Gaussian 09 GINC-KIMIK2131 CBGUSER 000090501 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16651.inp" -scrdir="/scratch/" chk=000090501.chk nprocshared=8 mem=31GB #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 000090501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 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 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 3 5 8 9 4 6 7 10 7 11 9 12 13 14 15 16 17 1.3704 1.3706 1.4464 1.1606 1.3775 1.4773 1.4168 1.0812 1.3773 1.0817 1.4789 1.0953 1.0973 1.0809 1.0933 1.0925 1.0929 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 A27 3 3 5 1 1 4 3 3 7 1 1 7 3 3 3 9 9 12 4 4 5 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 5 8 8 4 6 6 7 10 10 7 11 11 9 12 13 12 13 13 5 14 14 15 16 17 16 17 17 109.5759 125.8821 124.542 107.8356 122.276 129.8884 107.375 125.8495 126.7755 107.8375 121.3714 130.791 111.3572 111.733 109.2751 109.8349 108.7262 105.7167 107.3759 126.9843 125.6398 109.4546 108.8328 108.4788 109.3832 109.5965 111.0687 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 A28 A29 2 2 9 9 6 6 16 16 -1 -2 179.6474 estimate D2E/DX2|estimate D2E/DX2 180.7568 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 5 5 8 8 3 3 8 8 3 3 3 5 5 5 1 1 6 6 1 1 1 4 4 4 3 3 10 10 1 1 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 6 4 6 7 11 7 11 15 16 17 15 16 17 7 10 7 10 9 12 13 9 12 13 5 14 5 14 4 14 4 14 -0.0267 179.9733 -179.9657 0.0344 0.0415 -179.9495 179.9814 -0.0096 -175.2101 -55.714 65.2466 4.8598 124.3559 -114.6836 0.0019 -179.9809 -179.9982 0.0189 90.0018 -33.2337 -149.8699 -89.9981 146.7665 30.1302 0.0232 179.9915 -179.9942 -0.0259 -0.0393 179.9918 179.9505 -0.0183 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 88 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2419 LenP2D= 9071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.50D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00268 0.00898 0.01617 0.01938 0.02079 0.02162 0.03132 0.05087 0.06731 0.07380 0.07567 0.07709 0.08265 0.09275 0.15477 0.15951 0.16003 0.16012 0.16095 0.16308 0.16922 0.17480 0.22012 0.23254 0.23783 0.25209 0.27298 0.33893 0.34189 0.34470 0.34713 0.34970 0.35559 0.35753 0.35845 0.35956 0.36065 0.39051 0.41293 0.43848 0.46685 0.49884 0.52316 1.22543 RFO step: Lambda=-1.45242269D-09. 1 2 0.00057841 0.00000037 0.00000041 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.65297 2.64163 2.77580 2.25503 2.65094 2.85557 2.71570 2.05869 2.64611 2.05700 2.80057 2.09701 2.08749 2.05675 2.08137 2.08744 2.08762 1.89818 2.20000 2.18419 1.88313 2.14547 2.25441 1.87887 2.18863 2.21568 1.89284 2.11050 2.27984 1.99042 1.95567 1.88821 1.87965 1.88930 1.85488 1.87174 2.21527 2.19618 1.90300 1.94402 1.93678 1.89796 1.88624 1.89458 3.12336 3.14124 0.00302 3.12611 3.10273 -0.05737 -0.00456 3.13577 -3.10474 0.03560 2.98197 -1.20662 0.90633 -0.20813 1.88646 -2.28377 -0.00036 3.14139 -3.12192 0.01983 1.11394 -1.02708 -3.06619 -2.05037 2.09180 0.05269 -0.00240 3.13698 3.13903 -0.00477 0.00427 -3.13515 -3.13591 0.00786 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00007 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00033 -0.00036 -0.00003 0.00005 0.00032 0.00039 -0.00125 -0.00114 -0.00118 -0.00166 -0.00155 -0.00158 0.00000 -0.00005 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00006 -0.00002 0.00000 0.00004 0.00006 0.00003 0.00001 -0.00005 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00003 -0.00008 -0.00001 0.00001 0.00003 0.00005 0.00005 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00006 -0.00009 -0.00009 -0.00008 -0.00015 -0.00016 -0.00015 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00036 -0.00044 -0.00004 0.00006 0.00034 0.00044 -0.00120 -0.00111 -0.00114 -0.00165 -0.00156 -0.00158 0.00000 -0.00005 0.00009 0.00004 -0.00012 -0.00011 -0.00011 -0.00022 -0.00021 -0.00021 -0.00002 0.00002 0.00003 0.00007 0.00004 0.00000 -0.00007 -0.00012 2.65292 2.64163 2.77583 2.25503 2.65096 2.85557 2.71570 2.05869 2.64611 2.05700 2.80057 2.09701 2.08749 2.05676 2.08138 2.08744 2.08761 1.89820 2.19996 2.18419 1.88313 2.14552 2.25436 1.87886 2.18863 2.21569 1.89283 2.11052 2.27984 1.99043 1.95567 1.88819 1.87963 1.88932 1.85489 1.87175 2.21527 2.19616 1.90298 1.94403 1.93673 1.89804 1.88622 1.89458 3.12336 3.14124 0.00305 3.12605 3.10237 -0.05781 -0.00460 3.13583 -3.10440 0.03604 2.98078 -1.20773 0.90520 -0.20977 1.88491 -2.28535 -0.00037 3.14134 -3.12183 0.01987 1.11382 -1.02719 -3.06630 -2.05059 2.09158 0.05248 -0.00242 3.13700 3.13905 -0.00470 0.00430 -3.13515 -3.13598 0.00775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002768 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.215071e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 3 5 8 9 4 6 7 10 7 11 9 12 13 14 15 16 17 1.4039 1.3979 1.4689 1.1933 1.4028 1.5111 1.4371 1.0894 1.4003 1.0885 1.482 1.1097 1.1047 1.0884 1.1014 1.1046 1.1047 -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 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 A27 3 3 5 1 1 4 3 3 7 1 1 7 3 3 3 9 9 12 4 4 5 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 5 8 8 4 6 6 7 10 10 7 11 11 9 12 13 12 13 13 5 14 14 15 16 17 16 17 17 108.7577 126.0506 125.1446 107.8954 122.9264 129.1681 107.6516 125.3992 126.9492 108.4519 120.9228 130.6253 114.0426 112.0519 108.1863 107.6958 108.2488 106.2769 107.2428 126.9255 125.8316 109.0337 111.3841 110.9695 108.7453 108.0735 108.5514 -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|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 9 6 16 -1 178.9552 -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 D24 D25 D26 D27 D28 D29 D30 D31 5 5 8 8 3 3 8 8 3 3 3 5 5 5 1 1 6 6 1 1 1 4 4 4 3 3 10 10 1 1 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 3 3 3 3 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 4 6 4 6 7 11 7 11 15 16 17 15 16 17 7 10 7 10 9 12 13 9 12 13 5 14 5 14 4 14 4 0.1732 179.1129 177.7733 -3.287 -0.2615 179.6666 -177.8887 2.0395 170.8546 -69.1343 51.929 -11.9247 108.0864 -130.8503 -0.0208 179.9883 -178.8729 1.1362 63.8242 -58.8475 -175.6796 -117.4773 119.8511 3.0189 -0.1377 179.7358 179.8531 -0.2735 0.2445 -179.6307 -179.6744 -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|-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 0 112.0883 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.167627 0.000000 1.370428 3.456053 0.000000 2.220796 4.257207 1.377488 0.000000 1.370594 5.195202 2.239480 2.251648 0.000000 2.494544 2.639354 1.477315 2.586499 3.648351 0.000000 2.220835 5.257443 2.251756 1.416800 1.377338 3.705403 0.000000 1.446403 4.379445 2.508736 3.624416 2.493737 3.008065 3.617808 0.000000 3.284726 1.160556 2.441469 3.379308 4.395337 1.478860 4.457546 3.610753 0.000000 3.265536 4.443553 2.193410 1.081225 3.298864 2.969265 2.238433 4.625502 3.641218 0.000000 2.142935 6.021376 3.260531 3.316517 1.081689 4.598831 2.239142 2.766825 5.288740 4.340676 0.000000 2.691116 3.185250 2.140169 3.406360 3.990803 1.095263 4.333768 2.710253 2.117975 3.911221 4.801227 0.000000 3.332117 3.169708 2.111079 2.776774 4.314955 1.097265 4.082958 3.992935 2.105456 2.786919 5.328610 1.747764 0.000000 3.264467 6.162153 3.299506 2.240181 2.191009 4.722089 1.080939 4.613975 5.425990 2.714399 2.714510 5.388761 4.993017 0.000000 2.083431 5.275783 3.377656 4.281170 2.591145 4.071871 3.918920 1.093277 4.605731 5.341575 2.408418 3.796188 5.044583 4.777530 0.000000 2.075085 3.633069 2.789380 4.005696 3.209114 2.923837 4.199694 1.092545 3.075920 4.917139 3.546248 2.657834 4.005442 5.216509 1.783746 0.000000 2.070856 4.799335 2.843023 4.025131 3.151322 3.044317 4.167856 1.092857 3.908767 4.951049 3.452069 2.410816 3.883968 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-1.30279 -0.20377 0.35015 0.51473 -0.50458 0.22865 -0.28949 0.45866 -1.65417 1.29894 -1.04504 -0.73222 -0.04908 -0.21036 0.52800 0.36150 0.12934 0.21250 -0.05162 -0.02096 -0.11971 -0.11625 0.07844 0.03251 -0.00002 0.04709 -0.00933 -0.00009 0.00000 0.00006 -0.00046 -0.00002 -0.00006 -0.00001 -0.00010 -0.00006 0.01890 -0.00176 0.05410 0.03350 0.01090 0.10099 -0.02119 -0.05560 0.07419 0.05541 0.18309 0.00137 0.03400 -0.02740 0.10556 0.08616 -0.12361 0.01136 0.01163 -0.00148 -0.02332 -0.08632 -0.00123 0.04487 -0.01322 0.03846 0.01524 -0.00454 0.02252 -0.01742 -0.06687 -0.00877 -0.03746 -0.01425 0.07670 0.04907 0.01872 -0.10723 0.00816 -0.01136 0.03293 0.02385 0.03542 -0.02226 -0.02598 -0.04031 0.00214 0.02948 0.00998 0.06676 -0.01229 -0.03693 0.03275 0.04746 0.06537 0.01585 0.02315 -0.01094 -0.04494 -0.01157 0.02591 0.14657 -0.00211 0.03870 -0.01721 0.04090 -0.00520 0.00854 -0.05018 -0.00923 0.29761 0.06978 0.07432 -0.11033 0.16061 0.35937 -0.30533 -0.96592 -0.22754 0.07085 -0.53209 -0.61911 -0.34053 -0.16195 -0.04719 0.27689 0.07039 0.15148 0.00752 0.00445 0.01675 0.00985 -0.01072 -0.00066 0.00022 0.00479 -0.00283 -0.00086 -0.00022 -0.00070 0.00430 0.00024 -0.00036 -0.00043 0.00030 0.00018 -0.00425 0.00460 -0.00212 -0.00158 -0.00231 0.01121 -0.00755 -0.02862 0.03859 0.03759 0.10909 -0.00408 0.02097 -0.00674 0.07939 0.06421 -0.10356 0.00783 0.01144 -0.00882 -0.01129 -0.12100 0.02168 0.10266 0.04671 0.23281 0.26038 -0.57375 -0.07272 -0.62729 -0.93497 -0.18900 -0.92376 -0.17224 1.05154 0.31592 0.32178 -1.07904 -0.07857 -0.52893 0.15140 0.41894 0.45037 -0.24501 -0.21069 -0.27702 0.06573 0.16691 -0.09207 0.38964 -0.19213 -0.19331 0.00958 0.50046 0.10812 -0.25524 0.39059 -0.41501 -0.36791 0.22482 -0.04760 0.51576 -0.02106 -0.25785 0.15361 -0.03929 -0.15206 -0.28799 -0.17408 0.30503 -1.47933 -0.20836 0.20182 0.76575 -0.55886 -0.13644 0.46497 1.26742 0.40775 -0.00343 1.46258 0.72066 0.71853 -0.10848 0.18226 0.36453 0.01215 0.33185 -0.01719 -0.02320 -0.12989 -0.10855 0.09563 0.01724 -0.00123 0.05117 -0.01222 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.15913 0.83107 0.83524 0.64783 1.02354 0.98512 1.11075 0.12161 0.04991 0.34877 1.16037 0.82966 0.94912 0.72333 0.95353 0.82703 0.96221 0.18650 0.20937 0.18737 1.17421 0.81425 0.75127 0.25343 0.87552 0.86299 0.89149 -0.08692 -0.07730 0.14140 1.17429 0.81421 0.74584 0.51951 0.88633 0.93492 0.83834 0.07560 0.19679 0.23672 1.17430 0.81427 0.75781 0.42241 0.83251 0.93723 0.85992 0.10888 0.10963 0.23766 1.17413 0.81422 0.72498 0.68658 0.87201 0.97439 0.89501 0.07677 0.21040 0.14220 1.17431 0.81426 0.75001 0.47711 0.90817 0.90976 0.83402 0.13011 0.05150 0.23114 1.17418 0.81438 0.73773 0.69856 0.96611 0.78902 0.96734 0.20353 0.08592 0.20108 1.17464 0.81381 0.78530 0.30879 0.86568 0.78792 0.87447 0.15726 0.21938 0.15665 0.51772 0.22556 0.51661 0.23425 0.51005 0.23382 0.50576 0.21807 0.51685 0.23478 0.51371 0.24879 0.51468 0.23132 0.51632 0.24989 -2.4408 -2.3180 2.6364 4.2757 -63.6001 -45.4807 -54.5542 1.3459 9.3959 1.1658 -9.0551 9.0643 -0.0092 1.3459 9.3959 1.1658 -47.3212 2.9236 4.4939 -4.1613 -2.3745 10.9667 2.1647 -0.7086 0.2363 1.5793 -1147.1826 -406.2031 -167.9596 -7.6538 74.6307 4.7994 5.0387 -2.1787 -1.2961 -223.6986 -214.8350 -98.5972 4.5585 5.0890 3.3442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.003964 0.000000 1.403890 3.562524 0.000000 2.269168 4.661718 1.402818 0.000000 1.397890 5.205606 2.277530 2.284496 0.000000 2.561363 2.675195 1.511103 2.632310 3.724595 0.000000 2.270218 5.554003 2.292536 1.437089 1.400259 3.775813 0.000000 1.468891 3.821216 2.560412 3.694257 2.544744 3.091565 3.689668 0.000000 3.177437 1.193309 2.510880 3.657651 4.416212 1.481997 4.661217 3.264596 0.000000 3.320193 5.051283 2.219292 1.089413 3.340679 3.001781 2.265880 4.700642 4.047128 0.000000 2.168604 5.927365 3.305077 3.355632 1.088518 4.683911 2.265049 2.815786 5.251498 4.388876 0.000000 2.903967 3.191337 2.184943 3.357297 4.147560 1.109688 4.373264 3.107161 2.104160 3.770694 5.009660 0.000000 3.437343 3.204978 2.132055 2.742734 4.398026 1.104653 4.107734 4.162758 2.107573 2.684303 5.435923 1.771669 0.000000 3.320653 6.553044 3.346955 2.264767 2.220282 4.796422 1.088387 4.692972 5.686279 2.745823 2.746735 5.404681 5.006642 0.000000 2.103807 4.827201 3.427997 4.349684 2.644473 4.151906 3.991700 1.101416 4.350756 5.415964 2.467500 4.116135 5.199240 4.859840 0.000000 2.135671 3.123369 2.965302 4.144646 3.202715 3.235265 4.257102 1.104628 2.893801 5.082710 3.472058 3.422485 4.305741 5.257340 1.793124 0.000000 2.130608 3.899516 2.854265 4.114798 3.322097 2.968263 4.332262 1.104721 3.263633 5.026898 3.664804 2.594076 4.033905 5.363321 1.785635 1.793629 0.000000 3.0239753 1.2264658 0.9760469 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2419 LenP2D= 9015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.69D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -380.323723191439 -380.323066322164 0.000656869275 -380.431413038983 -0.108346716819 -380.455457953778 -0.024044914795 -380.484393416696 -0.028935462918 -380.488043668060 -0.003650251364 -380.488140404600 -0.000096736540 -380.488143660511 -0.000003255911 -380.488145297914 -0.000001637403 -380.488145412423 -0.000000114509 -380.488145411040 0.000000001383 -380.488145431747 -0.000000020707 -380.488145438466 -0.000000006719 -380.488145438881 -0.000000000415 -380.488145438899 -0.000000000018 -380.488145438899 0.000000000000 -380.488145439 16 3.791935294845e+02 -1.696756153492e+03 5.309470071467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17086036. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.60265275e-01 -9.11987803e-01 1.03724449e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003024440 -0.017868018 -0.005338961 0.050667295 0.002263053 -0.052713670 0.005876301 0.001894975 0.007766231 -0.001406222 0.022071650 0.002035956 -0.015638057 -0.009618659 -0.007961449 0.013285509 0.003918328 0.000879412 -0.014714376 0.018166464 -0.004996769 0.001652292 0.000712343 0.000831380 -0.045038930 -0.005053464 0.054094019 0.001975700 0.004978158 0.001092205 -0.003174354 -0.002596512 -0.001621634 0.003136444 -0.006519134 0.002395866 0.002438378 0.004159078 0.002253100 -0.003632017 0.003531975 -0.001268963 -0.002140564 -0.003641301 -0.001376618 0.006811058 -0.007074373 -0.001876922 0.002925981 -0.009324563 0.005806816 0.054094019 0.015879636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -380.497494665520 -380.497523433238 -0.000028767718 -380.497505197480 0.000018235758 -380.497505084666 0.000000112814 -380.497505286778 -0.000000202112 -380.497505305349 -0.000000018571 -380.497505326123 -0.000000020773 -380.497505326368 -0.000000000245 -380.497505326419 -0.000000000051 -380.497505326415 0.000000000004 -380.497505326 10 3.785424687129e+02 -1.685077066962e+03 5.255305342294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17085136. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 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 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 -14.055673 -14.018922 -9.961837 -9.954900 -9.946229 -9.940447 -9.923841 -9.893596 -9.890894 -0.908201 -0.841768 -0.741642 -0.731162 -0.639198 -0.633674 -0.529105 -0.503174 -0.486815 -0.461283 -0.428950 -0.413896 -0.400317 -0.381484 -0.376902 -0.342040 -0.339153 -0.333037 -0.306164 -0.297059 -0.294218 -0.211903 -0.190384 -0.022460 -0.015372 -0.003658 0.034027 0.054555 0.076108 0.097100 0.115222 0.119084 0.121853 0.133205 0.139955 0.151348 0.163519 0.170037 0.184589 0.200889 0.219672 0.234086 0.257042 0.262233 0.277775 0.304199 0.314077 0.320033 0.340341 0.344578 0.358716 0.376146 0.378769 0.386301 0.399536 0.409780 0.426850 0.439235 0.461960 0.474368 0.497433 0.503798 0.563986 0.599745 0.610740 0.627072 0.635081 0.648706 0.678260 0.781810 0.826151 0.842659 0.860195 0.884020 0.936451 0.945173 0.981631 1.041039 1.074412 1.083369 1.098049 1.134046 1.161442 1.207886 1.301223 1.320042 1.377392 1.444417 22.338586 22.457435 22.511286 22.533530 22.603281 22.632384 22.735255 31.479058 31.489508 22.046125 22.047876 15.956753 15.949928 15.957469 15.957160 15.956750 15.955899 15.956484 1.830576 2.215562 1.590043 1.503306 1.684950 1.624091 1.385159 1.549416 1.314531 1.199917 1.081074 1.087032 1.243417 1.439607 1.287512 1.381291 1.345307 1.163452 1.936901 1.498695 1.462820 1.405761 1.256371 1.759773 1.682068 1.736358 1.439787 1.236068 1.516281 1.247253 1.299444 1.242344 1.426106 1.059155 1.264499 1.215374 0.970688 1.024079 1.335761 1.282759 1.302339 1.510824 1.556513 1.542572 1.389543 2.109308 1.454520 1.860909 1.653892 1.377693 1.627207 1.539343 1.551554 1.869716 1.525932 1.713364 1.677110 1.943869 1.628088 1.689003 2.212923 1.867507 2.609749 2.238350 2.268580 2.131923 3.196030 2.286001 2.059391 3.311825 3.353593 2.919635 2.876752 2.877053 2.886933 3.008422 3.200690 2.584175 2.729666 2.624034 2.753383 2.767977 2.789151 2.683771 2.841587 3.753738 2.936212 3.891184 57.410515 57.406939 57.408545 57.393766 57.396946 57.385707 57.385314 80.065719 80.068800 3.785424687129D+02 PT1000.500S 2017-06-16T19:19:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.112979 0.011515 0.399654 -0.422562 -0.254614 -0.570686 -0.280392 -0.637858 -0.143898 0.256722 0.249134 0.256136 0.276171 0.248367 0.237506 0.253991 0.233794 0.00000 -9.94045 -9.92384 -9.89360 -9.89089 -0.90820 -0.84177 -0.74164 -0.73116 -0.63920 -0.63367 -0.52911 -0.50317 -0.48681 -0.46128 -0.42895 -0.41390 -0.40032 -0.38148 -0.37690 -0.34204 -0.33915 -0.33304 -0.30616 -0.29706 -0.29422 -0.21190 -0.19038 -0.02246 -0.01537 -0.00366 0.03403 0.05455 0.07611 0.09710 0.11522 0.11908 0.12185 0.13321 0.13995 0.15135 0.16352 0.17004 0.18459 0.20089 0.21967 0.23409 0.25704 0.26223 0.27777 0.30420 0.31408 0.32003 0.34034 0.34458 0.35872 0.37615 0.37877 0.38630 0.39954 0.40978 0.42685 0.43923 0.46196 0.47437 0.49743 0.50380 0.56399 0.59974 0.61074 0.62707 0.63508 0.64871 0.67826 0.78181 0.82615 0.84266 0.86019 0.88402 0.93645 0.94517 0.98163 1.04104 1.07441 1.08337 1.09805 1.13405 1.16144 1.20789 1.30122 1.32004 1.37739 1.44442 22.33859 22.45743 22.51129 22.53353 22.60328 22.63238 22.73526 31.47906 31.48951 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 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 -14.05567 -14.01892 -9.96184 -9.95490 -9.94623 -9.94045 -9.92384 -9.89360 -9.89089 -0.90820 -0.84177 -0.74164 -0.73116 -0.63920 -0.63367 -0.52911 -0.50317 -0.48681 -0.46128 -0.42895 -0.41390 -0.40032 -0.38148 -0.37690 -0.34204 -0.33915 -0.33304 -0.30616 -0.29706 -0.29422 -0.21190 -0.19038 -0.02246 -0.01537 -0.00366 0.03403 0.05455 0.07611 0.09710 0.11522 0.11908 0.12185 0.13321 0.13995 0.15135 0.16352 0.17004 0.18459 0.20089 0.21967 0.23409 0.25704 0.26223 0.27777 0.30420 0.31408 0.32003 0.34034 0.34458 0.35872 0.37615 0.37877 0.38630 0.39954 0.40978 0.42685 0.43923 0.46196 0.47437 0.49743 0.50380 0.56399 0.59974 0.61074 0.62707 0.63508 0.64871 0.67826 0.78181 0.82615 0.84266 0.86019 0.88402 0.93645 0.94517 0.98163 1.04104 1.07441 1.08337 1.09805 1.13405 1.16144 1.20789 1.30122 1.32004 1.37739 1.44442 22.33859 22.45743 22.51129 22.53353 22.60328 22.63238 22.73526 31.47906 31.48951 0.59304 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.11054 0.00801 0.03939 -0.01369 0.00850 0.04266 -0.00378 -0.03612 0.02154 -0.00913 -0.00909 -0.00291 -0.00291 -0.01339 0.00077 0.00493 -0.00731 0.00120 -0.00107 0.00432 0.00096 -0.00090 -0.00044 -0.00117 -0.00330 0.00238 0.00185 -0.01401 0.06193 -0.00487 -0.00349 0.03441 0.03290 0.00711 -0.00087 0.00415 0.00438 0.00713 0.01264 -0.00869 0.02503 0.00068 0.00096 -0.02595 -0.01481 -0.04349 -0.01143 -0.02645 -0.02347 -0.00366 -0.00608 -0.00231 -0.00497 -0.00940 0.00101 -0.01056 -0.01223 0.01746 -0.01629 0.00646 -0.00208 0.01259 0.01564 0.02056 0.01313 -0.00224 -0.00350 -0.00805 -0.00914 -0.00380 0.00285 0.00383 0.00302 -0.00592 -0.01361 -0.00243 -0.00861 -0.00838 0.00882 0.01379 0.00133 0.03946 0.00431 0.02732 0.01259 0.01114 -0.04167 0.13166 -0.00800 -0.00124 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-0.00055 0.00014 -0.00033 -0.00051 0.00396 0.00013 0.00001 0.00027 0.00047 -0.00573 0.00063 0.00111 0.00264 -0.00282 0.01018 0.00492 -0.02882 0.04038 0.02862 -0.06639 0.06761 0.05182 0.07076 0.07469 -0.05137 -0.06686 -0.09758 -0.01686 0.00958 0.01628 -0.10157 0.01188 0.05632 0.04944 0.10257 0.14706 -0.54673 -0.14845 -0.98182 -0.49066 0.86407 -0.73896 0.28996 0.33634 0.29385 0.61295 1.05811 -0.46840 0.44831 -0.42760 -0.16438 0.09580 0.56847 0.59469 0.21382 -0.26102 -0.07476 0.21398 -0.14404 -0.04351 0.16068 0.38775 -0.33806 0.21099 -0.37710 0.36621 0.03849 -0.08144 0.02880 -0.77637 0.15651 0.04710 -0.00308 -0.02393 0.06652 -0.02484 -0.32373 0.29627 0.09794 0.39601 -0.97415 -1.23869 0.51701 -0.46173 -0.02095 -0.58439 -1.10641 0.16612 1.89777 0.19160 -0.43230 -0.18979 -0.14025 -0.31858 -0.11903 -0.14417 0.19771 -0.03199 -0.02727 -0.02303 -0.17117 0.03619 0.00228 0.01764 0.01042 0.03280 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.15920 0.83108 0.83087 0.69294 1.00550 0.97404 1.10224 0.13608 0.07903 0.34736 1.16044 0.82962 0.95342 0.74993 0.93623 0.85005 0.92243 0.19622 0.22109 0.20196 1.17431 0.81430 0.75208 0.28818 0.86371 0.84196 0.87776 -0.08226 -0.10108 0.14351 1.17434 0.81424 0.74660 0.53459 0.87606 0.92343 0.83179 0.08248 0.19461 0.25218 1.17436 0.81431 0.75879 0.43770 0.81452 0.92776 0.85523 0.10030 0.11324 0.23947 1.17419 0.81423 0.72470 0.68735 0.86269 0.95725 0.89476 0.07873 0.22667 0.14129 1.17435 0.81430 0.74995 0.49172 0.90362 0.89601 0.82738 0.13933 0.04793 0.22984 1.17422 0.81443 0.73508 0.70841 0.95488 0.78186 0.96314 0.19209 0.08839 0.21016 1.17469 0.81383 0.78963 0.32748 0.85592 0.79154 0.84675 0.15506 0.20430 0.16295 0.51421 0.23681 0.51329 0.24022 0.50289 0.23976 0.50220 0.22533 0.51310 0.24215 0.51096 0.25662 0.50872 0.22530 0.51121 0.25797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.158346 -0.021382 0.427535 -0.430316 -0.235663 -0.561860 -0.274438 -0.622653 -0.122144 0.248980 0.246492 0.257355 0.272468 0.244749 0.232420 0.265980 0.230824 0.00000 -8.90865443e-01 -3.89106101e-01 8.71064290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2644 -0.9890 2.2140 3.3177 -63.4954 -46.1009 -54.1279 5.1600 8.6949 0.8699 -8.9207 8.4739 0.4468 5.1600 8.6949 0.8699 -45.3794 15.9720 -2.2738 -5.1930 17.3472 5.3212 6.1483 4.0088 -0.4485 -2.9195 -1169.7771 -419.3523 -163.7540 102.0291 48.5679 71.0249 -18.5470 -19.9422 -30.9208 -238.2026 -213.2447 -102.4929 -16.2114 1.5848 28.5342 0 -380.4975053 7.257E-9 6.588E-6 -6.6323162,6.3001058,0.3322104,3.836304,6.4644328,0.6467192 C01 [X(C7H8N2)] -0.8908654 -0.3891061 0.8710643 @ -0.000004598 0.000018457 0.000009857 0.000004657 -0.000006673 -0.000009878 -0.000000268 -0.000024965 -0.000007095 0.000000990 0.000008195 0.000001528 -0.000004056 0.000001970 -0.000006152 0.000002871 0.000005448 0.000001531 0.000004937 0.000003552 0.000010654 0.000009317 -0.000006944 -0.000009076 -0.000005179 -0.000003566 0.000002712 0.000005575 -0.000000586 0.000002535 -0.000003907 0.000004902 0.000006138 0.000001859 -0.000006660 -0.000001773 0.000001696 -0.000003896 -0.000001531 0.000001815 0.000004605 0.000002439 -0.000005928 0.000004440 0.000001118 -0.000006130 0.000001715 -0.000002529 -0.000003651 0.000000006 -0.000000479 112.0883 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000090501 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30427.inp" -scrdir="/scratch/" chk=000090501-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 000090501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 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 2 2 0 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 (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| 0.000059 0.000021 0.066842 0.017447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.165687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.5065555844 106 248 106 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.003964 0.000000 1.403891 3.562524 0.000000 2.269168 4.661717 1.402818 0.000000 1.397889 5.205605 2.277530 2.284496 0.000000 2.561364 2.675195 1.511103 2.632310 3.724595 0.000000 2.270218 5.554003 2.292536 1.437089 1.400258 3.775814 0.000000 1.468891 3.821216 2.560412 3.694257 2.544744 3.091565 3.689668 0.000000 3.177437 1.193309 2.510879 3.657650 4.416211 1.481996 4.661216 3.264597 0.000000 3.320194 5.051283 2.219292 1.089414 3.340679 3.001781 2.265881 4.700643 4.047128 0.000000 2.168603 5.927365 3.305078 3.355632 1.088518 4.683912 2.265049 2.815786 5.251498 4.388876 0.000000 2.903967 3.191337 2.184942 3.357296 4.147559 1.109688 4.373264 3.107160 2.104159 3.770694 5.009660 0.000000 3.437343 3.204978 2.132055 2.742734 4.398025 1.104652 4.107735 4.162758 2.107572 2.684303 5.435923 1.771668 0.000000 3.320653 6.553044 3.346955 2.264767 2.220282 4.796423 1.088387 4.692972 5.686278 2.745823 2.746735 5.404680 5.006642 0.000000 2.103807 4.827200 3.427997 4.349683 2.644474 4.151906 3.991700 1.101415 4.350755 5.415964 2.467501 4.116134 5.199240 4.859840 0.000000 2.135670 3.123369 2.965302 4.144646 3.202715 3.235265 4.257101 1.104628 2.893801 5.082710 3.472057 3.422484 4.305741 5.257340 1.793123 0.000000 2.130608 3.899516 2.854265 4.114798 3.322098 2.968263 4.332263 1.104721 3.263633 5.026899 3.664804 2.594076 4.033905 5.363321 1.785635 1.793629 0.000000 C7H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,7,4,6,9,5,3,2,1/CRV:2.3,3.3,5.2,6.3,7.3,8.1/rA:17NN1C3C3C3CC3CC2HHHHHHHH/rB:;s1;s3;s1;s3;s4s5;s1;s2s6;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 3.0239748 1.2264658 0.9760469 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= 2485 NPrTT= 12774 LenC2= 2419 LenP2D= 9015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.69D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -380.345709199267 -380.326869496607 0.018839702660 -380.438688697814 -0.111819201207 -380.463837358413 -0.025148660600 -380.493044076315 -0.029206717902 -380.497509893835 -0.004465817520 -380.497602360588 -0.000092466753 -380.497606462385 -0.000004101797 -380.497607580763 -0.000001118378 -380.497502496207 0.000105084556 -380.497502521146 -0.000000024939 -380.497502618223 -0.000000097077 -380.497502645994 -0.000000027771 -380.497502655113 -0.000000009120 -380.497502655602 -0.000000000489 -380.497502655632 -0.000000000030 -380.497502655636 -0.000000000004 -380.497502656 17 3.785425452262e+02 -1.685077159386e+03 5.255305559193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17085100. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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=17080287. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.39D-15 1.85D-09 XBig12= 1.51D+02 6.26D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.39D-15 1.85D-09 XBig12= 6.33D+01 1.93D+00. 51 vectors produced by pass 2 Test12= 4.39D-15 1.85D-09 XBig12= 3.60D-01 8.34D-02. 51 vectors produced by pass 3 Test12= 4.39D-15 1.85D-09 XBig12= 1.62D-04 1.56D-03. 30 vectors produced by pass 4 Test12= 4.39D-15 1.85D-09 XBig12= 2.12D-08 2.19D-05. 3 vectors produced by pass 5 Test12= 4.39D-15 1.85D-09 XBig12= 2.70D-12 1.75D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.063 -4.919 83.009 -2.817 -2.999 54.446 175.588 -15.383 153.460 -0.729 -11.352 96.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.100S 2017-06-16T19:21:07.000+02:00 -14.05567 -14.01892 -9.96184 -9.95489 -9.94623 -9.94045 -9.92384 -9.89359 -9.89089 -0.90820 -0.84177 -0.74164 -0.73116 -0.63920 -0.63367 -0.52911 -0.50317 -0.48681 -0.46128 -0.42895 -0.41390 -0.40032 -0.38148 -0.37690 -0.34204 -0.33915 -0.33303 -0.30616 -0.29706 -0.29422 -0.21190 -0.19039 -0.02245 -0.01537 -0.00366 0.03402 0.05456 0.07610 0.09709 0.11522 0.11908 0.12185 0.13319 0.13995 0.15133 0.16349 0.17002 0.18459 0.20089 0.21966 0.23407 0.25702 0.26224 0.27779 0.30420 0.31408 0.32008 0.34034 0.34455 0.35873 0.37614 0.37876 0.38629 0.39956 0.40979 0.42686 0.43924 0.46200 0.47437 0.49742 0.50377 0.56399 0.59974 0.61075 0.62704 0.63509 0.64876 0.67825 0.78179 0.82613 0.84266 0.86018 0.88401 0.93643 0.94517 0.98164 1.04104 1.07443 1.08336 1.09807 1.13405 1.16145 1.20788 1.30120 1.32007 1.37737 1.44440 22.33859 22.45744 22.51129 22.53353 22.60328 22.63239 22.73526 31.47906 31.48951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.158326 -0.021393 0.427729 -0.430451 -0.235773 -0.561988 -0.274426 -0.622707 -0.122082 0.249016 0.246568 0.257368 0.272466 0.244742 0.232444 0.265977 0.230835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.158326 -0.021393 0.427729 -0.181436 0.010796 -0.032154 -0.029684 0.106550 -0.122082 0.00000 7.46502769e-01 3.35660736e-01 1.01668276e+00 1.01063403e+02 -4.91940004e+00 8.30085271e+01 -2.81707488e+00 -2.99896935e+00 5.44455112e+01 -8.2038 -7.8989 -0.0003 0.0004 0.0005 10.5123 48.8137 85.2366 98.8607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7622 85.2312 98.8590 197.7485 252.1641 269.7250 356.9313 401.7213 457.4842 607.5625 616.1193 673.9559 715.3259 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