Gaussian 09 GINC-KIMIK2025 CBGUSER 000289921 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.1567 0 1 AuxInfo=1/0/N:9,7,10,11,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s3s4;s4;s1s5;s7;s3s9;s2s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3092.inp" -scrdir="/scratch/" chk=000289921.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 5 5 7 7 8 9 9 10 11 6 8 11 6 10 5 6 7 8 11 9 12 13 10 14 15 16 1.7518 1.7438 1.2124 1.3501 1.3531 1.4533 1.4226 1.4054 1.3626 1.4814 1.3914 1.0889 1.0845 1.4172 1.0888 1.0969 1.1019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 6 6 5 5 6 4 4 8 1 1 3 4 4 9 1 1 5 7 7 10 3 3 9 2 2 5 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 10 6 7 7 8 11 11 3 4 4 9 12 12 5 13 13 10 14 14 9 15 15 5 16 16 92.0963 115.8656 111.7418 131.1581 117.1001 113.139 123.0787 123.7823 123.9004 110.5259 125.5738 118.379 120.7448 120.8762 112.497 121.0355 126.4675 120.0294 120.5612 119.4095 123.0522 116.1624 120.7855 122.5434 121.7765 115.68 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|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 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 8 8 6 6 10 10 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 7 7 14 14 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 8 8 6 6 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 3 4 5 13 1 4 9 15 8 11 8 11 1 3 1 3 9 12 9 12 1 13 1 13 2 16 2 16 10 14 10 14 3 15 3 15 -179.9986 0.0017 -0.0023 179.9977 179.9994 -0.001 0.0008 179.9981 -0.001 179.9991 179.9974 -0.0025 -0.0008 179.9996 -179.9994 0.0009 -179.999 0.0013 -0.0007 179.9996 0.0023 -179.9977 -179.9978 0.0022 179.963 -0.0857 -0.0369 179.9143 0.0006 -179.9997 -179.9997 0.0 -0.0007 -179.9979 179.9996 0.0024 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|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 3.00e-01 1.00e-07 1.00e-06 89 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16535 LenC2= 3050 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.77D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01013 0.01465 0.01632 0.01677 0.01796 0.01960 0.01974 0.02043 0.02049 0.02121 0.02184 0.02243 0.07178 0.13363 0.15991 0.16000 0.16008 0.16044 0.18429 0.21374 0.22139 0.23514 0.24542 0.24911 0.25205 0.26494 0.28457 0.33009 0.34026 0.34853 0.34946 0.35418 0.35845 0.36830 0.38270 0.42130 0.44029 0.45864 0.50226 0.51910 0.53584 0.87040 RFO step: Lambda=-5.51431251D-05 EMin= 1.01263669D-02 1 2 3 0.00268045 0.00001633 0.00000000 0.00001729 0.00000932 0.00000932 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.45873 3.37429 2.38711 2.54439 2.57608 2.75808 2.70966 2.68592 2.63143 2.78896 2.66387 2.06923 2.06046 2.68591 2.06749 2.06882 2.11550 1.55912 2.02252 1.96559 2.29245 2.02514 1.96185 2.18343 2.13792 2.13285 1.94049 2.20985 2.06952 2.11258 2.10108 1.99773 2.09123 2.19422 2.09240 2.10802 2.08276 2.14694 2.02472 2.11153 2.17622 2.10082 2.00601 3.14153 -0.00008 0.00023 3.14155 3.14159 0.00001 -0.00002 3.14158 0.00024 -3.14140 -3.14146 0.00008 -0.00007 3.14150 -3.14157 0.00000 -3.14149 0.00010 -0.00001 3.14157 -0.00031 3.14156 3.14133 0.00002 -3.13200 -0.00879 0.00953 3.13274 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00036 -0.00119 -0.00163 -0.00107 0.00049 -0.00057 -0.00052 -0.00034 -0.00089 0.00000 -0.00044 -0.00017 -0.00027 -0.00037 -0.00014 -0.00001 -0.00072 -0.00001 0.00005 0.00017 -0.00024 0.00007 0.00003 -0.00016 0.00013 0.00032 -0.00044 0.00012 -0.00002 0.00002 0.00000 0.00024 -0.00001 -0.00023 0.00004 -0.00013 0.00010 -0.00026 0.00005 0.00021 -0.00044 -0.00015 0.00061 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00068 0.00063 -0.00068 0.00063 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 0.00000 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 0.00299 -0.00519 -0.00194 -0.00295 0.00152 -0.00225 -0.00178 -0.00102 -0.00236 -0.00006 -0.00116 -0.00064 -0.00106 -0.00112 -0.00056 -0.00005 -0.00295 -0.00010 0.00040 0.00121 -0.00123 0.00003 -0.00037 -0.00047 0.00084 0.00163 -0.00215 0.00052 -0.00013 0.00024 -0.00011 0.00142 0.00023 -0.00165 0.00057 -0.00131 0.00074 -0.00139 -0.00009 0.00148 -0.00270 -0.00223 0.00521 0.00006 0.00007 -0.00022 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00025 -0.00020 -0.00013 -0.00008 0.00008 0.00010 -0.00001 0.00000 -0.00011 -0.00010 0.00001 0.00002 0.00031 0.00003 0.00026 -0.00002 -0.00944 0.00877 -0.00938 0.00883 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00298 -0.00519 -0.00194 -0.00295 0.00152 -0.00225 -0.00178 -0.00102 -0.00236 -0.00006 -0.00116 -0.00064 -0.00106 -0.00112 -0.00056 -0.00005 -0.00295 -0.00010 0.00040 0.00121 -0.00123 0.00003 -0.00037 -0.00047 0.00084 0.00163 -0.00215 0.00052 -0.00013 0.00024 -0.00011 0.00142 0.00023 -0.00165 0.00057 -0.00131 0.00074 -0.00139 -0.00009 0.00148 -0.00274 -0.00227 0.00516 0.00006 0.00007 -0.00022 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00025 -0.00020 -0.00013 -0.00008 0.00008 0.00010 -0.00001 0.00000 -0.00011 -0.00010 0.00001 0.00002 0.00031 0.00003 0.00026 -0.00002 -0.00944 0.00877 -0.00938 0.00883 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 3.46171 3.36910 2.38517 2.54143 2.57760 2.75584 2.70788 2.68490 2.62907 2.78889 2.66271 2.06859 2.05940 2.68480 2.06694 2.06877 2.11255 1.55902 2.02293 1.96680 2.29122 2.02517 1.96148 2.18296 2.13875 2.13447 1.93834 2.21038 2.06939 2.11282 2.10098 1.99915 2.09147 2.19257 2.09297 2.10671 2.08351 2.14555 2.02463 2.11301 2.17347 2.09854 2.01117 3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14144 -0.00002 0.00016 3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001626 0.000375 0.009539 0.002682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.759025e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 5 5 7 7 8 9 9 10 11 6 8 11 6 10 5 6 7 8 11 9 12 13 10 14 15 16 1.8303 1.7856 1.2632 1.3464 1.3632 1.4595 1.4339 1.4213 1.3925 1.4759 1.4097 1.095 1.0903 1.4213 1.0941 1.0948 1.1195 -DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0016|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 6 6 5 5 6 4 4 8 1 1 3 4 4 9 1 1 5 7 7 10 3 3 9 2 2 5 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 10 6 7 7 8 11 11 3 4 4 9 12 12 5 13 13 10 14 14 9 15 15 5 16 16 89.3309 115.8819 112.6202 131.3479 116.0319 112.4054 125.101 122.4935 122.203 111.1818 126.6152 118.5749 121.0418 120.3833 114.4617 119.8189 125.7195 119.8856 120.7807 119.3336 123.0104 116.008 120.9816 124.688 120.3679 114.9357 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 8 8 6 6 10 10 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 7 7 14 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 6 6 8 8 6 6 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 3 4 5 13 1 4 9 15 8 11 8 11 1 3 1 3 9 12 9 12 1 13 1 13 2 16 2 16 10 14 10 14 3 15 3 179.9963 -0.0047 0.0131 -180.0022 179.9996 0.0008 -0.0012 -180.0007 0.014 180.0111 180.0075 0.0046 -0.0042 -180.0052 -179.9987 0.0002 180.0059 0.0057 -0.0008 -180.001 -0.018 -180.0017 179.9849 0.0012 -179.4505 -0.5038 0.5463 179.493 0.0005 -179.9997 180.0006 0.0005 0.0006 180.0001 -179.9992 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,7,10,11,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s3s4;s4;s1s5;s7;s3s9;s2s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.607137 0.000000 2.744018 6.039717 0.000000 2.615394 3.685447 2.465988 0.000000 2.591529 2.365751 3.678974 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74105 1.22733 0.97791 1.00679 1.10061 0.81453 1.79115 1.79974 1.80589 0.21111 0.20948 0.20923 0.61702 0.73235 0.80061 0.25916 0.46673 0.80929 1.13248 0.85919 0.97716 0.84099 1.10901 1.34348 0.94038 0.19981 0.42928 0.33681 1.15971 0.83037 0.88521 0.74360 0.98444 1.11567 0.83721 -0.05482 0.15699 0.26980 1.17430 0.81383 0.75388 0.40938 0.91627 0.92086 0.79473 -0.14098 -0.28958 0.21276 1.17429 0.81390 0.75333 0.39035 0.90796 0.90946 0.82383 -0.13996 -0.21503 0.22492 1.17426 0.81391 0.74133 0.70941 0.90650 0.88015 0.83474 0.14358 0.13287 0.26709 1.17436 0.81402 0.75646 0.52510 0.93782 0.94169 0.74667 0.06492 0.12067 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0.000000 2.790950 6.130716 0.000000 2.702317 3.767004 2.484336 0.000000 2.680779 2.428126 3.704805 1.459515 0.000000 1.830279 4.832994 1.346431 1.433890 2.407506 0.000000 4.036802 4.512184 2.867468 1.421327 2.625116 2.421792 0.000000 1.785598 2.945954 3.865218 2.370343 1.392493 2.542037 3.758136 0.000000 4.549792 5.901696 2.447369 2.433921 3.848123 2.725339 1.409659 4.764169 0.000000 4.026151 6.555637 1.363203 2.797740 4.234648 2.296436 2.450297 4.771575 1.421325 0.000000 4.097756 1.263203 5.051447 2.604907 1.475852 3.818880 3.250165 2.514996 4.643964 5.355451 0.000000 4.898694 4.277414 3.962315 2.196420 2.954371 3.434729 1.094989 4.277405 2.178887 3.446291 3.052540 0.000000 2.512663 2.785816 4.910536 3.417225 2.213757 3.609225 4.765596 1.090349 5.834852 5.858453 2.844707 5.167652 0.000000 5.643755 6.648107 3.418617 3.436166 4.784540 3.818140 2.182349 5.798520 1.094069 2.177326 5.386548 2.523384 6.853390 0.000000 4.879390 7.649792 2.089421 3.892272 5.325148 3.275522 3.448248 5.800471 2.195602 1.094775 6.445425 4.360659 6.879149 2.520898 0.000000 4.867334 2.068507 5.258598 2.792830 2.196469 4.189133 2.908329 3.473050 4.304473 5.273531 1.119473 2.357723 3.937346 4.857580 6.324028 0.000000 1.6089337 0.8201262 0.5432270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16535 LenC2= 3044 LenP2D= 10835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -834.995475398229 -834.295174302233 0.700301095996 -834.891575495539 -0.596401193307 -835.205327659273 -0.313752163733 -835.208594387566 -0.003266728294 -835.211100292212 -0.002505904645 -835.212234864320 -0.001134572109 -835.212451128260 -0.000216263940 -835.212516822839 -0.000065694579 -835.212523687940 -0.000006865102 -835.212525383035 -0.000001695095 -835.212550647343 -0.000025264308 -835.212550743923 -0.000000096580 -835.212550652138 0.000000091784 -835.212550827421 -0.000000175283 -835.212550831690 -0.000000004269 -835.212550831929 -0.000000000239 -835.212550831978 -0.000000000049 -835.212550831982 -0.000000000004 -835.212550832 19 8.327182949207e+02 -3.219431288566e+03 9.239384197952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76353871e-01 8.00463012e-01 -5.51740310e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.001543489 -0.046483773 -0.000005446 0.073218899 -0.010497996 0.000059050 0.000043966 -0.008430524 0.000000435 0.009071326 -0.003224905 -0.000006248 -0.004768557 0.035035638 0.000027008 -0.014760419 0.018944491 0.000001761 0.006236847 0.007009698 -0.000000991 0.010685699 -0.009898050 0.000003785 -0.010361785 0.003806767 0.000002316 -0.006379451 0.001279039 -0.000003655 -0.059050583 -0.002561730 -0.000102513 0.000993204 0.003862600 0.000001528 0.002241220 -0.001730703 -0.000000614 -0.002420489 0.002668793 0.000000384 0.001178626 -0.000163569 0.000001677 -0.004385015 0.010384225 0.000021522 0.073218899 0.016924104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.221346261867 -835.221346425571 -0.000000163703 -835.221366031120 -0.000019605550 -835.221365617562 0.000000413559 -835.221366163805 -0.000000546244 -835.221366214543 -0.000000050738 -835.221366248359 -0.000000033816 -835.221366248611 -0.000000000252 -835.221366248677 -0.000000000066 -835.221366248697 -0.000000000019 -835.221366248673 0.000000000023 -835.221366249 11 8.321016999832e+02 -3.199554771707e+03 9.143845855955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145303 -18.771319 -14.030106 -9.999179 -9.989936 -9.966296 -9.961697 -9.956965 -9.951023 -9.946821 -9.939971 -7.746521 -5.768172 -5.763736 -5.758261 -0.960246 -0.903510 -0.823722 -0.763128 -0.705478 -0.700173 -0.606835 -0.594879 -0.578763 -0.516867 -0.473018 -0.466873 -0.456743 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15.953061 15.954975 15.953263 15.955358 18.392476 17.454932 17.460548 17.470393 2.659320 1.841043 1.762462 1.739675 1.995872 1.747036 1.611441 1.713798 1.744050 1.398477 1.409015 1.338385 1.613721 1.432770 1.069098 1.733825 1.420690 1.915167 1.425666 1.772055 1.974836 1.478462 1.357328 1.388327 1.943821 1.629909 2.261201 1.800270 1.680839 1.653006 2.093003 1.844111 2.535517 1.360125 1.915069 1.235873 1.270572 1.328284 1.153936 1.378673 1.715135 1.299805 1.470603 1.504165 1.272047 1.441699 1.559830 1.294639 1.161578 1.620362 1.414388 2.184187 1.383299 1.514200 1.371653 2.012752 2.125829 2.107196 2.627438 2.477930 1.477915 2.506259 1.544450 2.409901 2.028337 1.968789 1.587549 3.169704 2.862225 2.410463 2.620746 2.849095 1.920388 2.986329 2.075087 2.334168 2.482576 2.394672 2.637573 2.044609 2.458578 2.768451 2.808597 2.719642 2.634588 2.791351 2.904594 2.868479 2.967550 3.049279 2.714960 2.985903 2.581557 2.736251 2.784374 3.098464 3.842504 5.045444 13.837526 13.887213 13.866579 29.787325 57.410932 57.406829 57.398106 57.399369 57.406944 57.402639 57.392435 57.384570 80.068187 105.844577 495.270822 8.321016999832D+02 PT451.300S 2018-04-13T00:28:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.420010 -0.168600 0.071827 0.434533 0.356950 -0.603836 -0.304609 -0.698479 -0.167494 -0.369353 -0.192542 0.251642 0.311622 0.237973 0.250142 0.170214 0.00000 -9.96630 -9.96170 -9.95696 -9.95102 -9.94682 -9.93997 -7.74652 -5.76817 -5.76374 -5.75826 -0.96025 -0.90351 -0.82372 -0.76313 -0.70548 -0.70017 -0.60684 -0.59488 -0.57876 -0.51687 -0.47302 -0.46687 -0.45674 -0.42561 -0.40474 -0.39085 -0.38460 -0.36906 -0.36317 -0.35992 -0.33907 -0.32318 -0.29817 -0.25131 -0.23624 -0.23332 -0.21575 -0.11811 -0.08764 -0.06936 -0.02600 0.00917 0.02995 0.06888 0.08106 0.09641 0.11710 0.12547 0.13329 0.15898 0.17567 0.18633 0.21202 0.22104 0.23248 0.24173 0.25749 0.26214 0.26500 0.29255 0.29943 0.30364 0.32420 0.32695 0.33385 0.34463 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22727 0.97875 1.00643 1.10379 0.83463 1.79057 1.79788 1.80605 0.21141 0.21008 0.20949 0.60593 0.70385 0.79794 0.29461 0.48275 0.82784 1.13257 0.85912 0.98050 0.86492 1.07064 1.34186 0.93959 0.21996 0.44639 0.34934 1.15973 0.83035 0.88635 0.74906 0.98399 1.11065 0.83716 -0.05621 0.16180 0.27309 1.17433 0.81386 0.75327 0.42894 0.91135 0.91220 0.79134 -0.14658 -0.31056 0.21480 1.17432 0.81394 0.75293 0.40732 0.90246 0.89920 0.82187 -0.15557 -0.21175 0.22895 1.17436 0.81392 0.73825 0.73567 0.89729 0.85200 0.82291 0.14772 0.13095 0.26227 1.17440 0.81404 0.75583 0.54096 0.92805 0.93475 0.74331 0.06648 0.12070 0.22725 1.17445 0.81397 0.74969 0.80407 0.91671 0.90491 0.75704 0.19940 0.08643 0.26473 1.17440 0.81416 0.75713 0.50472 0.91873 0.93573 0.75759 -0.03856 0.09071 0.24604 1.17443 0.81417 0.76932 0.50365 0.95705 0.86508 0.75463 0.16611 0.13801 0.22038 1.17460 0.81395 0.78961 0.48861 0.86468 0.96055 0.66959 0.06719 0.17876 0.17682 0.51364 0.23645 0.50197 0.19315 0.51236 0.25145 0.51502 0.23342 0.51342 0.32090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.369645 -0.204903 0.064038 0.457051 0.366319 -0.575340 -0.305768 -0.671410 -0.160646 -0.362848 -0.184351 0.249905 0.304881 0.236186 0.251562 0.165679 0.00000 -9.74577008e-01 7.64706557e-01 4.28075176e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4771 1.9437 0.0109 3.1487 -81.2219 -64.1924 -72.5804 -10.5672 0.0388 0.0035 -8.5570 8.4725 0.0845 -10.5672 0.0388 0.0035 -88.5199 61.7822 0.0005 8.3256 12.8999 0.1579 3.3899 14.9324 0.0153 0.0294 -1798.9241 -854.5339 -79.5819 -120.7731 0.7020 -20.9621 -0.1100 0.0297 -0.1046 -402.7116 -289.2411 -172.5543 0.0576 0.0030 11.3640 0 -835.2213662 5.215E-9 6.418E-4 -6.3619247,6.2990984,0.0628263,-7.8564793,0.0288604,0.0025782 C01 [X(C8H5N1O1S1)] -0.974577 0.7647066 0.0042808 @ 0.001400480 0.000446592 -0.000043242 -0.001610418 0.000212806 0.000706183 0.001420544 -0.000229697 -0.000007698 0.000165854 -0.000538511 0.000075232 0.000164873 -0.000991796 0.000513253 -0.001361697 0.000608115 -0.000011581 -0.000063513 -0.000023353 0.000002033 -0.001203317 0.000004491 0.000053940 0.000231195 -0.000391011 -0.000005977 -0.000321658 0.000852282 0.000002929 0.000727251 0.000689298 -0.001962513 -0.000088687 -0.000138766 0.000006786 -0.000203590 0.000204460 0.000002389 0.000174107 -0.000060233 -0.000000849 0.000009436 -0.000072978 0.000001792 0.000559140 -0.000571697 0.000667322 158.1567 AuxInfo=1/0/N:9,7,10,11,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s3s4;s4;s1s5;s7;s3s9;s2s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000289921 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H5NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:9,7,10,11,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s3s4;s4;s1s5;s7;s3s9;s2s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3496.inp" -scrdir="/scratch/" chk=000289921-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001962 0.000646 0.009147 0.003216 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.788003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.8471345078 128 296 128 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,7,10,11,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s3s4;s4;s1s5;s7;s3s9;s2s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.712266 0.000000 2.790950 6.130716 0.000000 2.702316 3.767004 2.484336 0.000000 2.680779 2.428126 3.704805 1.459515 0.000000 1.830279 4.832995 1.346432 1.433890 2.407506 0.000000 4.036802 4.512185 2.867467 1.421327 2.625117 2.421792 0.000000 1.785597 2.945954 3.865218 2.370343 1.392493 2.542038 3.758137 0.000000 4.549792 5.901697 2.447369 2.433921 3.848122 2.725339 1.409658 4.764169 0.000000 4.026151 6.555637 1.363203 2.797740 4.234648 2.296436 2.450296 4.771575 1.421325 0.000000 4.097755 1.263204 5.051447 2.604907 1.475851 3.818879 3.250165 2.514996 4.643963 5.355451 0.000000 4.898694 4.277415 3.962315 2.196420 2.954372 3.434728 1.094989 4.277405 2.178887 3.446290 3.052540 0.000000 2.512662 2.785816 4.910536 3.417224 2.213757 3.609224 4.765596 1.090348 5.834852 5.858452 2.844707 5.167652 0.000000 5.643755 6.648108 3.418616 3.436166 4.784540 3.818140 2.182348 5.798521 1.094070 2.177326 5.386547 2.523383 6.853390 0.000000 4.879390 7.649792 2.089420 3.892272 5.325148 3.275522 3.448247 5.800471 2.195602 1.094775 6.445424 4.360659 6.879149 2.520899 0.000000 4.867334 2.068508 5.258598 2.792829 2.196468 4.189132 2.908329 3.473050 4.304472 5.273530 1.119473 2.357723 3.937346 4.857580 6.324027 0.000000 C8H5NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,7,10,11,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s3s4;s4;s1s5;s7;s3s9;s2s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 1.6089340 0.8201261 0.5432270 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16535 LenC2= 3044 LenP2D= 10835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -835.001787516371 -834.232586236103 0.769201280269 -834.891988877589 -0.659402641487 -835.206321541806 -0.314332664216 -835.214205099048 -0.007883557242 -835.218405808066 -0.004200709018 -835.220988002266 -0.002582194200 -835.221197245417 -0.000209243151 -835.221327106144 -0.000129860727 -835.221338083619 -0.000010977475 -835.221340365643 -0.000002282024 -835.221360441210 -0.000020075567 -835.221360484943 -0.000000043733 -835.221360438728 0.000000046215 -835.221360610999 -0.000000172271 -835.221360619681 -0.000000008682 -835.221360619953 -0.000000000273 -835.221360620012 -0.000000000058 -835.221360620022 -0.000000000010 -835.221360620 19 8.321017153297e+02 -3.199554820815e+03 9.143846103574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. MDV= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163167. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 4.24D+02 1.47D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 1.01D+02 2.11D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.45D+00 1.69D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.83D-03 9.24D-03. 45 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 1.01D-06 1.26D-04. 12 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 5.40D-11 9.34D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 3.99D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 251 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.758 5.927 126.900 -0.007 0.016 41.722 344.799 1.525 309.900 0.088 0.055 61.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT441.300S 2018-04-13T00:30:07.000+02:00 -88.14530 -18.77132 -14.03011 -9.99918 -9.98993 -9.96629 -9.96170 -9.95696 -9.95102 -9.94682 -9.93997 -7.74652 -5.76817 -5.76374 -5.75826 -0.96024 -0.90351 -0.82372 -0.76313 -0.70548 -0.70017 -0.60684 -0.59488 -0.57876 -0.51687 -0.47302 -0.46687 -0.45674 -0.42561 -0.40474 -0.39085 -0.38460 -0.36906 -0.36317 -0.35992 -0.33907 -0.32318 -0.29817 -0.25131 -0.23624 -0.23332 -0.21575 -0.11811 -0.08764 -0.06936 -0.02600 0.00917 0.02995 0.06888 0.08106 0.09641 0.11710 0.12547 0.13329 0.15898 0.17567 0.18633 0.21202 0.22104 0.23249 0.24173 0.25749 0.26214 0.26500 0.29255 0.29944 0.30364 0.32420 0.32696 0.33385 0.34463 0.36462 0.37463 0.38197 0.39374 0.39512 0.41881 0.42184 0.42886 0.45443 0.46804 0.46866 0.50780 0.53873 0.55512 0.55646 0.57168 0.59813 0.62423 0.62578 0.65432 0.66462 0.68742 0.71488 0.72097 0.77702 0.81739 0.85776 0.87013 0.87979 0.91289 0.93591 0.95893 0.99725 1.08310 1.08870 1.13567 1.15722 1.23474 1.25593 1.37440 1.44455 1.65842 5.06150 5.08955 5.20460 7.40213 22.26777 22.43869 22.52190 22.54276 22.57549 22.61078 22.67333 22.72600 31.51013 41.51630 191.66204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.369632 -0.204908 0.064040 0.457018 0.366338 -0.575325 -0.305740 -0.671415 -0.160647 -0.362857 -0.184346 0.249901 0.304886 0.236186 0.251561 0.165676 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C 0.369632 -0.204908 0.064040 0.457018 0.366338 -0.575325 -0.055839 -0.366528 0.075539 -0.111296 -0.018670 0.00000 -9.86368720e-01 -7.49489352e-01 -3.98451691e-03 1.58757581e+02 5.92696199e+00 1.26900389e+02 -6.55547442e-03 1.56406392e-02 4.17215934e+01 -0.0015 0.0008 0.0009 9.4552 11.3260 13.3208 104.6773 160.1638 163.8213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 104.6499 160.1635 163.8103 222.6318 242.4836 317.3328 412.1900 430.7074 482.8095 484.7548 532.1742 609.4979 628.4216 711.5775 756.9760 762.9059 809.8174 826.2201 861.0147 931.1578 978.0588 985.0037 1005.8818 1038.8971 1093.6249 1132.9095 1175.2266 1246.6407 1330.1472 1348.2888 1366.7421 1402.8971 1444.8057 1485.4009 1536.2016 1578.7379 1602.4821 2874.4106 3143.2489 3151.6484 3176.2925 3221.2138 6.8136 7.4259 3.2848 3.7172 4.3844 9.8224 11.3914 4.0491 8.2269 3.6562 7.9150 3.9974 8.0969 7.5362 7.3073 2.8811 1.4197 1.4530 3.4947 1.3967 1.8176 1.3948 5.1787 3.0443 3.5735 1.4424 1.4487 1.7542 2.6973 3.9647 2.1596 1.6302 2.7351 6.6907 6.4300 6.6385 6.3853 1.0840 1.0875 1.0925 1.0996 1.0949 0.0440 0.1122 0.0519 0.1086 0.1519 0.5828 1.1403 0.4426 1.1299 0.5062 1.3207 0.8749 1.8839 2.2483 2.4670 0.9880 0.5485 0.5844 1.5265 0.7135 1.0244 0.7973 3.0872 1.9359 2.5182 1.0908 1.1789 1.6062 2.8118 4.2464 2.3768 1.8904 3.3638 8.6978 8.9404 9.7486 9.6608 5.2770 6.3303 6.3938 6.5365 6.6939 7.3210 4.0245 0.6207 15.9791 2.0469 4.5481 1.0327 0.9859 11.5852 0.3761 15.8179 1.1981 12.3048 13.4285 32.7101 24.8188 6.6912 69.3952 2.0966 0.1521 3.0948 0.1532 1.4033 5.0376 31.9043 11.3267 26.9513 6.1041 2.5712 1.4032 61.4325 17.5206 6.7846 218.3559 24.2058 10.5458 200.1319 90.8861 0.4317 13.3272 19.7111 8.7945 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.40 0.00 0.00 0.25 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 0.00 -0.05 0.00 0.00 -0.45 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 0.47 0.00 0.00 -0.31 0.09 -0.12 0.00 0.10 0.45 0.00 0.03 0.06 0.01 -0.06 -0.13 0.00 -0.04 -0.17 0.00 0.02 -0.06 0.00 -0.19 -0.06 -0.01 0.00 -0.18 0.00 -0.19 0.08 -0.01 -0.09 0.13 0.00 0.17 0.05 0.01 -0.28 -0.11 -0.01 0.04 -0.26 0.00 -0.28 0.13 -0.02 -0.08 0.23 0.01 0.47 -0.05 0.03 0.00 0.00 0.08 0.00 0.01 0.13 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.25 -0.01 0.00 0.28 0.00 0.00 0.10 0.00 0.00 0.36 0.00 0.00 -0.09 0.01 0.00 -0.77 0.00 0.00 -0.04 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