Gaussian 09 GINC-KIMIK2026 CBGUSER 000237967 EM64L-G09RevD.01 9-Jan-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:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16255.inp" -scrdir="/scratch/" chk=000237967.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 000237967 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 4 7 18 8 26 27 5 14 15 9 10 7 8 16 17 19 20 11 21 12 22 13 23 13 24 25 1.2212 1.4828 1.4012 1.0136 1.4908 1.0151 1.0154 1.5111 1.1126 1.1211 1.4006 1.4033 1.5133 1.5387 1.1096 1.1112 1.1136 1.1135 1.3988 1.0878 1.3962 1.0937 1.3979 1.0885 1.3997 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 8 8 26 2 2 2 5 5 14 4 4 9 7 7 7 8 8 16 1 1 2 3 3 3 6 6 19 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 18 18 26 27 27 5 14 15 14 15 15 9 10 10 8 16 17 16 17 17 2 6 6 6 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 120.1393 115.9318 121.4312 110.8595 110.4823 107.1508 111.25 108.4716 108.8435 111.7607 109.89 106.4683 120.6698 119.3937 119.9365 110.4035 109.7163 112.0557 110.3072 108.97 105.272 120.7152 124.3503 114.911 108.4632 114.0291 108.9878 109.5836 109.4301 106.2695 119.8739 120.3792 119.7464 119.9597 119.5141 120.5262 120.1846 119.8266 119.9888 120.1171 119.8909 119.9919 119.9279 120.0679 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 18 18 18 4 4 18 18 26 26 26 27 27 27 2 2 14 14 15 15 4 4 10 10 4 4 9 9 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 5 5 21 21 5 5 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 5 14 15 1 6 1 6 6 19 20 6 19 20 9 10 9 10 9 10 11 21 11 21 12 22 12 22 1 2 1 2 1 2 3 19 20 3 19 20 3 19 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -91.4358 145.2461 29.7907 70.8951 -52.4229 -167.8784 -7.261 174.427 -168.6042 13.0838 -75.8621 46.5331 165.0747 165.5045 -72.1002 46.4414 -105.3026 74.6744 16.1144 -163.9086 134.0851 -45.9379 -179.8329 -0.0605 0.1902 179.9626 179.9163 -0.1269 -0.1066 179.8503 -15.9279 162.3143 105.8514 -75.9064 -137.591 40.6512 177.3798 52.3195 -63.836 55.9502 -69.1101 174.7345 -59.1493 175.7904 59.6349 -0.1522 179.8032 -179.926 0.0294 -0.0158 -179.8768 -179.9722 0.1668 0.0299 179.9406 -179.9253 -0.0147 0.0543 -179.8564 179.9151 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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= 5179 LenP2D= 17479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.73D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00110 0.00261 0.00460 0.00589 0.00965 0.01500 0.01699 0.02055 0.02091 0.02102 0.02106 0.02112 0.02115 0.02118 0.02141 0.02175 0.03348 0.04239 0.04334 0.04918 0.05417 0.05572 0.06320 0.08716 0.09163 0.10195 0.12507 0.13124 0.13379 0.15739 0.15920 0.15998 0.16000 0.16007 0.16023 0.16078 0.16132 0.20787 0.21721 0.22000 0.22020 0.22117 0.22514 0.23607 0.24489 0.24728 0.25978 0.28861 0.31252 0.31388 0.31692 0.32173 0.32289 0.32456 0.32547 0.32644 0.32836 0.34403 0.34833 0.34954 0.35001 0.35082 0.35195 0.41673 0.41734 0.43989 0.44422 0.45148 0.45387 0.45618 0.45793 0.46212 0.49981 0.80952 RFO step: Lambda=-2.58980768D-09. 1 2 0.00062102 0.00000018 0.00000011 0.00000001 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 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 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 2.40281 2.78392 2.62368 1.93018 2.79099 1.93805 1.93549 2.88192 2.09308 2.09190 2.67659 2.68167 2.88841 2.92801 2.09460 2.08867 2.10204 2.09046 2.67297 2.07402 2.66736 2.07208 2.67045 2.07093 2.67542 2.07107 2.07069 2.13769 2.06655 2.07851 1.98584 1.99424 1.94929 1.97403 1.91993 1.83369 1.91729 1.93915 1.87594 2.10503 2.10289 2.07509 1.94703 1.87916 1.96538 1.89240 1.90280 1.87421 2.13216 2.13489 2.01612 1.91675 2.00395 1.88476 1.88282 1.90405 1.86927 2.10644 2.08647 2.09027 2.10395 2.08213 2.09709 2.09532 2.09262 2.09524 2.09804 2.09206 2.09307 2.08753 2.09786 2.09780 -2.13064 2.00150 -0.01275 0.97896 -1.17208 3.09685 -0.01230 3.13308 -3.12170 0.02369 -1.17161 0.95332 3.03711 2.84429 -1.31396 0.76983 -2.25066 0.91143 -0.09816 3.06393 1.97526 -1.14583 -3.11793 0.02217 0.00349 -3.13960 3.11958 -0.01605 -0.00186 -3.13749 -0.92015 2.21764 1.15418 -1.99121 -3.06629 0.07149 3.08750 0.89173 -1.13313 1.02107 -1.17470 3.08363 -1.01423 3.07319 1.04832 -0.00314 3.14126 3.13995 0.00116 -0.00011 -3.13639 3.13547 -0.00081 0.00111 -3.14054 3.13989 -0.00176 0.00049 -3.14104 3.13677 -0.00476 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00008 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00052 0.00053 0.00050 0.00032 0.00032 0.00029 -0.00001 0.00003 0.00020 0.00024 0.00021 0.00024 0.00021 0.00000 0.00002 0.00000 0.00063 0.00056 0.00062 0.00054 0.00064 0.00057 -0.00007 -0.00010 0.00000 -0.00002 0.00007 0.00006 0.00000 -0.00001 -0.00009 -0.00013 -0.00010 -0.00014 -0.00009 -0.00014 0.00011 0.00009 0.00012 0.00010 0.00008 0.00011 0.00011 0.00009 0.00012 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00004 0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00026 -0.00028 -0.00028 -0.00029 -0.00031 -0.00031 -0.00003 0.00003 0.00000 0.00006 -0.00016 -0.00017 -0.00018 -0.00028 -0.00029 -0.00030 0.00026 0.00027 0.00027 0.00027 0.00029 0.00030 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00017 -0.00022 -0.00019 -0.00025 -0.00013 -0.00019 0.00003 0.00003 0.00005 0.00005 0.00005 0.00007 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00007 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00009 0.00012 0.00010 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00026 0.00026 0.00022 0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00020 0.00030 0.00006 0.00007 0.00003 -0.00028 -0.00027 -0.00031 0.00089 0.00082 0.00089 0.00082 0.00093 0.00086 -0.00007 -0.00011 -0.00001 -0.00004 0.00007 0.00008 0.00000 0.00001 -0.00025 -0.00035 -0.00029 -0.00039 -0.00023 -0.00033 0.00014 0.00013 0.00017 0.00015 0.00013 0.00018 0.00012 0.00010 0.00015 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 2.40278 2.78394 2.62371 1.93018 2.79092 1.93802 1.93545 2.88192 2.09308 2.09189 2.67658 2.68169 2.88843 2.92805 2.09459 2.08866 2.10205 2.09047 2.67298 2.07402 2.66735 2.07208 2.67044 2.07093 2.67544 2.07107 2.07069 2.13766 2.06659 2.07850 1.98593 1.99436 1.94939 1.97401 1.91993 1.83367 1.91730 1.93913 1.87598 2.10507 2.10285 2.07509 1.94703 1.87918 1.96537 1.89237 1.90279 1.87426 2.13216 2.13490 2.01611 1.91678 2.00396 1.88477 1.88281 1.90406 1.86923 2.10644 2.08648 2.09026 2.10395 2.08211 2.09711 2.09532 2.09261 2.09525 2.09804 2.09207 2.09306 2.08753 2.09787 2.09778 -2.13038 2.00176 -0.01253 0.97898 -1.17206 3.09683 -0.01234 3.13314 -3.12149 0.02399 -1.17155 0.95339 3.03715 2.84401 -1.31423 0.76952 -2.24977 0.91225 -0.09728 3.06474 1.97620 -1.14497 -3.11801 0.02206 0.00348 -3.13964 3.11966 -0.01597 -0.00186 -3.13749 -0.92040 2.21729 1.15389 -1.99160 -3.06652 0.07117 3.08764 0.89186 -1.13296 1.02123 -1.17456 3.08381 -1.01411 3.07329 1.04847 -0.00313 3.14124 3.13999 0.00118 -0.00011 -3.13637 3.13546 -0.00079 0.00111 -3.14056 3.13991 -0.00176 0.00050 -3.14102 3.13675 -0.00477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002665 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.438638e-09 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 4 7 18 8 26 27 5 14 15 9 10 7 8 16 17 19 20 11 21 12 22 13 23 13 24 25 1.2715 1.4732 1.3884 1.0214 1.4769 1.0256 1.0242 1.525 1.1076 1.107 1.4164 1.4191 1.5285 1.5494 1.1084 1.1053 1.1124 1.1062 1.4145 1.0975 1.4115 1.0965 1.4131 1.0959 1.4158 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 8 8 26 2 2 2 5 5 14 4 4 9 7 7 7 8 8 16 1 1 2 3 3 3 6 6 19 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 18 18 26 27 27 5 14 15 14 15 15 9 10 10 8 16 17 16 17 17 2 6 6 6 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 122.4809 118.4046 119.0897 113.7804 114.2614 111.6863 113.1036 110.0042 105.0624 109.8525 111.1048 107.4834 120.6093 120.4867 118.8938 111.5566 107.6682 112.6079 108.4268 109.0224 107.3843 122.1639 122.3203 115.5154 109.8219 114.818 107.989 107.8774 109.0942 107.101 120.6901 119.5461 119.7638 120.5475 119.2971 120.1545 120.0532 119.8982 120.0483 120.2087 119.8663 119.9242 119.6064 120.1986 120.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 18 18 18 4 4 18 18 26 26 26 27 27 27 2 2 14 14 15 15 4 4 10 10 4 4 9 9 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 5 5 21 21 5 5 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 5 14 15 1 6 1 6 6 19 20 6 19 20 9 10 9 10 9 10 11 21 11 21 12 22 12 22 1 2 1 2 1 2 3 19 20 3 19 20 3 19 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -122.0769 114.6777 -0.7306 56.0901 -67.1552 177.4364 -0.705 179.5125 -178.86 1.3576 -67.1283 54.6213 174.0138 162.9657 -75.2846 44.1078 -128.9534 52.2209 -5.6243 175.55 113.1743 -65.6513 -178.6444 1.2702 0.1997 -179.8857 178.7388 -0.9195 -0.1068 -179.7651 -52.7206 127.0615 66.1297 -114.0882 -175.6857 4.0963 176.9007 51.0924 -64.9237 58.5032 -67.3051 176.6788 -58.1111 176.0806 60.0644 -0.1798 179.9811 179.9057 0.0667 -0.0061 -179.702 179.6493 -0.0466 0.0639 -179.9397 179.9027 -0.1009 0.0282 -179.9682 179.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280919 0.000000 4.253742 4.901373 0.000000 2.783083 1.482807 6.259392 0.000000 3.509208 2.471117 6.951299 1.511117 0.000000 2.422153 2.457583 2.458295 3.844142 4.560817 0.000000 1.221177 1.401196 3.802921 2.499702 3.318491 1.513298 0.000000 2.793030 3.762528 1.490812 4.996016 5.752526 1.538740 2.506274 0.000000 4.867811 3.445884 8.016443 2.530703 1.400629 5.604517 4.517752 6.927467 0.000000 3.336889 3.162974 6.839931 2.516812 1.403312 4.665091 3.468004 5.627871 2.427507 0.000000 5.818276 4.637697 8.867921 3.813129 2.422841 6.553893 5.548584 7.837817 1.398806 2.797678 0.000000 4.615595 4.430011 7.820691 3.802593 2.423916 5.770672 4.733157 6.717182 2.799510 1.396152 2.421902 0.000000 5.716811 5.039548 8.781836 4.310341 2.799292 6.627235 5.639480 7.747682 2.424244 2.422722 1.397871 1.399717 0.000000 3.727550 2.117096 6.947442 1.112630 2.183587 4.543521 3.336051 5.747403 2.662047 3.437293 4.051222 4.595482 4.841022 0.000000 2.415047 2.128260 6.362455 1.121121 2.166364 4.106325 2.618622 4.968881 3.335619 2.734339 4.504993 4.079715 4.803142 1.789438 0.000000 3.053240 2.863449 2.678684 4.209051 4.587951 1.109620 2.157387 2.187260 5.504264 4.568982 6.273414 5.470914 6.260383 4.962052 4.640695 0.000000 3.236152 2.654034 2.684517 4.118404 5.004753 1.111174 2.188067 2.171186 5.893379 5.373832 6.943872 6.507258 7.214017 4.573630 4.501375 1.765079 0.000000 3.186063 1.013634 5.008811 2.130896 2.844918 2.628649 2.114734 4.112173 3.467439 3.677544 4.621785 4.778993 5.174731 2.441990 3.013935 2.800525 2.534008 0.000000 2.558133 4.073535 2.194200 5.106648 5.680051 2.180912 2.691604 1.113555 6.938378 5.294279 7.729646 6.297267 7.452373 5.999048 4.945583 2.584884 3.093755 4.576878 0.000000 2.893708 3.969628 2.131380 5.097182 6.079364 2.178920 2.781855 1.113548 7.292124 6.071709 8.321485 7.276045 8.316347 5.737023 4.910118 3.102547 2.499195 4.425418 1.781790 0.000000 5.377365 3.624643 8.354340 2.745427 2.164725 5.914035 4.891269 7.309031 1.087779 3.416132 2.156348 3.887273 3.407520 2.427875 3.640381 5.893209 6.006465 3.477414 7.466708 7.588984 0.000000 2.544420 3.115916 6.207254 2.708461 2.162792 4.204958 2.983739 4.923791 3.415379 1.093700 3.891349 2.167168 3.417399 3.769806 2.583998 4.226865 5.049876 3.828372 4.455638 5.328879 4.316265 0.000000 6.850220 5.497343 9.761251 4.686637 3.408670 7.445850 6.505632 8.789343 2.157836 3.886220 1.088543 3.408661 2.158726 4.736317 5.432474 7.126716 7.745074 5.352492 8.736644 9.278331 2.479937 4.979890 0.000000 4.961042 5.184479 8.012860 4.672094 3.410627 6.187061 5.236237 6.946187 3.888398 2.156421 3.408709 1.088889 2.160705 5.550778 4.798386 5.833823 7.039196 5.593395 6.371728 7.556048 4.976159 2.494327 4.308114 0.000000 6.695658 6.093580 9.621088 5.398486 3.887447 7.559782 6.642486 8.645228 3.410205 3.408140 2.159248 2.160230 1.088156 5.909417 5.868582 7.105710 8.171935 6.187110 8.296154 9.269312 4.305128 4.316180 2.487153 2.488174 0.000000 4.602685 5.224608 1.015111 6.569187 7.056234 2.797739 4.146738 2.081034 8.072874 6.817711 8.787700 7.651193 8.598768 7.330717 6.745795 2.609039 3.182101 5.268391 2.433746 2.973737 8.489296 6.219028 9.666119 7.759585 9.358286 0.000000 4.831354 5.729287 1.015402 7.034890 7.786596 3.341886 4.559284 2.076766 8.908549 7.624775 9.775570 8.622265 9.648214 7.720114 7.021366 3.662991 3.544784 5.913901 2.575362 2.347404 9.254867 6.906657 10.694442 8.754468 10.485912 1.633830 0.000000 1.8888358 0.3249689 0.3094106 -9.91756 -9.90901 -9.90251 -9.90196 -9.90113 -9.90044 -9.90026 -9.89560 -0.96870 -0.83854 -0.80192 -0.78118 -0.70490 -0.68086 -0.67690 -0.62084 -0.56112 -0.54872 -0.52741 -0.52086 -0.46887 -0.45777 -0.43619 -0.42071 -0.41133 -0.40605 -0.40226 -0.37926 -0.37430 -0.37163 -0.34123 -0.33739 -0.33405 -0.32252 -0.32010 -0.30500 -0.29735 -0.29446 -0.23071 -0.22732 -0.20898 -0.20583 -0.17629 -0.03740 -0.03393 -0.01145 0.05741 0.07009 0.09717 0.10274 0.10397 0.11158 0.12767 0.13447 0.13997 0.14699 0.15132 0.15681 0.16155 0.16577 0.17056 0.18151 0.19003 0.19468 0.21671 0.22365 0.23242 0.23772 0.25343 0.26985 0.27492 0.28184 0.29093 0.29559 0.30711 0.31802 0.32852 0.33214 0.34311 0.35269 0.35778 0.37086 0.37520 0.38806 0.39618 0.40336 0.40475 0.41665 0.42459 0.43358 0.44207 0.45778 0.46354 0.48416 0.50392 0.51226 0.51908 0.54278 0.56543 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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 -18.73090 -14.01619 -13.97097 -9.99458 -9.93295 -9.91756 -9.90901 -9.90251 -9.90196 -9.90113 -9.90044 -9.90026 -9.89560 -0.96870 -0.83854 -0.80192 -0.78118 -0.70490 -0.68086 -0.67690 -0.62084 -0.56112 -0.54872 -0.52741 -0.52086 -0.46887 -0.45777 -0.43619 -0.42071 -0.41133 -0.40605 -0.40226 -0.37926 -0.37430 -0.37163 -0.34123 -0.33739 -0.33405 -0.32252 -0.32010 -0.30500 -0.29735 -0.29446 -0.23071 -0.22732 -0.20898 -0.20583 -0.17629 -0.03740 -0.03393 -0.01145 0.05741 0.07009 0.09717 0.10274 0.10397 0.11158 0.12767 0.13447 0.13997 0.14699 0.15132 0.15681 0.16155 0.16577 0.17056 0.18151 0.19003 0.19468 0.21671 0.22365 0.23242 0.23772 0.25343 0.26985 0.27492 0.28184 0.29093 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-0.14742 0.21026 -0.41665 -0.30644 -0.37693 0.06323 -0.07337 0.30841 -0.27520 0.10120 -0.17580 -0.57464 -0.15622 1.14828 0.40230 0.53134 -0.04942 -0.15051 -0.76546 0.19471 0.64025 0.51073 -0.65377 1.27539 0.86043 -0.67917 -0.46817 -0.22605 -0.03365 -0.13906 0.02780 -0.03284 -0.14701 0.02215 -0.17150 -0.03613 -0.08271 -0.20824 -0.37621 0.07200 0.17070 -0.04423 -0.00015 -0.03509 -0.01798 -0.06652 0.00162 -0.00400 -0.00176 -0.00462 -0.02534 0.00040 -0.00671 -0.00177 -0.07727 0.01745 -0.00744 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 1.13241 0.85928 0.96669 0.84518 1.24704 1.10449 1.06869 0.42626 0.35722 0.24403 1.15922 0.83108 0.82764 0.71580 1.00171 1.09750 0.99752 0.20661 0.32827 0.19348 1.15942 0.83102 0.84501 0.78708 0.92875 1.12714 0.99818 0.16961 0.43023 0.27311 1.17427 0.81421 0.72462 0.72908 0.80904 0.93044 0.91034 0.06735 0.22263 0.19663 1.17439 0.81398 0.75986 0.34904 0.87583 0.91449 0.80683 -0.07683 -0.20914 0.10176 1.17424 0.81415 0.72591 0.63747 0.87441 0.92180 0.89315 0.09598 0.21474 0.17015 1.17452 0.81412 0.79238 0.23448 0.85768 0.78058 0.86023 0.06650 0.08622 0.06775 1.17435 0.81433 0.73063 0.62873 0.82882 0.92772 0.85833 0.09801 0.24265 0.10661 1.17437 0.81405 0.75266 0.53250 0.88544 0.93479 0.80976 0.09623 0.22287 0.21134 1.17436 0.81401 0.75362 0.54935 0.90320 0.91658 0.80919 0.16045 0.06105 0.22747 1.17439 0.81413 0.75635 0.50443 0.89391 0.91963 0.80764 0.14886 -0.01300 0.21837 1.17439 0.81411 0.75585 0.51264 0.88145 0.94065 0.79909 0.02067 0.16616 0.17584 1.17439 0.81415 0.75584 0.51744 0.89405 0.92166 0.80526 0.13862 0.03374 0.18724 0.51220 0.26479 0.49977 0.24544 0.50798 0.26406 0.50534 0.24462 0.50085 0.20607 0.51188 0.26490 0.51200 0.26503 0.52067 0.24302 0.51321 0.20773 0.51990 0.25151 0.51946 0.24949 0.51963 0.24814 0.51200 0.23508 0.51137 0.21748 -0.4164 0.1784 -2.1622 2.2092 -72.6574 -68.6232 -81.9797 -6.2938 2.5361 0.9468 1.7627 5.7969 -7.5596 -6.2938 2.5361 0.9468 -7.2657 -5.6914 8.8041 -5.8246 -47.6501 4.3438 -15.0312 2.1929 -2.8265 12.5950 -3639.9214 -515.7371 -350.5781 -159.0092 222.4708 48.2416 -21.5226 -19.1218 -7.4075 -646.4928 -767.2649 -138.5082 43.6621 -22.3322 4.6895 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:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328935 0.000000 4.386823 4.814378 0.000000 2.861278 1.473186 6.191696 0.000000 4.000607 2.501841 7.253514 1.525047 0.000000 2.455847 2.468225 2.476702 3.863847 4.813244 0.000000 1.271514 1.388393 3.836365 2.508924 3.608452 1.528483 0.000000 3.011722 3.618082 1.476930 4.891553 6.073050 1.549434 2.545057 0.000000 5.304233 3.657305 8.442364 2.555711 1.416392 6.059948 4.893204 7.273023 0.000000 4.176606 3.044831 7.334462 2.556457 1.419077 4.867698 3.833729 6.277546 2.441789 0.000000 6.447687 4.840909 9.534763 3.858868 2.460080 7.119731 6.036219 8.440382 1.414472 2.824134 0.000000 5.552688 4.392045 8.564293 3.855951 2.458093 6.131798 5.209579 7.594594 2.820969 1.411505 2.445038 0.000000 6.555278 5.141152 9.592211 4.369971 2.845104 7.153774 6.170923 8.584366 2.449441 2.451066 1.413141 1.415773 0.000000 3.560046 2.124490 6.592329 1.107610 2.167912 4.457154 3.196995 5.281134 2.630699 3.462867 4.042899 4.625338 4.860395 0.000000 2.327245 2.059924 6.284403 1.106985 2.183334 4.024468 2.508577 4.892037 3.246326 2.917057 4.469042 4.232659 4.868482 1.785759 0.000000 2.797693 3.135552 2.696775 4.448186 5.173709 1.108415 2.143183 2.171417 6.498512 4.918097 7.418408 6.076402 7.240303 5.213100 4.517566 0.000000 3.363920 2.563291 2.701662 4.035854 4.843353 1.105278 2.203811 2.176869 5.955083 4.957590 6.963720 6.127478 7.041256 4.517058 4.472057 1.783899 0.000000 3.231019 1.021409 4.787737 2.155257 2.812365 2.589689 2.085624 3.811330 3.769465 3.317972 4.853627 4.507458 5.162228 2.574965 2.986060 3.274919 2.234001 0.000000 2.654966 3.973099 2.190386 5.053276 6.286055 2.167081 2.695542 1.112351 7.543553 6.448235 8.725964 7.793824 8.838893 5.496131 4.804718 2.528001 3.080179 4.411419 0.000000 3.339459 3.620683 2.101003 4.794570 6.101606 2.178503 2.822984 1.106226 7.168081 6.545886 8.421480 7.894256 8.743899 4.950158 4.871729 3.083608 2.500885 3.762870 1.784585 0.000000 5.605166 3.923544 8.649123 2.757548 2.178041 6.380600 5.198781 7.441433 1.097522 3.437261 2.178670 3.918488 3.442019 2.367328 3.462609 6.973285 6.243198 4.018434 7.730118 7.173770 0.000000 3.515029 2.840703 6.610334 2.752781 2.176905 4.185657 3.248200 5.599005 3.434167 1.096496 3.920618 2.179354 3.445242 3.818950 2.886829 4.064736 4.428307 3.232005 5.696441 6.020525 4.341375 0.000000 7.429833 5.761663 10.467083 4.733217 3.449989 8.088708 7.009733 9.372321 2.178771 3.920015 1.095890 3.439922 2.179186 4.721853 5.356505 8.442269 7.876087 5.717699 9.685253 9.276508 2.505571 5.016496 0.000000 6.011057 5.085685 8.855262 4.730934 3.448814 6.496799 5.713728 7.987154 3.916922 2.175818 3.438728 1.095963 2.180281 5.594031 5.004435 6.255244 6.529600 5.193917 8.153710 8.416052 5.014443 2.508079 4.346727 0.000000 7.594208 6.206324 10.559326 5.465711 3.940866 8.141239 7.214401 9.601239 3.443552 3.444163 2.180692 2.183025 1.095763 5.935623 5.942345 8.161912 7.997315 6.179394 9.864635 9.791871 4.348000 4.350957 2.513054 2.513612 0.000000 4.627607 5.252127 1.025572 6.629503 7.578106 2.789010 4.178160 2.110609 8.838493 7.470679 9.849659 8.638163 9.763394 7.164832 6.660014 2.580860 3.124996 5.262486 2.521925 2.989020 9.155510 6.642967 10.828547 8.804443 10.687984 0.000000 5.093053 5.591206 1.024215 6.920952 8.073857 3.386911 4.633036 2.115058 9.219676 8.250556 10.365655 9.509184 10.498955 7.211036 6.988011 3.699514 3.571529 5.569342 2.646503 2.362850 9.340116 7.556153 11.267706 9.838203 11.484379 1.696206 0.000000 2.3157981 0.2773387 0.2694586 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= 154 154 154 154 154 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 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= 5098 LenP2D= 17112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.00D-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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.157371524351 -573.145349459490 0.012022064861 -573.335565098401 -0.190215638911 -573.297639897872 0.037925200529 -573.419666190006 -0.122026292134 -573.433593730138 -0.013927540132 -573.433836636521 -0.000242906382 -573.433910613419 -0.000073976899 -573.433919117808 -0.000008504388 -573.433769260459 0.000149857348 -573.433769323320 -0.000000062861 -573.433769460779 -0.000000137459 -573.433769488502 -0.000000027723 -573.433769495572 -0.000000007070 -573.433769495682 -0.000000000110 -573.433769495737 -0.000000000055 -573.433769495742 -0.000000000005 -573.433769496 17 5.710151836661e+02 -2.828245561923e+03 9.377711634742e+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. -1.63838114e-01 7.01731536e-02 -8.50687469e-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 -0.002211424 -0.035124623 0.059619981 -0.002276252 -0.003495303 0.012065395 -0.003413073 0.004369729 0.009337182 0.004805512 0.007496055 0.009891238 0.005343774 0.009545470 0.005736419 0.007638949 0.000970914 -0.004279915 -0.006925472 0.041375946 -0.053695306 0.003658881 0.001344149 -0.002382214 -0.001639299 0.003769518 -0.001396924 0.006827780 -0.006468644 0.005245554 -0.008230437 0.004206274 -0.006429017 0.000643219 -0.009876121 0.001533030 -0.008035521 -0.006017302 -0.003464514 0.000082810 -0.004171007 -0.001990220 0.002732914 0.000673670 -0.011800287 -0.000205426 -0.002148030 0.001245291 -0.001411063 -0.002242189 0.002794431 0.004623402 0.001959433 -0.007103079 -0.000453333 0.001769492 -0.000574556 -0.001685096 -0.002455779 -0.005081851 0.000476674 0.006430263 -0.000387670 0.000832727 0.000244299 0.001178196 -0.004130726 0.001764412 -0.002693433 -0.000135590 -0.004695588 0.001072652 -0.004156862 -0.002935550 -0.001680485 -0.005672905 -0.007150904 -0.011549867 0.012915835 0.000861414 0.004789969 0.059619981 0.011891536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.443474807053 -573.443511047349 -0.000036240295 -573.443511034665 0.000000012684 -573.443511144123 -0.000000109458 -573.443511241146 -0.000000097024 -573.443511245596 -0.000000004450 -573.443511245877 -0.000000000281 -573.443511245904 -0.000000000027 -573.443511245902 0.000000000003 -573.443511246 9 5.705270733762e+02 -2.790831089074e+03 9.192745374810e+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. (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 -18.726540 -14.026674 -13.972501 -9.996078 -9.936249 -9.921747 -9.918670 -9.909714 -9.909021 -9.908912 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0.798071 0.818246 0.836756 0.898724 0.905741 0.924647 0.930919 0.944682 0.953544 0.973055 0.974744 0.979210 1.015379 1.028955 1.070000 1.087879 1.100379 1.134623 1.141889 1.162596 1.190983 1.239353 1.255948 1.282315 1.325616 1.428191 1.451400 1.484108 1.700753 22.302955 22.416501 22.527413 22.553124 22.568899 22.614676 22.643347 22.657216 22.680817 22.772932 31.462118 31.484003 41.564979 29.117786 22.045781 22.050171 15.958242 15.957397 15.960417 15.955655 15.955990 15.955369 15.955615 15.956344 15.954809 15.955874 2.438436 2.091357 1.773456 1.517406 1.568244 1.584088 1.608159 1.606488 1.557601 1.435838 1.467310 1.557025 1.108069 1.163917 1.213655 1.337522 1.357432 1.317364 1.210729 1.493559 1.216759 1.328172 1.323353 1.419109 1.854756 1.085174 1.416921 1.378408 1.371498 1.405913 1.363662 1.153143 1.880123 2.160514 1.718925 1.412532 1.417688 2.120129 1.191027 1.267098 1.627685 1.178210 1.278852 1.099039 1.221043 1.159059 1.291256 1.255907 1.282438 1.345133 1.283643 1.311319 1.352715 1.343599 1.284155 1.328591 1.340551 1.145216 1.514887 1.246126 1.219515 1.479563 1.516179 1.305948 1.386571 1.385403 1.247479 1.752878 1.490013 1.812307 1.604929 1.504098 1.931574 2.041799 1.906762 1.589867 1.692745 1.958068 1.912032 2.256848 1.944398 1.539808 2.295273 2.296038 1.844120 1.998905 1.894328 2.197330 2.089464 2.767723 2.486213 2.099468 2.105049 2.195437 3.187345 2.111284 2.088904 1.952008 2.273467 2.498314 2.461517 2.399292 2.493587 2.500577 2.538329 2.950363 2.956534 2.916468 2.861484 2.979211 3.151341 2.988085 2.970577 2.802191 2.824724 2.938771 2.915841 2.754235 2.652802 2.589695 2.643788 2.677444 2.762404 2.650056 2.899347 2.786807 2.950633 2.767876 3.036892 3.286833 3.033606 5.147370 57.408944 57.407710 57.410523 57.406063 57.400863 57.400850 57.381748 57.386270 57.395607 57.381356 80.073632 80.074454 105.845181 5.705270733762D+02 PT1990.200S Tue Jan 9 12:38:38 2018 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 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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 -18.72654 -14.02667 -13.97250 -9.99608 -9.93625 -9.92175 -9.91867 -9.90971 -9.90902 -9.90891 -9.90854 -9.90631 -9.90335 -0.93955 -0.84224 -0.79799 -0.77811 -0.70585 -0.67954 -0.67626 -0.62504 -0.56230 -0.54880 -0.53192 -0.52803 -0.47184 -0.45526 -0.43686 -0.42918 -0.41579 -0.40115 -0.39740 -0.37924 -0.37677 -0.37261 -0.35181 -0.34206 -0.33269 -0.32084 -0.31718 -0.30782 -0.30065 -0.29312 -0.23085 -0.22910 -0.21230 -0.19945 -0.17291 -0.04299 -0.04054 -0.01762 0.05575 0.06593 0.08960 0.09431 0.10741 0.11672 0.12390 0.12826 0.12994 0.13741 0.14619 0.15162 0.15406 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1.18261 0.39263 -0.16570 -0.36795 -0.01724 -0.55149 -0.01574 0.28992 1.00615 1.51057 0.36371 -0.57035 -0.53076 0.35378 0.02267 0.03616 0.01716 0.06229 -0.01320 -0.06755 -0.12501 -0.20328 -0.10554 0.25699 0.18847 0.19344 -0.03470 -0.02830 0.08502 -0.08351 0.01345 -0.01111 -0.06979 0.00151 -0.00074 -0.00299 -0.00257 -0.02637 -0.00743 0.00315 -0.00372 -0.06360 0.03018 -0.00154 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 1.13252 0.85921 0.97212 0.85643 1.24865 1.09622 1.03397 0.45027 0.40693 0.22116 1.15920 0.83113 0.82756 0.70615 1.00046 1.12409 0.97668 0.19126 0.39996 0.15804 1.15930 0.83122 0.83192 0.76460 0.95507 0.94626 1.17510 0.22035 0.16831 0.52409 1.17425 0.81420 0.72664 0.70305 0.81091 0.92433 0.92413 0.05185 0.21311 0.17487 1.17442 0.81402 0.75739 0.38753 0.88912 0.91531 0.77404 -0.12012 -0.26278 0.18561 1.17427 0.81416 0.72725 0.64458 0.86430 0.91704 0.89664 0.09160 0.20881 0.16386 1.17458 0.81413 0.79206 0.25474 0.85079 0.75055 0.86762 0.07520 0.13317 0.03332 1.17435 0.81436 0.73218 0.61445 0.80548 0.91497 0.89590 0.06264 0.19910 0.16598 1.17440 0.81407 0.75170 0.55394 0.90307 0.93276 0.77496 0.08758 0.21102 0.24039 1.17439 0.81404 0.75201 0.55689 0.91953 0.91997 0.77243 0.14225 0.09206 0.22551 1.17442 0.81416 0.75611 0.51894 0.91270 0.92184 0.76791 0.10878 0.01179 0.23039 1.17442 0.81414 0.75602 0.52113 0.89860 0.93887 0.76524 -0.01554 0.14895 0.22262 1.17442 0.81418 0.75576 0.53020 0.91711 0.91329 0.77106 0.12974 -0.00007 0.23586 0.51398 0.26128 0.50135 0.23178 0.50798 0.26977 0.51185 0.26484 0.49543 0.20377 0.51228 0.25468 0.51618 0.27352 0.51610 0.25270 0.51462 0.23819 0.51608 0.25741 0.51599 0.25732 0.51580 0.25476 0.50280 0.23434 0.50256 0.21852 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 -0.277459 -0.374527 -0.576210 -0.517329 0.485463 -0.502507 0.253846 -0.379412 -0.443872 -0.369070 -0.217046 -0.224471 -0.241549 0.224748 0.266868 0.222254 0.223312 0.300800 0.233039 0.210304 0.231200 0.247187 0.226513 0.226694 0.229439 0.262860 0.278924 0.00000 -5.02244582e-02 2.30767918e-01 -9.76078630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1277 0.5866 -2.4809 2.5525 -63.0565 -69.4040 -88.7544 -1.7961 0.1484 0.9405 10.6818 4.3343 -15.0161 -1.7961 0.1484 0.9405 50.0377 -1.7356 7.0352 -5.8256 -11.0912 -4.1076 -24.1735 6.4469 0.6626 0.0570 -3713.7631 -402.3194 -349.4769 16.5660 82.3695 58.8230 -20.1352 -62.6994 -27.6708 -741.0297 -972.0437 -133.5626 -0.5743 -20.3949 37.9524 0 -573.4435112 4.824E-9 5.938E-6 7.9416416,3.2224385,-11.1640801,-1.3353654,0.1103493,0.6992716 C01 [X(C10H14N2O1)] -0.0502245 0.2307679 -0.9760786 @ -0.000002047 -0.000001436 -0.000011159 -0.000005191 0.000006012 -0.000006938 0.000005446 0.000004559 0.000021955 -0.000001122 0.000000446 0.000008535 0.000002936 0.000008362 0.000002222 -0.000009137 -0.000006359 -0.000012211 -0.000000732 -0.000003421 0.000018362 0.000014776 -0.000005407 -0.000010965 0.000003343 -0.000002887 -0.000002110 -0.000005495 -0.000009767 -0.000002363 -0.000003968 -0.000003136 -0.000002107 0.000005190 -0.000000117 -0.000005451 -0.000001360 0.000003171 -0.000003675 -0.000001919 -0.000001130 0.000009099 -0.000000239 -0.000007955 -0.000002371 0.000003942 0.000005095 0.000000564 0.000001627 0.000006205 0.000003798 0.000001300 -0.000003256 0.000002357 -0.000001282 -0.000000962 0.000002996 0.000000662 0.000000637 0.000006735 -0.000001086 -0.000000201 0.000005486 0.000002113 0.000000059 -0.000003682 0.000000622 0.000001154 0.000001593 -0.000000268 -0.000000852 -0.000007252 0.000000732 -0.000000965 -0.000004846 -0.000001797 0.000010612 -0.000004512 -0.000007047 0.000001541 -0.000004061 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000237967 EM64L-G09RevD.01 9-Jan-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:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17039.inp" -scrdir="/scratch/" chk=000237967-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 000237967 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| 0.000101 0.000025 0.042408 0.017505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.404617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.5859762263 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:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328935 0.000000 4.386823 4.814379 0.000000 2.861278 1.473185 6.191696 0.000000 4.000606 2.501841 7.253514 1.525047 0.000000 2.455846 2.468225 2.476702 3.863848 4.813244 0.000000 1.271514 1.388393 3.836365 2.508924 3.608452 1.528483 0.000000 3.011722 3.618082 1.476930 4.891553 6.073050 1.549434 2.545057 0.000000 5.304232 3.657304 8.442364 2.555712 1.416392 6.059949 4.893203 7.273023 0.000000 4.176605 3.044831 7.334461 2.556457 1.419077 4.867698 3.833728 6.277545 2.441789 0.000000 6.447687 4.840908 9.534762 3.858868 2.460080 7.119731 6.036219 8.440381 1.414472 2.824134 0.000000 5.552686 4.392045 8.564292 3.855951 2.458093 6.131798 5.209578 7.594593 2.820969 1.411505 2.445039 0.000000 6.555278 5.141152 9.592211 4.369972 2.845104 7.153774 6.170923 8.584365 2.449441 2.451067 1.413141 1.415774 0.000000 3.560047 2.124490 6.592329 1.107610 2.167913 4.457155 3.196995 5.281135 2.630699 3.462867 4.042898 4.625338 4.860395 0.000000 2.327245 2.059924 6.284403 1.106985 2.183333 4.024468 2.508577 4.892036 3.246326 2.917057 4.469041 4.232658 4.868482 1.785759 0.000000 2.797692 3.135553 2.696775 4.448186 5.173708 1.108415 2.143182 2.171417 6.498512 4.918097 7.418408 6.076401 7.240304 5.213101 4.517566 0.000000 3.363920 2.563291 2.701662 4.035854 4.843353 1.105279 2.203811 2.176869 5.955083 4.957590 6.963720 6.127478 7.041256 4.517058 4.472057 1.783899 0.000000 3.231018 1.021409 4.787737 2.155257 2.812365 2.589688 2.085623 3.811329 3.769465 3.317972 4.853627 4.507458 5.162228 2.574965 2.986060 3.274919 2.234001 0.000000 2.654966 3.973099 2.190386 5.053275 6.286055 2.167081 2.695542 1.112350 7.543552 6.448234 8.725963 7.793823 8.838893 5.496131 4.804717 2.528000 3.080179 4.411418 0.000000 3.339459 3.620683 2.101004 4.794570 6.101606 2.178503 2.822984 1.106227 7.168080 6.545885 8.421479 7.894256 8.743899 4.950158 4.871729 3.083609 2.500885 3.762870 1.784585 0.000000 5.605166 3.923544 8.649123 2.757548 2.178042 6.380601 5.198781 7.441433 1.097522 3.437261 2.178669 3.918487 3.442019 2.367327 3.462609 6.973285 6.243198 4.018434 7.730118 7.173770 0.000000 3.515027 2.840703 6.610333 2.752781 2.176904 4.185656 3.248199 5.599004 3.434167 1.096495 3.920618 2.179353 3.445243 3.818950 2.886828 4.064735 4.428307 3.232005 5.696440 6.020524 4.341374 0.000000 7.429832 5.761662 10.467082 4.733217 3.449989 8.088708 7.009732 9.372320 2.178770 3.920015 1.095890 3.439922 2.179185 4.721852 5.356504 8.442269 7.876087 5.717699 9.685252 9.276507 2.505570 5.016496 0.000000 6.011056 5.085685 8.855261 4.730934 3.448814 6.496799 5.713728 7.987154 3.916922 2.175818 3.438728 1.095963 2.180281 5.594031 5.004434 6.255245 6.529600 5.193917 8.153710 8.416052 5.014442 2.508079 4.346727 0.000000 7.594207 6.206323 10.559326 5.465712 3.940866 8.141239 7.214400 9.601238 3.443552 3.444163 2.180692 2.183025 1.095762 5.935623 5.942344 8.161912 7.997315 6.179394 9.864634 9.791871 4.347999 4.350958 2.513054 2.513612 0.000000 4.627608 5.252127 1.025571 6.629503 7.578106 2.789009 4.178160 2.110609 8.838493 7.470679 9.849658 8.638163 9.763394 7.164833 6.660015 2.580860 3.124997 5.262486 2.521926 2.989021 9.155510 6.642967 10.828546 8.804443 10.687984 0.000000 5.093054 5.591207 1.024216 6.920952 8.073857 3.386911 4.633037 2.115059 9.219677 8.250556 10.365655 9.509184 10.498955 7.211037 6.988011 3.699514 3.571530 5.569342 2.646504 2.362851 9.340116 7.556153 11.267705 9.838204 11.484379 1.696206 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:13,11,12,9,10,6,8,4,5,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:27O1NNCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1s2s6;s3s6;s5;s5;s9;s10;s11s12;s4;s4;s6;s6;s2;s8;s8;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3157979 0.2773388 0.2694586 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= 5098 LenP2D= 17112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.00D-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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.168307629829 -573.097153617909 0.071154011920 -573.329471667470 -0.232318049560 -573.303982140741 0.025489526729 -573.405556478598 -0.101574337857 -573.443042697406 -0.037486218808 -573.443316829005 -0.000274131599 -573.443500209901 -0.000183380896 -573.443515222890 -0.000015012989 -573.443526634843 -0.000011411953 -573.443526496655 0.000000138188 -573.443526790541 -0.000000293886 -573.443526803051 -0.000000012510 -573.443526831511 -0.000000028460 -573.443526831812 -0.000000000301 -573.443526831887 -0.000000000075 -573.443526831888 -0.000000000001 -573.443526832 17 5.705270554436e+02 -2.790831118695e+03 9.192745601935e+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=80913401. 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= 2.43D+02 7.39D+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= 5.39D+01 2.11D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.20D-01 6.66D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 3.77D-05 5.87D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.09D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 7.55D-13 7.54D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 4.81D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.919 0.478 112.910 -12.865 8.221 84.717 258.638 1.660 214.428 -41.649 24.585 164.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1026.200S Tue Jan 9 12:45:09 2018 -18.72654 -14.02668 -13.97250 -9.99609 -9.93624 -9.92175 -9.91867 -9.90971 -9.90902 -9.90891 -9.90854 -9.90630 -9.90335 -0.93955 -0.84224 -0.79799 -0.77811 -0.70585 -0.67954 -0.67626 -0.62504 -0.56230 -0.54880 -0.53192 -0.52803 -0.47184 -0.45526 -0.43686 -0.42918 -0.41579 -0.40115 -0.39740 -0.37924 -0.37677 -0.37260 -0.35181 -0.34207 -0.33269 -0.32084 -0.31718 -0.30782 -0.30065 -0.29313 -0.23085 -0.22910 -0.21230 -0.19945 -0.17292 -0.04300 -0.04054 -0.01762 0.05575 0.06592 0.08960 0.09432 0.10741 0.11672 0.12390 0.12827 0.12995 0.13741 0.14620 0.15162 0.15406 0.15774 0.17324 0.17558 0.18318 0.19491 0.20422 0.21839 0.22034 0.22853 0.24711 0.26267 0.27295 0.27720 0.28846 0.29424 0.29957 0.31677 0.32566 0.33877 0.34129 0.34747 0.35417 0.36195 0.37051 0.37639 0.38545 0.40035 0.40406 0.41497 0.41552 0.42405 0.43251 0.43581 0.46233 0.47224 0.48717 0.49803 0.50432 0.51378 0.51964 0.56954 0.59168 0.60663 0.62459 0.63093 0.64033 0.65683 0.67797 0.70210 0.71653 0.75111 0.77406 0.79806 0.81824 0.83675 0.89873 0.90574 0.92465 0.93092 0.94468 0.95354 0.97305 0.97474 0.97921 1.01533 1.02901 1.07000 1.08789 1.10037 1.13462 1.14188 1.16259 1.19099 1.23934 1.25595 1.28226 1.32560 1.42820 1.45139 1.48410 1.70074 22.30296 22.41650 22.52742 22.55313 22.56890 22.61468 22.64334 22.65722 22.68082 22.77294 31.46211 31.48400 41.56498 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 -0.277369 -0.374421 -0.576196 -0.517237 0.485491 -0.502479 0.253568 -0.379463 -0.443819 -0.369131 -0.217107 -0.224467 -0.241515 0.224693 0.266850 0.222262 0.223323 0.300796 0.233055 0.210324 0.231204 0.247196 0.226547 0.226693 0.229413 0.262863 0.278925 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 -0.277369 -0.073624 -0.034408 -0.025695 0.485491 -0.056894 0.253568 0.063916 -0.212615 -0.121935 0.009440 0.002227 -0.012102 0.00000 8.42147745e-02 1.19263758e-01 -9.93584971e-01 1.71919363e+02 4.78158457e-01 1.12910334e+02 -1.28650654e+01 8.22086891e+00 8.47169535e+01 -0.0005 0.0004 0.0006 4.6385 5.4340 12.0095 25.3471 32.1626 41.9071 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 25.1666 32.0352 41.8790 59.1999 92.5552 152.3690 210.6858 218.2933 224.5139 277.7007 310.9595 374.4413 403.4584 437.6615 496.2260 559.5630 604.9935 609.4714 617.2228 625.0160 705.0324 711.7266 754.7235 791.9936 809.9363 855.0351 883.3304 917.6014 953.6890 977.7011 990.0873 995.5863 1006.6686 1016.7153 1026.7055 1076.4202 1088.7306 1105.0264 1120.8531 1172.2906 1186.6428 1204.9406 1213.3773 1231.6678 1267.2142 1288.4320 1310.2915 1323.5878 1353.7293 1381.4751 1386.6480 1441.1944 1449.2511 1471.4352 1480.6399 1487.1562 1494.6824 1595.2603 1609.0683 1615.4215 1640.5957 2938.0671 2982.2672 2987.6699 3027.8185 3038.7794 3061.0168 3114.3782 3123.4718 3135.3000 3146.2252 3163.2516 3454.6845 3552.7388 3582.5206 4.2658 3.7706 4.5841 3.2688 2.3692 4.0950 1.2699 3.6339 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