Gaussian 09 GINC-KIMIK2022 CBGUSER 000269694 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30429.inp" -scrdir="/scratch/" chk=000269694.chk nprocshared=4 mem=7GB #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 000269694 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 7 8 4 5 6 9 12 7 14 15 8 16 17 9 18 19 20 21 22 23 10 11 24 13 25 13 26 27 1.4415 1.4431 1.5013 1.5012 1.5001 1.3631 1.3588 1.5376 1.1105 1.1114 1.5359 1.1115 1.1117 1.513 1.116 1.1159 1.1039 1.1043 1.1042 1.1039 1.4089 1.395 1.0902 1.3993 1.0898 1.4034 1.096 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 4 4 5 9 2 2 2 7 7 14 2 2 2 8 8 16 2 2 2 9 9 18 1 1 1 4 4 20 1 1 1 5 5 22 3 3 6 9 9 11 10 10 13 3 3 13 11 11 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 5 6 6 12 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 10 10 11 24 24 13 25 25 13 26 26 12 27 27 112.2966 109.7749 110.2045 110.6561 118.164 108.3888 108.5 113.0193 109.7439 109.716 107.4363 108.6246 112.9173 108.2864 109.9436 109.9983 107.0336 109.8882 113.455 108.7267 110.3039 108.0159 106.2418 110.6182 102.4512 109.0064 112.1952 111.7101 110.4514 110.6204 108.9252 102.3723 111.8272 112.2436 110.4221 115.691 122.2791 122.0108 118.7386 119.6586 121.5982 119.5196 120.2398 120.2407 122.7759 115.8237 121.4003 118.5219 120.8941 120.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 12 12 9 9 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 6 6 9 9 24 24 10 10 25 25 3 3 26 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 4 20 21 5 22 23 7 14 15 7 14 15 8 16 17 8 16 17 9 18 19 9 18 19 6 10 13 26 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 3 10 3 10 3 10 11 24 11 24 13 25 13 25 12 27 12 27 11 27 11 27 -58.5758 -178.3387 64.6274 58.3313 -64.9655 178.1075 -59.2415 -178.3606 62.5961 178.6344 59.5153 -59.528 59.1441 -63.0827 178.5803 -179.0011 58.7721 -59.5649 -166.9301 69.0691 -48.9011 71.4679 -52.5329 -170.5031 -178.1163 0.3215 -0.2376 179.8427 58.1602 171.8824 -63.4627 176.4924 -69.7854 54.8694 -65.6801 48.042 172.6969 -57.7576 63.8437 -171.4126 66.2584 -172.1403 -47.3965 -176.1172 -54.5159 70.2278 -137.6466 43.9111 -11.832 169.7256 103.885 -74.5573 -0.1404 179.098 178.1993 -2.5623 -0.1317 179.9292 -179.3546 0.7062 0.2106 -179.828 -179.8502 0.1111 -0.0256 -179.9871 179.8897 -0.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5308 LenP2D= 18259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.67D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00570 0.00604 0.00733 0.01239 0.01556 0.01650 0.02030 0.02069 0.02076 0.02103 0.02125 0.02176 0.02201 0.03105 0.04315 0.04832 0.05029 0.05113 0.05450 0.05493 0.06205 0.06246 0.06390 0.08454 0.08820 0.08906 0.09525 0.09893 0.10822 0.11619 0.12104 0.13143 0.13313 0.15035 0.15761 0.15995 0.16004 0.16091 0.16313 0.18571 0.21781 0.21998 0.22289 0.22613 0.23773 0.25007 0.26257 0.27588 0.29170 0.31629 0.31940 0.32008 0.32125 0.32135 0.32443 0.32470 0.32547 0.32756 0.33219 0.33225 0.33259 0.33550 0.34139 0.34810 0.34890 0.35333 0.38220 0.40379 0.41289 0.43912 0.45509 0.45776 0.51355 0.52312 RFO step: Lambda=-4.31729660D-07. 1 2 3 0.00223916 0.00000324 0.00000000 0.00000181 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.78299 2.78471 2.80718 2.81008 2.79660 2.58861 2.58075 2.90566 2.09195 2.11452 2.90257 2.11399 2.08977 2.88186 2.10877 2.09578 2.08364 2.10080 2.10093 2.08326 2.67924 2.66715 2.06784 2.67375 2.07043 2.67059 2.07199 2.06867 1.91312 1.92634 1.97141 1.96059 2.05744 1.91523 1.90263 1.94934 1.91027 1.90136 1.88451 1.91848 1.93883 1.90395 1.90762 1.91282 1.88168 1.97379 1.97672 1.88100 1.87990 1.88862 1.85867 1.94153 1.84159 1.91379 1.94027 1.91067 1.91497 1.94050 1.91326 1.84064 1.91207 1.94198 1.91425 2.02466 2.13614 2.12186 2.07742 2.06854 2.13721 2.07702 2.10262 2.10354 2.15455 2.02006 2.10856 2.06377 2.11943 2.09998 -1.01296 -3.11894 1.10305 1.01019 -1.10655 3.11708 -1.00245 -3.09431 1.10793 3.06960 0.97774 -1.10321 1.00227 -1.11128 3.10003 -3.06377 1.10587 -0.96601 -2.81695 1.32121 -0.73016 1.27342 -0.87160 -2.92297 -3.10034 0.00691 -0.00797 3.13899 1.01452 3.06139 -1.10330 3.10171 -1.13461 0.98388 -1.12457 0.92230 3.04079 -1.01034 1.10709 -3.05645 1.12185 -3.04391 -0.92427 -3.10271 -0.98528 1.13436 -2.63873 0.53689 -0.44089 2.73474 1.56204 -1.54551 -0.00173 3.13461 3.10363 -0.04321 -0.00266 3.14129 -3.13879 0.00517 0.00174 3.14096 3.14097 -0.00300 0.00372 -3.13552 3.13968 0.00044 -0.00010 -0.00013 0.00006 0.00010 0.00010 0.00005 -0.00007 0.00003 -0.00003 0.00002 0.00004 0.00004 -0.00004 -0.00009 0.00002 -0.00003 -0.00002 0.00005 0.00005 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00007 -0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00007 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00005 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00058 -0.00059 0.00067 0.00063 0.00078 0.00013 -0.00009 0.00003 -0.00006 -0.00008 0.00006 -0.00006 -0.00007 -0.00035 -0.00010 -0.00005 0.00004 0.00006 0.00005 0.00005 0.00003 0.00017 0.00002 0.00006 0.00006 0.00015 0.00000 0.00006 0.00059 -0.00024 -0.00100 -0.00066 0.00009 -0.00021 -0.00035 -0.00025 0.00024 0.00025 0.00034 -0.00022 -0.00020 -0.00025 0.00024 0.00021 0.00025 -0.00001 -0.00049 -0.00034 0.00024 0.00024 0.00041 0.00010 0.00018 0.00028 0.00001 -0.00028 -0.00027 0.00013 0.00029 0.00020 -0.00021 -0.00015 -0.00023 0.00005 -0.00007 0.00002 -0.00002 0.00030 -0.00029 0.00007 -0.00006 -0.00001 0.00004 -0.00007 0.00003 -0.00011 -0.00007 0.00017 0.00035 0.00017 0.00024 -0.00036 -0.00037 -0.00035 -0.00033 -0.00028 -0.00032 0.00152 0.00157 0.00154 0.00029 0.00028 0.00026 -0.00175 -0.00176 -0.00178 -0.00134 -0.00127 -0.00127 0.00034 0.00041 0.00041 -0.00011 -0.00011 0.00007 0.00004 -0.00013 0.00017 -0.00035 -0.00054 -0.00024 -0.00076 0.00015 0.00045 -0.00007 0.00017 0.00048 -0.00006 -0.00007 0.00023 -0.00030 0.00049 0.00079 0.00026 0.00230 0.00230 0.00184 0.00184 0.00257 0.00257 0.00012 0.00016 0.00012 0.00016 -0.00008 -0.00015 -0.00012 -0.00019 0.00004 0.00002 0.00011 0.00009 -0.00003 -0.00001 0.00000 0.00002 -0.00005 -0.00015 0.00001 0.00012 -0.00003 0.00010 -0.00011 0.00005 -0.00004 0.00007 0.00011 0.00010 -0.00006 -0.00002 0.00008 -0.00006 -0.00008 0.00013 0.00014 -0.00007 -0.00014 0.00002 0.00000 -0.00010 -0.00004 0.00002 0.00003 -0.00002 -0.00075 -0.00056 -0.00045 0.00000 -0.00016 0.00016 0.00023 -0.00036 -0.00024 0.00003 0.00017 0.00014 -0.00038 0.00023 0.00003 -0.00019 0.00017 0.00010 -0.00005 0.00009 -0.00020 0.00009 -0.00003 0.00021 -0.00001 -0.00002 -0.00008 0.00001 -0.00011 0.00017 -0.00004 0.00004 -0.00006 -0.00002 -0.00010 -0.00027 0.00006 0.00016 0.00009 -0.00011 0.00002 -0.00013 -0.00003 0.00016 0.00011 0.00008 -0.00019 0.00004 0.00011 -0.00015 -0.00035 -0.00036 -0.00021 0.00037 0.00037 0.00047 0.00015 0.00020 0.00006 0.00095 0.00100 0.00086 -0.00010 0.00001 -0.00011 -0.00114 -0.00103 -0.00115 -0.00106 -0.00083 -0.00083 0.00006 0.00029 0.00029 0.00112 -0.00069 -0.00031 0.00069 0.00056 0.00063 0.00044 0.00080 0.00087 0.00068 0.00089 0.00096 0.00077 -0.00064 -0.00062 -0.00079 -0.00100 -0.00097 -0.00115 -0.00088 -0.00086 -0.00103 -0.00431 -0.00250 -0.00445 -0.00265 -0.00455 -0.00274 0.00114 0.00113 -0.00079 -0.00079 -0.00058 -0.00043 -0.00057 -0.00043 -0.00034 -0.00014 -0.00049 -0.00029 0.00082 0.00063 -0.00023 -0.00042 -0.00063 -0.00074 0.00068 0.00075 0.00075 0.00023 -0.00020 0.00008 -0.00010 -0.00002 0.00017 0.00005 -0.00013 -0.00038 -0.00002 -0.00010 -0.00003 0.00019 0.00019 -0.00002 -0.00011 0.00019 0.00002 -0.00003 0.00003 0.00017 0.00002 0.00004 -0.00016 -0.00080 -0.00145 -0.00067 -0.00007 -0.00005 -0.00012 -0.00061 0.00000 0.00029 0.00051 -0.00008 -0.00058 -0.00003 0.00027 0.00002 0.00041 0.00009 -0.00054 -0.00025 0.00004 0.00033 0.00038 0.00031 0.00017 0.00026 -0.00007 -0.00028 -0.00038 0.00030 0.00025 0.00024 -0.00027 -0.00017 -0.00033 -0.00022 -0.00002 0.00018 0.00007 0.00020 -0.00027 -0.00006 -0.00009 0.00014 0.00015 0.00001 -0.00016 -0.00007 0.00004 0.00002 0.00000 -0.00019 0.00003 0.00001 -0.00001 0.00012 -0.00019 -0.00009 -0.00026 0.00247 0.00257 0.00240 0.00019 0.00029 0.00014 -0.00289 -0.00279 -0.00294 -0.00240 -0.00210 -0.00209 0.00040 0.00070 0.00070 0.00101 -0.00080 -0.00024 0.00073 0.00044 0.00080 0.00009 0.00026 0.00063 -0.00009 0.00104 0.00141 0.00070 -0.00047 -0.00014 -0.00085 -0.00107 -0.00074 -0.00145 -0.00039 -0.00007 -0.00078 -0.00200 -0.00020 -0.00261 -0.00081 -0.00198 -0.00017 0.00126 0.00129 -0.00066 -0.00063 -0.00066 -0.00058 -0.00069 -0.00061 -0.00030 -0.00013 -0.00038 -0.00020 0.00079 0.00061 -0.00023 -0.00040 2.78236 2.78397 2.80786 2.81083 2.79735 2.58884 2.58055 2.90574 2.09185 2.11450 2.90274 2.11403 2.08964 2.88149 2.10875 2.09568 2.08360 2.10099 2.10111 2.08323 2.67913 2.66735 2.06786 2.67371 2.07046 2.67076 2.07201 2.06871 1.91296 1.92553 1.96996 1.95993 2.05736 1.91518 1.90251 1.94872 1.91028 1.90165 1.88502 1.91839 1.93825 1.90392 1.90789 1.91284 1.88210 1.97388 1.97618 1.88076 1.87994 1.88895 1.85906 1.94183 1.84177 1.91405 1.94020 1.91039 1.91459 1.94080 1.91351 1.84088 1.91180 1.94180 1.91392 2.02444 2.13612 2.12204 2.07749 2.06874 2.13694 2.07696 2.10253 2.10369 2.15470 2.02007 2.10840 2.06371 2.11947 2.10000 -1.01296 -3.11914 1.10308 1.01020 -1.10655 3.11721 -1.00264 -3.09440 1.10766 3.07207 0.98031 -1.10081 1.00245 -1.11100 3.10017 -3.06666 1.10308 -0.96894 -2.81935 1.31911 -0.73226 1.27382 -0.87090 -2.92227 -3.09933 0.00610 -0.00821 3.13972 1.01496 3.06219 -1.10321 3.10197 -1.13398 0.98380 -1.12353 0.92371 3.04148 -1.01081 1.10695 -3.05730 1.12078 -3.04465 -0.92572 -3.10311 -0.98535 1.13358 -2.64074 0.53669 -0.44350 2.73393 1.56007 -1.54569 -0.00047 3.13590 3.10297 -0.04384 -0.00332 3.14071 -3.13948 0.00455 0.00144 3.14083 3.14059 -0.00320 0.00451 -3.13491 3.13945 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000032 0.007961 0.002239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.552008e-07 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 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 7 8 4 5 6 9 12 7 14 15 8 16 17 9 18 19 20 21 22 23 10 11 24 13 25 13 26 27 1.4727 1.4736 1.4855 1.487 1.4799 1.3698 1.3657 1.5376 1.107 1.119 1.536 1.1187 1.1059 1.525 1.1159 1.109 1.1026 1.1117 1.1118 1.1024 1.4178 1.4114 1.0943 1.4149 1.0956 1.4132 1.0964 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 4 4 5 9 2 2 2 7 7 14 2 2 2 8 8 16 2 2 2 9 9 18 1 1 1 4 4 20 1 1 1 5 5 22 3 3 6 9 9 11 10 10 13 3 3 13 11 11 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 5 6 6 12 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 10 10 11 24 24 13 25 25 13 26 26 12 27 27 109.614 110.3709 112.9535 112.3338 117.8825 109.7346 109.0128 111.6888 109.4507 108.9401 107.9743 109.9207 111.0867 109.0884 109.2985 109.5967 107.8126 113.0899 113.2577 107.7736 107.7106 108.2097 106.4942 111.2412 105.5156 109.6519 111.169 109.4733 109.7197 111.1825 109.6217 105.4609 109.5533 111.267 109.6784 116.0044 122.392 121.5735 119.0274 118.5186 122.4532 119.0044 120.4714 120.5241 123.4468 115.7409 120.8116 118.2453 121.4343 120.3202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 12 12 9 9 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 6 6 9 9 24 24 10 10 25 25 3 3 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 4 20 21 5 22 23 7 14 15 7 14 15 8 16 17 8 16 17 9 18 19 9 18 19 6 10 13 26 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 3 10 3 10 3 10 11 24 11 24 13 25 13 25 12 27 12 27 11 27 11 -58.0382 -178.7024 63.1999 57.8794 -63.4005 178.5957 -57.4364 -177.2908 63.4795 175.8749 56.0205 -63.2092 57.4256 -63.6718 177.6184 -175.5409 63.3617 -55.3481 -161.3996 75.6998 -41.8354 72.9617 -49.939 -167.4741 -177.6365 0.3959 -0.4569 179.8509 58.128 175.4049 -63.2145 177.7148 -65.0082 56.3724 -64.4332 52.8437 174.2243 -57.8882 63.4317 -175.1219 64.277 -174.4031 -52.9567 -177.7724 -56.4525 64.9939 -151.1884 30.7618 -25.2612 156.689 89.4984 -88.5514 -0.0991 179.6001 177.8251 -2.4757 -0.1524 179.9829 -179.8392 0.2961 0.0997 179.9636 179.9644 -0.1718 0.2132 -179.6523 179.8904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857630 0.000000 6.175024 3.590829 0.000000 2.450105 1.501261 4.841577 0.000000 2.449991 1.501239 3.834521 2.456116 0.000000 4.255902 1.500147 2.436226 2.461678 2.468409 0.000000 1.441500 2.464604 6.045403 1.537571 2.870088 3.806577 0.000000 1.443082 2.466843 5.294574 2.872850 1.535861 3.811713 2.395594 0.000000 5.197966 2.466538 1.363075 3.785773 3.033332 1.512986 4.918009 4.381521 0.000000 5.475663 2.943263 2.427813 4.305644 3.537023 2.556194 5.151628 4.548682 1.408926 0.000000 6.682982 4.285935 2.808509 5.687748 4.646042 3.818791 6.473682 5.607775 2.412725 1.395025 0.000000 7.227820 4.709280 1.358771 6.059271 4.837271 3.692674 7.162679 6.191244 2.335082 2.756855 2.408954 0.000000 7.488012 5.030628 2.424978 6.455769 5.215127 4.273326 7.388030 6.363221 2.761980 2.414077 1.399298 1.403426 0.000000 3.403786 2.131896 5.103692 1.110499 3.414075 2.685499 2.179669 3.863521 3.992158 4.415630 5.805570 6.299607 6.636734 0.000000 2.758487 2.189509 5.028669 1.111414 2.771990 2.754955 2.179994 3.321929 4.208301 5.002818 6.356394 6.334201 6.941532 1.791119 0.000000 2.766132 2.188304 3.985001 2.774462 1.111497 2.756085 3.326972 2.181483 3.489449 4.305414 5.369338 5.079616 5.711462 3.789396 2.628330 0.000000 3.407086 2.130022 3.303488 3.413462 1.111728 2.691527 3.861580 2.182357 2.653813 3.009623 3.882741 4.078653 4.357735 4.242166 3.787279 1.787542 0.000000 4.518961 2.197405 2.508679 2.840435 2.718825 1.115988 4.238538 4.159384 2.169414 3.462734 4.579176 3.865391 4.749378 3.200244 2.680187 2.535557 3.007610 0.000000 4.811162 2.137868 3.042719 2.606513 3.423575 1.115870 4.041911 4.599143 2.139768 2.943460 4.200019 4.224245 4.729891 2.347896 2.944686 3.729163 3.740699 1.785272 0.000000 1.995639 3.442813 6.970973 2.205663 3.829373 4.650270 1.103856 3.283489 5.885750 6.192383 7.535845 8.145115 8.433393 2.612737 2.477097 4.082173 4.875876 4.949761 4.757910 0.000000 2.081919 2.762413 6.285715 2.199983 3.307969 4.143201 1.104345 2.682237 5.036226 4.965515 6.227862 7.281505 7.298612 2.509790 3.108704 4.028186 4.105924 4.805311 4.294492 1.813828 0.000000 2.082118 2.770122 5.541350 3.316393 2.199788 4.153920 2.684092 1.104153 4.497049 4.315112 5.287149 6.291362 6.218049 4.114756 4.028850 3.110007 2.512349 4.737802 4.849115 3.640232 2.496260 0.000000 1.995930 3.444235 5.864599 3.829164 2.204783 4.655582 3.282298 1.103902 5.130451 5.348463 6.274590 6.687343 6.902684 4.875090 4.071765 2.476410 2.619249 4.833943 5.535636 3.990179 3.639782 1.813385 0.000000 4.995472 2.692362 3.401709 3.895488 3.478298 2.771228 4.533389 4.193761 2.166506 1.090202 2.174481 3.846276 3.414517 3.920336 4.773814 4.412310 3.168041 3.833503 2.999602 5.567192 4.163343 3.780876 5.105446 0.000000 7.172397 4.974494 3.898309 6.329582 5.338604 4.710917 6.945703 6.083971 3.407353 2.159877 1.089802 3.403571 2.163733 6.398209 7.108075 6.172343 4.575203 5.560205 5.015188 8.014033 6.539123 5.579337 6.748272 2.515151 0.000000 8.058874 5.614174 2.084405 6.913238 5.629996 4.520382 8.062321 7.022105 3.307014 3.852079 3.416167 1.095959 2.184828 7.180954 7.062973 5.707814 4.868800 4.473770 5.044995 9.013057 8.260125 7.208711 7.421419 4.940914 4.330888 0.000000 8.473176 6.091482 3.400146 7.528460 6.204143 5.358419 8.417633 7.290682 3.847783 3.405563 2.167615 2.168073 1.086165 7.704940 8.022083 6.694190 5.282132 5.803257 5.792394 9.475823 8.284288 7.090147 7.765694 4.326428 2.505872 2.527078 0.000000 2.0728312 0.3917596 0.3787638 -9.93579 -9.93499 -9.92363 -9.92246 -9.92127 -9.91812 -9.91517 -9.91128 -0.94352 -0.87168 -0.83599 -0.73620 -0.71156 -0.69883 -0.64967 -0.59189 -0.58933 -0.57203 -0.54145 -0.50303 -0.46877 -0.45011 -0.43720 -0.42434 -0.42129 -0.41294 -0.40525 -0.39047 -0.37133 -0.36611 -0.35768 -0.34746 -0.34475 -0.33143 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85942 0.94559 0.88298 1.13728 1.31920 0.97718 0.37064 0.45773 0.15351 1.15954 0.83074 0.84010 0.78053 0.91309 1.13230 0.92357 0.11737 0.34672 0.07469 1.15976 0.83029 0.88974 0.74186 0.91697 1.13579 0.87459 0.04387 0.30826 0.12188 1.17433 0.81419 0.73395 0.61162 0.85264 0.90101 0.87947 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-82.2256 -77.1670 -72.4673 -6.3141 4.4276 -2.8093 -4.9390 0.1197 4.8193 -6.3141 4.4276 -2.8093 91.4983 -35.3222 -7.3882 1.0285 -15.0611 15.4558 -5.0318 -4.3674 -5.4423 2.0887 -3132.7947 -465.2966 -584.7175 -83.1162 -238.8430 -53.6783 18.2172 -336.4260 20.8538 -551.5777 -508.1028 -176.7902 -3.9295 -120.6963 2.5385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903693 0.000000 6.422957 3.691673 0.000000 2.484721 1.485494 4.914886 0.000000 2.483234 1.487033 4.096352 2.440457 0.000000 4.306891 1.479898 2.456409 2.472136 2.464522 0.000000 1.472693 2.472538 6.158476 1.537607 2.868486 3.814683 0.000000 1.473604 2.475262 5.536562 2.871810 1.535974 3.810472 2.407759 0.000000 5.298212 2.507179 1.369835 3.812824 3.116864 1.525017 4.948867 4.443205 0.000000 5.434401 2.931874 2.442832 4.285502 3.467152 2.569043 5.094095 4.439359 1.417792 0.000000 6.706143 4.321425 2.837532 5.695823 4.669769 3.851261 6.453602 5.583612 2.438056 1.411395 0.000000 7.479810 4.812485 1.365672 6.127388 5.103768 3.716052 7.269863 6.443275 2.343343 2.768060 2.427269 0.000000 7.651130 5.115692 2.447388 6.504507 5.387997 4.308908 7.447304 6.509826 2.785396 2.435262 1.414886 1.413216 0.000000 3.433602 2.122174 5.078242 1.107010 3.397189 2.688943 2.173320 3.861260 3.986666 4.423400 5.811479 6.267876 6.626712 0.000000 2.770636 2.165025 5.153960 1.118956 2.751397 2.791442 2.175588 3.311637 4.268982 5.008523 6.398331 6.457841 7.036122 1.800565 0.000000 2.772730 2.158632 4.320743 2.744298 1.118674 2.773761 3.307824 2.178618 3.612531 4.278910 5.441441 5.425623 5.946584 3.758014 2.581062 0.000000 3.432863 2.123617 3.604770 3.396537 1.105859 2.674379 3.858512 2.172909 2.744710 2.930519 3.920091 4.400043 4.573639 4.226460 3.764039 1.797560 0.000000 4.605518 2.177053 2.520949 2.911815 2.702982 1.115913 4.303341 4.166550 2.146237 3.426822 4.566183 3.874869 4.751929 3.269190 2.791348 2.547383 2.937852 0.000000 4.819505 2.102874 2.952042 2.565738 3.394792 1.109040 4.005917 4.574743 2.147719 3.055685 4.295453 4.162858 4.752507 2.308282 2.915719 3.696198 3.724662 1.782689 0.000000 2.062358 3.437915 7.067104 2.191910 3.851660 4.649792 1.102614 3.335021 5.902379 6.124089 7.499021 8.233760 8.472907 2.559339 2.479533 4.095569 4.891794 5.032733 4.687127 0.000000 2.122705 2.745890 6.310363 2.177105 3.280198 4.099748 1.111696 2.682115 4.997662 4.845058 6.132697 7.293665 7.270145 2.482006 3.096004 3.994905 4.075251 4.815041 4.226087 1.810751 0.000000 2.123165 2.751878 5.690629 3.286940 2.176757 4.099253 2.683623 1.111762 4.486345 4.133743 5.184448 6.448914 6.280532 4.080834 4.001253 3.098751 2.484004 4.692900 4.786542 3.669709 2.476101 0.000000 2.062268 3.440627 6.124710 3.853398 2.191547 4.643175 3.334120 1.102411 5.169278 5.181109 6.192791 6.958934 7.031330 4.893558 4.097128 2.485728 2.560656 4.830901 5.504670 4.113297 3.668605 1.810181 0.000000 4.776611 2.589321 3.411341 3.807128 3.215684 2.759898 4.363870 3.868669 2.165401 1.094253 2.201576 3.860704 3.446197 3.935688 4.699586 4.200409 2.883477 3.769137 3.164427 5.397967 3.947812 3.379173 4.709411 0.000000 7.119351 4.991462 3.933153 6.318885 5.294955 4.746318 6.882298 5.971689 3.437819 2.181919 1.095624 3.429426 2.185628 6.414414 7.125626 6.174271 4.536077 5.544823 5.148736 7.933496 6.406024 5.388535 6.553971 2.554274 0.000000 8.385157 5.738075 2.089952 7.002413 5.966939 4.546030 8.210027 7.359216 3.316007 3.863850 3.432318 1.096449 2.187866 7.140826 7.217417 6.145265 5.263806 4.499537 4.947099 9.143872 8.303655 7.441915 7.808609 4.955660 4.354521 0.000000 8.658808 6.190584 3.425718 7.587904 6.399194 5.402048 8.491459 7.464525 3.879354 3.439723 2.194490 2.181173 1.094693 7.700058 8.128337 6.954958 5.522624 5.812268 5.821087 9.528498 8.268519 7.181097 7.924904 4.375797 2.542280 2.527473 0.000000 2.1080014 0.3840008 0.3640008 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5298 LenP2D= 18201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.228196793368 -573.281234060073 -0.053037266705 -573.376236895230 -0.095002835157 -573.381649855719 -0.005412960489 -573.386911158036 -0.005261302317 -573.387287488268 -0.000376330232 -573.387322405105 -0.000034916837 -573.387325270014 -0.000002864909 -573.387403544752 -0.000078274738 -573.387403689288 -0.000000144536 -573.387403706840 -0.000000017552 -573.387403806133 -0.000000099293 -573.387403809599 -0.000000003466 -573.387403809736 -0.000000000137 -573.387403809760 -0.000000000024 -573.387403809770 -0.000000000010 -573.387403810 16 5.708385290259e+02 -2.901925862514e+03 9.745107051072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85571833e-01 -5.51358072e-01 -2.60587142e-01 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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018565954 0.003670214 0.005069170 -0.003088191 0.016891363 -0.001555911 -0.000581302 0.006495503 0.002288122 0.004493142 -0.010559525 -0.005734812 0.007626727 -0.010873667 -0.000328352 -0.003494531 -0.006953246 -0.006626784 -0.005068289 0.007692681 -0.006220270 -0.001729219 0.002598429 0.009909528 -0.000824298 0.009865959 0.001685126 -0.007639443 -0.001080477 -0.006384214 0.003207159 -0.010800899 -0.001767793 0.002316200 0.004355742 0.002850002 0.007007028 0.001633502 0.005988595 -0.000323095 -0.000627516 0.001887371 -0.000920673 0.002177682 0.003498016 -0.001609795 0.003703406 -0.001991515 -0.002610286 0.000651213 -0.002135089 0.001365306 -0.002898358 0.002219197 -0.004057606 -0.002351108 0.002314643 0.004159243 0.000082446 -0.006265090 0.004367722 -0.001808944 -0.004714613 0.005580247 -0.003560157 0.001201084 0.006361064 -0.002551283 0.003401537 -0.002383086 -0.000195051 -0.001469057 0.001183891 -0.003763156 -0.000756811 0.000431161 -0.000292423 0.000380051 0.004796880 -0.001502329 0.003257868 0.018565954 0.005234033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.392339098253 -573.392474213136 -0.000135114883 -573.392472541845 0.000001671291 -573.392475775948 -0.000003234104 -573.392412996386 0.000062779563 -573.392413086411 -0.000000090025 -573.392413176534 -0.000000090123 -573.392413247285 -0.000000070751 -573.392413256254 -0.000000008970 -573.392413256361 -0.000000000106 -573.392413256379 -0.000000000018 -573.392413256375 0.000000000004 -573.392413256 12 5.705640201685e+02 -2.891272453120e+03 9.693121291582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757617 -13.998208 -13.998046 -9.945627 -9.939287 -9.938648 -9.937956 -9.926271 -9.925666 -9.924202 -9.920710 -9.918323 -9.912924 -0.930905 -0.867686 -0.841630 -0.731502 -0.710049 -0.698523 -0.653278 -0.594351 -0.587319 -0.570720 -0.542308 -0.503314 -0.467411 -0.450599 -0.433006 -0.425245 -0.420127 -0.414316 -0.406523 -0.389225 -0.371989 -0.365079 -0.359681 -0.349684 -0.344259 -0.332447 -0.321086 -0.315494 -0.304389 -0.259291 -0.256029 -0.234716 -0.204621 -0.201730 -0.174088 -0.062328 -0.050864 0.051469 0.075315 0.088611 0.094761 0.102191 0.105973 0.116324 0.121167 0.126703 0.133281 0.136566 0.142450 0.147058 0.158446 0.172149 0.173208 0.175110 0.186814 0.197669 0.198573 0.204778 0.207448 0.213037 0.224372 0.232871 0.239589 0.258224 0.274327 0.283382 0.286479 0.306304 0.311764 0.314873 0.328627 0.340503 0.343887 0.349942 0.352622 0.364067 0.370177 0.375860 0.377646 0.384991 0.397949 0.402477 0.404626 0.429995 0.439573 0.447984 0.478385 0.486448 0.500643 0.515638 0.540938 0.571614 0.580721 0.600211 0.615057 0.655931 0.662086 0.684602 0.712319 0.735081 0.761195 0.826527 0.842652 0.877097 0.886469 0.895374 0.901931 0.912937 0.918154 0.943110 0.973166 0.980247 0.994526 1.018708 1.038964 1.075686 1.077748 1.113248 1.114684 1.136336 1.149497 1.168708 1.182607 1.191306 1.229253 1.283162 1.361066 1.402178 1.480135 1.494962 1.529869 1.708467 22.344804 22.468731 22.499640 22.544361 22.553181 22.592680 22.623426 22.648223 22.658625 22.730935 31.528440 31.539630 41.524472 29.118350 22.049440 22.046034 15.955531 15.958464 15.958516 15.955744 15.955995 15.956709 15.957527 15.957308 15.955486 15.954055 2.387399 1.808556 1.847740 1.694769 1.633361 1.508550 1.640669 1.653563 1.536866 1.560468 1.581044 1.343331 1.066772 1.211918 1.358437 1.427309 1.219567 1.131205 1.341073 1.212183 1.263814 1.238553 1.540635 1.252763 1.378974 1.204867 1.471110 1.158950 1.497046 1.339594 1.998400 1.207318 2.008940 2.086011 1.691095 1.604127 1.437366 1.942844 1.580993 1.367294 1.266089 1.306814 1.319441 1.566220 1.224068 1.213439 1.302354 1.280828 1.474375 1.192599 1.369780 1.358371 1.412448 1.357702 1.431782 1.524752 1.526198 1.283411 1.212023 1.304999 1.052279 1.615519 1.229524 1.382813 1.370693 1.725884 1.514793 1.663271 1.658006 1.557108 1.590480 1.714561 1.871718 2.190771 1.737980 1.557767 2.051513 1.357902 2.063664 1.768756 1.742822 2.332041 2.290348 2.121235 2.106924 2.444986 1.942556 2.042781 2.091146 1.980507 2.218783 2.296620 2.466677 2.336210 2.417700 2.220215 2.073462 2.128782 2.473210 2.486911 2.421310 2.611300 2.785468 2.787782 2.879483 2.865847 2.866539 2.838264 2.878041 2.815731 2.821909 2.911388 2.776891 2.931162 2.752685 2.816503 2.643243 2.626819 2.592941 2.711142 2.747968 2.623537 2.610914 2.809677 2.625516 2.726568 2.979353 3.360747 3.343522 3.244759 3.704361 5.183975 57.406429 57.406405 57.408373 57.405236 57.412428 57.375878 57.395755 57.388110 57.390068 57.384690 80.072626 80.069162 105.847348 5.705640201685D+02 PT1125.700S 2018-02-27T11:44:52.000+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 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.235876 -0.118649 -0.023006 -0.338977 -0.337457 -0.435063 -0.324350 -0.330547 0.111564 -0.307578 -0.191883 -0.377320 -0.182372 0.208475 0.198718 0.207008 0.222164 0.231578 0.217969 0.213040 0.193471 0.194658 0.214737 0.274092 0.240629 0.240854 0.234121 0.00000 -9.93865 -9.93796 -9.92627 -9.92567 -9.92420 -9.92071 -9.91832 -9.91292 -0.93090 -0.86769 -0.84163 -0.73150 -0.71005 -0.69852 -0.65328 -0.59435 -0.58732 -0.57072 -0.54231 -0.50331 -0.46741 -0.45060 -0.43301 -0.42525 -0.42013 -0.41432 -0.40652 -0.38922 -0.37199 -0.36508 -0.35968 -0.34968 -0.34426 -0.33245 -0.32109 -0.31549 -0.30439 -0.25929 -0.25603 -0.23472 -0.20462 -0.20173 -0.17409 -0.06233 -0.05086 0.05147 0.07532 0.08861 0.09476 0.10219 0.10597 0.11632 0.12117 0.12670 0.13328 0.13657 0.14245 0.14706 0.15845 0.17215 0.17321 0.17511 0.18681 0.19767 0.19857 0.20478 0.20745 0.21304 0.22437 0.23287 0.23959 0.25822 0.27433 0.28338 0.28648 0.30630 0.31176 0.31487 0.32863 0.34050 0.34389 0.34994 0.35262 0.36407 0.37018 0.37586 0.37765 0.38499 0.39795 0.40248 0.40463 0.42999 0.43957 0.44798 0.47838 0.48645 0.50064 0.51564 0.54094 0.57161 0.58072 0.60021 0.61506 0.65593 0.66209 0.68460 0.71232 0.73508 0.76119 0.82653 0.84265 0.87710 0.88647 0.89537 0.90193 0.91294 0.91815 0.94311 0.97317 0.98025 0.99453 1.01871 1.03896 1.07569 1.07775 1.11325 1.11468 1.13634 1.14950 1.16871 1.18261 1.19131 1.22925 1.28316 1.36107 1.40218 1.48013 1.49496 1.52987 1.70847 22.34480 22.46873 22.49964 22.54436 22.55318 22.59268 22.62343 22.64822 22.65862 22.73093 31.52844 31.53963 41.52447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75762 -13.99821 -13.99805 -9.94563 -9.93929 -9.93865 -9.93796 -9.92627 -9.92567 -9.92420 -9.92071 -9.91832 -9.91292 -0.93090 -0.86769 -0.84163 -0.73150 -0.71005 -0.69852 -0.65328 -0.59435 -0.58732 -0.57072 -0.54231 -0.50331 -0.46741 -0.45060 -0.43301 -0.42525 -0.42013 -0.41432 -0.40652 -0.38922 -0.37199 -0.36508 -0.35968 -0.34968 -0.34426 -0.33245 -0.32109 -0.31549 -0.30439 -0.25929 -0.25603 -0.23472 -0.20462 -0.20173 -0.17409 -0.06233 -0.05086 0.05147 0.07532 0.08861 0.09476 0.10219 0.10597 0.11632 0.12117 0.12670 0.13328 0.13657 0.14245 0.14706 0.15845 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-0.54358 -0.11454 1.73592 2.85450 -1.39098 0.51662 0.88039 0.90475 0.70042 0.24760 -0.55418 -0.00699 0.26888 0.09677 -0.30714 -0.00712 -0.29730 -0.68585 -0.56198 0.04383 0.42998 0.57679 0.03153 0.32667 0.21049 -0.03619 0.15522 1.01974 1.01164 1.71986 -1.43737 -1.28528 0.24701 -0.89316 0.14844 0.34456 2.97302 -0.23561 1.87084 2.11874 0.14910 -0.06992 0.02671 -0.05165 0.06699 -0.08961 -0.03082 -0.01395 -0.03702 -0.01754 0.02663 -0.05815 0.05931 0.00344 0.02318 -0.00389 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85935 0.95020 0.90187 1.11339 1.31576 0.97068 0.36612 0.46025 0.17669 1.15940 0.83090 0.83044 0.75063 0.92793 1.14656 0.93476 0.10847 0.34724 0.07480 1.15977 0.83030 0.88906 0.75313 0.91317 1.15324 0.85294 -0.01109 0.30940 0.17913 1.17433 0.81420 0.73416 0.60791 0.85931 0.90012 0.87618 0.08622 0.14155 0.14325 1.17432 0.81420 0.73314 0.61722 0.90056 0.91757 0.82144 0.10156 0.16087 0.10215 1.17431 0.81411 0.73223 0.65882 0.82125 0.87883 0.94767 0.04177 0.15108 0.19439 1.17441 0.81414 0.74390 0.61509 0.89795 0.92707 0.76105 0.14185 0.15484 0.08783 1.17441 0.81415 0.74491 0.61121 0.82896 0.90251 0.85469 0.10829 0.14098 0.14051 1.17446 0.81399 0.76889 0.39614 0.85866 0.90187 0.78188 -0.01139 0.07261 0.14488 1.17437 0.81404 0.75387 0.53241 0.89434 0.91823 0.80629 0.10942 0.09324 0.21795 1.17444 0.81414 0.75958 0.51278 0.87363 0.93942 0.78181 0.02739 0.14834 0.15941 1.17444 0.81417 0.77005 0.49490 0.85387 0.92766 0.79603 0.16315 0.16206 0.21184 1.17440 0.81418 0.75632 0.51070 0.89441 0.91041 0.80634 0.14997 -0.03045 0.19121 0.51362 0.27565 0.50970 0.29621 0.50938 0.28834 0.51324 0.26359 0.50787 0.26839 0.51095 0.26328 0.51579 0.26973 0.51221 0.29732 0.51222 0.29790 0.51564 0.26813 0.50973 0.21500 0.51516 0.24740 0.51663 0.24388 0.51363 0.25625 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 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.246735 -0.111136 -0.029051 -0.337225 -0.343031 -0.414461 -0.318128 -0.320633 0.098011 -0.314183 -0.190954 -0.368179 -0.177489 0.210725 0.194084 0.202287 0.223173 0.223745 0.225779 0.214487 0.190479 0.189874 0.216230 0.275273 0.237441 0.239495 0.230122 0.00000 6.40666514e-01 -5.77921576e-01 -1.81771449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6284 -1.4689 -0.4620 2.2412 -83.3736 -77.4027 -72.9259 -6.6763 4.2069 -3.1700 -5.4729 0.4981 4.9749 -6.6763 4.2069 -3.1700 103.2803 -38.4590 -10.6070 0.2428 -11.8505 19.3571 -9.9271 -4.4553 -3.2066 2.1697 -3226.9754 -500.0639 -551.4974 -100.5480 -257.9342 -77.2018 22.4570 -354.3913 23.1797 -579.6914 -524.4980 -176.6854 -7.0347 -124.2028 -5.0485 0 -573.3924133 6.486E-9 6.913E-5 -4.0689802,0.3702886,3.6986917,-4.9636427,3.1277298,-2.3567923 C01 [X(C10H14N2O1)] 0.6406665 -0.5779216 -0.1817714 @ 0.000030680 -0.000043915 0.000019709 0.000090954 -0.000150688 -0.000016168 0.000098285 0.000082578 0.000015140 -0.000029370 0.000089282 -0.000144563 0.000002983 -0.000047755 0.000186261 0.000202144 0.000127658 -0.000103961 -0.000036547 0.000020232 0.000204312 -0.000128817 0.000121876 -0.000138290 -0.000152087 -0.000082308 0.000070054 -0.000016263 0.000096844 -0.000032738 0.000058162 -0.000045280 0.000031727 -0.000076887 0.000052966 -0.000121443 -0.000001510 -0.000035532 -0.000012143 -0.000030302 -0.000045507 0.000011131 0.000014158 0.000007877 0.000064436 -0.000002264 0.000070598 -0.000044596 -0.000040508 -0.000008602 -0.000022326 -0.000019380 -0.000014783 0.000035644 -0.000035474 -0.000043065 0.000002808 0.000011131 -0.000032419 0.000009415 0.000008949 -0.000052407 -0.000013843 0.000021993 -0.000045855 0.000002876 0.000022850 -0.000004989 -0.000000201 0.000005700 -0.000021001 -0.000011248 -0.000014856 -0.000005394 -0.000001010 0.000005504 -0.000001407 0.000005134 0.000010771 0.000010996 0.000003883 164.11979999999994 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000269694 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30959.inp" -scrdir="/scratch/" chk=000269694-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 000269694 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000354 0.000096 0.119160 0.033291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.741943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.0038946928 158 368 158 48 48 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 27 27 27 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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903693 0.000000 6.422957 3.691673 0.000000 2.484721 1.485493 4.914886 0.000000 2.483234 1.487032 4.096352 2.440456 0.000000 4.306892 1.479898 2.456409 2.472136 2.464522 0.000000 1.472693 2.472537 6.158475 1.537607 2.868486 3.814684 0.000000 1.473604 2.475262 5.536562 2.871810 1.535975 3.810473 2.407759 0.000000 5.298211 2.507179 1.369836 3.812824 3.116864 1.525017 4.948866 4.443205 0.000000 5.434402 2.931875 2.442833 4.285502 3.467152 2.569044 5.094095 4.439359 1.417792 0.000000 6.706143 4.321426 2.837532 5.695823 4.669769 3.851261 6.453603 5.583612 2.438056 1.411395 0.000000 7.479810 4.812484 1.365671 6.127387 5.103768 3.716052 7.269863 6.443274 2.343342 2.768060 2.427269 0.000000 7.651130 5.115692 2.447388 6.504507 5.387997 4.308908 7.447304 6.509827 2.785396 2.435261 1.414886 1.413215 0.000000 3.433602 2.122174 5.078243 1.107010 3.397189 2.688944 2.173319 3.861260 3.986667 4.423401 5.811480 6.267876 6.626712 0.000000 2.770636 2.165025 5.153959 1.118956 2.751396 2.791442 2.175588 3.311637 4.268981 5.008524 6.398331 6.457840 7.036122 1.800565 0.000000 2.772731 2.158632 4.320743 2.744298 1.118674 2.773762 3.307824 2.178619 3.612532 4.278911 5.441442 5.425623 5.946584 3.758014 2.581062 0.000000 3.432863 2.123617 3.604770 3.396537 1.105859 2.674379 3.858512 2.172909 2.744710 2.930520 3.920092 4.400043 4.573640 4.226461 3.764039 1.797560 0.000000 4.605518 2.177052 2.520949 2.911815 2.702981 1.115913 4.303341 4.166550 2.146238 3.426822 4.566183 3.874869 4.751929 3.269191 2.791348 2.547382 2.937852 0.000000 4.819505 2.102874 2.952043 2.565737 3.394791 1.109040 4.005917 4.574743 2.147719 3.055686 4.295453 4.162858 4.752508 2.308282 2.915718 3.696198 3.724662 1.782689 0.000000 2.062358 3.437915 7.067104 2.191910 3.851660 4.649793 1.102614 3.335021 5.902378 6.124090 7.499021 8.233760 8.472907 2.559339 2.479533 4.095569 4.891794 5.032732 4.687126 0.000000 2.122705 2.745891 6.310363 2.177105 3.280198 4.099749 1.111695 2.682115 4.997662 4.845059 6.132698 7.293664 7.270145 2.482005 3.096004 3.994905 4.075252 4.815041 4.226087 1.810751 0.000000 2.123165 2.751879 5.690629 3.286939 2.176757 4.099254 2.683623 1.111762 4.486345 4.133744 5.184448 6.448914 6.280533 4.080834 4.001253 3.098752 2.484005 4.692900 4.786542 3.669709 2.476101 0.000000 2.062268 3.440628 6.124710 3.853398 2.191548 4.643176 3.334120 1.102411 5.169278 5.181110 6.192792 6.958934 7.031331 4.893558 4.097128 2.485728 2.560656 4.830901 5.504670 4.113298 3.668605 1.810181 0.000000 4.776611 2.589322 3.411341 3.807128 3.215685 2.759899 4.363870 3.868669 2.165401 1.094253 2.201576 3.860703 3.446196 3.935689 4.699586 4.200410 2.883477 3.769137 3.164427 5.397967 3.947813 3.379173 4.709412 0.000000 7.119351 4.991462 3.933154 6.318884 5.294955 4.746318 6.882298 5.971689 3.437819 2.181918 1.095623 3.429425 2.185628 6.414414 7.125626 6.174271 4.536077 5.544823 5.148737 7.933496 6.406024 5.388534 6.553971 2.554273 0.000000 8.385157 5.738075 2.089952 7.002412 5.966938 4.546029 8.210027 7.359216 3.316007 3.863850 3.432317 1.096450 2.187866 7.140826 7.217417 6.145265 5.263806 4.499537 4.947099 9.143872 8.303655 7.441915 7.808609 4.955660 4.354521 0.000000 8.658808 6.190584 3.425718 7.587904 6.399195 5.402048 8.491459 7.464525 3.879354 3.439723 2.194490 2.181174 1.094693 7.700058 8.128337 6.954959 5.522624 5.812269 5.821088 9.528498 8.268519 7.181097 7.924905 4.375797 2.542280 2.527473 0.000000 C10H14N2O 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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,13,10,12,4,5,7,8,6,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.2/rA:27ONN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s3s6;s9;s10;s3;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1080013 0.3840009 0.3640008 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= 5671 NPrTT= 28756 LenC2= 5298 LenP2D= 18201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.239865390704 -573.290551231111 -0.050685840407 -573.380906438150 -0.090355207039 -573.386597583921 -0.005691145771 -573.392057386725 -0.005459802804 -573.392443959190 -0.000386572465 -573.392482824949 -0.000038865759 -573.392486454752 -0.000003629803 -573.392501227562 -0.000014772811 -573.392501494469 -0.000000266906 -573.392501433354 0.000000061114 -573.392501585877 -0.000000152522 -573.392501591032 -0.000000005155 -573.392501591233 -0.000000000201 -573.392501591240 -0.000000000007 -573.392501591252 -0.000000000013 -573.392501591 16 5.705635948638e+02 -2.891271888851e+03 9.693118977036e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.01D+02 8.16D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 4.84D+01 1.61D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.33D-01 4.96D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 6.45D-05 7.08D-04. 48 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 6.02D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 5.03D-13 6.39D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.54D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.901 -9.438 108.582 -10.299 -9.523 91.912 241.561 -20.597 202.308 -22.814 -36.011 165.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162.400S 2018-02-27T11:49:51.000+01:00 -18.75764 -13.99822 -13.99804 -9.94563 -9.93929 -9.93866 -9.93796 -9.92627 -9.92567 -9.92421 -9.92072 -9.91832 -9.91293 -0.93092 -0.86768 -0.84163 -0.73150 -0.71005 -0.69852 -0.65328 -0.59435 -0.58732 -0.57072 -0.54231 -0.50332 -0.46741 -0.45061 -0.43302 -0.42525 -0.42013 -0.41432 -0.40652 -0.38923 -0.37199 -0.36508 -0.35968 -0.34968 -0.34426 -0.33245 -0.32109 -0.31549 -0.30439 -0.25929 -0.25603 -0.23472 -0.20462 -0.20173 -0.17409 -0.06233 -0.05087 0.05145 0.07531 0.08861 0.09475 0.10219 0.10597 0.11633 0.12116 0.12670 0.13328 0.13656 0.14245 0.14705 0.15844 0.17214 0.17321 0.17511 0.18681 0.19766 0.19856 0.20477 0.20745 0.21303 0.22435 0.23287 0.23959 0.25821 0.27430 0.28340 0.28647 0.30630 0.31173 0.31484 0.32859 0.34051 0.34389 0.34994 0.35262 0.36407 0.37017 0.37587 0.37761 0.38501 0.39792 0.40247 0.40463 0.43000 0.43957 0.44799 0.47837 0.48645 0.50064 0.51563 0.54092 0.57161 0.58072 0.60023 0.61506 0.65590 0.66207 0.68460 0.71227 0.73507 0.76119 0.82652 0.84256 0.87708 0.88647 0.89536 0.90193 0.91294 0.91813 0.94311 0.97317 0.98025 0.99453 1.01870 1.03893 1.07568 1.07775 1.11324 1.11469 1.13633 1.14949 1.16870 1.18260 1.19134 1.22926 1.28316 1.36108 1.40218 1.48012 1.49496 1.52987 1.70847 22.34480 22.46873 22.49963 22.54436 22.55317 22.59267 22.62343 22.64822 22.65862 22.73094 31.52843 31.53963 41.52445 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 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.246697 -0.111266 -0.029045 -0.337138 -0.343173 -0.414317 -0.318242 -0.320611 0.097868 -0.314014 -0.190957 -0.368238 -0.177437 0.210721 0.194108 0.202340 0.223204 0.223742 0.225733 0.214505 0.190518 0.189889 0.216247 0.275216 0.237438 0.239500 0.230105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.246697 -0.111266 -0.029045 0.067691 0.082371 0.035158 0.086781 0.085525 0.097868 -0.038798 0.046482 -0.128738 0.052668 0.00000 -5.54394009e-01 3.97507191e-01 -5.58684872e-01 1.52900555e+02 -9.43836560e+00 1.08581701e+02 -1.02987936e+01 -9.52321455e+00 9.19120252e+01 -11.7644 -5.6932 -0.0008 -0.0007 -0.0006 15.4184 37.3162 54.1665 68.1750 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4612 54.0088 68.0582 166.3416 191.2375 238.8912 284.5450 301.5666 318.9752 396.1126 405.8833 449.9462 467.1747 485.3463 597.1901 602.0493 626.5034 739.8485 760.8718 779.3057 805.6220 818.4995 840.6682 894.8048 911.7939 957.4448 962.8496 992.1816 1002.6236 1011.6450 1029.1570 1036.2578 1052.3896 1078.0150 1084.4813 1105.4228 1135.0417 1143.8616 1156.3754 1190.5900 1211.1735 1234.3807 1250.8461 1273.5958 1288.5626 1294.2692 1313.3962 1330.4461 1340.9398 1358.4299 1370.9534 1381.5767 1414.2739 1442.0463 1445.8344 1450.8027 1451.5582 1458.2300 1468.6750 1563.8165 1582.3114 2869.6783 2878.3396 2903.3166 2951.5072 2955.3589 2996.0591 3022.9041 3036.0333 3080.5139 3084.4286 3125.5675 3135.9201 3156.5089 3168.4969 4.0987 3.3583 4.7078 3.4804 4.1018 1.9244 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