 116.2097 120.1362 118.4824 120.1961 121.3215 120.7143 120.7289 118.5568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 5 5 3 3 2 2 8 8 3 3 9 9 2 2 10 10 5 5 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 3 5 5 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 7 4 8 6 10 7 9 7 9 1 6 1 6 7 11 7 11 1 4 1 4 0.001 -179.9979 -0.0021 -179.9982 0.0006 -179.9994 179.9995 -0.0005 179.9992 -0.0011 -0.0008 179.9988 0.0015 -179.9981 179.9975 -0.0021 179.9998 0.0002 -0.0006 179.9998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01628 0.01781 0.02330 0.02667 0.02938 0.03085 0.03613 0.03930 0.10605 0.11328 0.12103 0.13155 0.13486 0.19403 0.20870 0.22622 0.28068 0.35270 0.35339 0.36138 0.36309 0.36379 0.42127 0.43795 0.47459 0.50395 0.54647 Angle between quadratic step and forces= 31.65 degrees. 1 2 0.00009847 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.05287 2.53586 2.53612 2.63876 2.05742 2.63706 2.05141 2.63867 2.05745 2.63729 2.05139 2.04494 2.15806 2.02848 2.09665 2.06809 2.09793 2.11717 2.15817 2.02824 2.09677 2.06791 2.09782 2.11746 2.10686 2.10712 2.06921 0.00002 -3.14156 -0.00004 -3.14156 0.00001 -3.14158 3.14158 -0.00001 3.14158 -0.00002 -0.00001 3.14157 0.00003 -3.14156 3.14155 -0.00004 3.14159 0.00000 -0.00001 3.14159 0.00001 0.00002 -0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00017 -0.00017 0.00004 0.00006 0.00001 -0.00008 0.00001 -0.00017 0.00002 0.00005 0.00003 -0.00014 0.00011 -0.00013 -0.00000 0.00013 -0.00008 0.00010 -0.00002 0.00005 0.00010 -0.00015 0.00009 -0.00016 0.00007 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00009 -0.00017 -0.00017 0.00004 0.00006 0.00001 -0.00008 0.00001 -0.00017 0.00002 0.00005 0.00003 -0.00014 0.00011 -0.00013 -0.00000 0.00013 -0.00008 0.00010 -0.00002 0.00005 0.00010 -0.00015 0.00009 -0.00016 0.00007 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00004 0.00000 -0.00000 0.00001 0.00000 2.05289 2.53596 2.53596 2.63859 2.05746 2.63712 2.05141 2.63859 2.05746 2.63712 2.05141 2.04499 2.15809 2.02834 2.09675 2.06796 2.09793 2.11729 2.15809 2.02834 2.09675 2.06796 2.09792 2.11731 2.10695 2.10696 2.06927 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000021 0.000424 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.176849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 5 5 6 6 7 3 5 4 8 7 9 6 10 7 11 1.0863 1.3419 1.3421 1.3964 1.0887 1.3955 1.0856 1.3963 1.0888 1.3956 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 2 2 4 3 3 7 2 2 6 5 5 7 1 1 4 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 4 8 8 7 9 9 6 10 10 7 11 11 4 6 6 117.1663 123.6476 116.2234 120.129 118.4928 120.2026 121.3046 123.6541 116.2097 120.1362 118.4824 120.1961 121.3215 120.7143 120.7289 118.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 3 3 2 2 8 8 3 3 9 9 2 2 10 10 5 5 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 3 5 5 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 4 8 6 10 7 9 7 9 1 6 1 6 7 11 7 11 1 4 1 0.001 180.0021 -0.0021 180.0018 0.0006 -179.9994 -180.0005 -0.0005 179.9992 -0.0011 -0.0008 179.9988 0.0015 180.0019 -180.0025 -0.0021 179.9998 0.0002 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0045335678 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 3.894076 0.000000 3.393608 1.341921 0.000000 2.162409 2.413941 1.396371 0.000000 3.393659 1.342059 2.290502 2.728561 0.000000 2.162674 2.414093 2.728742 2.399365 1.396324 0.000000 1.086332 2.807744 2.399237 1.395471 2.399173 1.395593 0.000000 4.304795 2.068154 1.088739 2.159031 3.262640 3.817175 3.391942 0.000000 2.514373 3.382138 2.157174 1.085557 3.813203 3.396484 2.167944 2.488964 0.000000 4.305038 2.068135 3.262530 3.817004 1.088754 2.159077 3.391986 4.129700 4.901207 0.000000 2.515003 3.382225 3.813366 3.396563 2.157056 1.085548 2.168223 4.901361 4.316954 2.488932 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:7,4,6,3,5,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nHN2C3C3C3C3C3HHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s4;s5;s6;/rC:-.0022,2.4723,0;.0015,-1.4218,0;1.146,-.7212,0;1.199,.6742,0;-1.1445,-.7233,0;-1.2004,.6719,0;-.0013,1.386,0;2.0662,-1.303,0;2.1572,1.1843,0;-2.0635,-1.3072,0;-2.1597,1.1799,0; 6.0160573 5.8025452 2.9536863 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 1.01D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -248.301695622293 -248.301695622 1 2.465406404360e+02 -9.878051441035e+02 2.873035281513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17161864721 LenY= 17161851055 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3244 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47925018. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 17179869184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 5.13D-15 2.78D-09 XBig12= 8.06D+01 6.02D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.13D-15 2.78D-09 XBig12= 1.57D+01 9.53D-01. 33 vectors produced by pass 2 Test12= 5.13D-15 2.78D-09 XBig12= 1.09D-01 7.77D-02. 33 vectors produced by pass 3 Test12= 5.13D-15 2.78D-09 XBig12= 1.72D-04 3.14D-03. 33 vectors produced by pass 4 Test12= 5.13D-15 2.78D-09 XBig12= 1.77D-07 8.67D-05. 24 vectors produced by pass 5 Test12= 5.13D-15 2.78D-09 XBig12= 2.23D-10 3.05D-06. 3 vectors produced by pass 6 Test12= 5.13D-15 2.78D-09 XBig12= 1.45D-13 1.03D-07. 1 vectors produced by pass 7 Test12= 5.13D-15 2.78D-09 XBig12= 9.40D-17 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 193 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.084 0.009 84.622 -0.000 0.000 24.980 113.142 0.001 109.411 0.000 0.000 31.570 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT364.100S Fri Aug 8 17:06:43 2025 -14.32747 -10.21483 -10.21482 -10.19876 -10.18921 -10.18919 -0.93555 -0.79695 -0.75489 -0.62261 -0.62030 -0.51979 -0.47199 -0.46171 -0.42075 -0.39580 -0.39326 -0.35618 -0.28375 -0.25871 -0.25554 -0.02146 -0.00718 0.10781 0.14755 0.15130 0.16613 0.18809 0.19141 0.24405 0.30197 0.32419 0.32556 0.45509 0.46047 0.51691 0.53950 0.58784 0.58960 0.59762 0.59929 0.60462 0.61339 0.64366 0.65749 0.67290 0.69071 0.81286 0.82065 0.83725 0.83974 0.85136 0.86908 0.92045 0.92678 0.96968 1.03699 1.07136 1.10949 1.16842 1.20503 1.25302 1.29657 1.38659 1.39810 1.40720 1.44284 1.45818 1.48643 1.70258 1.75284 1.78019 1.81691 1.89310 1.91916 1.96523 1.96777 1.99487 2.00415 2.08364 2.12586 2.13548 2.30975 2.32260 2.32566 2.37391 2.38301 2.40738 2.41815 2.44537 2.48593 2.48862 2.51039 2.53383 2.59289 2.61013 2.69242 2.73944 2.74866 2.85221 2.98924 3.04251 3.19783 3.23755 3.24388 3.32137 3.40966 3.52961 3.91563 1-A. 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