Gaussian 09 GINC-KIMIK2077 CBGUSER 000142109 EM64L-G09RevD.01 18-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 122.1279 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27702.inp" -scrdir="/scratch/" chk=000142109.chk nprocshared=4 mem=3GB #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 000142109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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 1 2 2 2 3 4 5 5 7 7 7 8 8 8 6 8 3 5 7 4 6 6 9 10 11 12 13 14 15 1.7405 1.824 1.3429 1.3609 1.4407 1.3285 1.3673 1.3723 1.0812 1.0927 1.0928 1.0928 1.093 1.0932 1.093 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 6 3 3 5 2 3 2 2 6 1 1 4 2 2 2 10 10 11 1 1 1 13 13 14 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 5 7 7 4 6 6 9 9 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 103.0137 111.6382 120.6492 127.7125 107.2721 107.8944 103.5621 123.0909 133.347 123.3662 127.0006 109.6332 109.4318 108.3888 108.3951 109.9844 110.0013 110.598 109.1369 110.1677 110.2528 108.8919 108.8067 109.5535 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 8 8 6 6 6 5 7 3 3 7 7 3 3 3 5 5 5 2 3 3 2 2 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 6 6 8 8 8 3 3 5 5 5 5 7 7 7 7 7 7 4 6 6 6 6 6 6 4 5 13 14 15 4 4 6 9 6 9 10 11 12 10 11 12 6 1 5 1 4 1 4 29.9845 -150.0026 177.3017 57.7928 -63.2423 -0.0368 -179.9596 0.0419 -179.9893 179.958 -0.0732 179.9926 -60.0612 60.0221 0.0833 120.0295 -119.8872 0.0152 -179.9781 0.011 179.957 -0.0316 -0.0071 -179.9956 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 73 100 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= 2211 NPrTT= 10919 LenC2= 2104 LenP2D= 7465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.77D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00287 0.00956 0.01686 0.02019 0.02131 0.05181 0.05556 0.07678 0.07739 0.09870 0.10362 0.12259 0.14986 0.15899 0.16071 0.16098 0.16279 0.16716 0.19993 0.20858 0.24877 0.25153 0.26527 0.29995 0.31975 0.34413 0.34484 0.34501 0.34517 0.34580 0.34896 0.35983 0.37937 0.40638 0.48186 0.50079 0.52287 0.59511 RFO step: Lambda=-1.04108212D-07. 1 2 0.00098012 0.00000050 0.00000048 0.00000013 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 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.41425 3.56249 2.65180 2.61096 2.77057 2.56858 2.63634 2.65449 2.05030 2.08007 2.08258 2.08271 2.08020 2.07639 2.07645 1.73047 1.93819 2.08419 2.26080 1.85581 1.89979 1.82563 2.15526 2.30230 2.15722 2.22060 1.90537 1.90948 1.91844 1.91936 1.90756 1.90781 1.90108 1.83929 1.91538 1.91607 1.93747 1.93726 1.91701 0.00816 -3.13296 3.13650 1.04925 -1.05932 0.00008 -3.14011 -0.00009 3.14101 3.13991 -0.00217 -3.13041 -1.03570 1.05720 0.01289 2.10760 -2.08269 -0.00003 -3.14122 -0.00002 3.14124 0.00006 0.00020 -3.14098 -0.00001 0.00005 -0.00015 -0.00002 -0.00002 0.00002 -0.00006 -0.00010 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00016 -0.00039 0.00002 -0.00001 0.00017 0.00004 -0.00026 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00007 0.00005 0.00012 0.00003 -0.00015 -0.00001 -0.00013 -0.00005 -0.00009 0.00014 -0.00020 0.00013 0.00007 -0.00006 -0.00013 -0.00006 0.00009 0.00008 0.00009 -0.00008 -0.00010 -0.00016 0.00011 0.00016 0.00006 -0.00144 -0.00144 -0.00113 -0.00116 -0.00107 0.00028 -0.00007 -0.00032 0.00005 0.00008 0.00045 0.00090 0.00089 0.00088 0.00047 0.00046 0.00045 -0.00012 -0.00007 -0.00007 0.00024 0.00024 -0.00018 -0.00018 -0.00013 0.00014 -0.00027 0.00003 0.00003 0.00005 -0.00007 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00006 -0.00002 0.00000 -0.00024 0.00007 -0.00001 -0.00006 0.00002 -0.00005 -0.00008 -0.00001 0.00009 -0.00010 0.00006 0.00004 0.00001 -0.00005 0.00011 -0.00002 -0.00004 -0.00001 -0.00018 -0.00006 0.00005 0.00005 0.00006 0.00006 0.00017 0.00048 0.00001 0.00008 0.00001 -0.00020 -0.00019 0.00015 -0.00007 0.00014 -0.00009 0.00127 0.00122 0.00124 0.00128 0.00123 0.00125 0.00016 0.00019 -0.00007 -0.00032 -0.00005 -0.00007 0.00020 0.00008 0.00030 -0.00065 0.00005 0.00002 0.00022 -0.00003 -0.00028 -0.00001 -0.00004 -0.00006 -0.00002 -0.00006 -0.00006 -0.00006 -0.00020 0.00019 0.00002 -0.00021 0.00001 -0.00018 -0.00014 -0.00010 0.00023 -0.00030 0.00019 0.00011 -0.00004 -0.00018 0.00005 0.00007 0.00003 0.00008 -0.00026 -0.00016 -0.00011 0.00016 0.00022 0.00012 -0.00127 -0.00096 -0.00112 -0.00108 -0.00106 0.00008 -0.00026 -0.00016 -0.00002 0.00022 0.00036 0.00217 0.00211 0.00212 0.00175 0.00169 0.00171 0.00004 0.00012 -0.00015 -0.00009 0.00019 -0.00025 0.00003 3.41433 3.56279 2.65114 2.61101 2.77059 2.56880 2.63631 2.65421 2.05029 2.08003 2.08251 2.08269 2.08014 2.07633 2.07638 1.73028 1.93838 2.08421 2.26059 1.85581 1.89961 1.82549 2.15516 2.30253 2.15691 2.22079 1.90548 1.90944 1.91825 1.91941 1.90763 1.90784 1.90116 1.83903 1.91522 1.91596 1.93763 1.93748 1.91712 0.00689 -3.13392 3.13538 1.04816 -1.06038 0.00016 -3.14037 -0.00025 3.14099 3.14014 -0.00181 -3.12824 -1.03359 1.05932 0.01464 2.10929 -2.08098 0.00001 -3.14110 -0.00017 3.14115 0.00025 -0.00004 -3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000030 0.002850 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 4 5 5 7 7 7 8 8 8 6 8 3 5 7 4 6 6 9 10 11 12 13 14 15 1.8067 1.8852 1.4033 1.3817 1.4661 1.3592 1.3951 1.4047 1.085 1.1007 1.1021 1.1021 1.1008 1.0988 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 A20 A21 A22 A23 A24 6 3 3 5 2 3 2 2 6 1 1 4 2 2 2 10 10 11 1 1 1 13 13 14 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 5 7 7 4 6 6 9 9 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 99.1489 111.05 119.4153 129.5346 106.3298 108.8499 104.6007 123.4871 131.9122 123.5994 127.2311 109.1695 109.4054 109.9183 109.9714 109.2952 109.3092 108.9239 105.3837 109.7429 109.7826 111.0087 110.9966 109.8363 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 6 6 6 5 7 3 3 7 7 3 3 3 5 5 5 2 3 3 2 2 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 6 6 8 8 8 3 3 5 5 5 5 7 7 7 7 7 7 4 6 6 6 6 6 4 5 13 14 15 4 4 6 9 6 9 10 11 12 10 11 12 6 1 5 1 4 1 0.4677 -179.5053 179.7081 60.1174 -60.6948 0.0043 -179.9149 -0.0049 179.9668 179.9038 -0.1244 -179.3591 -59.341 60.5729 0.7386 120.7567 -119.3293 -0.0019 -179.9784 -0.0012 179.9799 0.0037 0.0116 -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 0 122.1279 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.855150 0.000000 3.854166 1.342855 0.000000 2.741634 2.151159 1.328485 0.000000 2.790654 1.360902 2.236754 2.239123 0.000000 1.740522 2.147390 2.179576 1.367277 1.372341 0.000000 5.228533 1.440720 2.418978 3.521331 2.515238 3.562845 0.000000 1.824042 4.798854 4.342317 3.061976 4.073934 2.790407 6.219453 0.000000 3.219122 2.151239 3.259584 3.305567 1.081227 2.255968 2.842147 4.722750 0.000000 5.423152 2.077740 3.312293 4.222063 2.637099 3.922910 1.092656 6.627631 2.518505 0.000000 5.781087 2.064791 2.704684 3.882593 3.194615 4.105531 1.092842 6.537432 3.573457 1.790084 0.000000 5.780476 2.064810 2.704483 3.882113 3.193879 4.104871 1.092763 6.776707 3.572720 1.790205 1.796860 0.000000 2.414328 5.822339 5.424796 4.136899 4.983962 3.750661 7.238731 1.093013 5.506142 7.577642 7.578238 7.808690 0.000000 2.428443 4.708320 4.249555 3.119846 4.104490 2.965967 6.056221 1.093245 4.764121 6.485458 6.201076 6.724811 1.778668 0.000000 2.429442 4.876985 4.161066 2.855363 4.381907 3.015322 6.302572 1.093040 5.185475 6.853196 6.624074 6.712959 1.777555 1.786000 0.000000 5.4603926 0.9887730 0.8651112 -9.94805 -9.94721 -9.91094 -7.68923 -5.71284 -5.70662 -5.69771 -1.04245 -0.86181 -0.77547 -0.71995 -0.68850 -0.61605 -0.55957 -0.54361 -0.48397 -0.46042 -0.42735 -0.40846 -0.39093 -0.38804 -0.37538 -0.35973 -0.29970 -0.27478 -0.26447 -0.25646 -0.22073 -0.18373 -0.04571 -0.00248 0.03524 0.05153 0.07640 0.08282 0.10618 0.13298 0.13448 0.14849 0.16384 0.17588 0.18357 0.19363 0.20867 0.21947 0.23325 0.25139 0.26230 0.28773 0.30923 0.31606 0.33334 0.35718 0.37126 0.40939 0.42222 0.46544 0.48322 0.48907 0.49818 0.51306 0.54215 0.58644 0.59272 0.60642 0.63673 0.65083 0.68171 0.76167 0.76813 0.82435 0.86545 0.89230 0.93258 0.99813 1.05173 1.06505 1.06773 1.07348 1.08525 1.13853 1.15439 1.26782 1.39368 1.45256 5.13323 5.14667 5.21003 7.43091 22.34890 22.51056 22.55220 22.65730 31.32383 31.45637 31.54784 191.69022 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 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 -88.08551 -14.09398 -14.05254 -14.01836 -9.95362 -9.94805 -9.94721 -9.91094 -7.68923 -5.71284 -5.70662 -5.69771 -1.04245 -0.86181 -0.77547 -0.71995 -0.68850 -0.61605 -0.55957 -0.54361 -0.48397 -0.46042 -0.42735 -0.40846 -0.39093 -0.38804 -0.37538 -0.35973 -0.29970 -0.27478 -0.26447 -0.25646 -0.22073 -0.18373 -0.04571 -0.00248 0.03524 0.05153 0.07640 0.08282 0.10618 0.13298 0.13448 0.14849 0.16384 0.17588 0.18357 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74099 1.22743 0.97661 1.00869 1.07826 0.80859 1.78920 1.79928 1.80943 0.21192 0.21058 0.20925 0.58937 0.71446 0.84043 0.24394 0.59631 0.87449 1.15928 0.83092 0.85930 0.59921 1.01353 0.95942 1.10858 0.07328 0.04914 0.38457 1.16016 0.82988 0.92478 0.84318 0.91807 0.97207 0.91281 0.07895 0.15543 0.26909 1.15995 0.83003 0.90638 0.78665 0.92266 1.06003 0.88819 0.05195 0.18366 0.28767 1.17423 0.81429 0.75694 0.42980 0.85410 0.93161 0.86654 0.01805 0.17637 0.22560 1.17425 0.81416 0.76764 0.51434 0.92024 0.86846 0.86691 -0.01357 0.06356 0.26594 1.17418 0.81442 0.74204 0.67943 0.76905 0.97418 0.98128 0.06455 0.18578 0.21197 1.17420 0.81438 0.72616 0.81265 0.90734 0.88053 0.94459 0.19725 0.16301 0.23654 0.51004 0.20115 0.51320 0.25916 0.51181 0.22738 0.51174 0.22668 0.50838 0.23962 0.50946 0.22164 0.50776 0.20090 -2.3424 2.6197 -1.3988 3.7824 -40.8922 -59.0569 -55.7575 -7.2530 -1.3627 0.4199 11.0100 -7.1547 -3.8553 -7.2530 -1.3627 0.4199 -53.3648 -6.1783 -3.5837 -21.5364 -9.6678 -8.8451 -20.4465 -9.6641 -1.7415 0.1302 -1216.8309 -283.7605 -89.8364 -53.1974 -20.1409 -46.9362 -5.7125 -10.8976 -3.9656 -294.1902 -251.3455 -65.1798 -3.7030 1.5493 -8.9931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1279 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.975449 0.000000 3.977793 1.403270 0.000000 2.828477 2.211168 1.359234 0.000000 2.882450 1.381659 2.295855 2.281759 0.000000 1.806742 2.204684 2.240339 1.395093 1.404694 0.000000 5.380745 1.466124 2.477818 3.597470 2.576310 3.650209 0.000000 1.885186 4.888701 4.321281 2.962233 4.197396 2.810937 6.353981 0.000000 3.283799 2.177236 3.328044 3.348372 1.084971 2.277374 2.922285 4.892515 0.000000 5.589775 2.105586 3.386090 4.312458 2.711499 4.024936 1.100727 6.828023 2.620756 0.000000 5.956957 2.113040 2.771434 3.975654 3.277566 4.214506 1.102051 6.792583 3.674654 1.796606 0.000000 5.951974 2.113760 2.780779 3.980127 3.270979 4.211873 1.102123 6.796711 3.663293 1.796820 1.793602 0.000000 2.422127 5.912489 5.414024 4.056302 5.100229 3.764076 7.377822 1.100794 5.669067 7.783836 7.834920 7.838798 0.000000 2.482074 4.846250 4.130154 2.835018 4.338338 2.980468 6.276948 1.098780 5.124670 6.836132 6.540914 6.789272 1.812821 0.000000 2.482638 4.855937 4.136592 2.838142 4.348079 2.986493 6.287451 1.098809 5.135679 6.850938 6.791241 6.556033 1.812714 1.798357 0.000000 5.2391432 0.9558330 0.8168552 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= 100 100 100 100 100 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 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= 2211 NPrTT= 10919 LenC2= 2099 LenP2D= 7417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.09D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -718.251278072963 -718.263114248136 -0.011836175172 -718.340804951615 -0.077690703480 -718.328300600323 0.012504351292 -718.375608739011 -0.047308138688 -718.376086521436 -0.000477782426 -718.376122914561 -0.000036393124 -718.376130153763 -0.000007239202 -718.376130507305 -0.000000353542 -718.376135315723 -0.000004808418 -718.376135307395 0.000000008328 -718.376135302082 0.000000005313 -718.376135421127 -0.000000119044 -718.376135427160 -0.000000006033 -718.376135427277 -0.000000000118 -718.376135427276 0.000000000001 -718.376135427272 0.000000000004 -718.376135427 17 7.166177068073e+02 -2.557571813445e+03 6.900713404683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14775447. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.21575439e-01 1.03066556e+00 -5.50313933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 6 6 6 6 1 1 1 1 1 1 1 0.022222348 0.034072082 0.012097418 -0.016398497 0.024001355 -0.000968552 -0.016730828 -0.043381930 -0.000055947 0.018653251 -0.020896455 0.004115198 -0.008685374 0.026007602 -0.003345527 0.016876004 -0.001048615 -0.001725644 -0.006247921 -0.002050017 -0.000022788 0.003883609 -0.017920202 -0.005982415 0.001457586 0.001974913 -0.000913415 -0.002249979 0.004206204 -0.000604630 -0.006516338 -0.002305967 -0.003487801 -0.007330558 -0.001735343 0.002517013 0.003577647 0.006021703 0.001690748 -0.001351005 -0.002563754 -0.004768061 -0.001159945 -0.004381575 0.001454403 0.043381930 0.012768295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.387106541301 -718.387161739453 -0.000055198151 -718.387162116911 -0.000000377458 -718.387162224274 -0.000000107363 -718.387162555645 -0.000000331371 -718.387162558322 -0.000000002677 -718.387162559027 -0.000000000705 -718.387162559032 -0.000000000005 -718.387162559047 -0.000000000015 -718.387162559 9 7.159335412856e+02 -2.537394267113e+03 6.804947042872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774668. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.093608 -14.092697 -14.055540 -14.023180 -9.956942 -9.955632 -9.953498 -9.916823 -7.694675 -5.718329 -5.712888 -5.703358 -1.006169 -0.845230 -0.757938 -0.707536 -0.676431 -0.604490 -0.553720 -0.537636 -0.478540 -0.443240 -0.420048 -0.403770 -0.387341 -0.381794 -0.368243 -0.349867 -0.302975 -0.269961 -0.267288 -0.255489 -0.226636 -0.184607 -0.055032 -0.001454 0.004392 0.028614 0.072645 0.074731 0.093906 0.126068 0.127035 0.146992 0.158856 0.170829 0.172149 0.179632 0.209784 0.213640 0.222402 0.254270 0.262615 0.289700 0.301654 0.312101 0.325109 0.351641 0.375153 0.395596 0.420117 0.448991 0.463630 0.486434 0.488590 0.501328 0.528949 0.586436 0.592839 0.605131 0.628150 0.650708 0.667674 0.750701 0.767507 0.829280 0.858570 0.896977 0.934490 0.985716 1.039543 1.061838 1.073468 1.077717 1.093893 1.143887 1.175427 1.262632 1.395324 1.458928 5.122105 5.133365 5.189772 7.418035 22.336442 22.502061 22.549617 22.632292 31.335562 31.436255 31.535494 191.670345 121.096213 22.045481 22.048853 22.046583 15.957428 15.955071 15.955286 15.956521 18.392685 17.452392 17.460727 17.473863 1.914991 2.080651 1.941562 1.792518 1.835567 1.717644 1.746126 1.811817 1.447875 1.146046 1.530130 1.339263 1.177518 1.061574 1.124486 1.458092 1.877356 1.587020 1.921156 1.563318 2.182726 1.868231 2.096388 1.886184 1.856223 2.432458 1.585087 1.344643 1.770305 1.359238 1.414502 0.863753 1.555383 0.937569 1.586191 1.240400 1.504007 1.981684 1.704669 1.329008 1.426271 1.870679 1.854747 1.335941 1.911072 2.105569 1.919014 1.512004 2.144025 2.715178 2.995029 2.143449 2.113874 2.600551 2.252144 2.141392 2.269878 2.403079 2.288882 2.092705 2.688605 2.224932 2.377958 2.877588 2.871438 3.066740 2.910910 2.667525 2.516758 2.725470 2.527951 2.771911 2.720535 2.926203 2.763470 3.611082 3.619823 4.010659 13.840131 13.884284 13.886826 29.760414 57.405105 57.394125 57.392532 57.395642 80.107790 80.061059 80.049224 495.222947 7.159335412856D+02 PT615.500S 2017-07-18T00:11:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C H H H H H H H 0.270763 -0.037224 -0.064435 -0.077170 -0.247534 -0.241932 -0.596883 -0.856646 0.288806 0.227642 0.260805 0.261578 0.252003 0.268891 0.291335 0.00000 -9.95563 -9.95350 -9.91682 -7.69467 -5.71833 -5.71289 -5.70336 -1.00617 -0.84523 -0.75794 -0.70754 -0.67643 -0.60449 -0.55372 -0.53764 -0.47854 -0.44324 -0.42005 -0.40377 -0.38734 -0.38179 -0.36824 -0.34987 -0.30297 -0.26996 -0.26729 -0.25549 -0.22664 -0.18461 -0.05503 -0.00145 0.00439 0.02861 0.07265 0.07473 0.09391 0.12607 0.12703 0.14699 0.15886 0.17083 0.17215 0.17963 0.20978 0.21364 0.22240 0.25427 0.26262 0.28970 0.30165 0.31210 0.32511 0.35164 0.37515 0.39560 0.42012 0.44899 0.46363 0.48643 0.48859 0.50133 0.52895 0.58644 0.59284 0.60513 0.62815 0.65071 0.66767 0.75070 0.76751 0.82928 0.85857 0.89698 0.93449 0.98572 1.03954 1.06184 1.07347 1.07772 1.09389 1.14389 1.17543 1.26263 1.39532 1.45893 5.12210 5.13336 5.18977 7.41803 22.33644 22.50206 22.54962 22.63229 31.33556 31.43626 31.53549 191.67035 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 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 -88.09361 -14.09270 -14.05554 -14.02318 -9.95694 -9.95563 -9.95350 -9.91682 -7.69467 -5.71833 -5.71289 -5.70336 -1.00617 -0.84523 -0.75794 -0.70754 -0.67643 -0.60449 -0.55372 -0.53764 -0.47854 -0.44324 -0.42005 -0.40377 -0.38734 -0.38179 -0.36824 -0.34987 -0.30297 -0.26996 -0.26729 -0.25549 -0.22664 -0.18461 -0.05503 -0.00145 0.00439 0.02861 0.07265 0.07473 0.09391 0.12607 0.12703 0.14699 0.15886 0.17083 0.17215 0.17963 0.20978 0.21364 0.22240 0.25427 0.26262 0.28970 0.30165 0.31210 0.32511 0.35164 0.37515 0.39560 0.42012 0.44899 0.46363 0.48643 0.48859 0.50133 0.52895 0.58644 0.59284 0.60513 0.62815 0.65071 0.66767 0.75070 0.76751 0.82928 0.85857 0.89698 0.93449 0.98572 1.03954 1.06184 1.07347 1.07772 1.09389 1.14389 1.17543 1.26263 1.39532 1.45893 5.12210 5.13336 5.18977 7.41803 22.33644 22.50206 22.54962 22.63229 31.33556 31.43626 31.53549 191.67035 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00038 -0.00182 0.00000 0.00068 -0.00251 0.01518 0.01709 -0.00861 -0.01323 0.00635 -0.01226 0.00754 0.00000 0.00110 -0.00593 0.00093 0.00000 0.00000 -0.00218 0.01120 -0.00006 -0.00421 0.00003 0.00174 0.00001 -0.00001 -0.00629 0.00023 0.01403 -0.00453 0.00078 0.00200 -0.00329 -0.00056 -0.00001 0.00044 0.00005 0.00161 -0.00153 0.00001 0.00094 -0.00098 0.00000 0.00075 0.00388 -0.00399 -0.00008 -0.00156 0.00073 -0.00806 0.00003 0.00235 -0.00036 0.00526 -0.00022 -0.00008 0.01510 0.00084 0.00000 -0.00007 -0.00434 0.00000 0.00249 0.00521 -0.00107 0.00896 -0.01083 0.01289 0.00481 0.00287 -0.00273 -0.00007 0.00675 -0.00028 0.00426 -0.00963 0.00735 0.00400 -0.00155 -0.00214 0.00370 -0.00001 0.00304 -0.00118 0.10867 -0.00104 0.00009 -0.00032 -0.00016 -0.00033 0.00016 -0.00029 -1.52070 0.67074 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 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0.03198 0.00857 -0.11314 -0.01306 -0.24134 0.11592 -0.17030 0.14498 0.10453 -0.04436 0.97792 -0.75938 0.16875 -0.70815 -1.70664 -0.54277 -0.49860 -0.08350 0.18808 -0.08855 -0.22672 0.22069 0.15098 -0.24883 0.13764 0.11362 -0.14758 -0.27673 -0.11924 -0.00925 0.02423 0.11123 0.01171 -0.02087 0.20311 -0.06083 -0.04591 -0.18759 0.00835 0.24304 0.02613 0.00024 -0.31567 -0.06123 0.45870 -0.63324 0.90818 0.74547 -0.60647 -0.13194 0.25896 1.88983 -0.68257 -0.96904 -0.24112 -0.12703 0.36969 0.05424 -0.00639 0.08904 0.05663 -0.15919 -0.03658 -0.02036 -0.01580 -0.19167 -0.01671 0.00796 -0.00459 0.00059 -0.00520 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74104 1.22735 0.97769 1.00802 1.08399 0.83605 1.78796 1.79544 1.81200 0.21234 0.21141 0.20915 0.56880 0.66098 0.86908 0.28430 0.54005 0.95635 1.15938 0.83091 0.85655 0.64409 0.98924 0.94237 1.10005 0.08386 0.07406 0.39659 1.16038 0.82970 0.93775 0.87574 0.88035 0.93652 0.91480 0.07235 0.16865 0.29115 1.16004 0.82997 0.90844 0.82274 0.92071 1.03305 0.87984 0.05161 0.18904 0.30348 1.17429 0.81436 0.75773 0.43846 0.84311 0.91980 0.85882 0.01299 0.16049 0.23720 1.17438 0.81422 0.76450 0.53657 0.89219 0.84622 0.85038 -0.00479 0.04102 0.27177 1.17423 0.81446 0.73992 0.69016 0.75271 0.97046 0.97744 0.06583 0.19107 0.21582 1.17429 0.81434 0.72798 0.81585 0.89413 0.82720 0.96756 0.19927 0.13845 0.26215 0.50844 0.20502 0.50974 0.26114 0.50806 0.23083 0.50812 0.23101 0.50640 0.25428 0.50564 0.21168 0.50565 0.21155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C H H H H H H H 0.217994 -0.077088 -0.067384 -0.098928 -0.217248 -0.186455 -0.592100 -0.821222 0.286538 0.229125 0.261113 0.260862 0.239322 0.282676 0.282795 0.00000 -9.20213246e-01 9.59092015e-01 8.54212041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3389 2.4378 0.2171 3.3853 -39.7635 -58.5309 -56.5364 -7.3266 -0.4991 -0.4643 11.8468 -6.9207 -4.9262 -7.3266 -0.4991 -0.4643 -61.1446 -13.5834 27.4898 -23.6521 -13.4907 6.0149 -21.4981 -13.5215 11.7739 1.1230 -1264.5928 -311.2367 -84.1816 -62.6884 13.5014 -55.1741 -5.6700 19.8416 -2.8328 -310.7676 -263.0405 -70.2757 -1.1394 6.3568 -14.7287 0 -718.3871626 9.958E-9 4.762E-5 8.8078173,-5.1453373,-3.66248,-5.447115,-0.371056,-0.345205 C01 [X(C4H7N3S1)] -0.9202132 0.959092 0.0854212 @ -0.000021383 0.000038664 0.000005864 0.000113328 -0.000141725 -0.000011146 -0.000116227 0.000115278 -0.000007472 0.000050541 0.000065013 -0.000004340 0.000058570 -0.000028288 0.000016440 -0.000109845 -0.000001791 0.000004679 -0.000006229 0.000000682 0.000001809 0.000054229 -0.000101562 -0.000004206 -0.000007875 -0.000001658 -0.000003101 0.000005265 -0.000008774 -0.000009151 0.000017477 -0.000005971 0.000015004 0.000007082 0.000015296 0.000003381 -0.000028029 0.000019301 -0.000003838 -0.000008282 0.000014949 0.000011001 -0.000008624 0.000020587 -0.000014925 122.1279 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000142109 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.1279 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12015.inp" -scrdir="/scratch/" chk=000142109-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 000142109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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| 0.000157 0.000054 0.023906 0.008086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.812317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.5788548766 102 232 102 34 34 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 0 122.1279 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.975448 0.000000 3.977793 1.403270 0.000000 2.828477 2.211167 1.359234 0.000000 2.882450 1.381660 2.295854 2.281759 0.000000 1.806742 2.204684 2.240339 1.395092 1.404694 0.000000 5.380745 1.466124 2.477818 3.597470 2.576310 3.650209 0.000000 1.885187 4.888701 4.321282 2.962233 4.197396 2.810938 6.353981 0.000000 3.283799 2.177236 3.328044 3.348372 1.084971 2.277374 2.922285 4.892515 0.000000 5.589774 2.105586 3.386090 4.312457 2.711499 4.024936 1.100727 6.828023 2.620756 0.000000 5.956957 2.113040 2.771434 3.975654 3.277566 4.214506 1.102052 6.792584 3.674655 1.796607 0.000000 5.951974 2.113760 2.780778 3.980127 3.270979 4.211873 1.102123 6.796710 3.663293 1.796820 1.793602 0.000000 2.422128 5.912490 5.414024 4.056303 5.100229 3.764076 7.377822 1.100794 5.669067 7.783836 7.834920 7.838798 0.000000 2.482074 4.846250 4.130154 2.835018 4.338338 2.980468 6.276949 1.098780 5.124670 6.836132 6.540914 6.789272 1.812821 0.000000 2.482638 4.855937 4.136593 2.838142 4.348079 2.986493 6.287452 1.098809 5.135679 6.850938 6.791241 6.556033 1.812714 1.798357 0.000000 C4H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1279 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.2,6.2/rA:15SNN2N2C3C3CCHHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s1;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 5.2391424 0.9558330 0.8168552 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= 2211 NPrTT= 10919 LenC2= 2099 LenP2D= 7417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.09D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -718.263484834509 -718.262468149069 0.001016685440 -718.346310857631 -0.083842708562 -718.332944771924 0.013366085706 -718.386533155532 -0.053588383608 -718.387005539760 -0.000472384228 -718.387041576605 -0.000036036845 -718.387094936122 -0.000053359517 -718.387097875536 -0.000002939414 -718.387163209890 -0.000065334355 -718.387163251689 -0.000000041799 -718.387163263744 -0.000000012055 -718.387163324369 -0.000000060625 -718.387163327968 -0.000000003598 -718.387163328721 -0.000000000754 -718.387163328772 -0.000000000051 -718.387163328778 -0.000000000006 -718.387163328778 0.000000000000 -718.387163329 18 7.159334867660e+02 -2.537394067992e+03 6.804945630210e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774836. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14764741. 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= 5253 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= 4.82D-15 2.08D-09 XBig12= 1.74D+02 7.42D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 9.92D+01 2.37D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 4.91D-01 9.35D-02. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 1.74D-04 1.89D-03. 33 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 5.05D-08 5.69D-05. 6 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 8.24D-12 4.74D-07. 1 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 1.03D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 220 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.895 2.439 76.324 0.017 -0.005 41.338 195.281 0.098 170.695 -0.033 -0.071 61.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT256.700S 2017-07-18T00:13:04.000+02:00 -88.09362 -14.09270 -14.05554 -14.02318 -9.95694 -9.95563 -9.95350 -9.91683 -7.69468 -5.71833 -5.71290 -5.70336 -1.00617 -0.84523 -0.75794 -0.70754 -0.67643 -0.60449 -0.55372 -0.53764 -0.47854 -0.44324 -0.42005 -0.40377 -0.38734 -0.38180 -0.36825 -0.34987 -0.30298 -0.26996 -0.26729 -0.25549 -0.22664 -0.18461 -0.05503 -0.00146 0.00439 0.02861 0.07264 0.07473 0.09391 0.12607 0.12704 0.14697 0.15886 0.17083 0.17215 0.17964 0.20977 0.21364 0.22240 0.25427 0.26262 0.28970 0.30166 0.31209 0.32511 0.35164 0.37514 0.39559 0.42011 0.44899 0.46363 0.48644 0.48858 0.50130 0.52895 0.58642 0.59281 0.60512 0.62813 0.65072 0.66763 0.75070 0.76750 0.82928 0.85857 0.89697 0.93448 0.98572 1.03954 1.06184 1.07347 1.07774 1.09391 1.14388 1.17543 1.26262 1.39534 1.45893 5.12210 5.13336 5.18976 7.41803 22.33644 22.50206 22.54961 22.63229 31.33556 31.43625 31.53549 191.67034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N C C C C H H H H H H H 0.217956 -0.077065 -0.067390 -0.098937 -0.217224 -0.186479 -0.592094 -0.821179 0.286532 0.229122 0.261110 0.260861 0.239324 0.282671 0.282791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N N N C C C C 0.217956 -0.077065 -0.067390 -0.098937 0.069308 -0.186479 0.158999 -0.016393 0.00000 -8.84744934e-01 -9.95344448e-01 9.85444773e-03 1.16895285e+02 2.43902443e+00 7.63244390e+01 1.65953717e-02 -4.85273216e-03 4.13381143e+01 -115.5160 -8.0152 -5.7199 -5.1292 -0.0013 0.0006 0.0015 33.8741 121.9770 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 -115.5076 33.5225 121.9632 155.6926 160.1240 269.5850 286.2126 397.8007 435.3698 614.4098 653.7023 655.4859 682.6885 761.6433 928.6668 958.5330 977.1313 995.3335 1023.6013 1073.1848 1122.8042 1140.2524 1210.7510 1236.3353 1346.8253 1398.2739 1432.6703 1436.0329 1454.4489 1458.9777 1476.5749 1490.8043 3013.0645 3025.8436 3108.4561 3128.2050 3151.9626 3154.9748 3260.4220 1.0591 3.7677 1.1543 3.4479 2.7394 3.7352 6.4476 3.9668 9.2260 4.3746 7.2624 6.2034 4.7532 1.4882 5.1112 8.0468 1.1737 1.2661 2.7594 2.1789 1.3241 4.9232 2.9478 3.5690 1.1353 3.5683 1.5411 1.0524 1.0560 1.0405 2.6212 1.2175 1.0332 1.0279 1.1025 1.1022 1.1046 1.1060 1.1007 0.0083 0.0025 0.0101 0.0492 0.0414 0.1599 0.3112 0.3698 1.0303 0.9730 1.8285 1.5704 1.3052 0.5086 2.5971 4.3560 0.6603 0.7390 1.7034 1.4785 0.9835 3.7713 2.5460 3.2142 1.2134 4.1105 1.8636 1.2787 1.3162 1.3049 3.3672 1.5942 5.5265 5.5450 6.2767 6.3547 6.4655 6.4863 6.8942 0.3198 13.8900 0.2492 7.7635 0.3992 4.0154 0.4382 3.1891 0.7611 4.6319 3.9275 3.3294 1.0007 39.6349 2.9288 21.1641 8.7511 10.3949 11.2242 0.8409 2.2083 10.5866 27.7785 41.7055 1.0828 28.2340 28.0861 13.8803 19.5272 16.3562 25.0185 6.3241 33.4569 21.3428 13.1040 8.5167 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