Gaussian 09 GINC-KIMIK2154 CBGUSER 000007095 EM64L-G09RevD.01 14-Apr-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 144.1284 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7643.inp" -scrdir="/scratch/" chk=000007095.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 000007095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 2 3 5 4 6 7 13 8 14 9 15 10 16 11 17 12 18 11 19 12 20 21 22 1.4468 1.3949 1.3948 1.3948 1.3949 1.3948 1.0874 1.3949 1.0875 1.3949 1.0875 1.3948 1.0875 1.395 1.0861 1.395 1.086 1.3949 1.0861 1.3947 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 11 4 4 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 5 4 6 6 7 13 13 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 119.972 120.0254 120.0027 119.9789 120.0233 119.9979 119.9967 120.9463 119.0571 120.0049 120.9507 119.0443 120.0006 120.9499 119.0495 119.9997 120.9417 119.0586 120.0061 120.0051 119.9887 119.9911 120.0148 119.9941 120.0019 120.0133 119.9849 120.0037 120.0066 119.9897 119.992 120.0036 120.0044 120.0027 119.9945 120.0028 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 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 D49 D50 D51 D52 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 13 13 2 2 14 14 1 1 15 15 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 4 6 4 6 7 13 7 13 9 15 9 15 8 14 8 14 10 16 10 16 11 17 11 17 12 18 12 18 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 22 -90.0218 90.0039 89.9999 -89.9744 -179.9841 0.0115 -0.0058 179.9898 179.9841 -0.022 0.0058 179.9997 -179.9763 0.0167 -0.002 179.991 179.9801 -0.0235 0.0058 -179.9978 0.0029 179.9966 -179.9928 0.0009 -0.0055 179.9933 -179.9987 0.0001 -0.0029 179.9951 -179.9969 0.001 -0.002 -179.9972 -179.9985 0.0064 0.0 179.9994 -179.9937 0.0058 0.0093 179.9996 -179.9895 0.0008 0.0 -179.9994 -179.9979 0.0026 -0.0055 -179.9958 179.9897 -0.0006 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4058 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.04D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01470 0.01940 0.01940 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.13405 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16355 0.21970 0.22000 0.22000 0.22000 0.23476 0.23641 0.25000 0.25000 0.35103 0.35105 0.35108 0.35251 0.35261 0.35268 0.35269 0.35279 0.35280 0.35375 0.38550 0.42186 0.42187 0.42461 0.42482 0.46469 0.46473 0.46480 0.46483 0.46489 0.46494 0.46554 0.50243 RFO step: Lambda=-2.09196626D-06. 1 2 0.00083530 0.00000085 0.00000085 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A33 A34 A35 A36 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 D49 D50 D51 D52 2.83897 2.68257 2.68249 2.68253 2.68253 2.67200 2.07127 2.67202 2.07128 2.67203 2.07128 2.67202 2.07127 2.67269 2.07112 2.67268 2.07111 2.67265 2.07112 2.67265 2.07112 2.07098 2.07098 2.10546 2.10559 2.07213 2.10549 2.10557 2.07213 2.10611 2.08340 2.09367 2.10612 2.08342 2.09364 2.10611 2.08344 2.09363 2.10611 2.08341 2.09367 2.09751 2.09045 2.09522 2.09750 2.09045 2.09524 2.09752 2.09044 2.09523 2.09752 2.09043 2.09523 2.08698 2.09810 2.09811 2.08699 2.09809 2.09811 -1.57072 1.57086 1.57087 -1.57073 -3.14156 -0.00026 0.00003 3.14133 -3.14156 -0.00027 0.00003 3.14132 3.14154 0.00026 -0.00004 -3.14132 3.14158 0.00026 -0.00003 -3.14134 -0.00006 3.14127 -3.14136 -0.00003 0.00007 -3.14127 3.14135 0.00001 -0.00006 3.14127 -3.14135 -0.00002 0.00006 -3.14127 3.14137 0.00004 0.00003 -3.14156 -3.14130 0.00029 -0.00005 3.14156 3.14130 -0.00028 0.00003 -3.14156 -3.14130 0.00029 -0.00002 3.14156 3.14131 -0.00030 0.00021 -0.00001 0.00001 0.00000 0.00000 -0.00010 -0.00004 -0.00011 -0.00004 -0.00011 -0.00004 -0.00011 -0.00004 -0.00013 0.00000 -0.00013 0.00001 -0.00013 0.00000 -0.00012 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00007 -0.00024 0.00031 -0.00008 -0.00024 0.00031 -0.00008 -0.00024 0.00031 -0.00007 -0.00024 0.00031 0.00006 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00004 -0.00015 -0.00013 -0.00014 -0.00014 -0.00068 0.00017 -0.00068 0.00017 -0.00068 0.00017 -0.00068 0.00017 -0.00010 0.00005 -0.00010 0.00005 -0.00010 0.00005 -0.00009 0.00005 0.00000 -0.00001 -0.00022 -0.00025 0.00047 -0.00023 -0.00024 0.00047 -0.00030 -0.00037 0.00067 -0.00031 -0.00037 0.00068 -0.00030 -0.00037 0.00067 -0.00030 -0.00036 0.00066 0.00000 -0.00035 0.00036 0.00001 -0.00036 0.00035 0.00000 -0.00035 0.00036 -0.00001 -0.00035 0.00036 0.00014 -0.00007 -0.00007 0.00014 -0.00006 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00064 0.00012 0.00016 0.00014 0.00014 0.00028 -0.00026 0.00027 -0.00026 0.00027 -0.00026 0.00027 -0.00026 -0.00025 -0.00002 -0.00025 -0.00002 -0.00023 -0.00002 -0.00023 -0.00002 -0.00006 -0.00006 0.00008 0.00001 -0.00009 0.00006 0.00002 -0.00008 -0.00011 -0.00150 0.00161 -0.00011 -0.00151 0.00163 -0.00011 -0.00152 0.00163 -0.00011 -0.00151 0.00162 0.00025 0.00017 -0.00042 0.00026 0.00017 -0.00043 0.00025 0.00017 -0.00042 0.00025 0.00017 -0.00043 -0.00020 0.00010 0.00010 -0.00020 0.00010 0.00010 0.00002 0.00004 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00004 -0.00003 0.00003 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00006 0.00005 0.00002 0.00002 -0.00007 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00068 -0.00003 0.00003 0.00000 0.00000 -0.00040 -0.00008 -0.00041 -0.00009 -0.00041 -0.00009 -0.00041 -0.00008 -0.00035 0.00003 -0.00035 0.00004 -0.00033 0.00003 -0.00032 0.00003 -0.00006 -0.00006 -0.00015 -0.00024 0.00038 -0.00016 -0.00022 0.00039 -0.00041 -0.00187 0.00228 -0.00042 -0.00189 0.00231 -0.00041 -0.00189 0.00231 -0.00041 -0.00187 0.00228 0.00025 -0.00019 -0.00007 0.00027 -0.00019 -0.00008 0.00025 -0.00018 -0.00006 0.00024 -0.00017 -0.00007 -0.00005 0.00003 0.00003 -0.00006 0.00004 0.00002 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 2.83965 2.68254 2.68252 2.68253 2.68253 2.67160 2.07119 2.67161 2.07119 2.67162 2.07119 2.67161 2.07119 2.67234 2.07115 2.67233 2.07115 2.67232 2.07115 2.67233 2.07115 2.07092 2.07092 2.10531 2.10536 2.07252 2.10532 2.10534 2.07252 2.10570 2.08153 2.09596 2.10570 2.08154 2.09595 2.10570 2.08155 2.09594 2.10570 2.08154 2.09595 2.09776 2.09027 2.09516 2.09776 2.09026 2.09516 2.09776 2.09026 2.09516 2.09776 2.09026 2.09516 2.08693 2.09812 2.09813 2.08693 2.09813 2.09813 -1.57067 1.57090 1.57091 -1.57070 3.14159 -0.00028 0.00001 3.14132 -3.14157 -0.00026 0.00001 3.14132 3.14156 0.00025 -0.00001 -3.14133 -3.14158 0.00029 -0.00001 -3.14133 -0.00002 3.14130 -3.14133 -0.00001 0.00001 -3.14130 3.14133 0.00001 -0.00002 3.14130 -3.14133 -0.00001 0.00002 -3.14130 3.14133 0.00001 0.00001 -3.14158 -3.14131 0.00028 0.00000 3.14158 3.14131 -0.00028 0.00001 -3.14158 -3.14131 0.00029 -0.00001 3.14158 3.14131 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000086 0.003870 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.714664e-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 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 2 3 5 4 6 7 13 8 14 9 15 10 16 11 17 12 18 11 19 12 20 21 22 1.5023 1.4196 1.4195 1.4195 1.4195 1.414 1.0961 1.414 1.0961 1.414 1.0961 1.414 1.0961 1.4143 1.096 1.4143 1.096 1.4143 1.096 1.4143 1.096 1.0959 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 11 4 4 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 5 4 6 6 7 13 13 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 120.6338 120.6417 118.7245 120.6356 120.64 118.7244 120.6712 119.3701 119.9586 120.6719 119.3714 119.9567 120.6714 119.3724 119.9562 120.671 119.3707 119.9582 120.1785 119.7741 120.0473 120.1777 119.7742 120.0482 120.1789 119.7733 120.0478 120.1791 119.773 120.048 119.5754 120.212 120.2126 119.5759 120.2114 120.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D49 D50 D51 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 13 13 2 2 14 14 1 1 15 15 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 4 6 4 6 7 13 7 13 9 15 9 15 8 14 8 14 10 16 10 16 11 17 11 17 12 18 12 18 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 -89.9956 90.0035 90.0045 -89.9964 180.0019 -0.0147 0.0018 179.9852 -179.9983 -0.0157 0.0018 179.9844 179.9971 0.015 -0.0021 -179.9841 -180.0009 0.0151 -0.0018 -179.9858 -0.0035 179.9816 -179.9868 -0.0017 0.0043 -179.9814 179.9862 0.0005 -0.0036 179.9817 -179.9862 -0.0009 0.0034 -179.9814 179.9873 0.0025 0.0016 -179.9983 -179.9834 0.0166 -0.0026 179.9981 179.983 -0.0163 0.0019 -179.9982 -179.9833 0.0166 -0.0012 179.9981 179.9836 -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|-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 0 0 144.1284 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17429 0.81380 0.75743 0.40527 0.93060 0.87482 0.83458 -0.14317 -0.02380 0.07989 1.17429 0.81380 0.75743 0.40526 0.93061 0.83459 0.87482 -0.14317 0.07989 -0.02379 1.17436 0.81398 0.75353 0.52858 0.92922 0.87356 0.82909 0.07237 0.20509 0.22089 1.17436 0.81398 0.75352 0.52861 0.92920 0.82909 0.87358 0.07241 0.22085 0.20508 1.17436 0.81398 0.75351 0.52867 0.92918 0.87360 0.82910 0.07240 0.20519 0.22090 1.17436 0.81398 0.75351 0.52865 0.92920 0.82910 0.87356 0.07235 0.22094 0.20519 1.17438 0.81412 0.75659 0.50337 0.92946 0.87144 0.82338 0.01359 0.14946 0.18780 1.17438 0.81412 0.75660 0.50338 0.92944 0.82341 0.87143 0.01369 0.18783 0.14953 1.17438 0.81412 0.75659 0.50335 0.92944 0.87144 0.82340 0.01367 0.14942 0.18779 1.17438 0.81412 0.75658 0.50330 0.92947 0.82342 0.87148 0.01365 0.18774 0.14936 1.17438 0.81414 0.75526 0.51817 0.94529 0.86092 0.81982 0.14595 0.07092 0.14227 1.17438 0.81414 0.75526 0.51814 0.94527 0.81985 0.86095 0.14592 0.14221 0.07087 0.51904 0.22953 0.51902 0.22959 0.51902 0.22960 0.51903 0.22958 0.52078 0.24735 0.52084 0.24719 0.52080 0.24729 0.52074 0.24740 0.52072 0.24630 0.52068 0.24639 -0.0001 0.0003 -0.0002 0.0003 -60.8309 -68.1893 -68.1909 0.0007 0.0004 0.0001 4.9062 -2.4523 -2.4539 0.0007 0.0004 0.0001 -0.0094 -0.0005 -0.0023 -5.0620 0.0057 -0.0059 5.0633 0.0005 0.0015 18.8214 -2179.4659 -334.0456 -334.0548 0.0093 0.0105 0.0051 -9.2957 0.0022 9.2992 -463.9352 -463.9415 -89.9732 0.0045 0.0072 -0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,7,9,8,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502317 0.000000 1.419554 2.538787 0.000000 2.538793 1.419536 3.417629 0.000000 1.419513 2.538851 2.442752 3.417775 0.000000 2.538846 1.419531 3.417748 2.442751 3.417772 0.000000 2.462154 3.839393 1.413960 4.692695 2.823193 4.692789 0.000000 3.839410 2.462156 4.692672 1.413971 4.692855 2.823202 6.030006 0.000000 2.462136 3.839446 2.823185 4.692794 1.413979 4.692839 2.444410 6.030147 0.000000 3.839437 2.462141 4.692774 2.823181 4.692826 1.413972 6.030091 2.444413 6.030160 0.000000 2.849067 4.351384 2.451567 5.219663 2.451572 5.219737 1.414325 6.602838 1.414307 6.602892 0.000000 4.351381 2.849065 5.219632 2.451565 5.219760 2.451567 6.602801 1.414323 6.602917 1.414306 7.200449 0.000000 2.177778 2.743460 1.096070 3.459621 3.436014 3.459598 2.179108 4.556339 3.919255 4.556353 3.443805 5.020281 0.000000 2.743502 2.177778 3.459490 1.096073 3.459840 3.436028 4.556300 2.179100 4.556540 3.919253 5.020367 3.443794 3.585694 0.000000 2.177766 2.743622 3.436037 3.459756 1.096072 3.459876 3.919264 4.556597 2.179101 4.556643 3.443790 5.020578 4.341375 3.586034 0.000000 2.743577 2.177764 3.459866 3.436021 3.459647 1.096071 4.556597 3.919272 4.556477 2.179115 5.020494 3.443798 3.585949 4.341373 3.585927 0.000000 3.451627 4.714431 2.177054 5.503940 3.919169 5.503923 1.095988 6.794863 3.439281 6.794871 2.180323 7.360672 2.505558 5.332548 5.015241 5.332713 0.000000 4.714445 3.451621 5.503784 2.177061 5.504123 3.919174 6.794769 1.095984 6.795034 3.439285 7.360717 2.180327 5.332413 2.505537 5.332886 5.015244 7.521237 0.000000 3.451598 4.714499 3.919161 5.503958 2.177061 5.504110 3.439286 6.794975 1.095988 6.795069 2.180311 7.360844 5.015231 5.332680 2.505524 5.332746 4.347668 7.521493 0.000000 4.714486 3.451605 5.504062 3.919157 5.503957 2.177052 6.795003 3.439290 6.794956 1.095989 7.360804 2.180313 5.332661 5.015230 5.332732 2.505544 7.521411 4.347674 7.521483 0.000000 3.944983 5.447299 3.445327 6.290381 3.445338 6.290458 2.182029 7.682491 2.182019 7.682550 1.095915 8.296364 4.349805 6.027202 4.349790 6.027334 2.514570 8.413972 2.514568 8.414068 0.000000 5.447299 3.944982 6.290349 3.445326 6.290486 3.445334 7.682453 2.182023 7.682581 2.182021 8.296366 1.095917 6.027111 4.349790 6.027426 4.349804 8.413923 2.514571 8.414118 2.514574 9.392281 0.000000 2.7867396 0.4976376 0.4976313 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4050 LenP2D= 14357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -462.445441067423 -462.521307423734 -0.075866356311 -462.625893532036 -0.104586108303 -462.626021300414 -0.000127768377 -462.626347498263 -0.000326197850 -462.626402001270 -0.000054503006 -462.626456291506 -0.000054290237 -462.626456389786 -0.000000098279 -462.626456450201 -0.000000060415 -462.626456500334 -0.000000050133 -462.626456509417 -0.000000009083 -462.626456509882 -0.000000000465 -462.626456509886 -0.000000000004 -462.626456509891 -0.000000000005 -462.626456510 14 4.608690813937e+02 -2.278171789929e+03 7.525182283648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194839. IVT= 79914 IEndB= 79914 NGot= 2818572288 MDV= 2769778990 LenX= 2769778990 LenY= 2769758949 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51529622e-05 1.01274940e-04 -6.82452525e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007133846 -0.000155576 0.000014258 0.007159833 0.000041028 -0.000088722 -0.003030580 -0.010082211 0.007750168 0.003129615 0.007855481 0.010219278 -0.003050728 0.010192515 -0.007814440 0.002904124 -0.007775070 -0.010098818 -0.006170115 -0.007344787 0.005654233 0.006034862 0.005543323 0.007218721 -0.006080568 0.007313054 -0.005623339 0.006102111 -0.005767509 -0.007479518 -0.013750670 -0.000024999 0.000019499 0.013935286 0.000133579 0.000151303 0.005355841 -0.002647877 0.002036754 -0.005349643 0.002014303 0.002620346 0.005345059 0.002624010 -0.002022784 -0.005342360 -0.002024709 -0.002644145 -0.003397960 -0.004634731 0.003555050 0.003441828 0.003603831 0.004707861 -0.003403060 0.004666691 -0.003578755 0.003364764 -0.003526769 -0.004596735 -0.006939762 -0.000002530 0.000000550 0.006875969 -0.000001046 -0.000000766 0.013935286 0.005650100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.634569610768 -462.634581417542 -0.000011806774 -462.634580314602 0.000001102940 -462.634583784236 -0.000003469634 -462.634584273352 -0.000000489116 -462.634584290595 -0.000000017242 -462.634584291025 -0.000000000430 -462.634584291034 -0.000000000010 -462.634584291038 -0.000000000004 -462.634584291 9 4.600678113874e+02 -2.255262944697e+03 7.415365026404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194839. IVT= 79914 IEndB= 79914 NGot= 2818572288 MDV= 2769778990 LenX= 2769778990 LenY= 2769758949 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= 9870 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 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 -9.915922 -9.915794 -9.906756 -9.906738 -9.906659 -9.906659 -9.906187 -9.906186 -9.905195 -9.905195 -9.905189 -9.905174 -0.786107 -0.766409 -0.701916 -0.673093 -0.673092 -0.651138 -0.560429 -0.543838 -0.543836 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22.421599 22.533357 22.551777 22.551779 22.600105 22.642762 22.667548 22.667550 22.675603 22.774064 22.782042 15.955209 15.953836 15.955473 15.957426 15.955488 15.955488 15.956403 15.956436 15.954612 15.954611 15.954751 15.956460 1.484374 1.492115 1.582011 1.607107 1.607109 1.663035 1.526559 1.451478 1.451487 1.442776 0.978195 1.088209 1.393140 1.341395 1.341397 1.278399 1.185954 1.185954 1.275974 1.355704 1.006695 1.006694 1.320132 1.320137 1.511572 1.111697 1.147076 1.205666 1.205670 1.298715 1.451117 1.451124 1.455730 1.137890 1.673203 1.673190 1.121007 1.101190 1.137125 1.081082 1.119867 1.119864 1.290656 1.290656 1.327713 1.837289 1.076075 0.833327 0.833364 0.932636 1.283403 1.105054 1.105052 1.300620 1.300632 1.680200 1.212056 1.212063 1.342583 1.298712 1.348295 2.022824 2.062157 2.062093 1.493041 1.757956 1.794289 1.508692 1.508530 1.476822 1.476854 1.614193 1.694085 2.227598 2.227456 2.442240 2.262736 2.173881 1.539220 1.551042 1.551064 2.024719 2.024685 1.929955 3.219860 2.821026 2.091781 2.091673 1.880980 1.953231 1.953323 2.981424 2.779195 2.779205 2.371998 2.707768 2.925386 2.980994 2.980992 2.959851 3.036109 2.878946 2.920985 3.066885 3.066879 2.704726 2.637550 2.532052 2.532062 2.926421 2.701641 2.658802 2.657925 2.657947 2.955184 2.869534 57.410210 57.404958 57.409719 57.406671 57.406671 57.404015 57.399915 57.394894 57.394895 57.389548 57.376794 57.385861 4.600678113874D+02 PT343S 2017-04-14T09:19:50.000+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 21 22 C C C C C C C C C C C C H H H H H H H H H H 0.296287 0.296278 -0.400668 -0.400668 -0.400882 -0.400853 -0.223585 -0.223799 -0.223595 -0.223503 -0.247125 -0.246989 0.251426 0.251385 0.251384 0.251392 0.231871 0.231970 0.231909 0.231853 0.232989 0.232926 0.00000 -9.90666 -9.90619 -9.90619 -9.90520 -9.90520 -9.90519 -9.90517 -0.78611 -0.76641 -0.70192 -0.67309 -0.67309 -0.65114 -0.56043 -0.54384 -0.54384 -0.51835 -0.47344 -0.44824 -0.41351 -0.40206 -0.40206 -0.39454 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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 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 -9.91592 -9.91579 -9.90676 -9.90674 -9.90666 -9.90666 -9.90619 -9.90619 -9.90520 -9.90520 -9.90519 -9.90517 -0.78611 -0.76641 -0.70192 -0.67309 -0.67309 -0.65114 -0.56043 -0.54384 -0.54384 -0.51835 -0.47344 -0.44824 -0.41351 -0.40206 -0.40206 -0.39454 -0.37185 -0.37185 -0.37079 -0.32378 -0.32216 -0.32216 -0.29999 -0.29999 -0.28962 -0.22822 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-0.00022 0.00021 0.00037 -2.08742 -2.08968 -2.44932 0.00247 0.00800 0.89132 0.00027 0.00047 0.40254 -0.00016 -0.00003 -0.13697 0.71809 -0.60258 -0.00170 0.00064 0.72075 0.19864 -0.28542 0.86542 0.00033 0.00003 1.14976 -1.78938 0.00023 0.00030 0.45379 2.99246 2.28291 -0.00034 -0.00048 -1.67463 -1.54026 -0.07917 -0.09052 -0.07614 0.00000 -0.00001 0.08988 0.00528 -0.00006 -0.00008 0.08909 -0.01001 -0.03618 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17438 0.81390 0.75327 0.45685 0.90433 0.86317 0.82453 -0.13211 -0.01581 0.08659 1.17438 0.81390 0.75327 0.45685 0.90433 0.82452 0.86318 -0.13211 0.08661 -0.01583 1.17441 0.81402 0.75352 0.54867 0.91898 0.86496 0.82067 0.06327 0.20234 0.22186 1.17441 0.81402 0.75352 0.54867 0.91898 0.82066 0.86498 0.06327 0.22187 0.20234 1.17441 0.81402 0.75352 0.54867 0.91897 0.86498 0.82068 0.06325 0.20237 0.22188 1.17441 0.81402 0.75352 0.54867 0.91897 0.82067 0.86498 0.06325 0.22188 0.20236 1.17442 0.81416 0.75623 0.51697 0.91795 0.86512 0.81839 0.01580 0.14875 0.18952 1.17442 0.81416 0.75623 0.51697 0.91795 0.81837 0.86513 0.01582 0.18954 0.14873 1.17442 0.81416 0.75623 0.51696 0.91795 0.86512 0.81839 0.01584 0.14872 0.18951 1.17442 0.81416 0.75623 0.51696 0.91795 0.81838 0.86513 0.01584 0.18952 0.14872 1.17442 0.81418 0.75519 0.53388 0.93765 0.85204 0.81194 0.14161 0.07402 0.14566 1.17442 0.81418 0.75519 0.53388 0.93765 0.81193 0.85205 0.14161 0.14568 0.07400 0.51502 0.24043 0.51502 0.24043 0.51502 0.24043 0.51502 0.24043 0.51601 0.25776 0.51601 0.25775 0.51601 0.25776 0.51601 0.25776 0.51594 0.25584 0.51594 0.25584 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H H H 0.270897 0.270897 -0.382719 -0.382728 -0.382762 -0.382750 -0.217310 -0.217316 -0.217302 -0.217302 -0.240590 -0.240585 0.244550 0.244548 0.244550 0.244550 0.226234 0.226237 0.226234 0.226233 0.228217 0.228215 0.00000 -2.66925447e-06 -1.05000003e-05 2.70698851e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0001 0.0001 -60.0870 -68.5886 -68.5874 0.0002 0.0002 -0.0002 5.6673 -2.8343 -2.8330 0.0002 0.0002 -0.0002 -0.0029 -0.0035 0.0017 -5.4117 -0.0007 -0.0006 5.4099 -0.0003 0.0031 20.0909 -2275.4170 -341.7878 -341.8178 -0.0560 0.0010 -0.0733 -9.6717 -0.0021 9.6758 -487.7606 -487.7570 -91.7049 0.0003 0.0003 -0.0253 0 -462.6345843 4.674E-9 1.572E-4 4.2135007,-2.1072094,-2.1062912,0.0001804,0.0001606,-0.0001129 C01 [X(C12H10)] -0.0000027 -0.0000105 0.0000271 @ -0.000151790 -0.000024372 0.000012550 0.000152918 0.000009877 0.000001213 -0.000338123 -0.000243301 0.000191789 0.000349003 0.000199019 0.000257164 -0.000352751 0.000262221 -0.000205174 0.000342810 -0.000197628 -0.000251663 0.000068609 0.000246464 -0.000182099 -0.000078090 -0.000185571 -0.000252594 0.000079717 -0.000242045 0.000178667 -0.000078876 0.000176406 0.000237691 0.000051038 -0.000005470 0.000004179 -0.000046189 0.000006214 0.000009645 0.000208810 0.000137496 -0.000096065 -0.000210212 -0.000096910 -0.000140278 0.000211091 -0.000139562 0.000096589 -0.000208852 0.000096171 0.000137358 -0.000004699 0.000005000 0.000007438 0.000006171 0.000008409 -0.000003575 -0.000005042 -0.000004768 -0.000007387 0.000005524 -0.000007211 0.000005641 0.000020801 0.000000110 -0.000000124 -0.000021869 -0.000000550 -0.000000966 144.1284 AuxInfo=1/0/N:11,12,7,9,8,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000007095 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2374.inp" -scrdir="/scratch/" chk=000007095-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 000007095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000356 0.000147 0.002725 0.000787 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.009042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.0240450656 140 328 140 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 0 144.1284 AuxInfo=1/0/N:11,12,7,9,8,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502317 0.000000 1.419555 2.538788 0.000000 2.538793 1.419536 3.417629 0.000000 1.419513 2.538851 2.442753 3.417775 0.000000 2.538846 1.419531 3.417748 2.442751 3.417772 0.000000 2.462153 3.839393 1.413959 4.692694 2.823193 4.692789 0.000000 3.839409 2.462155 4.692672 1.413971 4.692855 2.823201 6.030005 0.000000 2.462135 3.839446 2.823185 4.692793 1.413978 4.692838 2.444409 6.030146 0.000000 3.839437 2.462142 4.692775 2.823181 4.692826 1.413972 6.030091 2.444413 6.030160 0.000000 2.849067 4.351384 2.451567 5.219662 2.451572 5.219737 1.414326 6.602838 1.414307 6.602893 0.000000 4.351382 2.849065 5.219633 2.451566 5.219760 2.451568 6.602801 1.414323 6.602917 1.414306 7.200449 0.000000 2.177778 2.743461 1.096070 3.459621 3.436015 3.459598 2.179108 4.556338 3.919254 4.556353 3.443805 5.020282 0.000000 2.743502 2.177778 3.459490 1.096073 3.459840 3.436028 4.556299 2.179100 4.556539 3.919254 5.020367 3.443794 3.585694 0.000000 2.177766 2.743622 3.436039 3.459756 1.096073 3.459876 3.919265 4.556597 2.179101 4.556643 3.443791 5.020578 4.341376 3.586035 0.000000 2.743577 2.177764 3.459866 3.436021 3.459647 1.096070 4.556596 3.919271 4.556476 2.179115 5.020493 3.443798 3.585949 4.341373 3.585926 0.000000 3.451627 4.714432 2.177054 5.503940 3.919170 5.503924 1.095989 6.794863 3.439281 6.794872 2.180323 7.360673 2.505558 5.332548 5.015242 5.332713 0.000000 4.714445 3.451621 5.503784 2.177061 5.504124 3.919174 6.794768 1.095985 6.795033 3.439285 7.360717 2.180327 5.332413 2.505537 5.332886 5.015245 7.521237 0.000000 3.451598 4.714499 3.919161 5.503958 2.177062 5.504110 3.439287 6.794975 1.095989 6.795069 2.180311 7.360845 5.015231 5.332680 2.505525 5.332745 4.347669 7.521493 0.000000 4.714485 3.451605 5.504061 3.919157 5.503957 2.177052 6.795002 3.439290 6.794956 1.095988 7.360803 2.180313 5.332660 5.015230 5.332731 2.505544 7.521411 4.347674 7.521483 0.000000 3.944982 5.447299 3.445327 6.290381 3.445337 6.290457 2.182029 7.682491 2.182019 7.682551 1.095915 8.296364 4.349804 6.027201 4.349790 6.027333 2.514570 8.413972 2.514569 8.414068 0.000000 5.447299 3.944982 6.290350 3.445327 6.290487 3.445335 7.682452 2.182023 7.682580 2.182021 8.296366 1.095917 6.027111 4.349790 6.027426 4.349805 8.413923 2.514571 8.414119 2.514575 9.392281 0.000000 C12H10 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 0 0 144.1284 AuxInfo=1/0/N:11,12,7,9,8,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7867397 0.4976377 0.4976313 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= 4278 NPrTT= 22018 LenC2= 4050 LenP2D= 14357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -462.473151196207 -462.539998679867 -0.066847483660 -462.630624937615 -0.090626257748 -462.626670266136 0.003954671479 -462.634502228004 -0.007831961868 -462.634744665488 -0.000242437484 -462.634756626573 -0.000011961085 -462.634618565351 0.000138061222 -462.634618667119 -0.000000101768 -462.634618782686 -0.000000115567 -462.634618818662 -0.000000035976 -462.634618826426 -0.000000007765 -462.634618826809 -0.000000000382 -462.634618826848 -0.000000000040 -462.634618826847 0.000000000001 -462.634618827 15 4.600674579701e+02 -2.255262453131e+03 7.415363312686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.88D-15 1.45D-09 XBig12= 3.21D+02 9.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.45D-09 XBig12= 4.39D+01 1.35D+00. 66 vectors produced by pass 2 Test12= 5.88D-15 1.45D-09 XBig12= 2.17D-01 9.13D-02. 66 vectors produced by pass 3 Test12= 5.88D-15 1.45D-09 XBig12= 4.86D-05 1.15D-03. 47 vectors produced by pass 4 Test12= 5.88D-15 1.45D-09 XBig12= 3.90D-08 3.74D-05. 7 vectors produced by pass 5 Test12= 5.88D-15 1.45D-09 XBig12= 5.51D-12 3.12D-07. 1 vectors produced by pass 6 Test12= 5.88D-15 1.45D-09 XBig12= 1.00D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.960 -0.001 92.524 0.001 0.000 92.518 309.208 -0.002 182.088 0.003 0.000 182.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.400S 2017-04-14T09:21:07.000+02:00 -9.91593 -9.91580 -9.90676 -9.90674 -9.90666 -9.90666 -9.90619 -9.90619 -9.90520 -9.90520 -9.90519 -9.90518 -0.78611 -0.76642 -0.70192 -0.67309 -0.67309 -0.65114 -0.56043 -0.54384 -0.54384 -0.51835 -0.47346 -0.44825 -0.41351 -0.40206 -0.40206 -0.39454 -0.37185 -0.37185 -0.37079 -0.32378 -0.32217 -0.32217 -0.29999 -0.29999 -0.28963 -0.22821 -0.22325 -0.22200 -0.22199 -0.04582 -0.03710 -0.03710 -0.02851 0.09153 0.09626 0.09626 0.10714 0.13034 0.13053 0.13973 0.14143 0.14143 0.15543 0.15544 0.16392 0.20479 0.20875 0.21337 0.21338 0.21356 0.25492 0.25712 0.25712 0.28259 0.28259 0.29721 0.30575 0.30575 0.31104 0.33663 0.34387 0.35546 0.35786 0.35787 0.37147 0.37257 0.39026 0.39087 0.39087 0.40058 0.40058 0.40611 0.41930 0.44686 0.44687 0.44697 0.46661 0.46714 0.46776 0.49313 0.49313 0.55683 0.55684 0.59198 0.61486 0.61826 0.61941 0.61941 0.62351 0.66537 0.66538 0.67589 0.73713 0.73713 0.81630 0.84411 0.91031 0.91580 0.91580 0.91668 0.95197 0.97849 1.02503 1.03235 1.03236 1.09034 1.11729 1.15693 1.15694 1.19490 1.23498 1.24813 1.31011 1.31013 1.48455 1.50697 22.26310 22.42159 22.53335 22.55177 22.55178 22.60010 22.64276 22.66755 22.66755 22.67560 22.77406 22.78204 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 21 22 C C C C C C C C C C C C H H H H H H H H H H 0.270837 0.270837 -0.382662 -0.382672 -0.382705 -0.382694 -0.217343 -0.217349 -0.217334 -0.217336 -0.240570 -0.240565 0.244539 0.244537 0.244539 0.244539 0.226252 0.226255 0.226251 0.226251 0.228197 0.228195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.270837 0.270837 -0.138123 -0.138135 -0.138166 -0.138154 0.008909 0.008906 0.008917 0.008915 -0.012373 -0.012370 0.00000 2.75382692e-06 2.73877167e-05 -7.34099885e-06 1.75960389e+02 -6.29495430e-04 9.25237192e+01 1.14237191e-03 9.06787970e-06 9.25179327e+01 -59.7268 -0.0006 0.0004 0.0009 9.7236 9.7264 18.7382 90.1678 90.1701 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 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