Gaussian 09 GINC-KIMIK2034 CBGUSER 000282543 EM64L-G09RevD.01 30-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 314.2328999999998 0 1 AuxInfo=1/0/N:19,18,21,20,15,14,17,16,25,23,22,24,7,6,9,8,13,12,11,10,4,3,5,1,2/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:36O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s3s8;s4s9s10;s3;s4s12;s6;s7;s8;s9;s14;s15;s16s18;s17s19;s12;s13;s5s22;s23s24;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13803.inp" -scrdir="/scratch/" chk=000282543.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 000282543 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 5 5 10 12 11 13 24 7 8 14 9 15 10 16 11 17 11 13 22 23 18 26 19 27 20 28 21 29 20 30 21 31 32 33 24 34 25 35 25 36 1.219 1.2194 1.336 1.3833 1.3385 1.3832 1.4839 1.4724 1.4143 1.4101 1.4147 1.4101 1.4695 1.4098 1.468 1.4103 1.4669 1.4315 1.4316 1.4345 1.3916 1.0923 1.3916 1.0923 1.3911 1.0947 1.3909 1.0948 1.402 1.0902 1.4022 1.0903 1.0896 1.0894 1.3762 1.0989 1.3679 1.0933 1.4331 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 1 1 2 7 7 8 6 6 9 6 6 10 7 7 11 3 3 8 4 4 9 3 3 13 4 4 12 6 6 18 7 7 19 8 8 20 9 9 21 14 14 20 15 15 21 16 16 18 17 17 19 12 12 24 13 13 25 5 5 22 23 23 24 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 2 24 24 8 14 14 9 15 15 10 16 16 11 17 17 8 11 11 9 10 10 13 22 22 12 23 23 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 24 34 34 25 35 35 22 25 25 24 36 36 118.2667 118.4737 125.0599 117.5241 117.4161 120.7016 120.8177 118.4807 120.696 120.8385 118.4655 119.7097 120.0143 120.276 119.7447 120.0068 120.2485 119.4865 120.9447 119.5688 119.4495 120.9713 119.5792 120.9766 119.2826 119.7408 120.367 119.8798 119.7532 121.0799 119.5458 119.3742 121.0761 119.5418 119.3821 120.4882 119.4452 120.0666 120.5062 119.3903 120.1036 120.1237 120.0102 119.8661 120.1663 119.9872 119.8466 119.8132 120.1298 120.057 119.7791 120.1654 120.0555 118.415 119.4433 122.1418 119.7366 118.2696 121.9938 119.6171 118.0665 122.3164 120.0381 121.6864 118.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 10 10 13 13 11 11 1 1 2 2 8 8 14 14 7 7 14 14 7 7 8 8 6 6 15 15 6 6 9 9 6 6 16 16 6 6 10 10 7 7 17 17 7 7 11 11 3 3 8 8 3 3 22 22 3 3 13 13 4 4 12 12 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 14 14 30 30 15 15 31 31 12 12 34 34 13 13 35 35 5 5 22 22 3 3 3 3 4 4 4 4 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 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 10 10 12 12 11 11 13 13 24 24 24 24 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 11 11 11 11 13 13 13 13 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 8 11 13 22 9 10 12 23 22 25 22 25 9 15 9 15 10 16 10 16 18 26 18 26 11 17 11 17 19 27 19 27 3 11 3 11 20 28 20 28 4 10 4 10 21 29 21 29 4 9 4 9 4 23 4 23 24 34 24 34 25 35 25 35 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 16 32 16 32 17 33 17 33 5 25 5 25 24 36 24 36 23 36 23 36 -179.9997 -0.0009 0.0012 -179.9999 -179.9993 -0.0001 0.0004 179.999 -179.9575 0.0365 0.0162 -179.9897 -0.007 179.9923 179.9948 -0.0059 0.0074 -179.9929 -179.9944 0.0053 179.9955 -0.0055 -0.0027 179.9963 0.0021 179.9998 -179.9972 0.0005 -179.9994 0.0009 -0.0001 -179.9999 179.9957 -0.0032 -0.004 179.9972 -0.003 179.9972 179.9966 -0.0032 -179.9987 0.0021 0.0036 -179.9956 -0.0006 179.9995 179.9972 -0.0028 0.0004 179.9995 179.9992 -0.0016 -0.0009 -179.9996 -179.9999 0.0015 179.9983 0.0005 -0.0028 179.9995 -179.999 -0.0005 -0.0003 179.9982 -0.0022 179.9992 179.9988 0.0002 -0.0003 -180.0 179.9995 -0.0002 -0.002 179.9997 179.9979 -0.0005 0.0002 179.9991 -179.9999 -0.001 0.0046 -179.9971 -179.9968 0.0015 0.0002 -179.9987 180.0 0.001 179.9968 0.003 -0.0055 -179.9993 0.0004 -179.9983 -179.998 0.0033 -179.9957 0.003 -0.0018 179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 14878 NPrTT= 78373 LenC2= 12396 LenP2D= 39886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.93D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01307 0.01378 0.01521 0.01551 0.01587 0.01593 0.01673 0.01687 0.01712 0.01719 0.01754 0.01827 0.01851 0.01903 0.01997 0.02044 0.02046 0.02058 0.02059 0.02065 0.02081 0.02083 0.02125 0.02125 0.02131 0.02131 0.02143 0.02161 0.02162 0.02226 0.02262 0.09841 0.15245 0.15665 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16187 0.18709 0.21918 0.22000 0.22022 0.22564 0.22650 0.23476 0.24470 0.24486 0.24830 0.24989 0.24999 0.25000 0.25000 0.25000 0.25010 0.25128 0.26299 0.29359 0.33358 0.33849 0.34062 0.34270 0.34284 0.34380 0.34433 0.34547 0.34603 0.34751 0.34786 0.34840 0.34870 0.35941 0.37089 0.38534 0.38925 0.39239 0.39988 0.40064 0.40685 0.41082 0.42944 0.43488 0.44674 0.45310 0.45929 0.45998 0.46385 0.46591 0.46768 0.46814 0.48156 0.48546 0.50723 0.54856 0.56210 0.71071 0.95563 RFO step: Lambda=-1.20945808D-06. 1 2 0.00028517 0.00000014 0.00000010 0.00000007 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 R33 R34 R35 R36 R37 R38 R39 R40 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.44178 2.43908 2.56537 2.60541 2.56995 2.60129 2.80934 2.79370 2.70930 2.69264 2.71064 2.69262 2.77399 2.68938 2.77078 2.69071 2.76121 2.74702 2.69695 2.70779 2.65449 2.06579 2.65463 2.06592 2.64954 2.06594 2.64880 2.06595 2.68295 2.06994 2.68333 2.06993 2.06880 2.06879 2.63532 2.06423 2.63018 2.06677 2.70555 2.06435 2.05253 2.05352 2.16575 2.05379 2.06365 2.09613 2.13059 2.05647 2.09641 2.13089 2.05588 2.09659 2.10010 2.08649 2.09724 2.09974 2.08620 2.07568 2.11730 2.09021 2.07538 2.11801 2.08979 2.11399 2.08061 2.08858 2.11102 2.08743 2.08473 2.11901 2.09730 2.06688 2.11947 2.09697 2.06674 2.10653 2.05625 2.12041 2.10716 2.05551 2.12051 2.09912 2.08948 2.09459 2.09950 2.08905 2.09464 2.08514 2.09984 2.09820 2.08462 2.10029 2.09828 2.06798 2.09672 2.11849 2.10300 2.05747 2.12271 2.07207 2.06514 2.14598 2.07610 2.13240 2.07469 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14138 -0.00021 0.00016 -3.14142 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14158 -3.14159 0.00000 3.14158 0.00000 0.00000 -3.14159 -0.00015 -0.00032 -0.00020 -0.00009 -0.00013 -0.00009 -0.00033 0.00011 0.00002 0.00007 0.00003 0.00007 0.00001 -0.00004 -0.00003 -0.00004 0.00007 -0.00006 -0.00010 0.00010 0.00006 0.00000 0.00006 0.00000 0.00009 -0.00001 0.00008 -0.00001 0.00007 0.00001 0.00007 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00021 0.00000 0.00024 0.00006 -0.00004 -0.00004 0.00010 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00008 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00011 -0.00009 -0.00003 -0.00002 0.00000 0.00002 0.00016 0.00007 -0.00023 0.00014 -0.00004 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 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 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0.00004 0.00008 0.00008 0.00016 0.00017 -0.00052 -0.00001 0.00078 0.00020 -0.00017 -0.00015 0.00031 -0.00017 -0.00015 0.00002 -0.00014 0.00012 0.00002 -0.00013 0.00011 -0.00006 0.00007 0.00000 -0.00005 0.00008 -0.00003 -0.00006 0.00003 0.00002 -0.00010 0.00005 0.00005 0.00020 -0.00031 0.00011 0.00004 0.00015 -0.00019 -0.00013 -0.00011 0.00024 -0.00014 -0.00010 0.00024 -0.00010 0.00042 -0.00032 -0.00011 0.00040 -0.00029 -0.00003 0.00011 -0.00008 -0.00001 0.00010 -0.00009 0.00008 -0.00007 -0.00001 0.00007 -0.00006 -0.00001 0.00066 -0.00049 -0.00017 -0.00014 0.00002 0.00012 0.00081 0.00042 -0.00123 0.00079 -0.00020 -0.00059 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00024 0.00023 -0.00020 -0.00021 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 2.44157 2.43864 2.56498 2.60518 2.56971 2.60104 2.80795 2.79397 2.70931 2.69279 2.71069 2.69275 2.77407 2.68924 2.77074 2.69060 2.76141 2.74681 2.69670 2.70809 2.65461 2.06582 2.65475 2.06595 2.64975 2.06590 2.64899 2.06592 2.68314 2.06997 2.68354 2.06997 2.06888 2.06886 2.63548 2.06440 2.62966 2.06675 2.70634 2.06454 2.05235 2.05338 2.16606 2.05362 2.06350 2.09615 2.13045 2.05659 2.09643 2.13077 2.05598 2.09653 2.10017 2.08649 2.09719 2.09983 2.08617 2.07563 2.11733 2.09023 2.07528 2.11806 2.08984 2.11419 2.08030 2.08870 2.11106 2.08758 2.08455 2.11887 2.09719 2.06712 2.11933 2.09687 2.06698 2.10643 2.05667 2.12008 2.10705 2.05591 2.12022 2.09908 2.08959 2.09451 2.09949 2.08914 2.09456 2.08522 2.09977 2.09819 2.08469 2.10023 2.09827 2.06864 2.09623 2.11832 2.10286 2.05749 2.12283 2.07288 2.06555 2.14475 2.07688 2.13220 2.07410 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14157 0.00002 -0.00004 3.14155 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000058 0.001986 0.000285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127991e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 5 5 10 12 11 13 24 7 8 14 9 15 10 16 11 17 11 13 22 23 18 26 19 27 20 28 21 29 20 30 21 31 32 33 24 34 25 35 25 36 1.2921 1.2907 1.3575 1.3787 1.36 1.3765 1.4866 1.4784 1.4337 1.4249 1.4344 1.4249 1.4679 1.4232 1.4662 1.4239 1.4612 1.4537 1.4272 1.4329 1.4047 1.0932 1.4048 1.0932 1.4021 1.0932 1.4017 1.0933 1.4198 1.0954 1.42 1.0954 1.0948 1.0948 1.3946 1.0923 1.3918 1.0937 1.4317 1.0924 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 1 1 2 7 7 8 6 6 9 6 6 10 7 7 11 3 3 8 4 4 9 3 3 13 4 4 12 6 6 18 7 7 19 8 8 20 9 9 21 14 14 20 15 15 21 16 16 18 17 17 19 12 12 24 13 13 25 5 5 22 23 23 24 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 2 24 24 8 14 14 9 15 15 10 16 16 11 17 17 8 11 11 9 10 10 13 22 22 12 23 23 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 24 34 34 25 35 35 22 25 25 24 36 36 117.601 117.6583 124.0881 117.6736 118.2383 120.0992 122.0736 117.8271 120.1156 122.0913 117.7932 120.1258 120.3271 119.5471 120.1631 120.3065 119.5304 118.9278 121.3122 119.76 118.9106 121.3531 119.7363 121.1229 119.2101 119.667 120.9525 119.6012 119.4464 121.4102 120.1663 118.4235 121.4368 120.1478 118.4154 120.6953 117.8143 121.4904 120.7316 117.7722 121.4962 120.2704 119.7185 120.011 120.2923 119.6935 120.0143 119.4699 120.312 120.2181 119.4397 120.3378 120.2225 118.4863 120.1334 121.3803 120.493 117.8844 121.6225 118.7206 118.3236 122.9558 118.9516 122.1775 118.8709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 10 10 13 13 11 11 1 1 2 2 8 8 14 14 7 7 14 14 7 7 8 8 6 6 15 15 6 6 9 9 6 6 16 16 6 6 10 10 7 7 17 17 7 7 11 11 3 3 8 8 3 3 22 22 3 3 13 13 4 4 12 12 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 14 14 30 30 15 15 31 31 12 12 34 34 13 13 35 35 5 5 22 3 3 3 3 4 4 4 4 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 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 10 10 12 12 11 11 13 13 24 24 24 24 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 11 11 11 11 13 13 13 13 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 8 11 13 22 9 10 12 23 22 25 22 25 9 15 9 15 10 16 10 16 18 26 18 26 11 17 11 17 19 27 19 27 3 11 3 11 20 28 20 28 4 10 4 10 21 29 21 29 4 9 4 9 4 23 4 23 24 34 24 34 25 35 25 35 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 16 32 16 32 17 33 17 33 5 25 5 25 24 36 24 36 23 36 23 180.0003 0.0001 -0.0001 -180.0002 180.0004 0.0 0.0 180.0001 -180.0124 -0.0119 0.0092 180.0097 -0.0001 179.9998 179.9997 -0.0004 -0.0002 179.9999 -180.0 0.0001 180.0001 0.0001 -0.0001 -180.0001 0.0 -179.9998 -179.9998 0.0003 179.9999 -0.0001 -0.0002 179.9997 180.0004 0.0006 0.0003 -179.9996 -0.0001 -180.0001 180.0001 0.0001 -180.0001 0.0003 -0.0002 180.0002 -0.0002 -180.0001 180.0 0.0 0.0 -180.0004 179.9998 -0.0006 0.0001 180.0 180.0002 0.0001 179.9998 0.0 -0.0003 179.9999 -179.9999 -0.0002 0.0001 -180.0001 0.0 180.0 -179.9999 0.0001 0.0 180.0001 -179.9999 0.0001 0.0 -179.9999 180.0 0.0001 0.0 180.0 179.9999 -0.0001 0.0 179.9999 180.0 -0.0001 0.0001 180.0001 -179.9999 0.0 180.0007 0.0002 0.0005 -180.0 -0.0002 -180.0005 180.0001 -0.0003 -180.0005 -0.0002 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:19,18,21,20,15,14,17,16,25,23,22,24,7,6,9,8,13,12,11,10,4,3,5,1,2/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:36O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s3s8;s4s9s10;s3;s4s12;s6;s7;s8;s9;s14;s15;s16s18;s17s19;s12;s13;s5s22;s23s24;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163462 0.000000 5.954186 5.023268 0.000000 6.296428 6.341237 2.842754 0.000000 1.218954 1.219431 4.901692 5.663328 0.000000 9.555004 8.723159 3.703563 4.233223 8.568618 0.000000 9.667936 9.156948 4.230361 3.705192 8.808369 1.472394 0.000000 8.370023 7.392212 2.424230 3.766182 7.325736 1.414338 2.508937 0.000000 8.622700 8.366806 3.762256 2.424629 7.868505 2.509219 1.414744 2.916710 0.000000 7.061061 6.313347 1.335996 2.442246 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1.290705 4.899760 5.674961 0.000000 9.659507 8.772307 3.739699 4.272731 8.601615 0.000000 9.769587 9.218523 4.269254 3.741518 8.843087 1.478362 0.000000 8.451127 7.413826 2.434246 3.785184 7.333957 1.433698 2.523277 0.000000 8.696943 8.414343 3.780771 2.434612 7.880025 2.524096 1.434409 2.917069 0.000000 7.144981 6.350838 1.357533 2.460155 6.099520 2.514535 2.911867 1.467933 2.531833 0.000000 7.292057 6.948108 2.457570 1.359961 6.432433 2.912922 2.514144 2.533606 1.466235 1.461169 0.000000 4.804454 4.195379 1.378724 2.462999 3.784972 4.855070 5.070219 3.688825 4.221386 2.340535 2.755811 0.000000 5.019365 5.050179 2.466952 1.376542 4.298539 5.073395 4.855583 4.226593 3.687262 2.759358 2.341443 1.453661 0.000000 10.894314 9.830188 4.882292 5.697293 9.781914 1.424885 2.540273 2.448064 3.837166 3.800042 4.337366 6.111596 6.459125 0.000000 11.091002 10.624309 5.693766 4.882802 10.208203 2.540477 1.424871 3.836482 2.448224 4.336261 3.798948 6.455346 6.110772 2.991979 0.000000 8.685804 7.302735 2.826839 4.957230 7.471589 2.478183 3.828927 1.423159 4.340220 2.498128 3.829347 4.205549 5.106941 2.817624 5.018031 0.000000 9.154162 9.200301 4.953567 2.825915 8.500834 3.830104 2.479156 4.340928 1.423863 3.828388 2.497046 5.101409 4.202447 5.018824 2.817491 5.764072 0.000000 11.066876 9.739775 5.081691 6.520764 9.876265 2.467733 3.829545 2.827059 4.991764 4.294873 5.188746 6.426562 7.053581 1.404695 4.396609 2.437244 6.275524 0.000000 11.439860 11.241320 6.516806 5.081008 10.680478 3.829956 2.468107 4.991318 2.827253 5.187389 4.293357 7.048588 6.424077 4.396687 1.404770 6.274810 2.436707 5.801258 0.000000 10.037819 8.549733 4.228912 6.213749 8.804431 2.862982 4.341233 2.455274 5.200484 3.789342 4.988689 5.607625 6.475778 2.449385 5.249114 1.402076 6.595095 1.419758 6.618805 0.000000 10.544817 10.594034 6.209935 4.227595 9.902478 4.342436 2.864184 5.200912 2.455992 4.987628 3.788041 6.470158 5.604131 5.249947 2.449893 6.595009 1.401687 6.619526 1.419960 7.204878 0.000000 3.633815 2.768795 2.420367 3.752995 2.479392 6.133788 6.469059 4.854579 5.648223 3.648112 4.182307 1.427165 2.490708 7.302572 7.866166 5.061643 6.489053 7.433079 8.475474 6.429849 7.870599 0.000000 4.159852 4.816235 3.759856 2.428311 3.779430 6.479437 6.143209 5.658980 4.862901 4.191336 3.657775 2.492857 1.432901 7.876747 7.311037 6.498491 5.069115 8.486038 7.440481 7.880479 6.436535 2.864485 0.000000 2.379920 2.385740 3.680565 4.188549 1.486641 7.279902 7.419432 6.087580 6.411141 4.765377 4.974296 2.424888 2.812045 8.524981 8.764881 6.418074 7.014462 8.753613 9.201968 7.799004 8.416136 1.394554 2.432332 0.000000 2.768463 3.668393 4.233280 3.699902 2.505915 7.455751 7.307999 6.452770 6.109918 5.012934 4.793869 2.854573 2.452431 8.803458 8.548861 7.060117 6.430743 9.245084 8.770049 8.462192 7.809540 2.483318 1.391833 1.431718 0.000000 11.837176 10.860062 5.866374 6.333350 10.757931 2.188787 2.776331 3.447529 4.200777 4.696330 4.993920 7.034765 7.237218 1.093171 2.664696 3.910451 5.164348 2.151746 4.010005 3.429110 5.097446 8.281448 8.625423 9.459051 9.638266 0.000000 11.957006 11.342594 6.330453 5.867389 11.016037 2.776377 2.188630 4.200057 3.447797 4.993262 4.695622 7.234403 7.034778 2.664493 1.093238 5.163729 3.910374 4.009831 2.151779 5.096639 3.429547 8.615139 8.290327 9.602535 9.485832 1.973600 0.000000 7.906883 6.367494 2.438253 5.043504 6.655315 3.452580 4.683642 2.161605 4.943432 2.675205 4.130401 3.751538 4.892760 3.910454 5.963414 1.093249 6.344844 3.440795 7.151651 2.182284 7.320264 4.346175 6.195385 5.736643 6.554183 5.003447 6.197171 0.000000 8.505182 8.795319 5.039463 2.435721 7.976016 4.684602 3.453312 4.944033 2.161772 4.129052 2.673809 4.886085 3.746643 5.964088 3.910313 6.344614 1.093255 7.152231 3.440449 7.320199 2.181998 6.186278 4.352156 6.505694 5.742121 6.197705 5.003368 6.776526 0.000000 12.107605 10.708503 6.151681 7.597774 10.900960 3.454742 4.706268 3.922413 5.961847 5.390237 6.256999 7.506029 8.148891 2.167609 5.036970 3.430317 7.182944 1.095364 6.425121 2.184308 7.386217 8.476460 9.581384 9.812215 10.332706 2.468064 4.441527 4.351583 8.109196 0.000000 12.513797 12.336658 7.593795 6.150912 11.769534 4.706295 3.454832 5.961099 3.922601 6.255589 5.388717 8.143899 7.503418 5.036503 2.167404 7.181965 3.429860 6.424604 1.095360 7.385090 2.184522 9.570813 8.483723 10.289272 9.827291 4.441087 2.467617 8.108373 4.351409 6.908682 0.000000 10.393937 8.720051 4.872655 7.124794 9.126005 3.957739 5.435997 3.448515 6.268617 4.667896 5.959552 6.231872 7.246318 3.440662 6.320009 2.171112 7.672228 2.186037 7.698891 1.094764 8.299588 6.867111 8.613216 8.259608 9.063041 4.328374 6.105142 2.525711 8.368914 2.518611 8.440240 0.000000 11.029459 11.272753 7.121070 4.870929 10.491646 5.437191 3.958930 6.269149 3.449351 5.958584 4.666741 7.240417 6.227707 6.320741 3.441100 7.672197 2.171028 7.699534 2.186258 8.299583 1.094755 8.603888 6.872982 9.015285 8.264278 6.105786 4.328680 8.369080 2.525839 8.441263 2.518932 9.394278 0.000000 3.984851 2.451187 2.660978 4.646160 2.703347 6.358239 6.919699 4.977850 6.283881 4.011440 4.844248 2.189807 3.483930 7.382341 8.341721 4.870641 7.266571 7.304332 9.088995 6.155668 8.616006 1.092344 3.956783 2.173578 3.474652 8.419177 8.990681 3.983678 7.074931 8.292090 10.178493 6.427659 9.418462 0.000000 4.840449 5.797533 4.633022 2.634438 4.677539 6.897475 6.332339 6.265877 4.950412 4.825500 3.987792 3.472013 2.171458 8.319772 7.354219 7.251187 4.841653 9.069759 7.274856 8.599766 6.126088 3.957816 1.093686 3.440488 2.174769 8.966781 8.391623 7.063718 3.954381 10.159054 8.262604 9.404034 6.398817 5.050158 0.000000 2.407607 3.970681 5.324390 4.603597 2.687666 8.509702 8.290368 7.536427 7.037274 6.089652 5.783625 3.945881 3.457809 9.870759 9.485294 8.151141 7.217298 10.334388 9.609475 9.553172 8.562506 3.451036 2.179440 2.180253 1.092406 10.685502 10.452623 7.628522 6.427935 11.422934 10.642788 10.143165 8.915774 4.348611 2.547038 0.000000 0.4343759 0.1247020 0.0968873 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= 256 256 256 257 257 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 78373 LenC2= 12376 LenP2D= 39774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.33D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 256 256 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1081.58270217395 -1081.50011493530 0.082587238649 -1081.89499868986 -0.394883754563 -1081.93022653055 -0.035227840692 -1081.95957965290 -0.029353122351 -1081.96701904558 -0.007439392680 -1081.97544692322 -0.008427877632 -1081.97650737966 -0.001060456447 -1081.97658003486 -0.000072655193 -1081.97659000006 -0.000009965207 -1081.97659084249 -0.000000842428 -1081.97679266445 -0.000201821957 -1081.97679309709 -0.000000432639 -1081.97679285917 0.000000237914 -1081.97679314905 -0.000000289876 -1081.97679319297 -0.000000043919 -1081.97679319572 -0.000000002746 -1081.97679319589 -0.000000000176 -1081.97679319595 -0.000000000062 -1081.97679319598 -0.000000000021 -1081.97679320 20 1.077952210399e+03 -6.360317806012e+03 2.279935687351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59734383e+00 -5.17929774e-01 -2.65380776e-04 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.071879719 -0.066345311 0.000035641 -0.009488844 0.096193812 -0.000046198 -0.015992565 0.007917350 -0.000001018 -0.013193309 -0.012111788 0.000001143 0.067473099 -0.022786921 0.000028849 0.004480860 -0.008726650 -0.000003063 0.001996992 0.009743308 0.000004155 -0.011309860 -0.004906064 0.000000610 -0.012119536 0.001585200 -0.000003943 0.012796700 -0.006771288 -0.000001352 0.009185490 0.009558911 0.000001273 -0.001712498 0.011580367 0.000004644 0.006319189 -0.011273627 -0.000002554 0.008664515 -0.002847944 0.000002703 0.007516185 0.004983496 0.000001211 -0.011142302 0.006277625 -0.000001179 -0.009044275 -0.008968754 0.000000850 0.010809381 0.004464113 -0.000000900 0.011805562 -0.001613198 -0.000000152 -0.004195822 0.010123940 0.000000634 -0.001384721 -0.010708120 0.000001668 0.012060053 0.013297006 -0.000009422 0.020212976 -0.005625236 -0.000000792 0.003342404 -0.015141664 -0.000009915 -0.024192982 0.003533556 -0.000001760 0.000440719 0.002755751 -0.000000164 0.001133055 -0.002543242 -0.000001312 -0.000181489 -0.003026315 0.000000954 -0.000906608 0.002880627 -0.000000306 0.003052635 0.001900768 0.000000047 0.003335344 -0.000950165 -0.000000288 -0.000637192 0.003548109 -0.000000113 0.000330785 -0.003704567 -0.000000955 0.000047838 -0.004128825 0.000000140 0.000673115 0.000061556 0.000001242 0.001704825 0.001774182 -0.000000379 0.096193812 0.016251589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.99381279877 -1081.99382602659 -0.000013227818 -1081.99382262249 0.000003404103 -1081.99382754921 -0.000004926716 -1081.99382763373 -0.000000084524 -1081.99382767424 -0.000000040513 -1081.99382768621 -0.000000011971 -1081.99382768675 -0.000000000532 -1081.99382768701 -0.000000000262 -1081.99382768700 0.000000000010 -1081.99382768698 0.000000000018 -1081.99382769 11 1.076888211890e+03 -6.328934229992e+03 2.264946151539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804717 -18.804143 -14.215148 -14.033604 -14.032816 -9.986625 -9.979243 -9.978045 -9.977223 -9.976629 -9.947422 -9.945786 -9.944619 -9.943485 -9.940071 -9.938935 -9.937922 -9.929173 -9.927626 -9.926380 -9.925484 -9.924899 -9.923690 -9.921947 -9.920386 -1.113501 -0.958278 -0.926875 -0.861596 -0.828151 -0.813109 -0.790609 -0.757417 -0.732098 -0.724173 -0.708995 -0.695923 -0.675661 -0.661405 -0.629232 -0.603788 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13277 0.85882 0.99196 0.92952 1.09297 1.15518 1.03633 0.30093 0.33493 0.37067 1.13276 0.85882 0.99219 0.92873 1.36952 0.87656 1.03888 0.44873 0.18409 0.36895 1.15976 0.83020 0.88555 0.78826 0.93434 1.16425 0.81871 -0.12570 0.24046 0.27244 1.15975 0.83021 0.88468 0.78753 0.93191 1.16477 0.82299 -0.13270 0.23952 0.27549 1.15967 0.83046 0.89440 0.64942 0.99624 0.95000 0.96103 0.16193 0.06423 0.31266 1.17434 0.81373 0.75109 0.47816 0.92408 0.91111 0.76956 -0.21242 -0.10161 0.21554 1.17434 0.81373 0.75151 0.47909 0.92648 0.90987 0.76668 -0.18360 -0.13347 0.21474 1.17431 0.81372 0.74914 0.50181 0.90703 0.92463 0.78782 -0.36175 -0.08337 0.22129 1.17431 0.81372 0.74911 0.50271 0.90298 0.92905 0.78792 -0.29466 -0.14490 0.22164 1.17436 0.81371 0.76448 0.43596 0.89580 0.91901 0.76300 -0.07060 0.41212 0.21854 1.17437 0.81370 0.76525 0.43836 0.91393 0.90326 0.75768 -0.08841 0.40074 0.21727 1.17434 0.81388 0.76532 0.38544 0.90712 0.89851 0.78996 -0.10178 0.02485 0.22073 1.17436 0.81387 0.76913 0.38634 0.89468 0.91617 0.77559 -0.04036 0.06160 0.21193 1.17435 0.81399 0.75011 0.55637 0.93764 0.92336 0.76129 0.16828 0.05531 0.24513 1.17435 0.81399 0.75008 0.55696 0.92937 0.93175 0.76132 0.12573 0.09808 0.24465 1.17437 0.81394 0.75535 0.56581 0.96818 0.91326 0.73210 0.20488 0.08466 0.21904 1.17438 0.81394 0.75555 0.56491 0.95804 0.92350 0.73127 0.17354 0.11580 0.21941 1.17442 0.81408 0.75623 0.53993 0.93290 0.92820 0.73957 0.07599 0.05435 0.23812 1.17442 0.81407 0.75653 0.54029 0.94046 0.92138 0.73791 0.11854 0.01155 0.23749 1.17440 0.81411 0.75409 0.54386 0.91290 0.94662 0.74835 -0.04870 0.15325 0.24233 1.17440 0.81411 0.75385 0.54368 0.91522 0.94384 0.74950 -0.04637 0.15074 0.24286 1.17437 0.81391 0.75532 0.60912 0.91191 0.97470 0.73078 0.16841 0.17848 0.19490 1.17438 0.81399 0.75475 0.57381 0.91257 0.95385 0.74746 -0.01731 0.17024 0.22519 1.17441 0.81395 0.76927 0.37256 0.79957 0.93225 0.83727 -0.10143 -0.25090 0.23100 1.17438 0.81405 0.75532 0.56890 0.96402 0.90684 0.74462 0.14728 0.07560 0.22041 0.51915 0.24776 0.51899 0.24725 0.51097 0.18903 0.51107 0.19056 0.51548 0.25002 0.51547 0.24982 0.51522 0.24386 0.51527 0.24429 0.50251 0.18275 0.51041 0.21943 0.50580 0.20180 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 32 33 34 35 36 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.204063 -0.199232 0.031723 0.035861 0.019980 0.276406 0.280632 0.365384 0.358146 -0.326384 -0.296154 0.121629 0.036691 -0.385816 -0.386273 -0.431596 -0.430333 -0.253785 -0.252651 -0.241220 -0.241825 -0.511882 -0.308955 0.422054 -0.371414 0.233084 0.233751 0.299999 0.298366 0.234503 0.234714 0.240925 0.240437 0.314737 0.270160 0.292400 0.00000 2.84789199e+00 -5.76337979e-01 1.59636301e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2386 -1.4649 0.0004 7.3854 -157.9825 -127.0914 -147.0216 10.6927 -0.0042 0.0001 -13.9507 16.9404 -2.9897 10.6927 -0.0042 0.0001 420.3833 -0.8356 0.0510 50.5161 -57.4393 0.0348 -26.7933 1.5779 0.0152 -0.0032 -11756.2880 -2819.0425 -155.8892 267.1647 -0.1595 77.4224 0.0171 0.0411 0.0269 -2061.3233 -1787.1378 -629.7186 0.0197 -0.0059 -16.5657 0 -1081.9938277 5.223E-9 1.236E-4 -10.3720134,12.5947997,-2.2227863,7.9497237,-0.0031274,0.0000942 C01 [X(C20H11N3O2)] 2.847892 -0.576338 0.0001596 @ 0.000155820 0.000058113 0.000016877 0.000094549 -0.000310034 0.000016979 0.000083185 -0.000056576 -0.000000001 0.000030951 0.000082874 -0.000000040 0.000050339 0.000106681 -0.000047710 -0.000064015 0.000057311 0.000000579 -0.000031986 -0.000065035 -0.000000596 0.000029107 0.000073484 -0.000000603 0.000007981 -0.000050743 0.000000737 -0.000203733 0.000114911 0.000000673 -0.000085642 -0.000131358 -0.000000795 0.000032052 0.000008645 -0.000000930 0.000174480 0.000090700 0.000000637 0.000080505 -0.000006280 -0.000000043 0.000074745 0.000024938 0.000000027 -0.000126180 -0.000148736 0.000000005 -0.000154497 0.000093114 -0.000000149 0.000047905 0.000010859 -0.000000096 0.000046895 0.000005138 0.000000136 0.000008251 0.000056691 0.000000114 0.000010372 -0.000054626 -0.000000020 0.000226351 -0.000240344 0.000001661 -0.000312470 -0.000053220 -0.000000872 -0.000694946 0.000487309 0.000011624 0.000510292 -0.000203991 0.000001748 -0.000003930 -0.000016016 -0.000000029 -0.000008040 0.000011670 0.000000061 0.000026953 0.000039552 -0.000000001 0.000031165 -0.000030120 0.000000016 0.000004139 0.000017676 0.000000046 0.000007158 -0.000018828 -0.000000051 -0.000007358 0.000024794 -0.000000056 -0.000001917 -0.000026982 -0.000000021 0.000022019 0.000054474 0.000000089 0.000003928 0.000006042 -0.000000033 -0.000064427 -0.000012087 0.000000042 314.2328999999998 AuxInfo=1/0/N:19,18,21,20,15,14,17,16,25,23,22,24,7,6,9,8,13,12,11,10,4,3,5,1,2/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:36O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s3s8;s4s9s10;s3;s4s12;s6;s7;s8;s9;s14;s15;s16s18;s17s19;s12;s13;s5s22;s23s24;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000282543 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:19,18,21,20,15,14,17,16,25,23,22,24,7,6,9,8,13,12,11,10,4,3,5,1,2/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:36O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s3s8;s4s9s10;s3;s4s12;s6;s7;s8;s9;s14;s15;s16s18;s17s19;s12;s13;s5s22;s23s24;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14400.inp" -scrdir="/scratch/" chk=000282543-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 000282543 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000696 0.000124 0.002777 0.000480 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.349673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.1060681569 272 644 272 84 84 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 36 36 36 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 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:19,18,21,20,15,14,17,16,25,23,22,24,7,6,9,8,13,12,11,10,4,3,5,1,2/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:36O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s3s8;s4s9s10;s3;s4s12;s6;s7;s8;s9;s14;s15;s16s18;s17s19;s12;s13;s5s22;s23s24;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281445 0.000000 6.027081 5.037871 0.000000 6.363159 6.402793 2.874282 0.000000 1.292137 1.290704 4.899759 5.674961 0.000000 9.659507 8.772307 3.739699 4.272731 8.601615 0.000000 9.769587 9.218523 4.269254 3.741518 8.843087 1.478361 0.000000 8.451127 7.413827 2.434247 3.785184 7.333957 1.433698 2.523276 0.000000 8.696944 8.414343 3.780771 2.434612 7.880025 2.524096 1.434409 2.917069 0.000000 7.144982 6.350838 1.357533 2.460154 6.099520 2.514535 2.911866 1.467933 2.531833 0.000000 7.292058 6.948108 2.457570 1.359961 6.432433 2.912921 2.514143 2.533605 1.466235 1.461169 0.000000 4.804454 4.195379 1.378724 2.462998 3.784972 4.855070 5.070220 3.688826 4.221387 2.340536 2.755811 0.000000 5.019365 5.050179 2.466951 1.376541 4.298539 5.073394 4.855582 4.226593 3.687262 2.759358 2.341443 1.453661 0.000000 10.894314 9.830188 4.882292 5.697292 9.781914 1.424885 2.540273 2.448064 3.837167 3.800042 4.337365 6.111596 6.459124 0.000000 11.091002 10.624309 5.693766 4.882802 10.208202 2.540476 1.424871 3.836481 2.448224 4.336260 3.798948 6.455346 6.110771 2.991979 0.000000 8.685804 7.302735 2.826839 4.957230 7.471588 2.478184 3.828927 1.423159 4.340221 2.498128 3.829347 4.205549 5.106941 2.817624 5.018031 0.000000 9.154163 9.200301 4.953567 2.825916 8.500834 3.830104 2.479156 4.340928 1.423863 3.828388 2.497047 5.101410 4.202447 5.018824 2.817490 5.764073 0.000000 11.066876 9.739775 5.081691 6.520764 9.876264 2.467733 3.829544 2.827059 4.991764 4.294872 5.188745 6.426563 7.053580 1.404694 4.396608 2.437244 6.275524 0.000000 11.439861 11.241320 6.516807 5.081009 10.680478 3.829956 2.468107 4.991318 2.827253 5.187388 4.293357 7.048589 6.424077 4.396688 1.404771 6.274811 2.436707 5.801258 0.000000 10.037819 8.549733 4.228913 6.213748 8.804431 2.862983 4.341233 2.455273 5.200484 3.789342 4.988689 5.607625 6.475778 2.449385 5.249114 1.402076 6.595095 1.419758 6.618805 0.000000 10.544817 10.594035 6.209936 4.227596 9.902479 4.342436 2.864185 5.200912 2.455992 4.987628 3.788041 6.470159 5.604132 5.249948 2.449894 6.595010 1.401687 6.619527 1.419959 7.204878 0.000000 3.633815 2.768794 2.420368 3.752995 2.479392 6.133788 6.469059 4.854580 5.648224 3.648113 4.182308 1.427165 2.490708 7.302572 7.866166 5.061643 6.489054 7.433079 8.475475 6.429849 7.870600 0.000000 4.159852 4.816235 3.759855 2.428311 3.779430 6.479437 6.143209 5.658980 4.862901 4.191336 3.657776 2.492856 1.432902 7.876747 7.311037 6.498491 5.069116 8.486037 7.440481 7.880478 6.436536 2.864485 0.000000 2.379920 2.385740 3.680565 4.188548 1.486641 7.279902 7.419432 6.087580 6.411141 4.765377 4.974296 2.424887 2.812045 8.524980 8.764880 6.418074 7.014462 8.753612 9.201968 7.799003 8.416137 1.394553 2.432331 0.000000 2.768463 3.668393 4.233280 3.699902 2.505915 7.455751 7.307999 6.452770 6.109918 5.012935 4.793870 2.854573 2.452431 8.803458 8.548861 7.060117 6.430743 9.245084 8.770050 8.462192 7.809540 2.483319 1.391833 1.431718 0.000000 11.837177 10.860062 5.866374 6.333350 10.757931 2.188787 2.776331 3.447528 4.200777 4.696329 4.993920 7.034765 7.237218 1.093172 2.664696 3.910451 5.164348 2.151746 4.010005 3.429110 5.097446 8.281448 8.625423 9.459051 9.638266 0.000000 11.957005 11.342594 6.330453 5.867389 11.016036 2.776376 2.188630 4.200057 3.447796 4.993261 4.695621 7.234403 7.034778 2.664493 1.093238 5.163729 3.910374 4.009831 2.151780 5.096639 3.429547 8.615139 8.290327 9.602534 9.485832 1.973599 0.000000 7.906883 6.367495 2.438253 5.043503 6.655315 3.452580 4.683641 2.161604 4.943432 2.675205 4.130400 3.751539 4.892759 3.910453 5.963413 1.093248 6.344844 3.440794 7.151650 2.182284 7.320264 4.346175 6.195385 5.736643 6.554183 5.003446 6.197170 0.000000 8.505182 8.795318 5.039462 2.435721 7.976016 4.684602 3.453313 4.944034 2.161772 4.129052 2.673809 4.886085 3.746642 5.964088 3.910313 6.344614 1.093256 7.152231 3.440449 7.320199 2.181999 6.186278 4.352157 6.505694 5.742121 6.197704 5.003368 6.776526 0.000000 12.107605 10.708503 6.151681 7.597774 10.900960 3.454742 4.706268 3.922412 5.961847 5.390236 6.256999 7.506029 8.148890 2.167609 5.036970 3.430317 7.182945 1.095364 6.425122 2.184308 7.386218 8.476460 9.581383 9.812215 10.332706 2.468065 4.441527 4.351582 8.109196 0.000000 12.513798 12.336658 7.593795 6.150912 11.769534 4.706295 3.454832 5.961099 3.922601 6.255588 5.388717 8.143900 7.503417 5.036503 2.167404 7.181965 3.429860 6.424604 1.095360 7.385090 2.184522 9.570814 8.483723 10.289272 9.827291 4.441086 2.467617 8.108372 4.351410 6.908682 0.000000 10.393937 8.720051 4.872655 7.124793 9.126004 3.957739 5.435997 3.448515 6.268617 4.667895 5.959551 6.231873 7.246317 3.440661 6.320009 2.171111 7.672228 2.186037 7.698891 1.094764 8.299589 6.867111 8.613215 8.259608 9.063041 4.328374 6.105142 2.525711 8.368914 2.518610 8.440240 0.000000 11.029458 11.272752 7.121069 4.870929 10.491645 5.437190 3.958929 6.269149 3.449350 5.958583 4.666740 7.240416 6.227706 6.320741 3.441100 7.672197 2.171026 7.699533 2.186257 8.299582 1.094754 8.603888 6.872981 9.015284 8.264278 6.105785 4.328680 8.369079 2.525838 8.441263 2.518932 9.394277 0.000000 3.984852 2.451188 2.660978 4.646160 2.703347 6.358239 6.919699 4.977850 6.283881 4.011441 4.844248 2.189807 3.483931 7.382341 8.341720 4.870640 7.266572 7.304331 9.088995 6.155668 8.616007 1.092344 3.956783 2.173579 3.474653 8.419177 8.990681 3.983678 7.074931 8.292090 10.178493 6.427658 9.418462 0.000000 4.840449 5.797532 4.633021 2.634438 4.677538 6.897475 6.332339 6.265877 4.950412 4.825500 3.987793 3.472012 2.171458 8.319772 7.354219 7.251186 4.841654 9.069759 7.274856 8.599766 6.126088 3.957816 1.093686 3.440487 2.174769 8.966781 8.391623 7.063718 3.954381 10.159054 8.262604 9.404033 6.398817 5.050158 0.000000 2.407607 3.970680 5.324390 4.603596 2.687666 8.509702 8.290368 7.536427 7.037275 6.089653 5.783625 3.945881 3.457810 9.870759 9.485294 8.151141 7.217298 10.334388 9.609475 9.553172 8.562507 3.451037 2.179440 2.180253 1.092406 10.685502 10.452623 7.628522 6.427935 11.422934 10.642788 10.143165 8.915773 4.348612 2.547038 0.000000 C20H11N3O2 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 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:19,18,21,20,15,14,17,16,25,23,22,24,7,6,9,8,13,12,11,10,4,3,5,1,2/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:36O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s3s8;s4s9s10;s3;s4s12;s6;s7;s8;s9;s14;s15;s16s18;s17s19;s12;s13;s5s22;s23s24;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4343759 0.1247020 0.0968873 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= 14878 NPrTT= 78373 LenC2= 12376 LenP2D= 39774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.33D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 256 256 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1081.59017910569 -1081.65547789979 -0.065298794098 -1070.81360336550 10.841874534287 -1081.58991970695 -10.776316341450 -1080.87659925195 0.713320455005 -1081.97282510931 -1.096225857365 -1081.98026457254 -0.007439463227 -1081.98032363749 -0.000059064947 -1081.99281394286 -0.012490305369 -1081.99348610541 -0.000672162553 -1081.99360817973 -0.000122074325 -1081.99362401948 -0.000015839748 -1081.99362964317 -0.000005623690 -1081.99363440880 -0.000004765630 -1081.99382484741 -0.000190438608 -1081.99381915444 0.000005692969 -1081.99382595177 -0.000006797328 -1081.99382640868 -0.000000456910 -1081.99382666625 -0.000000257568 -1081.99382675728 -0.000000091034 -1081.99382676579 -0.000000008507 -1081.99382676664 -0.000000000850 -1081.99382676678 -0.000000000146 -1081.99382676676 0.000000000020 -1081.99382677 24 1.076888205219e+03 -6.328934235246e+03 2.264946135104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446752. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.18D+03 2.94D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 7.33D+02 5.91D+00. 108 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.36D+00 1.50D-01. 108 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.26D-03 4.40D-03. 101 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.52D-07 5.84D-05. 31 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.79D-11 7.54D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.15D-14 Solved reduced A of dimension 566 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 503.951 3.755 313.274 -0.002 -0.004 87.227 1075.350 24.469 749.338 -0.004 -0.009 135.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3990.900S 2018-03-31T00:27:56.000+02:00 -18.80472 -18.80414 -14.21515 -14.03360 -14.03282 -9.98663 -9.97924 -9.97805 -9.97722 -9.97663 -9.94742 -9.94579 -9.94462 -9.94349 -9.94007 -9.93894 -9.93792 -9.92917 -9.92763 -9.92638 -9.92548 -9.92490 -9.92369 -9.92195 -9.92039 -1.11350 -0.95828 -0.92688 -0.86160 -0.82815 -0.81311 -0.79061 -0.75742 -0.73210 -0.72417 -0.70900 -0.69592 -0.67566 -0.66141 -0.62923 -0.60379 -0.59114 -0.57405 -0.56400 -0.54927 -0.53690 -0.51236 -0.50312 -0.49592 -0.47741 -0.47279 -0.46718 -0.45684 -0.44534 -0.43081 -0.42684 -0.42196 -0.42044 -0.41585 -0.40436 -0.40259 -0.39597 -0.39173 -0.37796 -0.37572 -0.35649 -0.34975 -0.34267 -0.33825 -0.33614 -0.32407 -0.31893 -0.31130 -0.28643 -0.27484 -0.27299 -0.26742 -0.26412 -0.26042 -0.24252 -0.23727 -0.22981 -0.22164 -0.21928 -0.14978 -0.12517 -0.09133 -0.08288 -0.05914 -0.04043 -0.03765 -0.01924 0.02843 0.05097 0.07205 0.07682 0.08846 0.09138 0.10387 0.10865 0.11544 0.11822 0.11982 0.12750 0.13718 0.14170 0.14401 0.14773 0.14980 0.16566 0.17176 0.17771 0.18175 0.18943 0.19247 0.19832 0.20367 0.21432 0.21962 0.22951 0.23105 0.23848 0.24042 0.24734 0.24795 0.24878 0.25848 0.26831 0.27475 0.28059 0.28531 0.29396 0.30045 0.30178 0.30279 0.30604 0.31410 0.31657 0.31976 0.32059 0.32403 0.33298 0.34064 0.34522 0.34965 0.35165 0.35549 0.35630 0.36394 0.36426 0.36481 0.37015 0.37561 0.38100 0.38742 0.38829 0.38894 0.39445 0.39674 0.40110 0.40985 0.42748 0.43022 0.43366 0.44034 0.44945 0.45423 0.46483 0.46686 0.46769 0.47971 0.50306 0.50586 0.52069 0.52183 0.52969 0.53613 0.53707 0.55596 0.56508 0.57481 0.58342 0.59099 0.59489 0.60017 0.60646 0.60884 0.61262 0.63371 0.63890 0.64133 0.64310 0.65247 0.67194 0.67512 0.67727 0.70186 0.71019 0.72576 0.72985 0.74673 0.78908 0.79767 0.80342 0.81284 0.83713 0.85753 0.88114 0.90353 0.90775 0.92474 0.93120 0.94002 0.96822 0.97203 0.97676 0.98505 0.98820 0.99267 0.99909 1.01453 1.04297 1.04824 1.06249 1.08162 1.11616 1.13854 1.15512 1.17769 1.19883 1.20109 1.21783 1.22732 1.23649 1.28166 1.30182 1.30485 1.30844 1.35842 1.39822 1.43159 1.45153 1.50215 1.51022 1.52937 1.55814 1.75491 22.22124 22.31221 22.44360 22.48277 22.52462 22.54919 22.55453 22.57948 22.60179 22.60772 22.62272 22.66043 22.66525 22.68087 22.70476 22.73641 22.74213 22.75313 22.76887 22.79740 31.33940 31.54773 31.55458 41.44531 41.55557 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 32 33 34 35 36 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.204064 -0.199231 0.031727 0.035863 0.019979 0.276400 0.280614 0.365407 0.358154 -0.326411 -0.296154 0.121634 0.036683 -0.385814 -0.386262 -0.431603 -0.430332 -0.253782 -0.252649 -0.241218 -0.241825 -0.511878 -0.308956 0.422056 -0.371416 0.233085 0.233750 0.300002 0.298365 0.234502 0.234713 0.240924 0.240437 0.314736 0.270161 0.292401 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 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.204064 -0.199231 0.031727 0.035863 0.019979 0.276400 0.280614 0.365407 0.358154 -0.326411 -0.296154 0.121634 0.036683 -0.152729 -0.152512 -0.131601 -0.131967 -0.019280 -0.017936 -0.000294 -0.001388 -0.197141 -0.038795 0.422056 -0.079016 0.00000 2.84977406e+00 -5.66951563e-01 1.59833691e-04 5.03950637e+02 3.75493747e+00 3.13273684e+02 -1.88975421e-03 -3.59871443e-03 8.72271310e+01 -8.3388 -7.6022 -0.0011 0.0003 0.0010 4.2116 33.6829 46.5930 68.1917 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6693 46.5914 68.1902 88.4771 100.1515 107.3053 134.5528 190.7366 200.1926 218.1853 245.7199 287.4270 310.5782 333.9498 345.2267 398.4170 407.0284 421.2096 444.2266 444.2279 452.9645 488.5859 510.7384 560.3162 570.4332 570.9257 575.6802 600.2409 607.0020 615.4149 629.9344 686.4083 690.6968 701.5498 718.8058 745.0695 751.3304 769.5172 779.1221 788.6578 810.3052 817.6197 849.5321 861.7668 899.4465 926.2814 942.1520 952.1309 976.8840 982.9697 983.2491 993.8516 999.2452 1011.4157 1014.0008 1033.3542 1045.7996 1056.5425 1067.4081 1107.5823 1126.1826 1128.6202 1177.4881 1180.0443 1200.4247 1206.8974 1227.3421 1244.0860 1264.1824 1286.8848 1295.3128 1302.9695 1322.3443 1356.8129 1371.1060 1387.1436 1398.0079 1408.7600 1437.1879 1440.7435 1447.5395 1460.5185 1487.5422 1497.8705 1501.4829 1549.0046 1563.0208 1587.0437 1610.9751 1612.8762 1620.9921 3134.3895 3136.4129 3150.1647 3154.5589 3162.8187 3165.5650 3169.8065 3175.3053 3177.4960 3189.5787 3192.9208 7.0677 9.0899 6.3791 4.5046 7.8354 4.4206 5.4153 7.8730 6.2316 6.1732 5.3558 6.9429 4.9799 7.1027 5.3441 6.7036 8.2319 3.7877 4.1086 7.5349 3.4373 4.0031 7.0103 4.3755 7.9768 3.9667 3.5393 7.1020 8.5137 6.9181 8.1150 6.8030 7.1725 4.5434 3.1709 6.9616 2.1178 9.2167 2.1937 1.6933 2.1006 5.7284 1.5184 1.8928 1.4155 5.7186 1.5285 6.9793 1.4537 2.3563 1.6068 7.4254 1.3239 1.3607 1.5774 3.9931 1.8446 2.0420 2.9141 2.2113 1.5776 1.5561 1.0639 1.1075 3.0129 5.5248 1.7839 1.5923 4.5384 1.9712 2.4409 2.5013 4.5460 2.5532 11.7069 8.3530 9.9286 4.6795 4.0718 2.6056 3.3452 4.0089 3.3444 3.2464 7.1705 7.5127 6.6677 7.5884 5.9895 6.8224 7.1038 1.0858 1.0862 1.0906 1.0905 1.0957 1.0899 1.0929 1.0991 1.0985 1.0928 1.0962 0.0047 0.0116 0.0175 0.0208 0.0463 0.0300 0.0578 0.1688 0.1471 0.1731 0.1905 0.3379 0.2830 0.4667 0.3753 0.6269 0.8035 0.3959 0.4777 0.8761 0.4155 0.5630 1.0774 0.8094 1.5293 0.7618 0.6911 1.5076 1.8482 1.5437 1.8973 1.8885 2.0160 1.3175 0.9653 2.2769 0.7044 3.2156 0.7846 0.6205 0.8126 2.2562 0.6456 0.8282 0.6747 2.8908 0.7994 3.7278 0.8174 1.3414 0.9153 4.3213 0.7788 0.8201 0.9556 2.5122 1.1887 1.3430 1.9562 1.5983 1.1789 1.1679 0.8691 0.9087 2.5580 4.7414 1.5832 1.4520 4.2734 1.9234 2.4130 2.5019 4.6835 2.7693 12.9668 9.4697 11.4329 5.4717 4.9552 3.1866 4.1298 5.0383 4.3602 4.2915 9.5245 10.6206 9.5975 11.2611 9.1584 10.4566 10.9978 6.2853 6.2954 6.3763 6.3936 6.4579 6.4350 6.4697 6.5289 6.5344 6.5505 6.5847 0.4054 0.0054 0.3213 0.0849 0.4592 3.1169 2.5488 1.1079 1.0391 0.7959 0.4401 0.3629 0.0636 1.6713 0.0106 1.7784 1.4511 0.0825 11.2792 1.8209 0.3141 0.4330 2.3694 0.6369 3.5489 16.7280 1.7058 0.0318 4.0181 3.3370 0.5447 7.7750 6.8131 13.3227 8.2583 9.8726 79.6698 33.3522 0.7742 84.2594 1.8775 2.8277 13.6293 25.3766 0.7794 1.6125 27.6282 2.2790 0.0016 1.5260 3.9824 1.1200 0.2482 1.0880 0.0645 42.2157 9.2526 31.1271 7.5958 0.8002 1.8972 21.4465 1.5832 8.4625 83.7266 450.7918 47.2596 0.8434 22.4480 0.9659 15.9738 14.7586 1.5750 108.9389 88.8465 24.2562 38.1169 45.1468 7.5442 47.4185 26.3630 15.4464 19.4999 4.2952 22.6863 2.9335 1.2319 9.5960 65.7746 6.1501 9.7117 0.9645 3.6433 20.1861 1.6800 2.4176 5.5449 17.6434 30.0501 37.9123 3.6155 3.6053 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 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