Gaussian 09 GINC-KIMIK2063 CBGUSER 000238860 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30488.inp" -scrdir="/scratch/" chk=000238860.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 6 20 21 13 4 5 8 7 9 6 13 10 10 14 11 15 12 16 17 12 18 19 1.3844 1.0025 1.0056 1.1589 1.4197 1.4381 1.43 1.434 1.427 1.4055 1.4201 1.4423 1.3653 1.0927 1.3744 1.0905 1.3743 1.0896 1.0877 1.4226 1.0905 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 4 4 5 3 3 7 3 3 6 1 1 5 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 1 1 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 20 21 21 5 8 8 7 9 9 6 13 13 5 10 10 10 14 14 11 15 15 12 16 16 7 17 17 12 18 18 11 19 19 121.2784 121.7111 117.0105 119.284 118.7234 121.9926 119.4064 119.552 121.0416 119.9558 119.5838 120.4603 121.7547 118.3286 119.9167 121.3827 118.2527 120.3645 120.4821 119.155 120.3629 120.5755 118.7436 120.6809 120.0543 119.004 120.9418 120.7322 120.4975 118.7702 119.9348 121.0262 119.0389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 2 2 13 13 5 5 15 15 -1 -2 180.6116 estimate D2E/DX2|estimate D2E/DX2 179.9952 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 20 20 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 13 13 1 1 5 5 4 4 14 14 3 3 15 15 4 4 16 16 8 8 18 18 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 5 10 7 9 7 9 6 13 6 13 11 15 11 15 10 14 10 14 12 16 12 16 1 10 1 10 7 17 7 17 6 17 6 17 12 18 12 18 11 19 11 19 9 19 9 19 -179.9948 0.0062 -0.0053 179.9958 -0.0001 180.0 179.9999 -0.0001 -0.0005 179.9995 179.9996 -0.0004 0.0001 179.9999 -180.0 -0.0001 0.0003 -179.9998 -179.9998 0.0001 0.0001 -179.9999 -179.9998 0.0002 -179.9982 0.0008 0.0019 -179.9991 179.9984 -0.0015 -0.0006 179.9995 0.0 179.9999 -179.9999 0.0 -0.0001 180.0 -179.9999 0.0001 -0.0001 179.9999 179.9999 -0.0001 0.0001 -179.9999 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4232 LenP2D= 15153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.80D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01663 0.01683 0.01730 0.01756 0.01788 0.01835 0.01898 0.01898 0.01947 0.01958 0.02011 0.02043 0.02074 0.02104 0.02162 0.02215 0.02261 0.06694 0.08818 0.11908 0.15671 0.16000 0.16000 0.16001 0.16002 0.16011 0.16044 0.21445 0.22010 0.22394 0.23044 0.24437 0.24774 0.25061 0.25222 0.34497 0.34757 0.34784 0.34878 0.35060 0.35098 0.35349 0.37564 0.38340 0.39051 0.39654 0.40618 0.41848 0.42533 0.43599 0.46797 0.47412 0.48190 0.48236 0.49916 0.51717 1.02750 RFO step: Lambda=-1.96661781D-08. 1 2 0.00007429 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61552 1.91974 1.92517 2.26744 2.73148 2.73294 2.70561 2.71532 2.70358 2.69178 2.70272 2.72126 2.62406 2.07199 2.64404 2.07085 2.64190 2.07230 2.07160 2.70039 2.07034 2.06925 2.10645 2.10777 2.06897 2.07668 2.07092 2.13558 2.07273 2.08603 2.12443 2.11139 2.11037 2.06143 2.12000 2.08923 2.07396 2.12399 2.07105 2.08814 2.10496 2.08025 2.09797 2.10788 2.07386 2.10145 2.10763 2.07437 2.10119 2.10748 2.08927 2.08643 2.08910 2.10201 2.09208 3.18302 3.14144 -3.14158 0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 0.00002 0.00001 0.00010 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00010 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00025 0.00015 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 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00006 0.00001 0.00003 0.00000 0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00003 0.00009 -0.00005 0.00006 0.00004 0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00006 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00007 -0.00006 -0.00002 0.00007 -0.00005 0.00032 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 2.61554 1.91978 1.92520 2.26753 2.73143 2.73299 2.70565 2.71535 2.70360 2.69175 2.70276 2.72123 2.62409 2.07199 2.64404 2.07086 2.64190 2.07231 2.07162 2.70040 2.07035 2.06927 2.10645 2.10779 2.06895 2.07667 2.07091 2.13561 2.07273 2.08603 2.12442 2.11139 2.11032 2.06147 2.12003 2.08919 2.07396 2.12399 2.07105 2.08815 2.10498 2.08020 2.09800 2.10790 2.07380 2.10148 2.10762 2.07432 2.10124 2.10748 2.08934 2.08637 2.08907 2.10208 2.09203 3.18334 3.14160 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000012 0.000488 0.000074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718334e-08 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 1 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 6 20 21 13 4 5 8 7 9 6 13 10 10 14 11 15 12 16 17 12 18 19 1.3841 1.0159 1.0188 1.1999 1.4454 1.4462 1.4317 1.4369 1.4307 1.4244 1.4302 1.44 1.3886 1.0964 1.3992 1.0958 1.398 1.0966 1.0962 1.429 1.0956 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 20 4 4 5 3 3 7 3 3 6 1 1 5 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 1 1 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 20 21 21 5 8 8 7 9 9 6 13 13 5 10 10 10 14 14 11 15 15 12 16 16 7 17 17 12 18 18 11 19 19 120.6907 120.7661 118.5431 118.9849 118.6552 122.3598 118.7586 119.5206 121.7208 120.9736 120.9152 118.1112 121.467 119.7039 118.8291 121.6956 118.6626 119.6417 120.6054 119.1898 120.2048 120.7726 118.8233 120.404 120.7581 118.8528 120.3891 120.7497 119.7065 119.5438 119.6964 120.4363 119.8673 -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 A34 2 13 5 15 -1 182.3735 -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 20 20 21 21 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 13 13 1 1 5 5 4 4 14 14 3 3 15 15 4 4 16 16 8 8 18 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 5 10 7 9 7 9 6 13 6 13 11 15 11 15 10 14 10 14 12 16 12 16 1 10 1 10 7 17 7 17 6 17 6 17 12 18 12 18 11 19 11 19 9 19 9 -179.9994 0.0006 0.0 -180.0 0.0 180.0 -180.0001 -0.0001 0.0 180.0002 180.0002 0.0003 0.0001 180.0002 -180.0 0.0001 0.0 180.0001 -180.0 0.0001 0.0001 -179.9999 180.0001 0.0001 -180.0001 -0.0001 -0.0002 -180.0002 180.0001 0.0 0.0001 -180.0 0.0 180.0 -180.0002 -0.0001 0.0 180.0 -180.0001 -0.0001 0.0 -180.0001 180.0 -0.0001 0.0 180.0001 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588544 0.000000 3.742577 3.523183 0.000000 4.218169 4.873232 1.419710 0.000000 2.437226 2.579035 1.438139 2.466012 0.000000 1.384399 3.503144 2.462174 2.834464 1.405505 0.000000 3.675128 5.406235 2.463943 1.433966 2.827245 2.432390 0.000000 4.944712 3.627275 1.429995 2.451896 2.508439 3.781998 3.764050 0.000000 5.645151 5.965087 2.459774 1.427036 3.771025 4.261497 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-0.35657 0.74745 0.29514 0.18478 -0.57946 -0.14948 -0.09820 0.61382 0.45937 -0.57092 -0.19971 0.78612 -0.23111 -0.03753 -0.00152 0.00634 0.00017 -0.03815 -0.00766 -0.00165 0.02466 -0.05339 -0.02836 0.03443 -0.03190 0.03788 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.15900 0.83140 0.81343 0.74952 0.95650 1.00001 1.21299 0.18363 0.22400 0.54686 1.16032 0.82969 0.94129 0.74769 0.87842 1.01850 0.85446 0.19202 0.16028 0.22831 1.17433 0.81370 0.75491 0.46873 0.91008 0.93495 0.77101 -0.10327 -0.15538 0.20839 1.17428 0.81383 0.75286 0.42841 0.92696 0.91407 0.79525 -0.12920 -0.30981 0.20947 1.17412 0.81396 0.74043 0.38770 0.91616 0.86801 0.90484 -0.14163 -0.05412 0.24694 1.17442 0.81391 0.76773 0.35376 0.83778 0.95274 0.77137 -0.02704 -0.12918 0.17795 1.17438 0.81396 0.75693 0.53865 0.94195 0.93689 0.74114 0.17451 0.13326 0.23395 1.17433 0.81398 0.75177 0.53850 0.93636 0.93146 0.77014 0.05955 0.15567 0.23909 1.17435 0.81398 0.75403 0.53622 0.91908 0.95064 0.75931 0.08109 0.19868 0.24783 1.17429 0.81409 0.74625 0.53778 0.93811 0.90706 0.80440 0.15841 0.10289 0.26204 1.17439 0.81409 0.75594 0.52214 0.93625 0.93433 0.74824 0.01741 0.09882 0.24066 1.17436 0.81414 0.75284 0.52180 0.94545 0.91775 0.76612 0.15567 -0.03990 0.24515 1.17452 0.81351 0.78065 0.31149 0.83901 0.93035 0.80560 0.25866 0.19684 0.20848 0.51700 0.24085 0.51638 0.22534 0.51944 0.23620 0.51776 0.25180 0.51823 0.24814 0.51935 0.24658 0.50069 0.18323 0.49571 0.15979 0.0377 4.5356 -0.0001 4.5358 -60.7192 -73.3811 -80.4117 -13.4792 0.0011 -0.0013 10.7848 -1.8771 -8.9077 -13.4792 0.0011 -0.0013 -20.1619 45.1737 0.0081 25.5520 38.9402 -0.0005 -3.3550 -4.1947 0.0039 0.0035 -1559.1066 -1062.7021 -87.4193 -123.0377 -0.0044 -110.4945 -0.0108 -0.0283 0.0009 -487.5176 -366.6145 -209.5994 -0.0126 -0.0103 12.8645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.538061 0.000000 3.770672 3.610562 0.000000 4.263843 4.974183 1.445435 0.000000 2.450089 2.629534 1.446208 2.491331 0.000000 1.384073 3.513925 2.498170 2.880029 1.424427 0.000000 3.712303 5.465339 2.480406 1.436883 2.837557 2.459090 0.000000 4.971125 3.747550 1.431749 2.474670 2.521496 3.819022 3.781750 0.000000 5.694511 6.083707 2.484753 1.430671 3.798599 4.310684 2.504626 2.836979 0.000000 2.442247 4.895814 2.863168 2.467680 2.465940 1.440027 1.388591 4.294437 3.777724 0.000000 6.210515 5.116147 2.459139 2.837961 3.794795 4.957139 4.274638 1.399163 2.444565 5.128155 0.000000 6.522972 6.148843 2.858727 2.459261 4.304527 5.163750 3.780392 2.458493 1.398031 4.926906 1.428986 0.000000 2.821981 1.199877 2.502477 3.809177 1.430217 2.448335 4.267294 2.947384 4.986753 3.763641 4.346259 5.206120 0.000000 4.593357 6.561510 3.469243 2.185906 3.934005 3.451457 1.096448 4.656806 2.726952 2.153226 4.907551 4.119378 5.363691 0.000000 5.108746 3.084364 2.186591 3.467432 2.753036 4.170642 4.662785 1.095847 3.932815 4.940257 2.168246 3.452475 2.603197 5.615043 0.000000 6.295598 7.082020 3.472646 2.182235 4.670950 4.936964 2.727410 3.933569 1.096616 4.111721 3.444433 2.169988 5.948918 2.489446 5.029412 0.000000 2.665874 5.695555 3.959389 3.461331 3.453866 2.190657 2.161025 5.390673 4.663746 1.096241 6.197701 5.900748 4.635943 2.485433 6.020493 4.812050 0.000000 7.127889 5.577691 3.450177 3.933519 4.680887 5.933338 5.370215 2.162687 3.432697 6.198965 1.095577 2.187743 4.994713 5.986005 2.493400 4.345362 7.276169 0.000000 7.600647 7.180500 3.953652 3.454143 5.399521 6.233355 4.670468 3.444631 2.168988 5.902312 2.190774 1.095001 6.275307 4.826208 4.349272 2.507729 6.825315 2.514509 0.000000 1.015884 4.513441 4.588799 4.849218 3.371070 2.093560 4.024703 5.870102 6.261032 2.643197 7.047728 7.222339 3.837779 4.730528 6.083071 6.726290 2.429339 8.008258 8.274810 0.000000 1.018758 2.879050 4.107963 4.876528 2.670442 2.096686 4.548292 5.106199 6.289953 3.373215 6.440879 6.955063 2.485531 5.498828 5.022983 7.000141 3.682701 7.259347 8.048615 1.748976 0.000000 1.3645397 0.7092484 0.4666810 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4220 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.90D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -532.587472966493 -532.621295152506 -0.033822186014 -532.680406881529 -0.059111729022 -532.510922109102 0.169484772427 -532.750216261950 -0.239294152848 -532.760309462776 -0.010093200826 -532.760772228000 -0.000462765225 -532.760867623288 -0.000095395288 -532.760871928036 -0.000004304748 -532.760796420403 0.000075507633 -532.760795424457 0.000000995946 -532.760796834151 -0.000001409694 -532.760796816466 0.000000017685 -532.760796879960 -0.000000063494 -532.760796883342 -0.000000003382 -532.760796883487 -0.000000000146 -532.760796883507 -0.000000000020 -532.760796883513 -0.000000000006 -532.760796884 18 5.305654534798e+02 -2.615735711739e+03 8.636933132452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48179789e-02 1.78444306e+00 -4.38148918e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006531486 -0.002260943 -0.000001553 -0.044844238 -0.076641108 -0.000004435 -0.003017528 -0.011470499 0.000000001 0.007601689 0.012279063 -0.000000038 0.007227911 -0.001110702 0.000003285 -0.012422319 0.010222258 0.000001108 0.017448295 0.001073821 0.000000396 -0.016469803 -0.001644988 -0.000000275 -0.007291477 0.012940019 -0.000000378 -0.015019865 -0.005951370 -0.000000409 0.016439254 -0.002989093 0.000000359 0.011120815 -0.011379479 0.000000461 0.037430508 0.070758329 0.000001108 0.000963518 0.002295498 -0.000000037 -0.001901588 -0.002898210 -0.000000091 0.002090502 0.004163496 -0.000000057 -0.003387669 0.004314087 0.000000048 0.001005677 -0.003466505 0.000000065 0.005006287 0.000907231 0.000000166 -0.004134871 0.012012693 -0.000000236 -0.004376584 -0.011153599 0.000000511 0.076641108 0.016431365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.767289135615 -532.767309887010 -0.000020751395 -532.767310155488 -0.000000268478 -532.767310121882 0.000000033606 -532.767310280147 -0.000000158264 -532.767310280885 -0.000000000739 -532.767310281058 -0.000000000173 -532.767310281065 -0.000000000007 -532.767310281061 0.000000000004 -532.767310281 9 5.299816018474e+02 -2.602463844647e+03 8.573999870463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -14.031002 -14.012033 -9.979734 -9.946197 -9.939270 -9.932710 -9.926146 -9.924093 -9.923421 -9.913134 -9.912525 -9.909496 -9.908361 -0.869837 -0.832252 -0.800352 -0.749035 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1.171008 1.183889 1.203789 1.261778 1.302829 1.377149 1.382093 1.428629 1.470074 22.242302 22.467086 22.553307 22.567746 22.606406 22.623058 22.670069 22.688569 22.730661 22.753495 22.789881 31.474022 31.501863 22.046491 22.048043 15.956448 15.947239 15.953445 15.953506 15.954263 15.954530 15.953364 15.954382 15.955730 15.955859 15.954181 1.836205 2.207993 1.547234 1.568060 1.633247 1.674312 1.667888 1.584424 1.533625 1.411673 1.432141 1.350548 1.457271 1.326054 1.404580 1.446690 1.359984 1.275455 0.988936 1.401377 1.411106 1.062768 1.472016 1.295571 1.597930 1.786264 1.519789 1.188756 1.235717 1.255602 1.470102 1.493781 1.523942 1.482663 1.876237 1.665738 1.321017 1.765841 1.165561 1.431146 1.225383 1.298070 1.278479 1.255803 1.995065 1.281145 1.381288 1.638486 1.467067 1.009573 1.300809 1.228743 1.113815 1.260666 1.350424 1.522489 1.331604 1.313440 1.458813 1.491753 1.931463 1.466409 1.957895 1.407969 1.517739 2.359605 1.753502 1.558945 1.400566 1.571929 2.250240 1.515715 2.181063 2.057855 1.575090 2.350151 2.170787 1.554054 2.038531 1.786304 1.679875 2.285593 2.046418 1.793653 2.169260 2.215639 1.690771 2.405021 2.619637 3.329768 1.816916 2.513426 2.530341 2.601117 2.119005 1.927828 2.401296 2.630475 2.748978 3.912633 2.899295 2.962083 2.978908 3.030350 2.904160 3.047686 2.987394 3.152748 2.837029 2.716750 2.804887 2.704106 3.050671 2.581142 2.980496 2.953367 3.653027 3.017438 3.309105 3.072483 57.414301 57.407529 57.405166 57.400513 57.413912 57.408135 57.402228 57.404291 57.396465 57.389861 57.377388 80.071330 80.058528 5.299816018474D+02 PT784S 2018-01-11T01:23:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C H H H H H H H H -0.677334 -0.010978 0.222542 0.423887 0.143583 0.306554 -0.445618 -0.370840 -0.435215 -0.445323 -0.242275 -0.253384 -0.319112 0.242155 0.258276 0.244352 0.230440 0.233634 0.234070 0.316087 0.344498 0.00000 -9.93271 -9.92615 -9.92409 -9.92342 -9.91313 -9.91253 -9.90950 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1.47007 22.24230 22.46709 22.55331 22.56775 22.60641 22.62306 22.67007 22.68857 22.73066 22.75349 22.78988 31.47402 31.50186 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 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 -14.03100 -14.01203 -9.97973 -9.94620 -9.93927 -9.93271 -9.92615 -9.92409 -9.92342 -9.91313 -9.91253 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.15903 0.83139 0.81265 0.75939 0.95272 0.99466 1.20940 0.18250 0.23092 0.54238 1.16042 0.82965 0.94804 0.77170 0.87670 0.98082 0.85155 0.20450 0.17303 0.24533 1.17436 0.81373 0.75391 0.48691 0.90312 0.92796 0.76789 -0.11652 -0.16362 0.20873 1.17431 0.81385 0.75220 0.44352 0.92218 0.90658 0.79152 -0.13741 -0.30759 0.21240 1.17416 0.81398 0.73947 0.41245 0.90950 0.85831 0.90109 -0.14603 -0.05987 0.25311 1.17443 0.81393 0.76767 0.35531 0.83830 0.94774 0.76825 -0.03393 -0.11628 0.18033 1.17441 0.81398 0.75639 0.55358 0.93198 0.93455 0.73765 0.18016 0.12926 0.23784 1.17435 0.81401 0.75076 0.55711 0.92664 0.92791 0.76678 0.06246 0.15116 0.24323 1.17438 0.81400 0.75305 0.55563 0.91362 0.94259 0.75529 0.07656 0.19782 0.25128 1.17432 0.81412 0.74557 0.54598 0.92818 0.90428 0.80201 0.15518 0.09770 0.26630 1.17442 0.81412 0.75605 0.53228 0.92564 0.93081 0.74362 0.02166 0.09543 0.24459 1.17440 0.81417 0.75279 0.53239 0.93950 0.90882 0.76193 0.15051 -0.03315 0.24925 1.17459 0.81357 0.78326 0.35260 0.83126 0.90810 0.79153 0.25026 0.19028 0.21672 0.51506 0.24499 0.51381 0.23061 0.51610 0.24201 0.51420 0.26025 0.51567 0.25363 0.51582 0.25380 0.49389 0.18856 0.48800 0.16342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C H H H H H H H H -0.675043 -0.041731 0.243513 0.428443 0.143828 0.304245 -0.449793 -0.374405 -0.434213 -0.433646 -0.238607 -0.250603 -0.312177 0.239951 0.255575 0.241889 0.225548 0.230697 0.230385 0.317555 0.348589 0.00000 8.32380963e-02 1.79211761e+00 5.51324901e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2116 4.5551 0.0001 4.5600 -61.2449 -73.1024 -80.9701 -13.9380 0.0001 -0.0013 10.5275 -1.3299 -9.1976 -13.9380 0.0001 -0.0013 -14.9672 43.8545 0.0087 26.7743 41.7938 0.0031 -2.9952 -4.0781 0.0047 0.0032 -1621.0880 -1059.8011 -88.6592 -138.8007 -0.0200 -116.5990 -0.0122 -0.0318 0.0003 -501.0746 -379.3028 -211.7504 -0.0116 -0.0137 11.0308 0 -532.7673103 6.256E-9 1.876E-5 7.8269659,-0.9887757,-6.8381903,-10.3625495,0.00004,-0.0009417 C01 [X(C11H8N2)] 0.0832381 1.7921176 0.0000551 @ 0.000012842 -0.000005822 0.000000095 -0.000059060 -0.000077055 0.000006606 0.000003977 0.000013479 0.000000331 -0.000007739 -0.000011866 -0.000000147 -0.000022885 0.000037204 0.000005590 0.000019482 0.000001768 0.000000493 0.000012439 0.000003263 -0.000000037 0.000023262 -0.000005553 0.000000120 0.000002950 -0.000009895 -0.000000094 -0.000023705 -0.000012456 -0.000000491 -0.000008063 -0.000001766 -0.000000013 0.000004811 0.000009026 -0.000000032 0.000068914 0.000045463 -0.000012605 -0.000002709 0.000001571 0.000000195 -0.000002811 0.000002324 0.000000097 -0.000005022 0.000008780 -0.000000055 -0.000011799 0.000000965 -0.000000030 0.000012410 0.000003516 -0.000000031 0.000007226 -0.000002270 0.000000074 -0.000013930 0.000011502 0.000000030 -0.000010591 -0.000012180 -0.000000095 160.1311 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000238860 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27183.inp" -scrdir="/scratch/" chk=000238860-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000082 0.000027 0.000727 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.920613e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.3149351594 146 344 146 44 44 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 21 21 21 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 0 160.1311 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.538062 0.000000 3.770672 3.610561 0.000000 4.263843 4.974183 1.445435 0.000000 2.450089 2.629534 1.446208 2.491331 0.000000 1.384074 3.513925 2.498170 2.880029 1.424427 0.000000 3.712302 5.465338 2.480406 1.436883 2.837557 2.459089 0.000000 4.971125 3.747549 1.431749 2.474671 2.521496 3.819022 3.781750 0.000000 5.694511 6.083707 2.484754 1.430670 3.798600 4.310684 2.504626 2.836980 0.000000 2.442247 4.895814 2.863168 2.467681 2.465940 1.440026 1.388591 4.294437 3.777724 0.000000 6.210515 5.116146 2.459139 2.837961 3.794794 4.957139 4.274638 1.399163 2.444566 5.128155 0.000000 6.522972 6.148843 2.858728 2.459261 4.304528 5.163750 3.780393 2.458494 1.398032 4.926907 1.428987 0.000000 2.821981 1.199876 2.502477 3.809177 1.430217 2.448336 4.267294 2.947384 4.986754 3.763641 4.346259 5.206121 0.000000 4.593357 6.561510 3.469243 2.185905 3.934006 3.451456 1.096448 4.656806 2.726951 2.153227 4.907551 4.119378 5.363691 0.000000 5.108747 3.084363 2.186591 3.467432 2.753035 4.170642 4.662784 1.095846 3.932815 4.940257 2.168245 3.452474 2.603198 5.615042 0.000000 6.295598 7.082019 3.472646 2.182234 4.670950 4.936963 2.727410 3.933569 1.096615 4.111722 3.444432 2.169988 5.948918 2.489446 5.029411 0.000000 2.665874 5.695555 3.959389 3.461331 3.453867 2.190657 2.161025 5.390673 4.663746 1.096241 6.197702 5.900748 4.635944 2.485433 6.020493 4.812050 0.000000 7.127889 5.577690 3.450177 3.933519 4.680887 5.933337 5.370215 2.162687 3.432697 6.198965 1.095577 2.187743 4.994713 5.986004 2.493400 4.345361 7.276169 0.000000 7.600647 7.180499 3.953652 3.454143 5.399521 6.233355 4.670468 3.444631 2.168988 5.902312 2.190774 1.095000 6.275307 4.826208 4.349271 2.507728 6.825315 2.514509 0.000000 1.015883 4.513441 4.588798 4.849218 3.371070 2.093560 4.024702 5.870102 6.261032 2.643197 7.047728 7.222339 3.837779 4.730527 6.083071 6.726289 2.429339 8.008258 8.274809 0.000000 1.018758 2.879051 4.107963 4.876529 2.670443 2.096687 4.548292 5.106199 6.289953 3.373215 6.440880 6.955064 2.485531 5.498828 5.022983 7.000141 3.682702 7.259347 8.048615 1.748976 0.000000 C11H8N2 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 0 160.1311 AuxInfo=1/0/N:12,11,9,8,7,10,13,4,3,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1/rA:21NN1C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;s2s5;s7;s8;s9;s10;s11;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3645395 0.7092484 0.4666810 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= 4465 NPrTT= 23302 LenC2= 4220 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.90D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -532.607118067773 -532.630435097377 -0.023317029604 -532.670888703969 -0.040453606592 -532.561930147896 0.108958556073 -532.761530688651 -0.199600540755 -532.766697134408 -0.005166445757 -532.767185706594 -0.000488572186 -532.767305528036 -0.000119821441 -532.767311484136 -0.000005956100 -532.767338701114 -0.000027216978 -532.767337828891 0.000000872223 -532.767338912066 -0.000001083174 -532.767338931506 -0.000000019440 -532.767338967486 -0.000000035980 -532.767338970779 -0.000000003293 -532.767338970978 -0.000000000199 -532.767338970999 -0.000000000021 -532.767338971008 -0.000000000010 -532.767338971 18 5.299815391406e+02 -2.602463755866e+03 8.573999425949e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.80D-15 1.52D-09 XBig12= 6.23D+02 1.71D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.80D-15 1.52D-09 XBig12= 1.73D+02 3.19D+00. 63 vectors produced by pass 2 Test12= 6.80D-15 1.52D-09 XBig12= 1.19D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 6.80D-15 1.52D-09 XBig12= 5.59D-04 2.99D-03. 52 vectors produced by pass 4 Test12= 6.80D-15 1.52D-09 XBig12= 1.36D-07 4.10D-05. 10 vectors produced by pass 5 Test12= 6.80D-15 1.52D-09 XBig12= 1.16D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.52D-09 XBig12= 2.54D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.528 -3.114 157.834 -0.005 -0.001 50.983 432.914 -8.587 376.565 -0.013 -0.005 74.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821S 2018-01-11T01:27:18.000+01:00 -14.03100 -14.01203 -9.97974 -9.94620 -9.93927 -9.93271 -9.92615 -9.92409 -9.92342 -9.91313 -9.91252 -9.90949 -9.90836 -0.86984 -0.83225 -0.80036 -0.74904 -0.72236 -0.67863 -0.66748 -0.59959 -0.57156 -0.56222 -0.50869 -0.49540 -0.49250 -0.44921 -0.43650 -0.41300 -0.39750 -0.38683 -0.37851 -0.37634 -0.35048 -0.33051 -0.31863 -0.31340 -0.30996 -0.29624 -0.29401 -0.27390 -0.25102 -0.21611 -0.18738 -0.08754 -0.04299 -0.03626 -0.01719 0.02383 0.04768 0.06668 0.08544 0.09830 0.10369 0.12266 0.12784 0.13382 0.14610 0.14982 0.16301 0.18424 0.20273 0.21289 0.22064 0.23907 0.24450 0.25074 0.25108 0.27268 0.28406 0.29043 0.29990 0.31995 0.32982 0.33105 0.33772 0.34803 0.35655 0.36141 0.37062 0.37650 0.37834 0.38812 0.39127 0.39853 0.40091 0.41012 0.41541 0.41628 0.43651 0.46330 0.46464 0.48696 0.49231 0.49621 0.51347 0.53062 0.56941 0.57567 0.58824 0.58963 0.61921 0.64225 0.65116 0.66023 0.68151 0.70487 0.74914 0.76063 0.79823 0.80994 0.84340 0.86260 0.91244 0.93689 0.94230 0.96277 0.99393 0.99882 1.01046 1.07192 1.08697 1.11473 1.14861 1.17100 1.18389 1.20379 1.26178 1.30282 1.37714 1.38210 1.42863 1.47008 22.24230 22.46708 22.55331 22.56775 22.60640 22.62306 22.67007 22.68857 22.73066 22.75349 22.78988 31.47402 31.50186 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 N N C C C C C C C C C C C H H H H H H H H -0.675061 -0.041709 0.243563 0.428240 0.143938 0.304280 -0.449764 -0.374405 -0.434126 -0.433702 -0.238625 -0.250610 -0.312228 0.239948 0.255564 0.241879 0.225573 0.230701 0.230391 0.317561 0.348592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.008908 -0.041709 0.243563 0.428240 0.143938 0.304280 -0.209816 -0.118840 -0.192247 -0.208129 -0.007923 -0.020219 -0.312228 0.00000 4.36847962e-03 -1.79402300e+00 5.44682696e-05 1.99527674e+02 -3.11439535e+00 1.57833775e+02 -4.94949332e-03 -8.22513320e-04 5.09826535e+01 -7.9949 -0.5684 -0.0003 0.0006 0.0008 9.3904 93.9846 120.9951 121.9130 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 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|A|A|A 93.9837 120.9940 121.9129 192.7886 271.4344 287.1429 392.5271 403.7167 404.2656 428.7708 453.8790 466.1156 498.2255 530.8065 541.3122 581.1342 596.2837 671.0524 690.2055 730.5913 761.4777 804.6310 827.1876 844.7192 884.6603 951.1698 953.8391 975.0062 992.6191 1021.8476 1033.4089 1100.8149 1158.8033 1173.6925 1190.8409 1237.4107 1276.2374 1326.4630 1369.3796 1409.9070 1425.8023 1440.1438 1480.9911 1522.7533 1573.1157 1610.0145 1631.7856 1646.1226 2144.9532 3122.1793 3123.5632 3131.0484 3146.5199 3147.5491 3165.1969 3540.6958 3687.4483 5.4955 9.5818 4.3848 4.0862 4.0880 5.0599 3.2832 4.9532 1.1291 6.6597 3.4177 6.2280 1.2243 6.5253 3.0525 4.2321 5.6020 6.0834 3.5229 6.2156 1.2843 2.8824 1.5757 5.1093 1.7130 3.6921 1.3516 1.4239 1.3445 2.5125 2.3636 1.8083 1.2903 1.1230 1.6816 1.8510 1.7641 2.7630 2.3686 4.9413 3.1708 4.1797 3.0859 3.9975 7.3200 4.6307 4.5802 1.3748 12.6098 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