Gaussian 09 GINC-KIMIK2120 CBGUSER 000144947 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.164 0 1 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3479.inp" -scrdir="/scratch/" chk=000144947.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 14.0030740 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 0 2 2 0 0 0 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 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 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 11 4 11 10 5 6 7 10 8 12 9 13 9 14 15 1.5941 1.4019 1.1791 1.1592 1.395 1.3949 1.3949 1.4315 1.3949 1.0872 1.3949 1.0875 1.3948 1.0861 1.0861 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 4 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 5 6 6 7 10 10 8 12 12 9 13 13 9 14 14 8 15 15 113.1251 121.2503 118.7522 119.9974 119.9903 121.1058 118.9039 120.0089 120.7412 119.2495 120.0039 120.9457 119.0504 119.9905 120.0095 120.0 120.0089 120.0156 119.9755 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 A20 A21 A22 A23 3 1 3 1 10 11 10 11 5 2 5 2 1 3 1 3 -1 -1 -2 -2 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2482 180.0054 178.744 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 11 11 2 2 6 6 2 2 5 5 4 4 10 10 4 4 12 12 5 5 13 13 6 6 14 14 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 7 10 7 10 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 90.1398 -90.0118 179.8562 -0.073 0.0097 -179.9195 -179.8547 -0.0439 -0.0043 179.8064 -0.0058 -179.9847 179.925 -0.0539 -0.0049 179.9567 -179.8185 0.1431 -0.0035 -179.9833 179.9758 -0.0041 0.0088 179.9887 -179.9528 0.0271 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 74 100 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2882 LenP2D= 10371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.02145 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.03010 0.03391 0.05962 0.07598 0.08566 0.10522 0.15546 0.16001 0.16002 0.16042 0.22010 0.22617 0.24868 0.24998 0.25556 0.35086 0.35161 0.35270 0.35289 0.40390 0.41654 0.42580 0.45906 0.46488 0.46551 0.47093 0.52414 0.61098 1.18682 1.32494 RFO step: Lambda=-2.01766832D-06. 1 0.00014328 0.00083636 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.06767 2.59417 2.28621 2.26072 2.71402 2.68561 2.68354 2.71480 2.66112 2.06697 2.66199 2.06780 2.67658 2.06889 2.06758 3.14114 2.10124 2.09731 2.08464 2.08456 2.09916 2.09947 2.09754 2.07334 2.11231 2.10443 2.07256 2.10620 2.10406 2.08375 2.09537 2.09115 2.09336 2.09867 3.15490 3.14864 3.14201 3.14113 1.28663 -1.85624 3.14027 -0.00167 -0.00005 3.14119 -3.14052 0.00134 -0.00019 -3.14152 0.00015 -3.14141 -3.14109 0.00053 0.00034 -3.14129 -3.14152 0.00003 -0.00001 -3.14121 3.14156 0.00036 -0.00024 3.14096 3.14139 -0.00059 0.00007 -0.00063 -0.00087 -0.00055 -0.00001 0.00006 -0.00009 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00005 0.00009 -0.00014 0.00001 0.00005 -0.00006 -0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00032 -0.00012 -0.00006 0.00002 -0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00024 -0.00051 -0.00026 -0.00007 0.00004 -0.00015 0.00006 -0.00005 -0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00180 0.00027 -0.00005 -0.00016 0.00016 0.00003 -0.00018 0.00009 0.00016 -0.00024 -0.00003 0.00025 -0.00022 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00187 -0.00261 -0.00057 0.00035 -0.00340 -0.00315 0.00033 0.00037 0.00009 0.00012 -0.00031 -0.00030 -0.00006 -0.00005 -0.00005 -0.00003 -0.00008 -0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00005 0.00005 0.00006 0.00006 0.00020 -0.00101 -0.00039 -0.00024 0.00009 0.00020 -0.00007 0.00001 0.00000 -0.00001 0.00012 -0.00002 0.00003 0.00000 0.00000 0.00221 0.00005 0.00013 -0.00018 0.00013 0.00013 -0.00027 0.00010 0.00017 -0.00026 -0.00002 0.00022 -0.00019 -0.00002 -0.00004 0.00006 0.00000 -0.00005 0.00006 -0.00279 0.00299 -0.00036 0.00120 -0.00656 -0.00558 0.00105 0.00106 0.00008 0.00008 -0.00090 -0.00100 0.00007 -0.00002 -0.00013 -0.00008 -0.00014 -0.00008 -0.00017 -0.00018 -0.00007 -0.00008 0.00004 -0.00015 -0.00002 -0.00020 0.00011 0.00030 0.00013 0.00032 0.00000 -0.00007 -0.00008 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00032 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00022 -0.00009 0.00009 -0.00131 -0.00124 0.00009 0.00009 0.00001 0.00002 -0.00008 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 3.06768 2.59410 2.28613 2.26068 2.71401 2.68563 2.68351 2.71481 2.66112 2.06697 2.66200 2.06780 2.67658 2.06888 2.06758 3.14146 2.10128 2.09730 2.08461 2.08458 2.09917 2.09943 2.09755 2.07336 2.11227 2.10442 2.07260 2.10616 2.10406 2.08375 2.09537 2.09115 2.09336 2.09867 3.15454 3.14842 3.14192 3.14123 1.28532 -1.85748 3.14036 -0.00158 -0.00004 3.14121 -3.14060 0.00126 -0.00020 -3.14153 0.00014 -3.14142 -3.14111 0.00052 0.00033 -3.14130 -3.14153 0.00003 -0.00001 -3.14122 3.14155 0.00034 -0.00023 3.14098 3.14140 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000868 0.000160 0.000420 0.000123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.049218e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 11 4 11 10 5 6 7 10 8 12 9 13 9 14 15 1.6233 1.3728 1.2098 1.1963 1.4362 1.4212 1.4201 1.4366 1.4082 1.0938 1.4087 1.0942 1.4164 1.0948 1.0941 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 5 6 6 7 10 10 8 12 12 9 13 13 9 14 14 8 15 15 179.9741 120.3922 120.1669 119.4408 119.4363 120.273 120.2906 120.18 118.7935 121.0265 120.5748 118.7491 120.6762 120.554 119.3902 120.0558 119.8141 119.941 120.2449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A20 A21 A22 3 1 3 10 11 10 5 2 5 1 3 1 -1 -1 -2 180.7622 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 180.4037 180.0238 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 11 11 2 2 6 6 2 2 5 5 4 4 10 10 4 4 12 12 5 5 13 13 6 6 14 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 7 10 7 10 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 73.7183 -106.355 179.9243 -0.0957 -0.003 179.977 -179.9385 0.0765 -0.0111 -179.996 0.0088 -179.9898 -179.9712 0.0302 0.0195 -179.9826 -179.9959 0.002 -0.0006 -179.9782 179.998 0.0203 -0.0137 179.9639 179.9885 -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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.773018 0.000000 4.774654 3.607814 0.000000 3.576736 1.401944 3.520273 0.000000 4.289659 2.437349 2.590781 1.395009 0.000000 4.257351 2.406774 4.848738 1.394905 2.416104 0.000000 5.416553 3.707023 3.485916 2.416025 1.394912 2.789658 0.000000 5.391124 3.687099 5.380519 2.416141 2.789987 1.394889 2.416023 0.000000 5.888061 4.191446 4.823839 2.789727 2.416064 2.415822 1.394863 1.394795 0.000000 4.378449 2.861994 1.159246 2.461448 1.431535 3.734059 2.434216 4.221345 3.716159 0.000000 1.594080 1.179081 3.908244 2.157332 3.050551 3.017145 4.290128 4.266558 4.780482 3.308230 0.000000 4.252127 2.641492 5.678751 2.162902 3.406315 1.087197 3.876786 2.147020 3.395989 4.620731 3.127126 0.000000 6.168437 4.598229 3.473364 3.407894 2.165317 3.877060 1.087510 3.395040 2.145109 2.665397 5.133146 4.964120 0.000000 6.117930 4.558975 6.466530 3.400364 3.876039 2.154200 3.400188 1.086052 2.154015 5.307378 5.087128 2.469304 4.289186 0.000000 6.884527 5.277516 5.631691 3.875823 3.400390 3.399930 2.154279 2.153791 1.086096 4.586793 5.843644 4.290622 2.466260 2.480466 0.000000 1.4323141 0.7555648 0.5493511 -9.96929 -9.95497 -9.94359 -9.93998 -9.93878 -9.93452 -7.71573 -5.73865 -5.73110 -5.72763 -0.96664 -0.86402 -0.82784 -0.76020 -0.73808 -0.71947 -0.62344 -0.60615 -0.55592 -0.50199 -0.47238 -0.44894 -0.43471 -0.42183 -0.41289 -0.38820 -0.36935 -0.36240 -0.34949 -0.33071 -0.31612 -0.30859 -0.27878 -0.26161 -0.24724 -0.24382 -0.09249 -0.09130 -0.06867 -0.03694 -0.01352 0.02053 0.03936 0.07716 0.10054 0.10492 0.11108 0.12293 0.14234 0.16366 0.18814 0.20872 0.21445 0.22228 0.24886 0.25818 0.25965 0.26892 0.27527 0.28971 0.31632 0.33220 0.34264 0.34910 0.35265 0.36451 0.37345 0.37903 0.40031 0.40578 0.41552 0.42193 0.44093 0.45208 0.46186 0.48123 0.50912 0.54406 0.55070 0.56153 0.58239 0.58489 0.59367 0.61459 0.63331 0.65888 0.67927 0.70662 0.72259 0.76075 0.76778 0.82439 0.88050 0.90228 0.91581 0.95198 0.98033 1.01768 1.06505 1.10427 1.11103 1.18430 1.25561 1.33682 1.35458 1.45049 5.07265 5.07844 5.16572 7.40403 22.25483 22.44498 22.49728 22.54856 22.60322 22.64629 22.66008 22.76428 31.47889 31.49036 191.64932 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 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0.08611 0.12964 -0.14675 -0.10684 0.06309 0.18774 -0.34623 -0.73108 0.39296 -0.84521 -0.46345 0.01676 0.21951 0.79461 -0.00189 -0.00067 0.00212 0.01235 0.02153 0.00169 0.01344 0.00721 0.00716 0.00122 -0.00295 0.01249 -0.00046 -0.00070 0.00236 0.00009 0.00035 -0.00034 0.00085 -0.00118 -0.00153 0.00039 -0.00058 0.00196 0.00128 0.00180 0.00138 0.00020 -0.00008 -0.00004 -0.01259 0.00650 0.00068 -0.00316 0.00523 -0.00409 -0.01721 0.00068 -0.01762 -0.02577 -0.02618 -0.10638 0.04255 0.01266 0.00545 0.04415 -0.02953 -0.09643 0.14263 0.00646 -0.00572 -0.02290 -0.01783 0.00609 -0.01762 0.04391 0.00928 -0.04968 -0.00464 0.06078 -0.03226 -0.00391 -0.03838 0.66374 -0.16744 -0.61146 0.11016 0.14404 0.16138 0.89447 -0.71186 0.54241 -0.14101 0.16508 -0.24402 0.17894 0.66562 -0.27309 0.41764 0.64270 0.78745 0.94348 -1.22822 -2.12962 -0.86458 0.36898 -0.79225 0.47478 -0.15598 0.48915 0.60959 1.08561 -0.18912 -0.19057 0.23588 0.25286 0.00447 0.32526 1.86919 0.56135 -1.94089 -1.03529 0.46102 1.92339 -1.28069 -0.71760 0.46138 0.60456 -0.87100 0.03907 0.20917 -0.20342 -0.59989 -0.77042 0.19740 0.19927 -0.86159 0.19883 0.36280 2.44944 -0.56817 3.01834 1.73430 -0.40118 -0.89026 -2.47661 0.00852 -0.00217 -0.01777 -0.09637 -0.05412 -0.03033 -0.13536 -0.05497 -0.02171 -0.00416 0.06410 -0.02754 -0.03366 0.01457 -0.02001 -0.00001 -0.00003 0.00003 -0.00007 -0.00012 0.00007 -0.00014 -0.00035 -0.00032 0.00007 -0.00018 -0.00015 -0.00001 0.00000 0.00000 0.00153 0.00358 0.02965 0.02557 -0.02763 0.06088 -0.05607 0.07232 -0.02797 0.14530 -0.02802 -0.10450 0.06544 0.01111 0.03100 -0.05568 0.05420 0.19913 0.04152 0.00181 0.05471 0.02076 0.01335 -0.00128 0.00285 -0.00196 0.00022 0.00171 -0.00069 0.00060 0.01987 -0.00024 -0.00086 0.07001 0.00312 -0.01783 -0.02029 -0.00312 0.05518 0.10068 0.02527 -0.02632 0.00914 -0.04655 0.10192 0.03778 0.06586 -0.06340 -0.04626 -0.05631 -0.02384 -0.01208 0.06027 0.06860 -0.03207 0.10445 0.01969 -0.04799 -0.07538 -0.07931 -0.03517 0.03221 -0.04679 -0.02844 0.00163 0.07011 -0.00353 0.08026 0.04163 -0.02125 -0.00686 0.07730 0.09663 0.01847 -0.04388 0.02438 -0.00736 0.06782 -0.03032 0.01320 -0.02871 -0.05631 -0.13211 -0.02559 0.19796 0.05611 0.00576 0.15231 -0.35413 -0.88142 0.07629 0.70067 -0.57234 0.02290 -0.26744 -0.79656 0.00072 -0.00013 0.00019 0.01340 0.02035 -0.00226 0.01421 -0.00983 0.00154 0.00036 -0.00182 -0.01322 0.00167 -0.00246 0.00240 0.00003 0.00075 -0.00037 0.00006 -0.00151 -0.00071 0.00114 0.00202 0.00179 -0.00095 0.00178 0.00039 -0.00016 -0.00007 -0.00003 -0.00355 0.01822 -0.01243 -0.00099 -0.00762 -0.00588 0.00327 -0.01076 -0.00534 0.02901 -0.02783 -0.08977 0.04509 -0.00222 0.02339 -0.03971 0.04824 0.16962 0.03632 -0.00046 0.06119 0.03239 0.00516 -0.00050 0.00400 -0.00292 -0.00697 -0.00960 0.01371 0.00742 0.09339 -0.00051 -0.08719 0.83569 -0.01750 -0.21762 -0.26585 0.29738 0.07643 0.83136 0.14370 -0.06857 0.46498 -0.62840 1.04276 -0.03552 0.17439 -0.52900 -0.24763 -0.02087 -1.18076 0.33444 0.36022 2.24496 -0.01880 0.94976 0.66801 -0.73107 0.05372 -0.60603 -0.58534 -0.62106 -0.95533 -0.87292 0.04774 0.32210 -0.08808 1.14365 -0.07209 -0.33447 0.28417 1.81394 2.03434 -1.57372 -1.50019 0.64277 -0.64480 1.28550 0.41193 -0.19023 -0.46087 -0.09961 0.06668 -0.35163 -1.20830 -0.48444 -0.47226 0.44505 0.51960 2.59484 -0.79141 -2.37983 2.10536 -0.39661 0.61673 2.64366 -0.00188 0.00278 0.01445 -0.03851 -0.06421 0.00949 -0.12807 0.08238 -0.05527 -0.04124 0.00574 0.03975 -0.04329 0.02702 -0.00708 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 0.74108 1.22729 0.97830 1.00738 1.10390 0.81217 1.79577 1.80494 1.79480 0.21196 0.20982 0.21211 0.65682 0.78261 0.64480 0.51389 0.79613 0.48876 1.15943 0.83060 0.87007 0.67807 0.95683 1.03196 1.05778 -0.14432 0.24119 0.18865 1.16038 0.82964 0.94874 0.75067 0.91086 0.99697 0.82625 0.18160 0.16711 0.21080 1.17432 0.81384 0.76424 0.38520 0.82877 0.95765 0.81836 -0.11698 -0.04131 0.16599 1.17422 0.81392 0.75457 0.38366 0.91901 0.88485 0.86444 -0.10505 -0.11240 0.15370 1.17433 0.81405 0.75355 0.52554 0.90942 0.93136 0.80242 0.05902 0.17004 0.22440 1.17437 0.81397 0.75672 0.54744 0.89737 0.95282 0.77549 0.05443 0.17665 0.21001 1.17440 0.81412 0.76033 0.50753 0.91373 0.93890 0.76555 0.05629 0.08473 0.19077 1.17436 0.81415 0.75607 0.51617 0.93395 0.91075 0.78613 0.15605 -0.03339 0.21520 1.17451 0.81357 0.78115 0.30681 0.85984 0.90833 0.80574 0.21622 0.18594 0.21093 1.17458 0.81378 0.80825 0.60449 0.87452 0.82883 0.86025 0.10811 0.19853 0.21885 0.51462 0.22072 0.51543 0.21635 0.51802 0.23386 0.51797 0.23382 -4.1409 3.2989 -0.6260 5.3312 -65.7736 -74.2500 -71.5304 3.5550 2.0637 2.1630 4.7444 -3.7320 -1.0124 3.5550 2.0637 2.1630 -90.0641 12.2788 22.8700 -48.7228 -2.6341 -0.4109 -17.8983 -12.6788 9.0535 -1.8441 -1571.4860 -983.2478 -223.5062 -86.8769 92.8058 -44.1229 43.2588 55.0623 20.8686 -425.3866 -311.9664 -185.8928 9.8798 24.6402 -20.9885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.833137 0.000000 5.098378 3.636310 0.000000 4.205905 1.372775 3.584213 0.000000 5.088390 2.437638 2.632873 1.436196 0.000000 5.068483 2.421776 4.935046 1.421165 2.467558 0.000000 6.469625 3.723121 3.561063 2.466555 1.420066 2.832634 0.000000 6.444395 3.704930 5.468037 2.452533 2.835217 1.408205 2.444275 0.000000 7.048558 4.215453 4.910987 2.842683 2.456824 2.452970 1.408666 1.416386 0.000000 4.913581 2.855493 1.196322 2.491338 1.436609 3.783627 2.477582 4.271822 3.768974 0.000000 1.623344 1.209811 4.083824 2.582586 3.533415 3.518326 4.882635 4.862864 5.425261 3.604643 0.000000 4.859874 2.647705 5.750434 2.171065 3.453153 1.093795 3.926376 2.183407 3.449587 4.658841 3.487062 0.000000 7.230019 4.602749 3.518416 3.452367 2.169953 3.926814 1.094234 3.441511 2.180481 2.685725 5.698727 5.020514 0.000000 7.200699 4.585232 6.562842 3.440673 3.930022 2.166760 3.436681 1.094807 2.181292 5.366629 5.678475 2.509321 4.348719 0.000000 8.142660 5.309567 5.725475 3.936800 3.446568 3.443363 2.172541 2.182750 1.094119 4.647956 6.519373 4.354532 2.513020 2.515819 0.000000 1.6864567 0.5708131 0.4264673 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= 122 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2837 LenP2D= 10166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.41D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -813.984416740525 -813.928672641268 0.055744099257 -814.063836858343 -0.135164217075 -814.081420572637 -0.017583714294 -814.107678927429 -0.026258354793 -814.115729334177 -0.008050406747 -814.116968649860 -0.001239315683 -814.117045035165 -0.000076385305 -814.117055841978 -0.000010806814 -814.117057788868 -0.000001946890 -814.117120771051 -0.000062982182 -814.117120897804 -0.000000126754 -814.117120852489 0.000000045315 -814.117120939986 -0.000000087496 -814.117120968249 -0.000000028263 -814.117120968957 -0.000000000708 -814.117120969003 -0.000000000046 -814.117120969012 -0.000000000008 -814.117120969010 0.000000000002 -814.117120969 19 8.118879282383e+02 -3.062601119571e+03 8.619185432639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62914747e+00 1.29789214e+00 -2.46283372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.011032392 0.003847836 -0.009432360 -0.060482863 -0.025199451 0.070203391 0.046841322 -0.064835437 0.001594126 -0.033425069 0.004549562 0.019265290 0.007903290 -0.020944215 -0.000977650 -0.002959060 0.011732751 0.002400824 -0.016608538 -0.004488504 -0.006877556 -0.004938932 0.007850602 -0.000570987 -0.011122647 -0.004140364 -0.004486871 -0.040402742 0.059464518 0.000010639 0.106597701 0.030585007 -0.071353755 0.004296484 0.002749594 0.002765022 0.001610726 -0.005153580 -0.000678920 -0.003050660 0.005098838 0.000000414 -0.005291402 -0.001117158 -0.001861608 0.106597701 0.030291557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.159969135822 -814.160087831733 -0.000118695911 -814.160088130346 -0.000000298613 -814.160087663418 0.000000466929 -814.160089537190 -0.000001873772 -814.160094685818 -0.000005148629 -814.160094776747 -0.000000090929 -814.160094705658 0.000000071089 -814.160094790362 -0.000000084704 -814.160094794146 -0.000000003783 -814.160094794397 -0.000000000251 -814.160094794403 -0.000000000006 -814.160094794405 -0.000000000002 -814.160094794 13 8.110116963130e+02 -3.012118815804e+03 8.372689921563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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= 8001 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 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 -88.097724 -14.067428 -14.031362 -10.019640 -10.010978 -9.978155 -9.963623 -9.952129 -9.948938 -9.948610 -9.944278 -7.699277 -5.723006 -5.713061 -5.712257 -0.920557 -0.852332 -0.822759 -0.756521 -0.734608 -0.715615 -0.644512 -0.610104 -0.558686 -0.511008 -0.467690 -0.449313 -0.423923 -0.420462 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15.955611 15.955815 18.391814 17.449457 17.467287 17.468277 2.123657 2.169863 1.690849 1.885261 1.674353 2.138685 1.808497 1.538309 1.385544 1.593930 1.332442 1.318118 1.259840 1.217367 2.291247 1.454040 1.190937 1.422859 1.439501 1.229620 1.972894 1.503046 1.334502 1.305043 1.900812 1.728199 1.619046 1.481379 2.027749 1.900014 1.902010 1.816872 2.628690 1.542098 1.191533 1.975704 1.158053 1.143913 1.301773 2.219662 1.297995 1.091734 1.220845 1.181058 1.686006 1.426055 1.380549 1.260736 1.444866 1.314931 1.820767 1.381252 2.030006 1.550693 1.685145 1.431683 1.777890 1.469988 1.952876 1.981328 2.084346 1.505515 2.053012 1.968452 2.034778 2.038496 1.681601 2.298969 2.388180 2.862892 2.393231 2.299380 2.162801 2.550524 2.580567 2.451929 2.181629 2.121550 2.465758 2.363852 3.929876 4.253237 3.134470 2.986620 2.994295 2.896238 3.192268 3.098532 2.773915 2.884858 2.678567 2.921011 2.731323 3.777743 3.925219 2.947080 13.846399 13.845632 13.933628 29.743555 57.412980 57.401277 57.410929 57.404447 57.410108 57.395242 57.393932 57.380161 80.068232 80.059512 495.212246 8.110116963130D+02 PT717.200S 2017-08-29T19:45:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C H H H H 0.217482 0.129742 0.016978 0.249914 0.269087 -0.364124 -0.359262 -0.206338 -0.229446 -0.263049 -0.490188 0.264660 0.268217 0.248111 0.248217 0.00000 -9.97816 -9.96362 -9.95213 -9.94894 -9.94861 -9.94428 -7.69928 -5.72301 -5.71306 -5.71226 -0.92056 -0.85233 -0.82276 -0.75652 -0.73461 -0.71562 -0.64451 -0.61010 -0.55869 -0.51101 -0.46769 -0.44931 -0.42392 -0.42046 -0.40338 -0.38096 -0.36733 -0.36679 -0.34980 -0.32813 -0.31441 -0.31075 -0.28408 -0.26125 -0.23610 -0.22437 -0.10974 -0.08860 -0.04475 -0.02940 -0.01185 0.01033 0.02458 0.06799 0.09601 0.09791 0.10706 0.11167 0.13140 0.15928 0.16432 0.18928 0.21842 0.22060 0.23987 0.25104 0.25788 0.26299 0.27203 0.28093 0.30196 0.32537 0.32866 0.33731 0.34083 0.35347 0.37519 0.38037 0.38177 0.38377 0.39619 0.41054 0.41749 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0.96623 0.82326 0.18963 0.17889 0.22499 1.17432 0.81407 0.76244 0.31347 0.81570 0.94336 0.83469 -0.06049 -0.10975 0.19250 1.17429 0.81397 0.75520 0.41196 0.91692 0.87546 0.83924 -0.13005 -0.13183 0.21560 1.17438 0.81406 0.75639 0.53965 0.91676 0.92997 0.76957 0.05691 0.16489 0.23611 1.17441 0.81401 0.75727 0.56033 0.90094 0.95456 0.74660 0.03770 0.16348 0.22544 1.17443 0.81415 0.76000 0.52227 0.92351 0.93457 0.74013 0.03372 0.05880 0.22829 1.17440 0.81418 0.75621 0.53267 0.94620 0.90548 0.75685 0.14328 -0.03315 0.23376 1.17457 0.81364 0.78471 0.32045 0.85307 0.88886 0.79431 0.21327 0.17967 0.21077 1.17452 0.81431 0.79867 0.76573 0.98843 0.77376 0.78762 0.21506 0.21014 0.21097 0.51147 0.22469 0.51219 0.22261 0.51375 0.24121 0.51354 0.24108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C H H H H 0.175108 0.318362 -0.006179 0.319691 0.259255 -0.358684 -0.334745 -0.189874 -0.229874 -0.233307 -0.739204 0.263836 0.265206 0.245038 0.245371 0.00000 -2.09960950e+00 1.18928542e+00 2.24515595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3367 3.0229 0.0571 6.1336 -69.3221 -73.6312 -71.9575 2.5759 0.7055 -0.2268 2.3148 -1.9942 -0.3206 2.5759 0.7055 -0.2268 -152.1292 8.5112 3.9362 -62.5432 -10.3980 -2.3236 -26.2462 -12.9423 4.7102 -3.9874 -2307.4134 -973.6484 -97.9363 -160.2686 -60.3533 -104.2035 -56.0400 -71.4716 -51.0015 -551.5666 -432.3049 -173.0028 -16.0918 -17.3223 -44.2506 0 -814.1600948 9.08E-9 2.257E-4 1.7210003,-1.482664,-0.2383363,1.9151476,0.5244964,-0.1686125 C01 [X(C8H4N2S1)] -2.0996095 1.1892854 0.0224516 @ 0.000076823 -0.000030179 -0.000002648 0.000243540 0.000032733 -0.000065968 -0.000227966 0.000514988 0.000019593 0.000661390 -0.000010140 0.000165296 0.000047164 0.000236939 -0.000022787 0.000005947 0.000015030 -0.000034656 0.000171975 -0.000155056 -0.000029254 -0.000003870 0.000036142 -0.000014037 -0.000029360 0.000051215 0.000016521 0.000064738 -0.000647560 -0.000004783 -0.000937809 -0.000077851 -0.000031904 -0.000056026 0.000004688 0.000009085 -0.000047706 0.000038720 -0.000000169 0.000014798 -0.000007233 0.000009122 0.000016362 -0.000002435 -0.000013410 156.164 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000144947 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H4N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.164 0 1 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31764.inp" -scrdir="/scratch/" chk=000144947-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 000144947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 14.0030740 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 0 2 2 0 0 0 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 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| 0.000968 0.000232 0.006973 0.001837 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.021700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.6780438794 126 292 126 41 41 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.833137 0.000000 5.098378 3.636309 0.000000 4.205905 1.372776 3.584213 0.000000 5.088390 2.437637 2.632873 1.436196 0.000000 5.068483 2.421776 4.935046 1.421165 2.467559 0.000000 6.469625 3.723121 3.561063 2.466555 1.420067 2.832634 0.000000 6.444395 3.704930 5.468037 2.452533 2.835217 1.408205 2.444274 0.000000 7.048557 4.215453 4.910987 2.842683 2.456825 2.452969 1.408666 1.416385 0.000000 4.913581 2.855492 1.196322 2.491337 1.436608 3.783627 2.477582 4.271822 3.768974 0.000000 1.623344 1.209810 4.083824 2.582586 3.533415 3.518326 4.882635 4.862864 5.425261 3.604642 0.000000 4.859874 2.647705 5.750433 2.171065 3.453153 1.093795 3.926376 2.183407 3.449587 4.658841 3.487061 0.000000 7.230019 4.602749 3.518417 3.452367 2.169953 3.926814 1.094234 3.441511 2.180481 2.685726 5.698728 5.020515 0.000000 7.200699 4.585232 6.562842 3.440673 3.930023 2.166759 3.436681 1.094807 2.181293 5.366629 5.678475 2.509321 4.348719 0.000000 8.142660 5.309567 5.725475 3.936800 3.446569 3.443364 2.172540 2.182751 1.094119 4.647956 6.519373 4.354532 2.513020 2.515820 0.000000 C8H4N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:9,8,7,6,10,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.2,11.1/rA:15S1N2N1C3C3C3C3C3C3C2C2HHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s3s5;s1s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 1.6864570 0.5708131 0.4264673 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= 3081 NPrTT= 15818 LenC2= 2837 LenP2D= 10166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.41D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -814.049006816513 -814.015206534033 0.033800282481 -814.123521561349 -0.108315027316 -814.114747279569 0.008774281780 -814.147650816113 -0.032903536544 -814.159583181172 -0.011932365059 -814.159965867262 -0.000382686090 -814.160132668450 -0.000166801187 -814.160139520021 -0.000006851572 -814.160140430488 -0.000000910467 -814.160088402138 0.000052028351 -814.160088485528 -0.000000083390 -814.160088474631 0.000000010897 -814.160088572879 -0.000000098249 -814.160088603462 -0.000000030582 -814.160088604808 -0.000000001346 -814.160088604879 -0.000000000071 -814.160088604908 -0.000000000029 -814.160088604912 -0.000000000004 -814.160088605 19 8.110117172965e+02 -3.012118942518e+03 8.372690927372e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040860. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.26D-15 2.08D-09 XBig12= 8.00D+02 1.91D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.26D-15 2.08D-09 XBig12= 3.84D+02 6.58D+00. 45 vectors produced by pass 2 Test12= 7.26D-15 2.08D-09 XBig12= 3.10D+00 3.02D-01. 45 vectors produced by pass 3 Test12= 7.26D-15 2.08D-09 XBig12= 4.61D-03 1.50D-02. 41 vectors produced by pass 4 Test12= 7.26D-15 2.08D-09 XBig12= 4.32D-06 2.52D-04. 13 vectors produced by pass 5 Test12= 7.26D-15 2.08D-09 XBig12= 6.72D-10 6.23D-06. 2 vectors produced by pass 6 Test12= 7.26D-15 2.08D-09 XBig12= 1.32D-13 5.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.91D-15 Solved reduced A of dimension 236 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.587 -8.372 118.107 0.009 0.011 41.378 516.280 -34.810 253.589 0.015 0.039 57.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.100S 2017-08-29T19:46:44.000+02:00 -88.09772 -14.06742 -14.03137 -10.01963 -10.01098 -9.97815 -9.96363 -9.95213 -9.94894 -9.94861 -9.94428 -7.69928 -5.72300 -5.71306 -5.71226 -0.92055 -0.85233 -0.82276 -0.75652 -0.73461 -0.71561 -0.64451 -0.61010 -0.55868 -0.51101 -0.46769 -0.44931 -0.42392 -0.42046 -0.40337 -0.38095 -0.36733 -0.36678 -0.34980 -0.32813 -0.31441 -0.31075 -0.28408 -0.26124 -0.23610 -0.22437 -0.10974 -0.08860 -0.04476 -0.02940 -0.01185 0.01033 0.02458 0.06799 0.09601 0.09791 0.10706 0.11169 0.13139 0.15928 0.16434 0.18932 0.21842 0.22061 0.23988 0.25107 0.25789 0.26299 0.27209 0.28094 0.30195 0.32536 0.32865 0.33730 0.34084 0.35348 0.37518 0.38036 0.38177 0.38376 0.39617 0.41053 0.41749 0.42336 0.45521 0.47216 0.49631 0.54992 0.56442 0.57359 0.57875 0.58726 0.59123 0.60148 0.65000 0.67721 0.69392 0.69799 0.70010 0.79466 0.82624 0.84050 0.87407 0.89776 0.91739 0.95068 0.97456 1.06606 1.08700 1.11476 1.16402 1.20588 1.24855 1.31531 1.33261 1.42933 5.08963 5.09214 5.16957 7.41554 22.24673 22.37759 22.48503 22.53715 22.58725 22.62527 22.64361 22.72945 31.46159 31.47244 191.65710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C H H H H 0.175077 0.318273 -0.006150 0.319739 0.259370 -0.358730 -0.334807 -0.189878 -0.229877 -0.233370 -0.739113 0.263854 0.265208 0.245032 0.245371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C C C C C 0.175077 0.318273 -0.006150 0.319739 0.259370 -0.094875 -0.069598 0.055154 0.015494 -0.233370 -0.739113 0.00000 1.85992056e+00 -1.53747907e+00 3.67573182e-04 2.15586652e+02 -8.37247733e+00 1.18107086e+02 9.17539587e-03 1.08847274e-02 4.13784732e+01 -5.8011 -0.0013 0.0020 0.0023 1.7456 7.8268 24.9002 66.8434 133.3742 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 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 24.8234 66.8419 133.3739 141.6895 248.8900 336.0627 357.2637 384.5387 412.1305 422.6727 501.9782 509.9769 570.3693 580.4862 650.7200 747.4376 754.3131 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