Gaussian 09 GINC-KIMIK2150 CBGUSER 000010141 EM64L-G09RevD.01 17-Apr-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 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10941.inp" -scrdir="/scratch/" chk=000010141.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 7 8 9 10 11 11 12 13 13 14 7 19 8 20 9 10 6 7 9 8 10 11 12 13 14 12 15 16 14 17 18 1.3631 0.9691 1.3631 0.9724 1.2248 1.2248 1.3976 1.3993 1.4762 1.3992 1.4762 1.3952 1.3954 1.4774 1.4773 1.394 1.0869 1.087 1.3338 1.0847 1.0846 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 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 A30 A31 A32 7 8 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 4 4 6 7 7 12 8 8 11 9 9 14 10 10 13 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 20 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 6 14 14 12 15 15 11 16 16 14 17 17 13 18 18 110.7496 109.5555 119.9597 120.4813 119.5591 119.9608 120.4817 119.5575 122.7265 117.3693 119.9042 122.7655 117.3373 119.8971 122.99 119.3967 117.6132 123.0127 119.3653 117.6218 120.1361 120.3807 119.4832 120.1421 120.9072 118.9507 121.9096 117.4827 120.6078 121.8923 117.49 120.6177 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 19 19 20 20 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 7 7 15 15 9 9 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 5 11 6 12 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 4 14 4 14 12 15 12 15 11 16 11 16 14 17 14 17 13 18 13 18 8 16 8 16 10 18 10 18 -0.0309 179.9252 179.9768 0.0497 -0.0142 179.9821 179.9821 -0.0216 179.9692 0.0142 -0.0271 -179.9822 179.9179 -0.0145 -0.0858 179.9818 -179.9158 0.0095 0.0878 -179.9869 179.9402 0.0468 -0.0635 -179.9569 -179.9669 0.0243 -0.0095 179.9817 179.9245 -0.0524 -0.0048 -179.9817 -179.9093 0.0833 0.0256 -179.9818 -179.9341 0.0671 -0.0367 179.9645 0.0048 179.9822 -179.9865 -0.0091 0.0007 179.9995 -179.9918 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4366 LenP2D= 15625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.47D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01074 0.01080 0.01357 0.01624 0.01672 0.01883 0.01968 0.02006 0.02125 0.02135 0.02145 0.02155 0.02157 0.02162 0.02179 0.02336 0.10524 0.14477 0.15169 0.16002 0.16042 0.16656 0.16940 0.21286 0.22122 0.22772 0.23080 0.24731 0.24996 0.25026 0.26386 0.27267 0.31425 0.33685 0.34618 0.34995 0.35173 0.35245 0.35447 0.35827 0.37125 0.40294 0.43005 0.44377 0.46108 0.46723 0.47278 0.52590 0.52962 0.58002 0.64266 0.73192 0.85193 0.91885 RFO step: Lambda=-1.16472573D-06. 1 2 0.00059644 0.00000033 0.00000025 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.58705 1.97538 2.62854 1.87474 2.46248 2.40857 2.72228 2.70854 2.77385 2.68438 2.81924 2.69042 2.70430 2.77136 2.81797 2.63531 2.06546 2.07460 2.58496 2.06872 2.07060 1.86369 1.93085 2.11132 2.11503 2.05683 2.06026 2.08040 2.14253 2.13168 2.06505 2.08646 2.08923 2.09405 2.09990 2.11144 2.09597 2.07577 2.17144 2.06989 2.04186 2.08812 2.06923 2.12583 2.12031 2.07886 2.08402 2.10261 2.03763 2.14295 2.15070 2.00426 2.12822 0.00007 -3.14148 -3.14159 -0.00001 0.00000 -3.14158 3.14157 -0.00001 -3.14154 0.00001 0.00008 -3.14156 3.14146 0.00029 -0.00016 -3.14132 3.14157 0.00000 -0.00003 3.14158 -3.14140 -0.00026 0.00020 3.14134 3.14153 -0.00003 -0.00002 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14147 0.00016 -0.00030 3.14133 3.14143 -0.00021 0.00027 -3.14138 0.00002 -3.14157 3.14158 -0.00001 0.00002 -3.14152 3.14157 0.00003 0.00003 0.00028 0.00007 0.00017 -0.00007 -0.00002 0.00004 0.00024 0.00012 0.00027 0.00035 0.00016 0.00021 -0.00003 0.00013 0.00001 0.00002 0.00010 0.00014 0.00010 0.00009 -0.00019 0.00007 0.00008 0.00008 -0.00016 -0.00005 0.00000 0.00005 -0.00011 0.00016 -0.00005 0.00001 0.00004 -0.00006 0.00003 0.00003 -0.00005 0.00007 0.00006 -0.00013 -0.00001 0.00005 -0.00004 0.00008 -0.00003 -0.00005 0.00006 -0.00008 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00099 0.00003 0.00028 -0.00003 -0.00009 0.00006 0.00068 0.00024 0.00049 0.00095 0.00036 0.00041 -0.00020 0.00033 -0.00004 0.00005 0.00027 0.00019 0.00027 0.00023 -0.00061 0.00034 0.00034 0.00012 -0.00046 -0.00013 0.00008 0.00005 -0.00021 0.00054 -0.00033 0.00009 0.00013 -0.00022 0.00011 0.00000 -0.00011 0.00022 0.00024 -0.00046 -0.00001 0.00035 -0.00034 0.00034 -0.00008 -0.00026 0.00019 -0.00034 0.00015 0.00018 0.00001 -0.00019 -0.00031 -0.00045 0.00000 0.00000 0.00004 0.00000 0.00009 0.00005 -0.00022 -0.00008 -0.00027 -0.00013 0.00034 -0.00090 0.00039 -0.00085 0.00002 0.00002 0.00006 0.00006 -0.00081 0.00080 -0.00085 0.00076 0.00020 0.00011 0.00007 -0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00037 -0.00049 0.00086 0.00074 0.00065 0.00081 -0.00087 -0.00070 -0.00002 -0.00005 0.00008 0.00004 0.00003 -0.00014 0.00016 -0.00001 -0.00003 0.00102 0.00001 0.00026 -0.00007 -0.00013 0.00003 0.00066 0.00022 0.00048 0.00095 0.00034 0.00042 -0.00018 0.00034 -0.00003 0.00005 0.00026 0.00019 0.00026 0.00022 -0.00063 0.00033 0.00037 0.00013 -0.00049 -0.00013 0.00010 0.00003 -0.00025 0.00059 -0.00034 0.00013 0.00011 -0.00024 0.00010 0.00002 -0.00012 0.00020 0.00027 -0.00047 -0.00001 0.00038 -0.00037 0.00035 -0.00006 -0.00030 0.00020 -0.00033 0.00013 0.00017 0.00004 -0.00021 -0.00026 -0.00039 0.00000 0.00000 0.00003 -0.00001 0.00007 0.00004 -0.00019 -0.00007 -0.00024 -0.00011 0.00041 -0.00089 0.00045 -0.00085 0.00002 0.00002 0.00006 0.00005 -0.00082 0.00081 -0.00086 0.00077 0.00018 0.00010 0.00006 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00042 -0.00054 0.00087 0.00075 0.00066 0.00082 -0.00087 -0.00071 -0.00002 -0.00005 0.00007 0.00004 0.00003 -0.00014 0.00015 -0.00002 2.58702 1.97640 2.62854 1.87500 2.46241 2.40844 2.72231 2.70920 2.77407 2.68486 2.82019 2.69076 2.70472 2.77119 2.81831 2.63528 2.06552 2.07486 2.58515 2.06898 2.07082 1.86306 1.93118 2.11169 2.11516 2.05634 2.06013 2.08050 2.14256 2.13143 2.06564 2.08612 2.08936 2.09416 2.09967 2.11155 2.09599 2.07565 2.17165 2.07015 2.04138 2.08810 2.06962 2.12546 2.12066 2.07880 2.08372 2.10281 2.03729 2.14309 2.15088 2.00430 2.12801 -0.00020 3.14132 -3.14159 -0.00001 0.00003 -3.14159 -3.14154 0.00003 3.14146 -0.00006 -0.00016 3.14151 -3.14132 -0.00060 0.00030 3.14102 -3.14159 0.00001 0.00003 -3.14155 3.14097 0.00055 -0.00066 -3.14107 -3.14148 0.00007 0.00004 3.14159 3.14157 0.00001 -0.00003 3.14159 3.14129 -0.00038 0.00056 -3.14110 -3.14109 0.00061 -0.00060 3.14109 0.00000 3.14157 -3.14154 0.00003 0.00004 3.14152 -3.14147 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000084 0.002745 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018825e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 7 8 9 10 11 11 12 13 13 14 7 19 8 20 9 10 6 7 9 8 10 11 12 13 14 12 15 16 14 17 18 1.369 1.0453 1.391 0.9921 1.3031 1.2746 1.4406 1.4333 1.4679 1.4205 1.4919 1.4237 1.4311 1.4665 1.4912 1.3945 1.093 1.0978 1.3679 1.0947 1.0957 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 A27 A28 A29 A30 A31 A32 7 8 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 4 4 6 7 7 12 8 8 11 9 9 14 10 10 13 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 20 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 6 14 14 12 15 15 11 16 16 14 17 17 13 18 18 106.7819 110.6294 120.9699 121.1825 117.8476 118.0443 119.198 122.7577 122.1364 118.3184 119.5452 119.704 119.9804 120.3156 120.9769 120.0902 118.9329 124.4145 118.5957 116.9898 119.6403 118.5584 121.8013 121.4847 119.1099 119.4054 120.4705 116.7474 122.7821 123.2263 114.8358 121.9379 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 19 19 20 20 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 7 7 15 15 9 9 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 5 11 6 12 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 4 14 4 14 12 15 12 15 11 16 11 16 14 17 14 17 13 18 13 18 8 16 8 16 10 18 10 0.0039 180.0066 -179.9998 -0.0006 0.0002 -179.9992 -180.0011 -0.0005 180.0033 0.0005 0.0046 180.0017 -180.0077 0.0169 -0.0089 180.0156 -180.001 -0.0002 -0.0017 -180.0009 180.0109 -0.0151 0.0116 -180.0144 -180.0038 -0.002 -0.0011 180.0007 180.0004 0.0003 -0.0004 179.9995 180.0071 0.0094 -0.0173 -180.0149 -180.0092 -0.012 0.0152 180.0124 0.0011 180.0012 -180.0008 -0.0007 0.001 180.004 -180.0014 -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|-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 0 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.518200 0.000000 2.605391 6.022668 0.000000 6.022553 2.606676 5.342400 0.000000 2.424569 3.686833 2.376548 3.621581 0.000000 3.686569 2.424979 3.621395 2.376825 1.397600 0.000000 1.363085 4.157238 2.839720 4.795803 1.399333 2.421723 0.000000 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2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.605214 0.000000 2.508312 6.116557 0.000000 6.155550 2.712901 5.503254 0.000000 2.452762 3.730432 2.412797 3.718686 0.000000 3.762948 2.431215 3.720331 2.449401 1.440570 0.000000 1.369008 4.236865 2.812076 4.943652 1.433295 2.500916 0.000000 4.214713 1.390963 4.865768 2.984286 2.453017 1.420512 2.846095 0.000000 2.850560 4.963764 1.303086 4.200780 1.467858 2.533679 2.484848 3.811240 0.000000 4.982143 2.917368 4.231745 1.274560 2.529385 1.491880 3.853790 2.556744 2.928728 0.000000 2.397979 3.725528 4.235520 5.213115 2.468556 2.876644 1.423711 2.465205 3.793637 4.368090 0.000000 3.670984 2.443781 5.056080 4.411373 2.820375 2.473453 2.436290 1.431056 4.287382 3.860454 1.394544 0.000000 4.316674 5.200969 2.401044 3.640019 2.527492 2.923672 3.822473 4.343519 1.466541 2.516005 4.995609 5.188226 0.000000 5.127636 4.401869 3.638082 2.380668 2.872272 2.543359 4.304082 3.872339 2.460987 1.491205 5.194960 5.013413 1.367903 0.000000 2.607193 4.619832 4.867057 6.292807 3.450932 3.969507 2.170117 3.465051 4.653668 5.460730 1.092997 2.178500 5.951874 6.250187 0.000000 4.552554 2.671527 6.129577 5.087893 3.918181 3.459781 3.430756 2.186723 5.385198 4.740178 2.157166 1.097833 6.260061 5.997025 2.509698 0.000000 4.924462 6.283668 2.616843 4.544352 3.499022 4.017158 4.671748 5.436227 2.189575 3.523504 5.939698 6.239218 1.094718 2.165908 6.837232 7.320925 0.000000 6.207175 5.029070 4.552940 2.564498 3.966442 3.508400 5.398956 4.734976 3.472115 2.190171 6.255524 5.974556 2.158128 1.095715 7.321468 6.906972 2.540284 0.000000 1.045325 6.016325 1.556952 6.102031 2.442541 3.877864 1.947630 4.643884 2.255743 4.855767 3.253573 4.383779 3.679423 4.695799 3.620028 5.358901 4.116857 5.726527 0.000000 6.007293 0.992072 6.838086 3.670511 4.425500 3.263525 4.667940 1.972649 5.757987 3.901933 3.865331 2.475226 6.122102 5.380570 4.586625 2.269019 7.212378 6.021105 6.552790 0.000000 0.9380108 0.7717677 0.4234036 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4359 LenP2D= 15537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.50D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -684.462006789872 -684.455531733806 0.006475056065 -682.743405646566 1.712126087240 -684.556909602845 -1.813503956278 -684.650330962034 -0.093421359190 -684.675528302456 -0.025197340421 -684.693671236709 -0.018142934254 -684.695234704351 -0.001563467642 -684.695347674955 -0.000112970604 -684.695383222548 -0.000035547593 -684.695386709565 -0.000003487018 -684.695388543924 -0.000001834358 -684.695390290883 -0.000001746960 -684.695280942771 0.000109348113 -684.695279722375 0.000001220395 -684.695281367434 -0.000001645059 -684.695281364913 0.000000002521 -684.695281385888 -0.000000020975 -684.695281387527 -0.000000001638 -684.695281387656 -0.000000000129 -684.695281387690 -0.000000000034 -684.695281387699 -0.000000000009 -684.695281388 22 6.827458772570e+02 -3.301897017930e+03 1.084649242399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492356. IVT= 90638 IEndB= 90638 NGot= 2818572288 MDV= 2750870645 LenX= 2750870645 LenY= 2750847100 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87135133e-01 -9.48947834e-01 1.64007728e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.002440640 -0.035639627 -0.000005879 0.019765845 0.019967920 -0.000037290 -0.088404207 -0.002259313 0.000030967 0.068938279 0.006664523 -0.000047317 -0.010416941 0.013962981 0.000007022 0.020776068 0.010514511 -0.000082756 -0.014210115 -0.002117816 0.000067657 0.000652478 -0.006293447 0.000081550 0.076666773 0.005300985 -0.000087409 -0.046364626 0.002336934 0.000198613 0.009549562 -0.019985893 -0.000039794 -0.021888263 -0.011615181 -0.000006895 -0.023546151 0.000002411 0.000042255 0.017633721 0.000419585 -0.000082822 -0.005392662 -0.001716379 0.000000365 0.004234355 -0.005734227 -0.000003301 -0.008116352 0.004062211 0.000010869 0.007777984 0.004212017 -0.000005198 -0.013254056 0.033736343 -0.000040737 0.008038948 -0.015818536 0.000000099 0.088404207 0.021478049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.715677681274 -684.715692323405 -0.000014642131 -684.715667064533 0.000025258872 -684.715703037383 -0.000035972850 -684.715704754167 -0.000001716784 -684.715704858584 -0.000000104417 -684.715704887551 -0.000000028966 -684.715704893068 -0.000000005517 -684.715704893220 -0.000000000152 -684.715704893275 -0.000000000055 -684.715704893272 0.000000000003 -684.715704893 11 6.816333093390e+02 -3.273867274069e+03 1.071315570116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492356. IVT= 90638 IEndB= 90638 NGot= 2818572288 MDV= 2750870645 LenX= 2750870645 LenY= 2750847100 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 V V V V V V V V V V V V V V V V -18.823196 -18.797539 -18.786372 -18.763469 -10.014480 -10.007858 -10.003404 -10.001993 -9.952984 -9.951572 -9.950222 -9.945697 -9.945161 -9.945141 -1.006689 -0.996899 -0.960989 -0.953961 -0.817087 -0.772242 -0.721629 -0.706777 -0.646331 -0.614505 -0.598009 -0.559132 -0.534223 -0.493294 -0.482193 -0.466370 -0.453531 -0.430323 -0.418709 -0.414441 -0.398457 -0.384344 -0.380460 -0.369597 -0.363791 -0.357905 -0.347722 -0.330981 -0.326112 -0.288561 -0.272012 -0.266317 -0.239175 -0.212261 -0.209266 -0.157508 -0.078468 -0.074755 -0.010587 0.008325 0.017504 0.064954 0.087431 0.102548 0.117158 0.126770 0.130603 0.140522 0.143156 0.168314 0.178742 0.193104 0.213049 0.216645 0.223431 0.231409 0.240244 0.260930 0.261662 0.291675 0.297819 0.306578 0.311042 0.315088 0.322036 0.336339 0.339451 0.345104 0.352585 0.360907 0.373715 0.375152 0.375175 0.387741 0.391534 0.410866 0.411874 0.434185 0.456707 0.474437 0.477354 0.490971 0.494715 0.508691 0.542743 0.555044 0.558197 0.572942 0.616206 0.659151 0.669243 0.687088 0.695558 0.715195 0.723137 0.738271 0.745748 0.768382 0.778667 0.793293 0.833595 0.858692 0.863284 0.911306 0.930555 0.933446 0.956108 0.973547 0.995537 1.034070 1.052839 1.085156 1.118695 1.123855 1.153151 1.157960 1.166357 1.193413 1.352156 1.389477 1.615163 1.695886 1.729164 1.772806 22.195076 22.454279 22.527331 22.538334 22.559342 22.572675 22.651908 22.667865 22.702953 22.753623 41.483615 41.519296 41.533700 41.556759 29.116164 29.115677 29.117231 29.116905 15.955117 15.955741 15.955451 15.955257 15.954290 15.952831 15.952060 15.952779 15.954636 15.954120 2.568901 2.444761 2.690953 2.620821 1.634329 1.629218 1.655894 1.924153 1.873274 1.568653 1.571457 1.754526 1.738330 1.496718 1.624233 1.759483 1.500716 1.587916 1.129374 1.536487 1.799662 1.779193 1.511267 1.408860 2.247391 1.667319 1.792207 2.205036 2.290087 1.915953 1.582493 1.382092 2.493491 1.972268 2.450879 1.961994 1.927142 1.443395 2.053465 1.532529 1.807063 1.702538 1.828838 1.598856 2.242565 1.685481 1.710210 1.680548 1.816855 1.861182 1.632633 1.637708 1.421653 2.054291 1.386265 1.245786 1.611353 2.104619 1.277060 1.328851 2.011571 1.861897 2.457746 1.324414 2.500513 1.913663 1.475939 2.001419 1.849551 1.720321 2.285883 1.520893 1.893520 1.987923 1.363582 1.588900 2.200227 2.220069 3.037309 1.459015 2.800908 2.079313 1.999931 2.034534 2.341559 1.761852 2.515500 2.422228 3.348676 2.780636 2.818669 2.664994 2.590288 2.439167 2.490837 2.620754 2.179502 2.401505 2.575538 2.276480 2.650398 2.771003 2.394877 2.841425 2.804477 2.919749 2.762681 2.654708 2.844072 2.735348 2.957910 2.958501 2.754955 2.831169 2.685320 3.122731 2.878436 3.008368 2.800318 2.861187 5.208182 5.073146 5.253350 5.146379 57.416235 57.407556 57.397029 57.410850 57.408941 57.398529 57.400969 57.401332 57.387532 57.381462 105.846452 105.844697 105.845108 105.839802 6.816333093390D+02 PT1100.900S 2017-04-17T04:18:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C H H H H H H -0.388188 -0.358483 -0.247015 -0.149140 0.129147 0.110253 0.123974 0.229400 0.081059 0.016500 -0.348281 -0.422930 -0.285990 -0.278909 0.269130 0.235212 0.266783 0.269510 0.387787 0.360183 0.00000 -10.00786 -10.00340 -10.00199 -9.95298 -9.95157 -9.95022 -9.94570 -9.94516 -9.94514 -1.00669 -0.99690 -0.96099 -0.95396 -0.81709 -0.77224 -0.72163 -0.70678 -0.64633 -0.61450 -0.59801 -0.55913 -0.53422 -0.49329 -0.48219 -0.46637 -0.45353 -0.43032 -0.41871 -0.41444 -0.39846 -0.38434 -0.38046 -0.36960 -0.36379 -0.35790 -0.34772 -0.33098 -0.32611 -0.28856 -0.27201 -0.26632 -0.23917 -0.21226 -0.20927 -0.15751 -0.07847 -0.07475 -0.01059 0.00833 0.01750 0.06495 0.08743 0.10255 0.11716 0.12677 0.13060 0.14052 0.14316 0.16831 0.17874 0.19310 0.21305 0.21664 0.22343 0.23141 0.24024 0.26093 0.26166 0.29168 0.29782 0.30658 0.31104 0.31509 0.32204 0.33634 0.33945 0.34510 0.35258 0.36091 0.37371 0.37515 0.37517 0.38774 0.39153 0.41087 0.41187 0.43418 0.45671 0.47444 0.47735 0.49097 0.49471 0.50869 0.54274 0.55504 0.55820 0.57294 0.61621 0.65915 0.66924 0.68709 0.69556 0.71519 0.72314 0.73827 0.74575 0.76838 0.77867 0.79329 0.83360 0.85869 0.86328 0.91131 0.93056 0.93345 0.95611 0.97355 0.99554 1.03407 1.05284 1.08516 1.11869 1.12385 1.15315 1.15796 1.16636 1.19341 1.35216 1.38948 1.61516 1.69589 1.72916 1.77281 22.19508 22.45428 22.52733 22.53833 22.55934 22.57268 22.65191 22.66786 22.70295 22.75362 41.48361 41.51930 41.53370 41.55676 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82320 -18.79754 -18.78637 -18.76347 -10.01448 -10.00786 -10.00340 -10.00199 -9.95298 -9.95157 -9.95022 -9.94570 -9.94516 -9.94514 -1.00669 -0.99690 -0.96099 -0.95396 -0.81709 -0.77224 -0.72163 -0.70678 -0.64633 -0.61450 -0.59801 -0.55913 -0.53422 -0.49329 -0.48219 -0.46637 -0.45353 -0.43032 -0.41871 -0.41444 -0.39846 -0.38434 -0.38046 -0.36960 -0.36379 -0.35790 -0.34772 -0.33098 -0.32611 -0.28856 -0.27201 -0.26632 -0.23917 -0.21226 -0.20927 -0.15751 -0.07847 -0.07475 -0.01059 0.00833 0.01750 0.06495 0.08743 0.10255 0.11716 0.12677 0.13060 0.14052 0.14316 0.16831 0.17874 0.19310 0.21305 0.21664 0.22343 0.23141 0.24024 0.26093 0.26166 0.29168 0.29782 0.30658 0.31104 0.31509 0.32204 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85940 0.94940 0.89959 1.01490 1.20589 1.23050 0.24107 0.35725 0.49196 1.13235 0.85934 0.95663 0.89748 1.03284 1.12012 1.29080 0.27213 0.29660 0.50486 1.13250 0.85921 0.96415 0.90071 1.03538 1.31612 1.02092 0.22036 0.46781 0.40282 1.13259 0.85907 0.98262 0.86972 1.05326 1.36377 0.92751 0.21243 0.43373 0.34173 1.17423 0.81385 0.74045 0.49020 0.90836 0.89950 0.83469 -0.21629 -0.03508 0.27081 1.17428 0.81381 0.74478 0.49365 0.90384 0.90062 0.81789 -0.21309 -0.05452 0.23715 1.17444 0.81387 0.77464 0.33575 0.79846 0.95798 0.77499 0.03133 0.04056 0.18110 1.17443 0.81386 0.77269 0.35698 0.77063 0.96105 0.79858 0.01435 -0.01051 0.18661 1.17455 0.81377 0.78662 0.35500 0.84518 0.94831 0.70235 0.04982 0.02137 0.17613 1.17454 0.81379 0.78537 0.36944 0.86350 0.92097 0.71196 0.06534 0.10137 0.18076 1.17437 0.81407 0.75587 0.54335 0.92510 0.93615 0.75830 0.05609 0.13885 0.22821 1.17436 0.81410 0.75065 0.54053 0.92888 0.91607 0.77874 0.11839 0.08301 0.26198 1.17443 0.81400 0.76091 0.54702 0.94163 0.92676 0.73609 0.03718 0.12934 0.22719 1.17449 0.81394 0.76572 0.55751 0.94054 0.93338 0.70480 0.01691 0.13938 0.22059 0.50895 0.22212 0.51165 0.25809 0.50825 0.22419 0.50834 0.22645 0.43397 0.17868 0.48307 0.15447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C H H H H H H -0.382286 -0.363158 -0.319986 -0.176422 0.119275 0.181586 0.116875 0.161344 0.126896 0.012952 -0.330358 -0.366699 -0.294536 -0.267263 0.268932 0.230262 0.267558 0.265209 0.387354 0.362464 0.00000 3.38016056e-01 -1.08608345e+00 -1.57977988e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8592 -2.7605 -0.0004 2.8912 -96.0393 -60.4280 -80.9823 -11.7339 0.0012 0.0004 -16.8894 18.7219 -1.8324 -11.7339 0.0012 0.0004 8.3158 -11.9951 -0.0696 31.1004 -38.4540 -0.0319 0.4409 3.7498 -0.0255 0.0017 -1701.5899 -1200.9813 -81.1879 -125.7695 0.0579 -67.8801 -0.0163 0.0457 -0.0140 -473.3504 -271.2575 -280.2199 -0.0059 0.0176 1.8130 0 -684.7157049 8.216E-9 1.259E-4 -12.5568629,13.9192411,-1.3623782,-8.7238959,0.0009047,0.0003003 C01 [X(C10H6O4)] 0.3380161 -1.0860834 -0.000158 @ -0.000038760 -0.000266164 -0.000002020 -0.000026477 0.000133935 0.000000920 0.000069070 0.000004072 0.000011883 -0.000017650 0.000002031 0.000017857 0.000303296 0.000108987 0.000015061 -0.000291871 -0.000017305 0.000017681 -0.000275967 -0.000088001 -0.000002778 0.000225873 -0.000096833 -0.000001156 -0.000274562 0.000114303 -0.000045803 0.000384167 0.000213212 -0.000051179 0.000089013 -0.000109356 -0.000001347 -0.000210683 -0.000004325 0.000000786 0.000005697 -0.000104081 0.000017671 -0.000040435 -0.000042217 0.000020230 0.000018449 -0.000038468 0.000000332 0.000033500 -0.000090274 0.000000210 -0.000089636 0.000058370 -0.000001347 0.000044864 0.000075913 -0.000003331 0.000005183 0.000304173 0.000006373 0.000086929 -0.000157974 -0.000000041 184.10459999999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000010141 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H6O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20314.inp" -scrdir="/scratch/" chk=000010141-Freq.chk nprocshared=8 mem=21GB #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 000010141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000432 0.000146 0.006263 0.001205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.003147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.2026834930 152 360 152 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.605214 0.000000 2.508312 6.116557 0.000000 6.155550 2.712902 5.503253 0.000000 2.452762 3.730432 2.412796 3.718686 0.000000 3.762948 2.431214 3.720331 2.449401 1.440570 0.000000 1.369008 4.236865 2.812076 4.943652 1.433295 2.500916 0.000000 4.214713 1.390962 4.865768 2.984286 2.453018 1.420512 2.846095 0.000000 2.850560 4.963764 1.303085 4.200781 1.467858 2.533680 2.484848 3.811240 0.000000 4.982143 2.917368 4.231745 1.274560 2.529386 1.491880 3.853790 2.556744 2.928729 0.000000 2.397979 3.725529 4.235520 5.213115 2.468556 2.876645 1.423711 2.465206 3.793637 4.368090 0.000000 3.670985 2.443781 5.056081 4.411374 2.820376 2.473453 2.436290 1.431056 4.287383 3.860454 1.394545 0.000000 4.316674 5.200969 2.401043 3.640019 2.527492 2.923673 3.822473 4.343519 1.466541 2.516006 4.995609 5.188227 0.000000 5.127636 4.401869 3.638081 2.380668 2.872272 2.543359 4.304082 3.872339 2.460987 1.491206 5.194961 5.013414 1.367903 0.000000 2.607193 4.619832 4.867057 6.292807 3.450933 3.969507 2.170117 3.465051 4.653668 5.460730 1.092997 2.178500 5.951875 6.250188 0.000000 4.552554 2.671528 6.129577 5.087893 3.918182 3.459781 3.430756 2.186723 5.385199 4.740178 2.157167 1.097832 6.260061 5.997025 2.509697 0.000000 4.924462 6.283668 2.616842 4.544352 3.499022 4.017159 4.671749 5.436228 2.189576 3.523505 5.939699 6.239219 1.094718 2.165908 6.837233 7.320926 0.000000 6.207175 5.029070 4.552940 2.564497 3.966442 3.508400 5.398956 4.734976 3.472115 2.190171 6.255524 5.974556 2.158128 1.095715 7.321468 6.906973 2.540284 0.000000 1.045325 6.016325 1.556952 6.102031 2.442541 3.877864 1.947631 4.643885 2.255743 4.855768 3.253572 4.383779 3.679423 4.695799 3.620028 5.358901 4.116857 5.726527 0.000000 6.007293 0.992072 6.838086 3.670512 4.425500 3.263525 4.667940 1.972649 5.757987 3.901933 3.865332 2.475225 6.122103 5.380571 4.586625 2.269018 7.212378 6.021106 6.552790 0.000000 C10H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20OOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.9380106 0.7717677 0.4234036 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= 4656 NPrTT= 24622 LenC2= 4359 LenP2D= 15537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.50D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -684.488611893848 -684.469470546125 0.019141347722 -682.776052828276 1.693417717849 -684.559127500628 -1.783074672352 -684.687467815447 -0.128340314819 -684.689586776336 -0.002118960889 -684.713764162599 -0.024177386263 -684.715381402354 -0.001617239755 -684.715562267382 -0.000180865028 -684.715590721877 -0.000028454495 -684.715609713142 -0.000018991265 -684.715632769626 -0.000023056484 -684.715646944657 -0.000014175031 -684.715649635843 -0.000002691186 -684.715707260975 -0.000057625132 -684.715707345983 -0.000000085008 -684.715707350793 -0.000000004810 -684.715707455896 -0.000000105104 -684.715707490874 -0.000000034977 -684.715707493166 -0.000000002292 -684.715707493431 -0.000000000265 -684.715707493454 -0.000000000023 -684.715707493466 -0.000000000012 -684.715707493 23 6.816332849257e+02 -3.273867258873e+03 1.071315582960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 2818572288 MDV= 2750871005 LenX= 2750871005 LenY= 2750847460 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 1.45D+03 3.55D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 3.62D+02 3.79D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 2.08D+00 1.90D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 1.92D-03 5.31D-03. 57 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 4.27D-07 7.43D-05. 14 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 6.87D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 1.47D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.087 0.079 175.938 -0.008 -0.003 46.280 497.177 -33.596 488.513 -0.030 -0.012 68.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627S 2017-04-17T04:20:18.000+02:00 -18.82320 -18.79754 -18.78637 -18.76347 -10.01448 -10.00785 -10.00340 -10.00199 -9.95298 -9.95157 -9.95022 -9.94570 -9.94516 -9.94514 -1.00669 -0.99690 -0.96099 -0.95396 -0.81709 -0.77225 -0.72163 -0.70678 -0.64633 -0.61450 -0.59801 -0.55913 -0.53422 -0.49329 -0.48219 -0.46637 -0.45353 -0.43032 -0.41871 -0.41444 -0.39846 -0.38434 -0.38046 -0.36959 -0.36379 -0.35791 -0.34772 -0.33098 -0.32611 -0.28856 -0.27201 -0.26632 -0.23917 -0.21226 -0.20927 -0.15751 -0.07847 -0.07475 -0.01059 0.00832 0.01750 0.06496 0.08744 0.10254 0.11716 0.12677 0.13061 0.14053 0.14315 0.16832 0.17874 0.19311 0.21306 0.21665 0.22344 0.23142 0.24024 0.26093 0.26167 0.29169 0.29782 0.30658 0.31105 0.31509 0.32204 0.33634 0.33946 0.34510 0.35259 0.36092 0.37372 0.37516 0.37520 0.38774 0.39154 0.41086 0.41187 0.43418 0.45671 0.47444 0.47735 0.49097 0.49471 0.50868 0.54275 0.55505 0.55820 0.57295 0.61621 0.65915 0.66924 0.68709 0.69556 0.71518 0.72314 0.73828 0.74575 0.76838 0.77867 0.79329 0.83359 0.85868 0.86329 0.91131 0.93054 0.93345 0.95610 0.97353 0.99553 1.03407 1.05282 1.08518 1.11869 1.12385 1.15316 1.15796 1.16635 1.19344 1.35216 1.38949 1.61517 1.69589 1.72916 1.77280 22.19508 22.45428 22.52733 22.53834 22.55934 22.57268 22.65191 22.66787 22.70295 22.75363 41.48361 41.51930 41.53370 41.55676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C H H H H H H -0.382312 -0.363182 -0.319971 -0.176414 0.118975 0.181863 0.117001 0.161418 0.126902 0.012904 -0.330341 -0.366755 -0.294588 -0.267288 0.268920 0.230259 0.267575 0.265219 0.387347 0.362468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C 0.005035 -0.000714 -0.319971 -0.176414 0.118975 0.181863 0.117001 0.161418 0.126902 0.012904 -0.061421 -0.136495 -0.027013 -0.002069 0.00000 -4.15345525e-01 -1.05893536e+00 1.58104148e-04 1.67086545e+02 7.90842579e-02 1.75937600e+02 -8.01375305e-03 -2.72328619e-03 4.62796631e+01 -8.6898 -6.7881 -5.8019 -0.0008 -0.0005 -0.0003 69.4300 102.5653 157.9111 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 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|A|A|A|A|A|A 69.4287 102.5651 157.9111 194.5442 261.5949 281.6872 349.6360 354.6209 373.7029 403.9314 406.1910 436.9580 451.0376 465.5650 477.7657 531.6326 588.8941 618.6219 644.0195 691.4231 713.1036 748.1197 786.3469 817.0857 860.9058 904.9887 926.1066 944.4269 971.9938 1000.7748 1076.7741 1087.9442 1156.9716 1164.2642 1236.2419 1265.7595 1277.5082 1288.7435 1350.8831 1370.9712 1409.3830 1431.4359 1457.2044 1517.2432 1551.5499 1584.7787 1602.6488 1641.0283 2628.3245 3120.9741 3147.5169 3172.9728 3182.0841 3536.7978 8.4117 6.0509 7.7044 5.8896 8.1042 4.6518 5.8342 5.4427 9.6872 1.1361 9.1590 11.2206 9.9268 5.7101 5.3797 3.0660 6.5378 4.2945 2.5877 5.7820 7.1310 6.4876 6.4643 1.5969 1.9615 7.6732 6.4698 1.3305 1.0705 1.3162 1.7287 3.0365 1.2550 1.2754 1.8524 4.0836 2.4557 3.4174 1.7870 5.5058 7.9272 5.4254 2.5196 6.6091 5.6633 3.4173 6.5611 6.2996 1.0731 1.0904 1.0872 1.1002 1.0954 1.0658 0.0239 0.0375 0.1132 0.1313 0.3268 0.2175 0.4202 0.4033 0.7971 0.1092 0.8903 1.2622 1.1898 0.7292 0.7235 0.5106 1.3358 0.9683 0.6324 1.6286 2.1365 2.1393 2.3550 0.6281 0.8566 3.7027 3.2694 0.6992 0.5959 0.7767 1.1809 2.1176 0.9898 1.0186 1.6680 3.8547 2.3613 3.3441 1.9214 6.0972 9.2775 6.5498 3.1523 8.9640 8.0324 5.0567 9.9289 9.9953 4.3678 6.2578 6.3458 6.5262 6.5348 7.8553 8.2040 5.5867 0.0005 2.7695 2.7384 1.8706 19.0849 0.0086 4.9558 115.7836 7.1973 17.8534 1.0027 0.1504 2.9585 4.6165 12.9361 5.7940 33.3054 0.6769 4.0622 6.9668 4.7833 51.7261 43.7545 62.9775 5.7579 6.0337 126.5105 0.0106 59.0496 19.8500 79.5194 100.2288 133.4010 85.2573 62.8587 71.1219 53.7403 138.0112 8.1838 114.3280 86.7878 148.7684 141.4975 40.8385 5.0069 5.6900 103.2178 11.7346 0.2016 10.1795 2.2310 51.2516 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 0.51 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 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