Gaussian 09 GINC-KIMIK2026 CBGUSER 000138238 EM64L-G09RevD.01 12-Jul-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 164.20759999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7427.inp" -scrdir="/scratch/" chk=000138238.chk nprocshared=4 mem=7GB #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 000138238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 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 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 7 9 8 10 6 7 11 12 8 13 14 15 16 17 18 1.5927 1.5927 1.4638 1.1749 1.4637 1.175 1.5335 1.5251 1.0971 1.0961 1.5251 1.0969 1.096 1.0983 1.0984 1.0983 1.0983 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 7 8 6 6 6 7 7 11 5 5 5 8 8 13 3 3 3 5 5 15 4 4 4 6 6 17 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 114.9126 114.923 112.4139 109.2498 110.0606 109.3186 108.5185 107.1357 112.4169 109.2128 110.2011 109.532 108.2345 107.0983 109.8785 110.6898 110.5464 109.3763 108.5396 107.7536 109.8911 110.6936 110.5313 109.4052 108.5257 107.7369 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 A27 A28 A29 A30 1 2 1 2 9 10 9 10 3 4 3 4 16 18 16 18 -1 -1 -2 -2 180.9354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9309 180.5379 179.4697 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 9 9 9 10 10 10 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 15 16 6 17 18 8 13 14 8 13 14 8 13 14 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 -177.7624 61.3294 -57.9875 177.764 -61.2808 58.0079 177.7343 -60.4795 56.9068 56.1952 177.9814 -64.6324 -61.1766 60.6096 177.9958 -61.4712 60.2247 177.5389 60.0287 -178.2754 -60.9613 176.56 -61.7441 55.57 61.4652 -60.2621 -177.5644 -60.1393 178.1334 60.8311 -176.5837 61.689 -55.6133 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 90 108 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3097 LenP2D= 10452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00217 0.00319 0.00434 0.00440 0.00849 0.03534 0.03538 0.04316 0.04670 0.04734 0.04781 0.04845 0.04877 0.05319 0.05859 0.08109 0.08381 0.10575 0.11500 0.11634 0.12219 0.12238 0.12675 0.14011 0.14041 0.21683 0.21942 0.22157 0.22742 0.25276 0.27338 0.29875 0.30091 0.32566 0.33865 0.33869 0.33949 0.34016 0.34079 0.34122 0.34176 0.35470 0.36514 0.52653 0.63925 1.16521 1.18617 RFO step: Lambda=-1.97688453D-05. 1 2 0.00239282 0.00180900 0.83554897 0.01062713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001440 0.000341 0.003648 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.609776e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 7 9 8 10 6 7 11 12 8 13 14 15 16 17 18 1.6365 1.6365 1.4282 1.2044 1.4282 1.2044 1.5421 1.5508 1.1072 1.1068 1.5508 1.1072 1.1068 1.1092 1.1081 1.1092 1.1081 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 8 6 6 6 7 7 11 5 5 5 8 8 13 3 3 3 5 5 15 4 4 4 6 6 17 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 179.8897 179.9089 112.9857 110.1125 110.0399 109.0415 107.2494 107.2111 112.9845 110.1125 110.032 109.043 107.2482 107.2205 112.7666 108.9449 108.9991 109.5067 109.3803 107.0803 112.7685 108.9456 108.9989 109.496 109.3862 107.0829 -DE/DX = 0.0004|-DE/DX = 0.0004|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A27 A28 A29 1 2 1 9 10 9 3 4 3 16 18 16 -1 -1 -2 179.9972 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0 180.0081 180.3046 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 9 9 9 10 10 10 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 15 16 6 17 18 8 13 14 8 13 14 8 13 14 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 -167.3701 70.8319 -45.6945 166.5609 -71.653 44.8768 179.8149 -57.9934 59.9821 57.6242 179.816 -62.2085 -60.3445 61.8472 179.8227 -61.6681 59.8119 176.8722 61.1206 -177.3994 -60.3391 176.9012 -61.6188 55.4416 61.6342 -59.8403 -176.901 -61.1548 177.3707 60.31 -176.9466 61.5788 -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 = 0.0001|-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|-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 0 0 0 164.20759999999996 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 10.565552 0.000000 2.767487 7.849328 0.000000 7.874380 2.767582 5.224457 0.000000 5.052748 5.610756 2.446827 2.973448 0.000000 5.610460 5.052976 2.973250 2.446942 1.533542 0.000000 3.645646 7.093190 1.463814 4.387741 1.525121 2.541912 0.000000 7.069358 3.645763 4.356699 1.463698 2.541978 1.525147 3.901305 0.000000 1.592742 8.996597 1.174855 6.334145 3.519026 4.070406 2.229774 5.501052 0.000000 9.008835 1.592738 6.320741 1.174952 4.070723 3.519272 5.528051 2.229877 7.452324 0.000000 5.321591 5.640735 2.689782 3.302973 1.097080 2.159787 2.153282 2.751435 3.781390 4.229861 0.000000 5.784922 5.231834 3.384266 2.651785 1.096109 2.169417 2.142277 2.802482 4.344360 3.716169 1.764555 0.000000 5.705264 5.326070 3.359188 2.694032 2.159200 1.096929 2.784301 2.155921 4.291433 3.785837 3.062773 2.498282 0.000000 5.185628 5.781245 2.619065 3.381864 2.171141 1.096031 2.771269 2.138568 3.674965 4.341271 2.527390 3.077322 1.763943 0.000000 3.754429 7.314805 2.117786 4.551372 2.154922 2.783215 1.098291 4.208992 2.578317 5.724489 3.059930 2.478136 2.574667 3.108254 0.000000 3.717610 7.595702 2.116091 4.982007 2.144241 3.477292 1.098401 4.681992 2.554724 6.075469 2.472898 2.424942 3.764025 3.781410 1.774381 0.000000 7.237668 3.754107 4.477116 2.117774 2.784059 2.155356 4.185838 1.098347 5.648926 2.578194 2.540431 3.159754 3.062018 2.473938 4.735777 4.847201 0.000000 7.572161 3.717735 4.954393 2.115717 3.477131 2.144002 4.680645 1.098290 6.050075 2.554677 3.741726 3.802562 2.474914 2.420535 4.864148 5.569741 1.774147 0.000000 8.5353357 0.2099339 0.2075134 -9.99351 -9.95877 -9.95860 -9.90580 -9.90563 -7.69874 -7.69858 -5.72167 -5.72151 -5.71392 -5.71376 -5.71071 -5.71055 -0.92931 -0.92868 -0.76032 -0.74448 -0.72997 -0.69249 -0.61251 -0.55574 -0.49601 -0.49103 -0.44742 -0.44678 -0.41576 -0.40413 -0.40403 -0.38785 -0.38316 -0.36158 -0.33821 -0.33021 -0.31918 -0.30722 -0.30119 -0.25017 -0.24938 -0.22627 -0.22578 -0.07646 -0.07322 -0.02283 -0.02273 0.04767 0.04983 0.07922 0.08706 0.10413 0.12696 0.13339 0.13802 0.14670 0.14895 0.16262 0.18216 0.19500 0.21087 0.21630 0.22616 0.23074 0.25434 0.25799 0.28046 0.28521 0.29851 0.30188 0.31308 0.33796 0.36697 0.37417 0.37625 0.39666 0.40816 0.41280 0.44498 0.45907 0.49875 0.51591 0.54771 0.54979 0.55846 0.56728 0.57379 0.58327 0.63469 0.66163 0.67133 0.67316 0.73106 0.73341 0.82433 0.82549 0.85331 0.85730 0.89581 0.91483 0.97697 0.97944 1.04818 1.08652 1.09304 1.11063 1.21467 1.27130 1.29219 1.35080 1.37588 1.44264 5.08889 5.08904 5.09320 5.09345 5.18218 5.18275 7.33887 7.34431 22.43944 22.44743 22.48086 22.54861 22.62680 22.66529 31.48800 31.48973 191.57218 191.57892 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|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|V -88.09581 -88.09565 -14.03886 -14.03861 -9.99372 -9.99351 -9.95877 -9.95860 -9.90580 -9.90563 -7.69874 -7.69858 -5.72167 -5.72151 -5.71392 -5.71376 -5.71071 -5.71055 -0.92931 -0.92868 -0.76032 -0.74448 -0.72997 -0.69249 -0.61251 -0.55574 -0.49601 -0.49103 -0.44742 -0.44678 -0.41576 -0.40413 -0.40403 -0.38785 -0.38316 -0.36158 -0.33821 -0.33021 -0.31918 -0.30722 -0.30119 -0.25017 -0.24938 -0.22627 -0.22578 -0.07646 -0.07322 -0.02283 -0.02273 0.04767 0.04983 0.07922 0.08706 0.10413 0.12696 0.13339 0.13802 0.14670 0.14895 0.16262 0.18216 0.19500 0.21087 0.21630 0.22616 0.23074 0.25434 0.25799 0.28046 0.28521 0.29851 0.30188 0.31308 0.33796 0.36697 0.37417 0.37625 0.39666 0.40816 0.41280 0.44498 0.45907 0.49875 0.51591 0.54771 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0.40371 0.68914 -0.79752 -0.34714 0.45030 0.32902 -0.33130 0.02259 0.34637 -0.49881 0.00076 0.00587 -0.00143 -0.00102 0.00339 -0.00778 -0.00761 0.02177 0.00577 0.01222 0.01186 -0.00478 0.00131 0.00662 0.00268 0.00534 -0.00157 0.00406 0.00002 0.00010 -0.00012 -0.00047 0.00028 -0.00048 0.00019 0.00368 0.00005 0.00072 0.00036 0.00137 -0.00002 -0.00028 -0.00004 0.00033 -0.00016 -0.00012 -0.00263 -0.00301 -0.00189 -0.00208 0.00205 -0.00592 0.01528 -0.01243 -0.05219 -0.03920 -0.03490 0.02976 0.00689 0.00519 0.01093 0.00293 -0.03000 0.05543 -0.08012 0.10082 0.00564 -0.11492 -0.04909 -0.03910 -0.04955 0.06464 0.10082 -0.03060 -0.05668 -0.02706 0.31273 -0.21909 0.13012 0.57567 -0.50152 -0.38426 -0.41034 0.23275 -0.74208 0.97850 0.28549 -0.06334 0.58795 0.72048 -0.83319 -1.28232 0.72264 -0.22268 0.13767 -0.29768 -0.13316 -0.28478 0.07523 -0.50954 -0.58704 -0.61946 -0.26816 -0.41870 -0.15037 -0.55862 0.17587 -0.69178 0.01284 1.36269 0.29877 0.93288 -0.18718 -0.05379 -0.06585 0.33358 0.30124 0.10465 0.53796 0.02545 0.05942 0.15967 -0.11113 0.01498 -0.27322 0.12349 -1.14650 -0.19752 -1.33391 0.02578 -0.84773 0.64744 -0.41171 -1.38124 2.00464 1.13619 -0.44384 -0.48898 0.28380 -0.31159 0.05257 0.32796 -0.00047 -0.03421 0.01411 0.00294 -0.02049 0.02817 0.05604 -0.09367 0.01719 -0.02861 -0.09727 0.11095 0.07309 0.00567 0.02732 0.02645 0.01144 -0.01906 -0.00001 -0.00001 0.00004 -0.00013 -0.00003 -0.00021 -0.00012 -0.00017 -0.00014 -0.00018 -0.00011 -0.00019 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.01395 0.01865 0.03714 0.02583 0.01631 -0.06922 0.07844 -0.00348 -0.05991 -0.10633 0.05360 -0.15251 -0.07430 0.02268 -0.02222 0.02309 -0.04672 -0.03646 0.10880 -0.02124 -0.05917 0.01482 0.12508 -0.02077 -0.04088 -0.04002 -0.06496 -0.00951 -0.00834 0.01305 -0.06319 -0.00880 -0.01107 0.01635 -0.04571 -0.02818 -0.04467 -0.00527 0.00978 -0.01911 0.02377 -0.04894 0.09514 -0.02216 0.00136 0.01915 -0.02119 0.03546 0.02383 0.07735 0.03880 -0.08320 -0.05029 0.05438 -0.02613 -0.04544 0.01219 0.09565 0.00465 0.02633 -0.07805 0.07593 0.03360 -0.07886 0.01632 -0.01302 0.05373 0.03522 -0.00419 0.05066 0.05890 0.00508 -0.05560 -0.12416 0.04647 0.07324 0.00120 -0.04958 -0.01580 -0.10720 0.19534 0.14960 0.22091 -0.03610 0.10190 -0.14244 0.43484 -0.61341 0.77255 0.25589 0.61768 0.21993 -0.36348 -0.11430 0.39995 -0.53011 0.00111 0.00531 0.00092 0.00159 0.00172 -0.00736 -0.00385 0.01825 0.00629 0.01306 0.01095 -0.00326 0.00059 0.00445 0.00371 0.00749 -0.00088 0.00340 0.00005 0.00005 -0.00001 -0.00006 0.00074 -0.00023 0.00087 0.00350 0.00092 -0.00010 0.00081 0.00066 -0.00021 -0.00020 0.00001 0.00032 0.00008 0.00012 -0.00785 -0.00392 -0.00775 -0.00212 -0.00321 -0.00627 0.01146 -0.00327 -0.03052 -0.05080 0.01512 -0.06139 -0.04393 0.01137 -0.00716 0.02233 -0.02448 -0.04820 0.09354 -0.03180 -0.05478 -0.01029 0.12013 -0.02578 -0.06049 -0.05711 -0.09949 -0.02624 -0.02603 0.07127 -0.30381 -0.15211 0.10616 0.42454 -0.56235 -0.16598 -0.73536 -0.15288 -0.50394 -0.13840 0.73983 -0.30575 1.26425 -0.69921 -0.21692 0.96113 -0.33352 0.07258 0.04945 0.74332 0.19335 -0.52077 -0.26597 0.58490 -0.54902 -0.42226 -0.20493 0.99650 -0.34693 0.62377 -0.97069 0.43941 0.54109 -1.51612 0.22297 -0.78845 0.41290 0.42324 0.06274 0.34432 0.01984 0.51849 -0.07977 -0.30674 -0.12067 -0.36823 0.17681 -0.27338 -0.26049 0.25965 -1.03741 -0.11745 -1.45799 -0.10068 -0.75101 0.13822 -0.69055 1.43924 -1.97658 -0.92506 -1.26668 0.03648 0.56987 0.41275 -0.23729 0.32333 -0.00523 -0.03508 -0.00773 -0.00583 -0.00238 0.02801 -0.00495 -0.07760 0.02332 -0.05647 -0.11300 0.07196 0.06928 0.04688 0.01329 0.00800 -0.00073 -0.01556 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22733 0.97765 1.00887 1.09023 0.82159 1.79080 1.80135 1.80400 0.21330 0.21067 0.21019 0.58909 0.73180 0.76762 0.27710 0.75945 0.80116 0.74106 1.22733 0.97765 1.00887 1.09021 0.82158 1.79100 1.80125 1.80389 0.21326 0.21069 0.21021 0.59179 0.73051 0.76622 0.28527 0.75699 0.79560 1.15952 0.83052 0.88188 0.60234 1.01354 0.99391 1.01116 -0.07310 0.18441 0.25412 1.15952 0.83052 0.88189 0.60277 1.00993 0.99576 1.01291 -0.07884 0.18752 0.25517 1.17424 0.81421 0.72735 0.60323 0.86786 0.89879 0.91663 0.05283 0.14456 0.17933 1.17424 0.81421 0.72715 0.60345 0.86992 0.89846 0.91528 0.05700 0.14390 0.17645 1.17430 0.81418 0.73688 0.65867 0.87441 0.83074 0.94267 0.07213 0.12456 0.22070 1.17430 0.81418 0.73707 0.65808 0.86951 0.83182 0.94637 0.07101 0.12486 0.22331 1.17457 0.81378 0.82043 0.51698 1.01282 0.75596 0.80837 0.06359 0.23266 0.22097 1.17457 0.81378 0.82053 0.51685 1.01019 0.75510 0.81183 0.06259 0.23444 0.22003 0.51678 0.27212 0.51497 0.25329 0.51681 0.27105 0.51503 0.25309 0.51605 0.24632 0.51689 0.23390 0.51601 0.24572 0.51700 0.23395 0.0415 0.0264 -0.0933 0.1055 -99.2389 -71.3914 -73.4609 6.0589 -1.4487 0.0448 -17.8751 9.9723 7.9028 6.0589 -1.4487 0.0448 0.3117 0.9470 -1.7665 -0.0077 0.8616 -1.6045 0.0335 0.2872 -0.5686 -0.1219 -6659.7722 -204.4754 -129.6983 29.6932 48.5953 7.3854 -0.3132 54.5622 -2.7301 -1038.4837 -1048.0807 -58.1717 -10.4744 21.5400 4.3962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 10.126428 0.000000 2.840870 7.581737 0.000000 7.579601 2.840878 5.341309 0.000000 5.075663 5.166694 2.481738 3.048567 0.000000 5.167716 5.075479 3.048922 2.481721 1.542076 0.000000 4.269057 6.398451 1.428188 4.483478 1.550832 2.578923 0.000000 6.394383 4.269068 4.481284 1.428191 2.578859 1.550777 3.966526 0.000000 1.636489 8.638375 1.204382 6.231002 3.535786 3.835173 2.632569 5.190140 0.000000 8.637272 1.636501 6.232078 1.204377 3.834431 3.535618 5.193330 2.632567 7.213574 0.000000 5.031955 5.542955 2.751958 3.389328 1.107209 2.185896 2.179772 2.814629 3.623738 4.203942 0.000000 6.115401 4.322959 3.397730 2.745286 1.106775 2.184641 2.155916 2.834706 4.531772 3.208795 1.782150 0.000000 5.550334 5.032274 3.394726 2.752225 2.185890 1.107202 2.817559 2.179737 4.210511 3.623926 3.103233 2.538003 0.000000 4.321901 6.115298 2.742410 3.397728 2.184548 1.106787 2.831772 2.155861 3.206762 4.531672 2.540265 3.101101 1.782261 0.000000 4.746723 6.354798 2.073292 4.644610 2.187253 2.825462 1.109161 4.268817 3.170967 5.252025 3.095838 2.493892 2.610961 3.186378 0.000000 4.745997 6.691563 2.073145 5.097549 2.184803 3.524967 1.108066 4.759072 3.170829 5.655676 2.510489 2.450339 3.811787 3.847789 1.783258 0.000000 6.344642 4.746704 4.638512 2.073305 2.825451 2.187068 4.266821 1.109165 5.243780 3.171030 2.607904 3.191089 3.095702 2.493400 4.812037 4.939694 0.000000 6.688532 4.746209 5.095923 2.073143 3.524976 2.184830 4.759057 1.108066 5.653310 3.170910 3.809937 3.849848 2.510354 2.450627 4.941123 5.658593 1.783290 0.000000 3.6946262 0.2325588 0.2211797 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= 118 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3136 LenP2D= 10496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.04D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -1138.19833956914 -1138.00488941462 0.193450154519 -1138.32796631315 -0.323076898536 -1138.36201704859 -0.034050735435 -1138.37771926994 -0.015702221353 -1138.38018067670 -0.002461406756 -1138.38030915131 -0.000128474609 -1138.38031353214 -0.000004380837 -1138.38033753286 -0.000024000713 -1138.38033456065 0.000002972207 -1138.38033777661 -0.000003215962 -1138.38033780052 -0.000000023905 -1138.38033784211 -0.000000041597 -1138.38033784217 -0.000000000054 -1138.38033784235 -0.000000000179 -1138.38033784236 -0.000000000013 -1138.38033784 16 1.135639610283e+03 -3.830472841813e+03 9.854614559278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63095545e-02 1.04043221e-02 -3.67238963e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023666007 0.000218715 -0.003681387 -0.023548470 -0.000655471 0.004457988 -0.097515435 0.001199874 0.013330570 0.096597395 0.000668775 -0.016449167 -0.001466103 -0.002910994 -0.001921026 0.001422140 0.002550188 0.002235469 -0.039883472 0.012067246 0.003714571 0.039874531 -0.011103770 -0.005788080 0.117051124 -0.015620229 -0.009747305 -0.116587254 0.013638091 0.013742878 0.000371958 0.000194723 0.007001290 -0.005343755 0.004633406 -0.002513841 -0.000764198 -0.000206450 -0.007089341 0.005853406 -0.004469843 0.002673470 0.002255281 -0.001314719 -0.006040396 0.004884354 0.003623049 0.002292915 -0.001907004 0.001233008 0.006051815 -0.004960507 -0.003745599 -0.002270422 0.117051124 0.031138895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1138.43257732544 -1138.43356071660 -0.000983391168 -1138.43356780646 -0.000007089853 -1138.43356786794 -0.000000061482 -1138.43357006655 -0.000002198607 -1138.43355355664 0.000016509908 -1138.43355350099 0.000000055648 -1138.43355337058 0.000000130408 -1138.43355365115 -0.000000280572 -1138.43355366904 -0.000000017890 -1138.43355366938 -0.000000000337 -1138.43355366938 -0.000000000001 -1138.43355366938 0.000000000000 -1138.43355367 13 1.134664715231e+03 -3.814648134532e+03 9.780863153657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 V -88.077412 -88.077394 -14.050313 -14.050295 -10.004425 -10.004408 -9.984969 -9.984953 -9.932101 -9.932015 -7.678964 -7.678946 -5.703166 -5.703148 -5.692194 -5.692176 -5.692098 -5.692080 -0.897485 -0.896199 -0.774609 -0.747255 -0.709688 -0.695253 -0.655886 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121.096228 121.096228 22.042943 22.042944 15.954832 15.954833 15.959293 15.959542 15.958454 15.956991 18.391742 18.391742 17.449094 17.449094 17.467863 17.467864 17.467999 17.467999 2.129457 2.155405 1.567109 1.790900 2.161397 2.176165 1.774248 1.513292 1.477662 1.243193 1.093471 1.045257 1.236484 1.280108 1.498661 2.201614 2.163860 1.325819 1.426806 1.316076 1.211778 1.311430 1.255582 1.869568 1.846502 1.842335 1.842489 1.929227 1.958881 1.910450 1.913484 2.525486 2.531112 1.122431 1.192176 1.176713 1.086103 1.155647 1.645218 1.251052 1.258663 1.381263 1.419654 1.486148 1.195736 1.236672 1.319956 1.586535 1.103858 1.339408 1.518181 1.423348 1.664734 1.767551 1.242242 1.852637 1.742087 1.936987 1.823922 1.789968 2.116111 1.941309 1.858665 1.686481 2.463190 1.716386 2.939870 2.697600 2.728110 2.639907 2.641762 2.684453 2.230626 2.226683 2.765175 2.341019 2.335941 3.343069 4.273436 4.637918 2.977383 2.934489 2.764648 3.056154 2.969088 2.612088 2.634443 2.513799 2.574708 2.687069 2.773487 3.019251 3.216578 3.122547 3.358936 3.119043 13.848399 13.848438 13.848558 13.848554 13.933421 13.932620 29.687922 29.695236 57.403463 57.403644 57.413217 57.402487 57.390332 57.374187 80.069510 80.069491 495.071916 495.081708 1.134664715231D+03 PT814.100S 2017-07-12T17:05:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N N C C C C C C H H H H H H H H 0.176742 0.176602 0.141690 0.142850 -0.379038 -0.380055 -0.449228 -0.450520 -0.420155 -0.419923 0.211106 0.231742 0.212136 0.231884 0.237627 0.249211 0.238275 0.249055 0.00000 -10.00441 -9.98497 -9.98495 -9.93210 -9.93202 -7.67896 -7.67895 -5.70317 -5.70315 -5.69219 -5.69218 -5.69210 -5.69208 -0.89749 -0.89620 -0.77461 -0.74726 -0.70969 -0.69525 -0.65589 -0.58883 -0.50898 -0.50764 -0.45499 -0.45382 -0.43414 -0.39732 -0.39495 -0.38677 -0.38516 -0.36284 -0.34680 -0.33853 -0.33609 -0.32557 -0.32202 -0.21855 -0.21834 -0.21772 -0.21742 -0.03089 -0.02968 -0.02858 -0.02835 0.02906 0.03081 0.05100 0.07021 0.09139 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74107 1.22732 0.97775 1.00914 1.08924 0.82837 1.79317 1.79831 1.80371 0.21265 0.21159 0.21050 0.62172 0.68896 0.75958 0.45307 0.63790 0.82532 0.74107 1.22732 0.97775 1.00914 1.08924 0.82836 1.79314 1.79832 1.80373 0.21265 0.21159 0.21049 0.62142 0.68907 0.75978 0.45226 0.63822 0.82584 1.15910 0.83118 0.84323 0.48001 1.01925 1.03488 1.05354 -0.06557 0.09550 0.30584 1.15910 0.83118 0.84323 0.48002 1.01915 1.03494 1.05359 -0.06665 0.09596 0.30639 1.17429 0.81427 0.72660 0.61759 0.87115 0.88370 0.90725 0.09595 0.10116 0.16541 1.17429 0.81427 0.72659 0.61755 0.87145 0.88359 0.90710 0.09639 0.10098 0.16527 1.17429 0.81433 0.73381 0.64106 0.79943 0.88479 0.96260 0.06658 0.13287 0.19785 1.17429 0.81433 0.73382 0.64103 0.79918 0.88493 0.96271 0.06659 0.13287 0.19796 1.17457 0.81431 0.80007 0.63108 0.91163 0.84749 0.77976 0.16868 0.18280 0.21754 1.17457 0.81431 0.80007 0.63108 0.91196 0.84735 0.77958 0.16846 0.18287 0.21766 0.51157 0.26895 0.51039 0.25572 0.51158 0.26885 0.51038 0.25575 0.50942 0.25379 0.51007 0.24080 0.50942 0.25374 0.51008 0.24080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N N C C C C C C H H H H H H H H 0.110621 0.110594 0.243029 0.243090 -0.357369 -0.357469 -0.407620 -0.407718 -0.527934 -0.527911 0.219479 0.233889 0.219571 0.233868 0.236789 0.249124 0.236844 0.249122 0.00000 1.70413080e-03 1.29253163e-03 -5.58904328e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0043 0.0033 -0.0142 0.0152 -114.1921 -70.8789 -73.0252 12.7903 -2.6889 -0.2982 -28.1600 15.1532 13.0068 12.7903 -2.6889 -0.2982 -0.8489 -1.1717 2.9970 -0.0529 -0.5323 1.4291 -0.1286 -0.3932 0.9536 -0.1906 -6301.4395 -510.8104 -131.7999 521.5134 -121.5953 397.4808 34.2318 -94.5227 29.7353 -1004.2968 -944.9109 -110.9055 12.5809 -28.1964 132.7089 0 -1138.4335537 9.201E-9 5.44E-4 -20.9362663,11.2659992,9.6702672,9.509307,-1.999101,-0.2216975 C01 [X(C6H8N2S2)] 0.0017041 0.0012925 -0.005589 @ -0.000427933 0.000210880 -0.000107349 0.000433509 -0.000217545 0.000089912 0.000175662 0.000022728 -0.000329993 -0.000175161 -0.000028402 0.000319317 0.000540409 0.000392966 -0.000167823 -0.000529673 -0.000376457 0.000160636 -0.001768325 0.000746020 0.000040191 0.001755668 -0.000742719 -0.000039808 0.001476394 -0.001007852 0.000501725 -0.001483891 0.001020028 -0.000466341 -0.000009961 -0.000049262 -0.000026147 -0.000028222 -0.000068743 0.000024143 0.000033896 0.000042457 0.000021386 0.000016272 0.000060967 -0.000018465 0.000061589 -0.000014401 0.000075861 0.000077905 -0.000093628 -0.000065316 -0.000072973 0.000009384 -0.000077344 -0.000075165 0.000093579 0.000065417 164.20759999999996 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138238 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8038.inp" -scrdir="/scratch/" chk=000138238-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 000138238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 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 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| 0.001705 0.000533 0.095520 0.038479 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.213524e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.4635958751 132 296 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 10.126427 0.000000 2.840869 7.581737 0.000000 7.579601 2.840877 5.341309 0.000000 5.075662 5.166694 2.481738 3.048568 0.000000 5.167715 5.075479 3.048922 2.481721 1.542076 0.000000 4.269056 6.398450 1.428188 4.483478 1.550832 2.578923 0.000000 6.394382 4.269067 4.481284 1.428191 2.578860 1.550777 3.966526 0.000000 1.636489 8.638374 1.204382 6.231002 3.535786 3.835172 2.632568 5.190140 0.000000 8.637272 1.636501 6.232078 1.204377 3.834431 3.535618 5.193330 2.632567 7.213573 0.000000 5.031955 5.542954 2.751958 3.389328 1.107209 2.185895 2.179772 2.814629 3.623738 4.203942 0.000000 6.115400 4.322959 3.397730 2.745287 1.106775 2.184641 2.155916 2.834706 4.531772 3.208796 1.782149 0.000000 5.550333 5.032274 3.394726 2.752225 2.185891 1.107202 2.817558 2.179737 4.210510 3.623926 3.103233 2.538003 0.000000 4.321901 6.115297 2.742410 3.397729 2.184549 1.106787 2.831772 2.155862 3.206762 4.531672 2.540265 3.101102 1.782260 0.000000 4.746722 6.354798 2.073293 4.644610 2.187253 2.825462 1.109162 4.268817 3.170968 5.252025 3.095838 2.493892 2.610961 3.186379 0.000000 4.745997 6.691562 2.073145 5.097549 2.184803 3.524967 1.108067 4.759072 3.170829 5.655676 2.510489 2.450339 3.811787 3.847790 1.783258 0.000000 6.344642 4.746704 4.638512 2.073305 2.825451 2.187068 4.266820 1.109165 5.243780 3.171030 2.607904 3.191089 3.095702 2.493399 4.812037 4.939693 0.000000 6.688532 4.746208 5.095923 2.073143 3.524976 2.184830 4.759056 1.108065 5.653310 3.170909 3.809937 3.849848 2.510353 2.450627 4.941122 5.658593 1.783290 0.000000 C6H8N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2,7.2,8.2,9.1,10.1/rA:18S1S1N2N2CCCCC2C2HHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 3.6946270 0.2325588 0.2211797 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= 3570 NPrTT= 17252 LenC2= 3136 LenP2D= 10496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.04D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 121 121 121 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1138.33205067243 -1138.30311111271 0.028939559719 -1138.33392715812 -0.030816045411 -1138.33600396840 -0.002076810275 -1138.43086814495 -0.094864176551 -1138.43293689311 -0.002068748164 -1138.43349864021 -0.000561747103 -1138.43353432867 -0.000035688453 -1138.43354803369 -0.000013705026 -1138.43354800394 0.000000029752 -1138.43354793811 0.000000065827 -1138.43354814151 -0.000000203393 -1138.43354816757 -0.000000026067 -1138.43354816842 -0.000000000851 -1138.43354816845 -0.000000000025 -1138.43354816846 -0.000000000011 -1138.43354817 16 1.134664708854e+03 -3.814648528267e+03 9.780866753695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 4.24D+02 9.51D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 2.95D+02 2.56D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 1.63D+00 2.54D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 2.65D-03 7.64D-03. 38 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 5.53D-07 8.54D-05. 7 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 3.63D-11 7.65D-07. 1 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 5.49D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.97D-15 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.223 45.603 85.593 2.444 1.233 58.164 384.236 151.066 168.704 10.890 6.076 88.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT432S 2017-07-12T17:08:01.000+02:00 -88.07741 -88.07739 -14.05030 -14.05028 -10.00442 -10.00440 -9.98497 -9.98496 -9.93211 -9.93202 -7.67896 -7.67894 -5.70316 -5.70314 -5.69219 -5.69217 -5.69209 -5.69207 -0.89748 -0.89619 -0.77461 -0.74725 -0.70968 -0.69525 -0.65588 -0.58883 -0.50897 -0.50764 -0.45500 -0.45382 -0.43414 -0.39731 -0.39494 -0.38676 -0.38516 -0.36284 -0.34679 -0.33853 -0.33609 -0.32557 -0.32202 -0.21854 -0.21833 -0.21771 -0.21742 -0.03089 -0.02968 -0.02857 -0.02834 0.02906 0.03081 0.05099 0.07023 0.09140 0.10102 0.11515 0.11997 0.12167 0.12627 0.13452 0.16997 0.17799 0.18763 0.19226 0.19988 0.21973 0.22350 0.23160 0.26462 0.26794 0.27615 0.29988 0.31221 0.31738 0.35259 0.36035 0.37008 0.38078 0.39045 0.40164 0.41939 0.43446 0.45732 0.48557 0.53868 0.57360 0.57634 0.57906 0.58386 0.58865 0.67949 0.68695 0.72051 0.72987 0.77249 0.78581 0.82642 0.82846 0.85232 0.87443 0.88315 0.92910 0.99151 1.01284 1.06058 1.06830 1.07448 1.10653 1.17574 1.22479 1.25147 1.31422 1.34719 1.39270 5.10949 5.10958 5.10980 5.11024 5.18206 5.18232 7.32485 7.33167 22.37930 22.37980 22.44181 22.52280 22.58537 22.61902 31.45921 31.46190 191.55004 191.55887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N N C C C C C C H H H H H H H H 0.110695 0.110669 0.243088 0.243151 -0.357304 -0.357396 -0.407835 -0.407939 -0.527976 -0.527955 0.219484 0.233886 0.219573 0.233864 0.236839 0.249132 0.236894 0.249130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.110695 0.110669 0.243088 0.243151 0.096066 0.096041 0.078135 0.078086 -0.527976 -0.527955 0.00000 -1.30812781e-03 2.24958520e-03 5.38831602e-03 1.89222891e+02 4.56028554e+01 8.55925313e+01 2.44438364e+00 1.23263531e+00 5.81638835e+01 -13.1975 -11.8678 -7.8982 -6.8139 0.0003 0.0006 0.0035 11.4590 22.5614 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 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 -12.0287 -11.6533 11.4593 31.6535 58.1867 107.5703 150.7145 235.7745 260.7789 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