Gaussian 09 GINC-KIMIK2019 CBGUSER 000272762 EM64L-G09RevD.01 14-Mar-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 234.14339999999987 0 1 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15592.inp" -scrdir="/scratch/" chk=000272762.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 000272762 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 11 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 11 14 9 10 14 8 9 10 7 9 12 10 13 14 19 20 17 18 21 15 22 16 23 16 24 25 26 27 28 29 30 31 1.4884 1.3605 1.2013 1.2013 1.21 1.4643 1.4458 1.4459 1.4235 1.5018 1.378 1.5018 1.378 1.5237 1.1219 1.122 1.5182 1.517 1.1129 1.4156 1.0909 1.4156 1.0909 1.3899 1.0914 1.0914 1.0959 1.0986 1.0981 1.0956 1.1003 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 11 8 8 9 7 7 9 6 6 10 5 5 5 14 14 19 2 2 5 3 3 5 1 1 1 17 17 18 6 6 15 7 7 16 1 1 4 12 12 16 13 13 15 11 11 11 26 26 27 11 11 11 29 29 30 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 9 10 10 9 12 12 10 13 13 14 19 20 19 20 20 5 6 6 5 7 7 17 18 21 18 21 21 15 22 22 16 23 23 4 8 8 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.0085 123.1954 123.1727 112.7673 109.1361 121.2149 129.649 109.1334 121.2179 129.6487 114.5918 109.4422 109.4418 107.9255 107.9892 107.1861 124.2505 131.2837 104.4379 124.2272 131.3052 104.438 102.1749 107.5692 106.986 114.4908 112.6321 112.0844 117.6929 121.448 120.8591 117.6916 121.4487 120.8597 123.0662 112.1686 124.7631 121.0915 118.8836 120.0249 121.0911 118.884 120.025 111.2337 111.1731 111.6067 108.0293 107.8402 106.7545 111.6701 111.0182 111.7373 107.5213 107.6896 106.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 14 14 14 11 11 9 9 9 10 10 10 8 8 10 10 8 8 9 9 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 5 5 19 19 20 20 1 1 1 18 18 18 21 21 21 1 1 1 17 17 17 21 21 21 6 6 22 22 7 7 23 23 12 12 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 17 18 21 4 8 14 19 20 14 19 20 2 6 2 6 3 7 3 7 10 13 10 13 2 5 2 5 15 22 15 22 3 5 3 5 16 23 16 23 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 24 16 24 15 25 15 25 13 25 13 25 158.8934 -80.2329 40.3694 -1.3062 179.1991 -83.0635 38.3021 155.4884 85.5158 -153.1186 -35.9323 -9.1139 172.6178 -178.7589 2.9727 9.175 -172.6104 178.8228 -2.9627 0.0175 179.9483 -179.9278 0.003 -179.8477 -1.7526 0.0915 178.1867 -0.0946 179.9312 179.9725 -0.0017 179.7594 1.7246 -0.1637 -178.1985 0.0912 -179.9318 -179.9938 -0.0168 -2.6175 177.898 -124.811 55.7044 119.623 -59.8616 -178.8889 -58.4525 60.6197 65.1593 -174.4043 -55.332 -64.4487 55.9877 175.06 -171.1498 68.8689 -50.4579 -58.3619 -178.3432 62.33 71.517 -48.4642 -167.7911 0.092 -179.9177 -179.9336 0.0566 -0.0935 179.9169 179.9294 -0.0602 0.002 179.9915 -179.9881 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8204 LenP2D= 27010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.55D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00455 0.00520 0.00607 0.00841 0.00911 0.01096 0.01178 0.01612 0.01713 0.01988 0.02046 0.02064 0.02126 0.02196 0.02218 0.02311 0.03489 0.03926 0.04058 0.04309 0.04931 0.05176 0.05629 0.05668 0.05721 0.05800 0.06383 0.07999 0.10401 0.13759 0.15174 0.15906 0.15981 0.16000 0.16000 0.16000 0.16004 0.16037 0.16050 0.16557 0.17662 0.19210 0.22000 0.22403 0.22835 0.24078 0.24528 0.24771 0.24923 0.24990 0.25000 0.25013 0.25042 0.27506 0.30011 0.30611 0.30921 0.31029 0.31382 0.31533 0.31697 0.32377 0.33219 0.33681 0.33743 0.33907 0.33943 0.34160 0.34253 0.34611 0.34654 0.34707 0.34745 0.34830 0.37192 0.38149 0.39390 0.40803 0.42872 0.45873 0.47824 0.49283 0.52699 0.79752 0.98484 1.04161 RFO step: Lambda=-2.68973827D-07. 1 2 3 0.00184818 0.00000158 0.00000000 0.00000115 0.00000009 0.00000009 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 R29 R30 R31 R32 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 A51 A52 A53 A54 A55 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 D69 D70 D71 D72 D73 D74 D75 2.86521 2.61183 2.37111 2.37110 2.36481 2.74747 2.69617 2.69612 2.67740 2.83068 2.65086 2.83026 2.65043 2.90412 2.08614 2.08659 2.88950 2.89942 2.09007 2.68242 2.06828 2.68227 2.06824 2.67969 2.06973 2.06969 2.08813 2.08481 2.08666 2.08882 2.08375 2.08648 2.04190 2.16008 2.15982 1.95850 1.89383 2.11909 2.27027 1.89442 2.12000 2.26876 2.00712 1.90814 1.90274 1.87351 1.87559 1.89373 2.17835 2.26587 1.83894 2.17866 2.26570 1.83877 1.83434 1.89278 1.86019 1.99651 1.94761 1.92441 2.05188 2.10814 2.12316 2.05173 2.10815 2.12330 2.18348 1.95990 2.13980 2.11195 2.08831 2.08293 2.11172 2.08872 2.08275 1.91503 1.93566 1.93247 1.89322 1.89166 1.89478 1.91563 1.93549 1.92964 1.88780 1.89252 1.90174 2.70136 -1.43950 0.63220 -0.01673 3.12922 -1.47759 0.63087 2.69848 1.55093 -2.62379 -0.55618 -0.08581 3.06302 -3.12589 0.02294 0.08862 -3.06324 3.12872 -0.02314 -0.00035 -3.14073 3.14083 0.00044 3.13606 -0.01327 -0.00506 3.12879 -0.00173 3.13994 3.13934 -0.00217 -3.13874 0.01383 0.00151 -3.12911 0.00109 -3.14121 -3.13900 0.00188 -0.01817 3.12765 -2.14547 1.00035 2.10375 -1.03362 -3.10739 -1.01615 1.08850 1.10180 -3.09015 -0.98550 -1.09802 0.99322 3.09787 -3.10841 1.08998 -1.02144 -1.06772 3.13067 1.01925 1.14413 -0.94066 -3.05208 0.00151 -3.14046 -3.14016 0.00106 -0.00130 3.14021 3.14101 -0.00066 0.00001 -3.14151 -3.14121 0.00046 0.00000 0.00010 0.00011 0.00010 0.00015 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00003 -0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00006 0.00005 -0.00003 0.00001 -0.00005 -0.00003 0.00002 -0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00012 -0.00019 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00007 0.00000 0.00006 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-0.00023 -0.00205 0.00015 -0.00150 0.00069 -0.00095 0.00032 -0.00150 -0.00023 0.00079 0.00053 0.00054 0.00028 0.00143 -0.00091 0.00171 -0.00063 -0.00022 0.00002 -0.00052 -0.00029 0.00100 -0.00037 0.00129 -0.00007 -0.00016 0.00002 -0.00048 -0.00030 -0.00125 0.00078 -0.00124 0.00079 -0.00117 0.00086 -0.00105 -0.00105 -0.00096 -0.00130 -0.00130 -0.00121 -0.00112 -0.00112 -0.00103 -0.00092 -0.00074 -0.00094 -0.00083 -0.00064 -0.00085 -0.00102 -0.00083 -0.00104 0.00005 0.00013 -0.00019 -0.00011 -0.00001 0.00006 -0.00019 -0.00012 0.00006 -0.00001 -0.00002 -0.00009 2.86534 2.61195 2.37123 2.37121 2.36501 2.74736 2.69617 2.69612 2.67731 2.83072 2.65090 2.83030 2.65047 2.90419 2.08615 2.08661 2.88955 2.89952 2.09010 2.68242 2.06828 2.68226 2.06824 2.67976 2.06973 2.06969 2.08812 2.08480 2.08669 2.08885 2.08371 2.08652 2.04183 2.16005 2.15982 1.95850 1.89384 2.11912 2.27023 1.89444 2.12002 2.26872 2.00703 1.90824 1.90285 1.87339 1.87560 1.89372 2.17837 2.26584 1.83893 2.17871 2.26567 1.83876 1.83431 1.89303 1.86017 1.99644 1.94754 1.92436 2.05185 2.10823 2.12311 2.05170 2.10824 2.12324 2.18355 1.95992 2.13970 2.11195 2.08820 2.08303 2.11172 2.08861 2.08285 1.91487 1.93567 1.93245 1.89329 1.89167 1.89486 1.91546 1.93547 1.92976 1.88775 1.89252 1.90185 2.70023 -1.44059 0.63117 -0.01825 3.12979 -1.47719 0.63114 2.69886 1.55072 -2.62414 -0.55642 -0.08786 3.06317 -3.12739 0.02363 0.08767 -3.06292 3.12722 -0.02337 0.00044 -3.14020 3.14137 0.00072 3.13750 -0.01418 -0.00335 3.12815 -0.00195 3.13995 3.13882 -0.00246 -3.13774 0.01346 0.00280 -3.12918 0.00094 -3.14119 -3.13949 0.00157 -0.01942 3.12843 -2.14671 1.00114 2.10258 -1.03276 -3.10844 -1.01720 1.08754 1.10050 -3.09145 -0.98671 -1.09914 0.99210 3.09684 -3.10933 1.08924 -1.02238 -1.06855 3.13003 1.01840 1.14311 -0.94150 -3.05312 0.00156 -3.14033 -3.14035 0.00095 -0.00132 3.14027 3.14081 -0.00078 0.00007 -3.14152 -3.14123 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000026 0.006061 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.306744e-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 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 11 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 11 14 9 10 14 8 9 10 7 9 12 10 13 14 19 20 17 18 21 15 22 16 23 16 24 25 26 27 28 29 30 31 1.5162 1.3821 1.2547 1.2547 1.2514 1.4539 1.4268 1.4267 1.4168 1.4979 1.4028 1.4977 1.4025 1.5368 1.1039 1.1042 1.5291 1.5343 1.106 1.4195 1.0945 1.4194 1.0945 1.418 1.0953 1.0952 1.105 1.1032 1.1042 1.1054 1.1027 1.1041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 11 8 8 9 7 7 9 6 6 10 5 5 5 14 14 19 2 2 5 3 3 5 1 1 1 17 17 18 6 6 15 7 7 16 1 1 4 12 12 16 13 13 15 11 11 11 26 26 27 11 11 11 29 29 30 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 9 10 10 9 12 12 10 13 13 14 19 20 19 20 20 5 6 6 5 7 7 17 18 21 18 21 21 15 22 22 16 23 23 4 8 8 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.9921 123.7637 123.7489 112.214 108.5085 121.4148 130.0767 108.5426 121.467 129.9904 114.9998 109.3281 109.0188 107.3442 107.4637 108.5029 124.8102 129.8245 105.3637 124.8281 129.8148 105.354 105.0997 108.4483 106.5811 114.3918 111.5896 110.2605 117.5641 120.7876 121.6484 117.5555 120.7883 121.6562 125.1043 112.294 122.6012 121.0059 119.6511 119.3429 120.9926 119.6746 119.3328 109.723 110.9051 110.7225 108.4733 108.3839 108.5628 109.7575 110.8954 110.5602 108.163 108.4333 108.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 14 14 14 11 11 9 9 9 10 10 10 8 8 10 10 8 8 9 9 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 5 5 19 19 20 20 1 1 1 18 18 18 21 21 21 1 1 1 17 17 17 21 21 21 6 6 22 22 7 7 23 23 12 12 24 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 11 11 11 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 17 18 21 4 8 14 19 20 14 19 20 2 6 2 6 3 7 3 7 10 13 10 13 2 5 2 5 15 22 15 22 3 5 3 5 16 23 16 23 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 24 16 24 15 25 15 25 13 25 13 154.7763 -82.4772 36.2223 -0.9584 179.291 -84.6596 36.1462 154.6115 88.8619 -150.3323 -31.867 -4.9168 175.4982 -179.1005 1.3144 5.0777 -175.5108 179.2625 -1.326 -0.0199 -179.9506 179.9561 0.0255 179.6832 -0.7604 -0.2901 179.2663 -0.0993 179.9051 179.8711 -0.1246 -179.8364 0.7924 0.0863 -179.2848 0.0625 -179.9784 -179.8517 0.1075 -1.041 179.2012 -122.9263 57.3159 120.5358 -59.222 -178.0402 -58.2209 62.3664 63.1284 -177.0524 -56.465 -62.9118 56.9075 177.4949 -178.0988 62.4513 -58.5239 -61.1759 179.3742 58.399 65.554 -53.896 -174.8712 0.0863 -179.9351 -179.9181 0.0605 -0.0747 179.9208 179.9665 -0.038 0.0004 -179.9952 -179.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602573 0.000000 3.594226 4.633184 0.000000 2.260777 4.532706 4.603878 0.000000 2.648028 2.342725 2.342576 3.657192 0.000000 4.045341 2.465650 3.560192 5.689359 2.329910 0.000000 4.042793 3.560233 2.465773 5.706813 2.329991 1.423510 0.000000 2.395176 2.938001 2.937319 2.426537 1.464265 3.745085 3.745029 0.000000 3.224053 1.201313 3.549580 4.485156 1.445757 1.501840 2.384021 2.559757 0.000000 3.218951 3.549758 1.201271 4.522687 1.445908 2.383941 1.501791 2.559615 2.408073 0.000000 1.488361 4.788777 4.822830 2.736187 4.127936 5.263959 5.273141 3.790192 4.554042 4.572333 0.000000 5.168836 3.177702 4.828259 6.911177 3.684047 1.378041 2.441030 5.060142 2.606850 3.696323 6.229157 0.000000 5.164797 4.828257 3.177976 6.939908 3.684140 2.441067 1.378041 5.060039 3.696417 2.606803 6.244644 2.851909 0.000000 1.360457 3.591942 3.629648 1.209965 2.514494 4.498805 4.508005 1.523698 3.365994 3.386939 2.442909 5.740118 5.754524 0.000000 6.091874 4.560631 5.219262 7.973356 4.661188 2.390821 2.773877 6.106711 3.843492 4.256613 7.076265 1.415587 2.442885 6.773349 0.000000 6.090200 5.219135 4.560874 7.985507 4.661228 2.773914 2.390805 6.106672 4.256701 3.843430 7.082906 2.442890 1.415588 6.779302 1.389880 0.000000 2.339503 5.370318 4.871448 4.124628 4.598165 5.202046 5.048423 4.682006 4.920178 4.641989 1.518209 6.004583 5.735814 3.600121 6.591147 6.473427 0.000000 2.424820 4.727428 6.007154 3.187083 4.796064 5.725720 6.082794 4.408375 4.859993 5.545806 1.517040 6.515379 7.134210 3.102913 7.516234 7.785255 2.552630 0.000000 3.152423 2.682009 3.930205 2.734909 2.120455 4.129265 4.425852 1.121898 2.736234 3.432025 4.443121 5.325717 5.783294 2.152340 6.510805 6.698355 5.484972 4.731417 0.000000 3.120336 3.943752 2.660055 2.759673 2.120507 4.427209 4.122755 1.121973 3.438793 2.724227 4.425505 5.786392 5.316681 2.153236 6.697779 6.505279 5.268025 5.237432 1.805916 0.000000 2.102779 5.578100 5.048200 2.455783 4.651201 6.098010 5.954152 4.037760 5.320072 5.037225 1.112940 7.163244 6.916488 2.577137 7.988606 7.881911 2.200911 2.193082 4.712792 4.441726 0.000000 5.574739 3.061265 5.717898 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85930 0.94833 0.88874 1.19140 1.08410 1.16433 0.38457 0.25230 0.35689 1.13244 0.85920 0.97568 0.83114 1.20747 1.13892 1.06405 0.36690 0.35394 0.23004 1.13244 0.85920 0.97578 0.83108 1.21814 1.05372 1.13838 0.37806 0.27325 0.29926 1.13245 0.85922 0.97233 0.83992 1.09166 1.20751 1.11338 0.20975 0.40538 0.38779 1.15927 0.83094 0.82430 0.72471 0.98870 1.05894 1.01701 0.19869 0.27130 0.17578 1.17430 0.81376 0.75235 0.48575 0.88367 0.86742 0.87866 0.03453 0.01983 -0.08927 1.17430 0.81376 0.75238 0.48619 0.88692 0.84481 0.89793 0.02979 0.04481 -0.11000 1.17425 0.81423 0.72871 0.70165 0.77259 0.92901 0.96239 0.03888 0.18059 0.19901 1.17450 0.81386 0.79517 0.20045 0.87055 0.79295 0.84638 0.14112 0.15399 0.09615 1.17450 0.81386 0.79521 0.20060 0.86602 0.82732 0.81627 0.14565 0.11597 0.12864 1.17450 0.81409 0.75431 0.52589 0.82883 0.83358 0.87036 0.06632 0.05190 0.03917 1.17436 0.81400 0.75489 0.55150 0.87539 0.84773 0.90349 0.08569 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-808.3690 -769.2688 -349.1303 -39.8209 32.0186 -8.6335 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 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.616692 0.000000 3.702365 4.706741 0.000000 2.337844 4.587385 4.661496 0.000000 2.675936 2.377792 2.377954 3.689038 0.000000 4.110513 2.495113 3.590856 5.764008 2.326344 0.000000 4.132734 3.590625 2.494806 5.781307 2.325996 1.416817 0.000000 2.425597 2.958003 2.958110 2.449505 1.453898 3.735457 3.735058 0.000000 3.250965 1.254739 3.566958 4.535253 1.426750 1.497930 2.366134 2.540699 0.000000 3.297908 3.566851 1.254732 4.572363 1.426724 2.366458 1.497710 2.540500 2.368613 0.000000 1.516203 4.834161 4.962964 2.809110 4.187443 5.391095 5.425508 3.837817 4.629087 4.695843 0.000000 5.248131 3.206518 4.881590 7.013617 3.704219 1.402772 2.459066 5.073281 2.630056 3.706218 6.376541 0.000000 5.282785 4.881805 3.204401 7.041756 3.703363 2.459496 1.402546 5.072128 3.706098 2.628730 6.434846 2.880125 0.000000 1.382118 3.615776 3.682806 1.251402 2.522713 4.536002 4.551623 1.536792 3.380515 3.415894 2.472113 5.799340 5.823470 0.000000 6.189526 4.594655 5.269667 8.086087 4.683179 2.413608 2.798544 6.121972 3.863479 4.275360 7.251427 1.419477 2.469478 6.841808 0.000000 6.204095 5.270967 4.592714 8.098187 4.682930 2.799203 2.413234 6.121578 4.275982 3.862476 7.276804 2.469713 1.419394 6.851963 1.418031 0.000000 2.417593 5.526625 5.091261 4.206183 4.752180 5.466233 5.336724 4.792715 5.109023 4.874571 1.529059 6.295955 6.065178 3.666945 6.917255 6.815035 0.000000 2.474932 4.796522 6.169273 3.304048 4.887443 5.883005 6.255621 4.492152 4.975781 5.685077 1.534307 6.690077 7.344457 3.174517 7.715305 8.003035 2.574846 0.000000 3.150198 2.685542 3.929676 2.733911 2.096414 4.096985 4.388606 1.103939 2.705589 3.385567 4.458288 5.314926 5.768278 2.142877 6.499460 6.687139 5.566748 4.787163 0.000000 3.136461 3.951662 2.643469 2.747396 2.092686 4.388799 4.081852 1.104178 3.395367 2.680789 4.455041 5.772271 5.294139 2.144625 6.683445 6.485699 5.347276 5.300391 1.792084 0.000000 2.116426 5.585644 5.175888 2.465505 4.680276 6.195192 6.086424 4.050046 5.356611 5.144030 1.106019 7.284948 7.095317 2.565416 8.146104 8.063336 2.192225 2.180060 4.685239 4.446568 0.000000 5.625994 3.067101 5.766939 7.295986 4.241410 2.176555 3.452218 5.474766 2.934615 4.540412 6.679611 1.094486 3.974560 6.143796 2.200721 3.468656 6.707774 6.745511 5.527953 6.288821 7.637075 0.000000 5.682179 5.766542 3.063854 7.343039 4.239817 3.452469 2.176340 5.472570 4.539773 2.932617 6.776601 3.974537 1.094464 6.183344 3.468505 2.200710 6.321678 7.852075 6.276826 5.498542 7.315417 5.068932 0.000000 7.139708 5.360866 6.359617 9.071709 5.721252 3.410877 3.893656 7.144980 4.789318 5.369376 8.124585 2.180081 3.453687 7.835751 1.095252 2.175440 7.729721 8.481272 7.459343 7.743970 9.066188 2.535679 4.365674 0.000000 7.161778 6.360930 5.358701 9.090619 5.720932 3.894292 3.410662 7.144428 5.369973 4.788265 8.164180 3.453789 2.180244 7.851289 2.175315 1.095233 7.568278 8.937259 7.745377 7.442782 8.935102 4.365612 2.536091 2.491279 0.000000 3.397682 6.504513 6.122104 4.877247 5.841185 6.522792 6.409704 5.793959 6.169335 5.967676 2.167813 7.276875 7.068925 4.548463 7.858038 7.764070 1.104990 2.854796 6.526005 6.322762 2.548829 7.638998 7.286430 8.611634 8.460301 0.000000 2.643415 5.852435 4.460849 4.384608 4.641314 5.427877 5.013447 4.748312 5.216747 4.469757 2.181514 6.345961 5.609540 3.781918 6.819216 6.493666 1.103235 3.525073 5.671191 5.109407 2.527813 6.920389 5.690972 7.690488 7.178160 1.791837 0.000000 2.676774 5.103902 5.192539 4.790515 4.634729 4.883011 4.910384 4.957634 4.705064 4.752185 2.179945 5.524995 5.573476 4.048869 6.110916 6.132610 1.104211 2.818612 5.672109 5.646439 3.108092 5.883432 5.962595 6.844268 6.878008 1.791622 1.792212 0.000000 3.441376 5.862294 7.082285 4.107582 5.955528 6.879068 7.215650 5.543773 6.047761 6.671264 2.173134 7.618760 8.226603 4.154172 8.580529 8.852599 2.841348 1.105356 5.853101 6.291376 2.552238 7.656110 8.692238 9.300336 9.737821 2.676131 3.854206 3.177445 0.000000 2.748613 4.677591 6.376044 2.789089 4.902057 6.155151 6.597650 4.245788 5.030402 5.894110 2.185595 7.031326 7.803814 2.949064 8.173469 8.511694 3.523950 1.102675 4.329872 5.043594 2.493385 7.021211 8.334073 8.965025 9.501782 3.852682 4.352178 3.827574 1.788180 0.000000 2.711754 4.259524 6.249755 3.986389 4.749415 5.331959 5.892244 4.634753 4.531282 5.571836 2.182443 5.959849 6.949444 3.577249 7.001444 7.437125 2.831918 1.104120 4.864777 5.574813 3.097637 5.909455 7.576002 7.684157 8.372273 3.222233 3.827250 2.626760 1.792402 1.796158 0.000000 0.6874363 0.2613705 0.2533927 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8154 LenP2D= 26733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.375364989139 -857.138896170613 0.236468818527 -857.657663051391 -0.518766880779 -857.711604708554 -0.053941657162 -857.771319680915 -0.059714972362 -857.786377185829 -0.015057504914 -857.788089964741 -0.001712778911 -857.788202835470 -0.000112870729 -857.788210909367 -0.000008073897 -857.788327005651 -0.000116096284 -857.788327375313 -0.000000369662 -857.788327467269 -0.000000091956 -857.788327844075 -0.000000376807 -857.788327892952 -0.000000048876 -857.788327894108 -0.000000001156 -857.788327894232 -0.000000000124 -857.788327894250 -0.000000000018 -857.788327894235 0.000000000015 -857.788327894 18 8.545776678408e+02 -4.626383715326e+03 1.602755673223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30805722e+00 -1.12694579e+00 -6.61489644e-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 28 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018810963 -0.004530655 -0.003701646 -0.026277409 -0.031754255 0.067593811 -0.020100464 0.052703597 -0.055139227 -0.062082092 0.020839486 0.013721179 -0.000947445 -0.001825099 -0.001624450 -0.013882762 0.013055138 -0.005430465 -0.014707777 0.000153275 0.013200576 0.009120512 0.012334018 0.009152850 0.022390826 0.039019307 -0.069989791 0.015937653 -0.051971061 0.062410491 0.002111145 0.001454292 -0.005431776 0.009175111 -0.011079631 0.006155545 0.009872814 0.001440585 -0.011842889 0.044224011 -0.007008490 -0.004624633 0.003676243 -0.011700713 0.012531083 0.004979651 0.007397169 -0.015168818 0.000389554 -0.002893439 -0.008469154 -0.007811083 -0.002046580 0.009195263 0.001531591 -0.001392682 -0.010251402 0.001375341 -0.009915729 0.002676249 0.001687489 -0.004831206 0.001125082 -0.000724884 -0.001099187 0.002310327 -0.000546020 0.001764178 -0.001897914 0.002394621 -0.001542094 -0.000261535 0.002435610 -0.000916539 -0.001186648 -0.004442272 -0.003516851 -0.002684881 -0.000427147 0.003495278 -0.002060613 0.001828792 -0.002291876 0.004275635 -0.003590600 -0.003548784 -0.004145909 -0.001912982 0.001730845 0.000631709 0.005511011 -0.001522299 -0.001068049 0.069989791 0.019694277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.803774133784 -857.803794078952 -0.000019945168 -857.803793807335 0.000000271617 -857.803794169071 -0.000000361736 -857.803794208174 -0.000000039103 -857.803794214997 -0.000000006823 -857.803794215370 -0.000000000374 -857.803794215419 -0.000000000048 -857.803794215431 -0.000000000013 -857.803794215 9 8.537927376864e+02 -4.591725156708e+03 1.585892278086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810808 -18.775361 -18.775263 -18.765216 -14.064415 -10.036608 -10.032817 -10.032774 -9.968819 -9.964178 -9.946269 -9.945975 -9.941879 -9.941797 -9.940778 -9.940490 -9.896081 -9.892929 -1.013871 -0.992402 -0.974742 -0.936423 -0.894440 -0.815686 -0.751187 -0.726194 -0.713828 -0.680376 -0.632040 -0.624749 -0.599655 -0.569442 -0.568281 -0.531010 -0.501242 -0.480935 -0.479654 -0.455075 -0.439413 -0.428779 -0.422462 -0.416512 -0.412293 -0.403677 -0.400025 -0.390366 -0.385997 -0.377656 -0.361062 -0.358010 -0.353313 -0.350568 -0.346169 -0.341565 -0.337932 -0.322179 -0.317812 -0.295315 -0.265971 -0.261485 -0.260083 -0.258376 -0.248756 -0.229889 -0.226195 -0.126571 -0.082748 -0.049787 -0.025702 0.008125 0.044252 0.077902 0.082841 0.094590 0.095814 0.102608 0.104809 0.109329 0.114530 0.122469 0.125259 0.129205 0.142632 0.145322 0.151670 0.156022 0.165370 0.174426 0.178292 0.182725 0.187191 0.189227 0.191177 0.206710 0.212874 0.238269 0.240755 0.246258 0.251320 0.261345 0.263877 0.269564 0.275644 0.278809 0.284450 0.293681 0.300308 0.312381 0.314203 0.317999 0.323484 0.331004 0.339006 0.345556 0.346517 0.350007 0.355914 0.365019 0.368515 0.370389 0.394130 0.400210 0.411771 0.424530 0.429692 0.432379 0.438561 0.444131 0.455222 0.475790 0.484779 0.498487 0.509255 0.514252 0.530820 0.539409 0.569788 0.592472 0.593969 0.613164 0.619139 0.653173 0.660028 0.680644 0.712714 0.723762 0.740823 0.768558 0.770330 0.774912 0.781768 0.809761 0.822160 0.848442 0.870885 0.886584 0.892142 0.902573 0.927602 0.933078 0.943065 0.960567 0.973416 0.984913 0.991808 1.026052 1.034158 1.052480 1.088371 1.089884 1.098027 1.106392 1.117680 1.129325 1.139921 1.156265 1.189747 1.216726 1.237086 1.248646 1.262204 1.298095 1.433213 1.510605 1.652564 1.668297 1.714882 1.744763 22.237820 22.381455 22.460959 22.473496 22.535130 22.554001 22.554208 22.582627 22.618789 22.627203 22.658625 22.665751 22.763342 31.487123 41.502986 41.519959 41.544941 41.546030 29.115577 29.117012 29.116997 29.117079 22.044061 15.957294 15.954785 15.956722 15.960933 15.956214 15.951433 15.950972 15.954529 15.955042 15.956228 15.956253 15.956102 15.956216 2.463406 2.402921 2.665159 2.806094 2.213067 1.547811 1.537687 1.564485 1.668765 1.688755 1.368250 1.958180 1.647900 1.649933 1.578298 1.379211 1.502144 1.493580 1.467184 1.291973 1.648350 1.403690 1.551238 1.279472 1.358228 1.989609 1.352168 1.969425 1.775193 1.955867 1.673151 1.442968 1.344605 1.243226 1.198769 1.435449 1.501374 1.430449 1.479909 1.765242 2.165526 2.083869 1.382569 1.600445 2.265800 2.452664 2.318860 1.925375 1.553325 2.275076 1.744146 2.199758 2.226992 1.301366 1.584827 1.905309 1.544215 1.535140 1.249305 1.127869 1.292340 1.335625 1.257008 1.719801 1.467626 1.368703 0.894258 1.168934 1.800295 1.290776 1.487548 1.458142 1.291528 1.612262 1.423258 1.321617 1.947951 1.455880 1.528272 1.607409 1.995119 1.605341 1.706373 1.546974 1.529794 1.571669 1.617161 1.998639 1.400112 1.613904 1.406762 2.239366 1.283665 1.912618 1.921777 1.971225 1.626195 1.632836 1.741777 1.672605 1.939816 1.545050 2.113306 2.046728 2.437254 2.217937 2.142771 2.097270 1.980956 1.879381 2.058807 2.592358 2.229384 2.537099 1.843813 1.969497 2.978704 2.098275 2.265136 2.375139 3.269567 2.277740 2.291639 1.947521 2.382845 2.466867 2.897921 2.634054 2.674692 2.651720 2.435945 2.620317 2.454100 2.614270 2.614105 2.778907 2.689228 2.908703 2.890662 2.910775 2.722444 2.915222 2.847443 2.983463 3.034196 2.851932 3.075376 2.834398 2.870567 2.606157 2.726503 2.786438 2.738462 2.686290 2.818872 2.717682 2.710455 2.686087 2.961237 3.228785 2.851407 2.709353 2.761310 2.923253 2.870076 3.792304 5.165359 5.093026 5.205518 5.291750 57.411394 57.405128 57.405888 57.413700 57.410020 57.401164 57.398632 57.389397 57.372876 57.397416 57.398460 57.393806 57.386426 80.074867 105.847528 105.845114 105.841960 105.841408 8.537927376864D+02 PT2186.700S 2018-03-14T06:28:14.000+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 28 29 30 31 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.262313 -0.159782 -0.159322 -0.219395 -0.249647 0.178994 0.179123 -0.501306 0.114868 0.115960 0.041068 -0.364668 -0.364231 0.294972 -0.214639 -0.214402 -0.702082 -0.703528 0.272268 0.274870 0.236465 0.269567 0.269695 0.241226 0.241238 0.211906 0.238127 0.226345 0.220396 0.256783 0.231445 0.00000 -10.03661 -10.03282 -10.03277 -9.96882 -9.96418 -9.94627 -9.94598 -9.94188 -9.94180 -9.94078 -9.94049 -9.89608 -9.89293 -1.01387 -0.99240 -0.97474 -0.93642 -0.89444 -0.81569 -0.75119 -0.72619 -0.71383 -0.68038 -0.63204 -0.62475 -0.59965 -0.56944 -0.56828 -0.53101 -0.50124 -0.48094 -0.47965 -0.45507 -0.43941 -0.42878 -0.42246 -0.41651 -0.41229 -0.40368 -0.40002 -0.39037 -0.38600 -0.37766 -0.36106 -0.35801 -0.35331 -0.35057 -0.34617 -0.34157 -0.33793 -0.32218 -0.31781 -0.29532 -0.26597 -0.26148 -0.26008 -0.25838 -0.24876 -0.22989 -0.22619 -0.12657 -0.08275 -0.04979 -0.02570 0.00812 0.04425 0.07790 0.08284 0.09459 0.09581 0.10261 0.10481 0.10933 0.11453 0.12247 0.12526 0.12920 0.14263 0.14532 0.15167 0.15602 0.16537 0.17443 0.17829 0.18273 0.18719 0.18923 0.19118 0.20671 0.21287 0.23827 0.24075 0.24626 0.25132 0.26134 0.26388 0.26956 0.27564 0.27881 0.28445 0.29368 0.30031 0.31238 0.31420 0.31800 0.32348 0.33100 0.33901 0.34556 0.34652 0.35001 0.35591 0.36502 0.36851 0.37039 0.39413 0.40021 0.41177 0.42453 0.42969 0.43238 0.43856 0.44413 0.45522 0.47579 0.48478 0.49849 0.50925 0.51425 0.53082 0.53941 0.56979 0.59247 0.59397 0.61316 0.61914 0.65317 0.66003 0.68064 0.71271 0.72376 0.74082 0.76856 0.77033 0.77491 0.78177 0.80976 0.82216 0.84844 0.87089 0.88658 0.89214 0.90257 0.92760 0.93308 0.94307 0.96057 0.97342 0.98491 0.99181 1.02605 1.03416 1.05248 1.08837 1.08988 1.09803 1.10639 1.11768 1.12932 1.13992 1.15627 1.18975 1.21673 1.23709 1.24865 1.26220 1.29810 1.43321 1.51061 1.65256 1.66830 1.71488 1.74476 22.23782 22.38146 22.46096 22.47350 22.53513 22.55400 22.55421 22.58263 22.61879 22.62720 22.65863 22.66575 22.76334 31.48712 41.50299 41.51996 41.54494 41.54603 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 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1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85926 0.95190 0.90245 1.17656 1.07045 1.16398 0.38662 0.25821 0.36908 1.13255 0.85912 0.97938 0.85540 1.21434 1.11933 1.03339 0.38646 0.36555 0.25259 1.13255 0.85912 0.97940 0.85540 1.22976 1.03171 1.10554 0.40078 0.29182 0.31286 1.13254 0.85915 0.97594 0.86132 1.07558 1.19916 1.10047 0.23253 0.41269 0.39701 1.15922 0.83097 0.82554 0.70542 0.99762 1.06284 1.02267 0.18413 0.25982 0.16542 1.17431 0.81378 0.75128 0.49684 0.88218 0.86416 0.87631 0.02307 0.02129 -0.08779 1.17431 0.81378 0.75131 0.49684 0.88587 0.84324 0.89367 0.02037 0.04058 -0.10252 1.17423 0.81421 0.73244 0.68689 0.77011 0.93401 0.97277 0.03338 0.17689 0.19304 1.17454 0.81389 0.79420 0.22390 0.86865 0.78476 0.83209 0.14304 0.15920 0.09402 1.17454 0.81389 0.79424 0.22315 0.86333 0.81587 0.80641 0.15318 0.11830 0.12716 1.17453 0.81408 0.75286 0.53766 0.80691 0.84193 0.86749 0.07832 0.05198 0.03684 1.17439 0.81402 0.75552 0.55910 0.87114 0.83994 0.89751 0.08410 0.17098 0.18701 1.17439 0.81402 0.75555 0.55912 0.87094 0.84174 0.89603 0.08264 0.17785 0.18066 1.17465 0.81402 0.81099 0.21863 0.89415 0.78846 0.75171 0.03484 0.07514 0.13683 1.17444 0.81415 0.75946 0.52471 0.88946 0.84142 0.86358 0.13114 0.17739 0.03515 1.17444 0.81415 0.75946 0.52486 0.89253 0.82463 0.87735 0.14569 0.09527 0.10241 1.17423 0.81432 0.72650 0.69238 0.91538 0.91710 0.88728 0.19184 0.20281 0.16281 1.17423 0.81435 0.72702 0.68546 0.92432 0.89880 0.89704 0.21010 0.17543 0.17049 0.50193 0.21991 0.50140 0.21761 0.51298 0.25022 0.51079 0.21936 0.51076 0.21929 0.51416 0.24638 0.51416 0.24632 0.50759 0.28207 0.50866 0.25387 0.50833 0.26816 0.50752 0.27891 0.50870 0.23684 0.50761 0.26696 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 28 29 30 31 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.270942 -0.198113 -0.198927 -0.246390 -0.213654 0.184571 0.182528 -0.487964 0.111714 0.109935 0.037399 -0.353721 -0.352934 0.300571 -0.210899 -0.210804 -0.684638 -0.677225 0.278158 0.280989 0.236799 0.269848 0.269949 0.239451 0.239514 0.210341 0.237461 0.223517 0.213564 0.254467 0.225432 0.00000 1.33144922e+00 -1.19724861e+00 -6.82940692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3842 -3.0431 -1.7359 4.8710 -92.9040 -103.7144 -108.4411 3.0284 2.4504 6.2098 8.7825 -2.0279 -6.7546 3.0284 2.4504 6.2098 108.9375 4.2354 -31.8539 2.9160 -58.1101 -41.2213 8.3461 6.5695 12.4713 -11.5697 -4118.1653 -1146.0034 -1017.2659 -18.3346 1.8870 -72.7250 -10.8187 -19.0520 -15.8869 -849.9360 -801.5723 -355.9519 -38.9684 29.1483 -18.4290 0 -857.8037942 6.703E-9 5.698E-5 6.5295928,-1.5077136,-5.0218791,2.2515614,1.8217893,4.6168633 C01 [X(C13H13N1O4)] 1.3314492 -1.1972486 -0.6829407 @ 0.000036591 -0.000055283 -0.000106625 0.000007553 0.000016584 0.000137694 -0.000058240 0.000024747 -0.000097188 -0.000147275 0.000077019 -0.000042784 -0.000026307 0.000049506 0.000040209 0.000045046 0.000083210 -0.000015471 -0.000020393 -0.000069191 0.000022611 0.000086866 0.000030748 -0.000059176 -0.000086911 -0.000145337 -0.000227228 0.000100108 0.000040221 0.000132957 -0.000005548 0.000032310 0.000018211 0.000011815 0.000007953 0.000029954 -0.000012907 0.000007491 -0.000029913 0.000101042 -0.000097973 0.000213884 -0.000003256 0.000003529 -0.000015028 -0.000001799 0.000004148 0.000002163 0.000025456 -0.000017451 -0.000060744 -0.000016057 -0.000000957 0.000055402 -0.000031906 -0.000006973 0.000010505 -0.000003998 0.000024604 0.000009812 -0.000004783 0.000007640 0.000003054 0.000015870 -0.000002170 -0.000014075 0.000009334 -0.000004519 -0.000000198 -0.000010770 -0.000002958 0.000004685 -0.000009177 0.000021051 -0.000013732 -0.000003812 -0.000002379 0.000023023 -0.000014649 -0.000004425 0.000010028 -0.000000168 0.000005291 0.000000029 0.000010093 -0.000003971 -0.000019499 0.000007278 -0.000011823 -0.000013840 0.000000903 -0.000010641 0.000001279 234.14339999999987 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272762 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16181.inp" -scrdir="/scratch/" chk=000272762-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 000272762 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000249 0.000066 0.077689 0.030760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.611124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.2363105103 206 484 206 65 65 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 31 31 31 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 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.616693 0.000000 3.702365 4.706742 0.000000 2.337844 4.587386 4.661496 0.000000 2.675937 2.377791 2.377955 3.689038 0.000000 4.110513 2.495113 3.590856 5.764009 2.326345 0.000000 4.132735 3.590625 2.494806 5.781308 2.325997 1.416817 0.000000 2.425598 2.958003 2.958111 2.449506 1.453898 3.735457 3.735058 0.000000 3.250965 1.254739 3.566958 4.535254 1.426750 1.497931 2.366134 2.540699 0.000000 3.297909 3.566851 1.254733 4.572364 1.426724 2.366458 1.497711 2.540500 2.368613 0.000000 1.516202 4.834161 4.962964 2.809110 4.187443 5.391096 5.425509 3.837817 4.629087 4.695843 0.000000 5.248131 3.206517 4.881589 7.013617 3.704219 1.402772 2.459065 5.073281 2.630055 3.706217 6.376541 0.000000 5.282785 4.881805 3.204401 7.041756 3.703363 2.459496 1.402545 5.072128 3.706098 2.628730 6.434846 2.880125 0.000000 1.382119 3.615777 3.682806 1.251402 2.522713 4.536002 4.551624 1.536792 3.380515 3.415894 2.472113 5.799340 5.823470 0.000000 6.189526 4.594655 5.269666 8.086087 4.683179 2.413608 2.798543 6.121972 3.863479 4.275360 7.251427 1.419478 2.469478 6.841808 0.000000 6.204095 5.270967 4.592714 8.098188 4.682930 2.799203 2.413234 6.121578 4.275982 3.862476 7.276804 2.469714 1.419394 6.851963 1.418031 0.000000 2.417592 5.526625 5.091260 4.206183 4.752180 5.466234 5.336724 4.792715 5.109023 4.874571 1.529060 6.295955 6.065178 3.666944 6.917255 6.815035 0.000000 2.474932 4.796522 6.169273 3.304048 4.887442 5.883005 6.255621 4.492152 4.975781 5.685077 1.534307 6.690076 7.344457 3.174517 7.715305 8.003036 2.574846 0.000000 3.150198 2.685543 3.929676 2.733911 2.096414 4.096986 4.388606 1.103939 2.705589 3.385567 4.458288 5.314926 5.768278 2.142876 6.499461 6.687139 5.566747 4.787162 0.000000 3.136462 3.951662 2.643469 2.747396 2.092686 4.388800 4.081852 1.104178 3.395367 2.680788 4.455041 5.772271 5.294138 2.144626 6.683445 6.485699 5.347275 5.300391 1.792084 0.000000 2.116425 5.585644 5.175888 2.465505 4.680276 6.195193 6.086424 4.050046 5.356612 5.144030 1.106019 7.284948 7.095317 2.565416 8.146103 8.063336 2.192224 2.180061 4.685239 4.446568 0.000000 5.625995 3.067100 5.766939 7.295987 4.241410 2.176554 3.452217 5.474766 2.934615 4.540412 6.679612 1.094485 3.974559 6.143796 2.200721 3.468656 6.707774 6.745512 5.527953 6.288821 7.637075 0.000000 5.682179 5.766542 3.063854 7.343039 4.239817 3.452469 2.176340 5.472570 4.539772 2.932617 6.776601 3.974537 1.094465 6.183344 3.468506 2.200711 6.321678 7.852075 6.276825 5.498541 7.315417 5.068932 0.000000 7.139708 5.360866 6.359617 9.071710 5.721252 3.410877 3.893656 7.144980 4.789318 5.369376 8.124585 2.180082 3.453686 7.835752 1.095252 2.175440 7.729721 8.481272 7.459344 7.743970 9.066188 2.535679 4.365675 0.000000 7.161778 6.360930 5.358701 9.090620 5.720933 3.894292 3.410661 7.144428 5.369973 4.788265 8.164180 3.453789 2.180244 7.851290 2.175314 1.095233 7.568278 8.937259 7.745377 7.442782 8.935102 4.365611 2.536092 2.491279 0.000000 3.397681 6.504514 6.122104 4.877247 5.841185 6.522792 6.409704 5.793960 6.169335 5.967676 2.167814 7.276875 7.068926 4.548464 7.858038 7.764071 1.104991 2.854796 6.526005 6.322762 2.548830 7.638998 7.286430 8.611634 8.460302 0.000000 2.643414 5.852435 4.460848 4.384608 4.641314 5.427877 5.013447 4.748312 5.216747 4.469757 2.181514 6.345961 5.609540 3.781918 6.819216 6.493666 1.103234 3.525072 5.671191 5.109407 2.527812 6.920389 5.690972 7.690488 7.178160 1.791837 0.000000 2.676773 5.103902 5.192538 4.790516 4.634728 4.883012 4.910384 4.957634 4.705064 4.752185 2.179946 5.524995 5.573476 4.048869 6.110915 6.132610 1.104212 2.818613 5.672108 5.646438 3.108092 5.883432 5.962594 6.844268 6.878008 1.791622 1.792212 0.000000 3.441375 5.862294 7.082286 4.107581 5.955528 6.879069 7.215651 5.543774 6.047762 6.671265 2.173134 7.618760 8.226604 4.154171 8.580529 8.852599 2.841348 1.105356 5.853100 6.291376 2.552238 7.656110 8.692238 9.300336 9.737821 2.676131 3.854206 3.177445 0.000000 2.748613 4.677592 6.376045 2.789089 4.902057 6.155152 6.597650 4.245789 5.030403 5.894110 2.185595 7.031326 7.803815 2.949064 8.173469 8.511695 3.523950 1.102675 4.329873 5.043595 2.493386 7.021212 8.334073 8.965025 9.501783 3.852681 4.352178 3.827574 1.788179 0.000000 2.711754 4.259523 6.249755 3.986389 4.749414 5.331959 5.892244 4.634753 4.531281 5.571836 2.182444 5.959849 6.949444 3.577248 7.001443 7.437125 2.831918 1.104121 4.864776 5.574813 3.097638 5.909455 7.576001 7.684156 8.372273 3.222234 3.827250 2.626760 1.792403 1.796158 0.000000 C13H13NO4 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 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:17,18,15,16,12,13,8,11,6,7,14,9,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:31OO1O1O1NC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s3s5s7;s1;s6;s7;s1s4s8;s12;s13s15;s11;s11;s8;s8;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6874363 0.2613704 0.2533927 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= 9045 NPrTT= 46777 LenC2= 8154 LenP2D= 26733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.384180269681 -857.016318485385 0.367861784296 -857.656904254688 -0.640585769303 -857.726070522498 -0.069166267810 -857.769872226182 -0.043801703684 -857.800342012995 -0.030469786813 -857.803513697100 -0.003171684105 -857.803738855170 -0.000225158070 -857.803756593670 -0.000017738500 -857.803783856731 -0.000027263060 -857.803780783912 0.000003072819 -857.803784760399 -0.000003976487 -857.803784719157 0.000000041241 -857.803784794294 -0.000000075137 -857.803784796867 -0.000000002572 -857.803784797236 -0.000000000369 -857.803784797290 -0.000000000055 -857.803784797308 -0.000000000017 -857.803784797 18 8.537927677992e+02 -4.591724965190e+03 1.585892102084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 3.54D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.02D+02 2.74D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 3.58D-01 7.25D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 2.15D-04 1.29D-03. 69 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 3.01D-08 1.74D-05. 10 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 5.39D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.32D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.719 -34.007 130.215 10.842 10.320 154.038 318.432 -93.609 231.002 31.277 49.662 374.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2072.800S 2018-03-14T06:37:03.000+01:00 -18.81082 -18.77536 -18.77526 -18.76522 -14.06442 -10.03661 -10.03282 -10.03277 -9.96883 -9.96418 -9.94627 -9.94597 -9.94187 -9.94180 -9.94078 -9.94049 -9.89608 -9.89293 -1.01388 -0.99240 -0.97474 -0.93643 -0.89444 -0.81568 -0.75119 -0.72619 -0.71383 -0.68038 -0.63204 -0.62475 -0.59966 -0.56944 -0.56828 -0.53100 -0.50125 -0.48093 -0.47965 -0.45508 -0.43941 -0.42878 -0.42246 -0.41651 -0.41229 -0.40368 -0.40002 -0.39037 -0.38600 -0.37766 -0.36106 -0.35801 -0.35331 -0.35057 -0.34617 -0.34157 -0.33793 -0.32218 -0.31781 -0.29532 -0.26597 -0.26149 -0.26008 -0.25838 -0.24875 -0.22989 -0.22620 -0.12657 -0.08275 -0.04979 -0.02570 0.00813 0.04425 0.07790 0.08285 0.09459 0.09582 0.10260 0.10481 0.10932 0.11453 0.12246 0.12526 0.12920 0.14263 0.14532 0.15166 0.15601 0.16537 0.17443 0.17827 0.18272 0.18718 0.18922 0.19118 0.20671 0.21286 0.23827 0.24078 0.24626 0.25133 0.26133 0.26388 0.26956 0.27562 0.27880 0.28444 0.29364 0.30032 0.31236 0.31424 0.31801 0.32348 0.33101 0.33903 0.34556 0.34654 0.35003 0.35592 0.36504 0.36848 0.37039 0.39414 0.40019 0.41176 0.42452 0.42970 0.43240 0.43859 0.44415 0.45522 0.47579 0.48475 0.49850 0.50926 0.51426 0.53082 0.53940 0.56979 0.59249 0.59397 0.61316 0.61918 0.65313 0.66003 0.68065 0.71270 0.72378 0.74082 0.76857 0.77035 0.77489 0.78178 0.80974 0.82215 0.84843 0.87087 0.88659 0.89214 0.90258 0.92758 0.93307 0.94304 0.96058 0.97341 0.98495 0.99183 1.02599 1.03416 1.05247 1.08837 1.08989 1.09803 1.10640 1.11772 1.12931 1.13992 1.15624 1.18974 1.21673 1.23708 1.24864 1.26219 1.29807 1.43321 1.51059 1.65259 1.66831 1.71490 1.74472 22.23782 22.38145 22.46096 22.47349 22.53513 22.55400 22.55421 22.58262 22.61878 22.62720 22.65863 22.66575 22.76334 31.48712 41.50297 41.51996 41.54494 41.54603 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 28 29 30 31 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.270917 -0.198147 -0.198917 -0.246367 -0.213729 0.184543 0.182618 -0.487901 0.111841 0.109836 0.037296 -0.353761 -0.352981 0.300511 -0.210877 -0.210755 -0.684555 -0.677194 0.278147 0.280975 0.236839 0.269855 0.269998 0.239428 0.239484 0.210325 0.237449 0.223492 0.213557 0.254477 0.225430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.270917 -0.198147 -0.198917 -0.246367 -0.213729 0.184543 0.182618 0.071221 0.111841 0.109836 0.274135 -0.083906 -0.082983 0.300511 0.028551 0.028729 -0.013290 0.016270 0.00000 -1.28029769e+00 1.40987000e+00 -2.13108871e-01 1.84718729e+02 -3.40072227e+01 1.30215009e+02 1.08417574e+01 1.03202858e+01 1.54038461e+02 -14.7927 -8.6871 -1.2394 -0.0006 0.0004 0.0008 1.2629 25.5641 31.9603 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 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|A|A|A|A|A|A|A|A|A|A|A|A -13.7965 25.2629 31.9210 63.7437 95.3525 97.8441 138.2803 163.1421 184.4926 188.9359 218.0021 241.9970 246.1561 270.0129 315.4092 348.8305 368.4792 389.1528 414.9809 448.3564 455.6489 523.0650 545.1606 548.5364 597.7463 619.5476 658.9357 681.9407 703.4706 723.6322 781.8774 785.8263 798.8281 828.3458 865.4245 907.7882 919.5735 929.3854 936.0142 942.4755 975.5895 976.0716 1006.9827 1019.8589 1072.6694 1097.1975 1099.7594 1158.2442 1169.4414 1172.7292 1177.4440 1196.9537 1211.9674 1284.2064 1307.0517 1323.9761 1331.2081 1334.6370 1365.5967 1382.8771 1399.7665 1412.8723 1418.8083 1454.2729 1455.3051 1456.8651 1465.1935 1472.5416 1487.7982 1614.5863 1619.7299 1633.9695 1635.6440 1683.0090 2991.7414 2994.5892 3027.7111 3029.5682 3087.3952 3091.1659 3094.8341 3100.3948 3106.7915 3139.6447 3153.0637 3164.6488 3174.6264 5.2773 4.2427 4.9536 4.0023 6.8837 4.2545 4.9895 4.4205 1.7170 1.6915 2.4909 1.2093 4.8838 4.6165 10.8357 4.2698 4.4179 3.4863 3.2094 2.5510 4.8719 7.0275 3.9080 7.3513 4.9395 7.4257 4.8447 6.8940 5.1274 3.0357 4.0291 5.3535 1.8356 4.6100 3.6750 1.3906 3.6720 1.2417 3.4919 1.3877 1.4119 5.8879 1.3459 2.0061 2.5859 2.2385 2.1504 2.0641 1.1808 2.0198 2.6481 2.9449 3.3168 1.4788 1.3552 1.3795 1.4400 1.4266 5.5058 1.2554 1.2287 1.5810 2.3003 2.4732 2.7864 1.0560 1.0476 1.0499 1.0487 7.6741 7.8018 12.0539 11.2995 12.0036 1.0356 1.0360 1.0591 1.0868 1.0994 1.1024 1.0987 1.1008 1.1008 1.0864 1.0906 1.0956 1.1004 0.0006 0.0016 0.0030 0.0096 0.0369 0.0240 0.0562 0.0693 0.0344 0.0356 0.0697 0.0417 0.1744 0.1983 0.6351 0.3061 0.3534 0.3111 0.3256 0.3021 0.5959 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