Gaussian 09 GINC-KIMIK2033 CBGUSER 000044073 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.6017095999998 0 1 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31ClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3416.inp" -scrdir="/scratch/" chk=000044073.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000044073 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 35 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 18 19 20 21 21 22 17 23 23 23 11 12 24 31 24 10 10 16 17 18 15 21 19 20 23 15 16 24 25 22 19 20 26 27 28 22 29 30 1.7249 1.3661 1.3659 1.365 1.3847 1.3612 1.3599 0.9811 1.2332 1.2534 1.2534 1.4229 1.3838 1.3847 1.3948 1.3948 1.3949 1.395 1.4913 1.3948 1.3949 1.4581 1.0875 1.3948 1.3949 1.3948 1.0862 1.0877 1.0865 1.3949 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 24 8 8 9 5 5 17 5 5 15 19 19 20 15 15 16 12 12 14 10 10 14 1 1 11 11 11 20 13 13 17 13 13 18 12 12 22 16 16 21 2 2 2 3 3 4 6 6 7 5 6 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 23 23 23 24 24 24 12 31 9 16 16 17 18 18 15 21 21 20 23 23 16 24 24 14 25 25 14 22 22 11 19 19 20 26 26 17 27 27 18 28 28 22 29 29 21 30 30 3 4 13 4 13 13 7 14 14 117.6991 111.8517 122.264 118.8664 118.8697 120.4754 117.9837 121.5409 119.9919 120.0055 120.0025 119.9991 120.0385 119.9624 119.9986 118.4419 121.5594 119.9975 120.9477 119.0446 121.1074 118.8892 120.0034 121.7144 119.041 119.2445 119.2177 121.6013 119.1768 119.9968 119.6548 120.3484 120.001 121.0815 118.9174 120.0067 120.2967 119.6966 119.9912 122.2787 117.7301 105.0986 105.5472 113.6338 105.5545 113.5998 112.6292 122.3888 112.3302 125.281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 31 31 8 8 9 9 5 5 18 18 5 5 17 17 5 5 21 21 5 5 15 15 20 20 23 23 19 19 23 23 19 19 19 20 20 20 16 16 24 24 15 15 24 24 15 15 16 16 10 10 14 14 1 1 11 11 11 11 26 26 12 12 29 29 5 5 5 5 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 11 11 12 12 24 24 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 15 15 15 15 16 16 16 16 24 24 24 24 22 22 22 22 19 19 19 19 20 20 20 20 22 22 22 22 17 18 15 21 7 14 14 22 14 22 1 19 1 19 20 26 20 26 14 25 14 25 22 29 22 29 17 27 17 27 18 28 18 28 2 3 4 2 3 4 12 25 12 25 10 22 10 22 6 7 6 7 21 30 21 30 13 27 13 27 13 28 13 28 16 30 16 30 119.9981 -60.0701 -45.0639 135.0039 -0.0555 -179.9942 -179.9914 0.0098 -0.0199 179.9812 -0.0985 179.9352 179.9722 0.0058 -179.9317 -0.6782 -0.0006 179.2528 -179.9228 -1.0945 0.0094 178.8378 179.9345 -0.0836 0.0023 179.9841 -0.0091 179.9995 -179.9449 0.0637 0.0143 -179.8329 179.9502 0.103 179.9388 -59.9648 59.9793 0.003 120.0993 -119.9565 -0.0095 -178.8601 -179.984 1.1654 179.9991 -0.0021 -0.0272 179.9716 89.9389 -89.9976 -90.0352 90.0283 -179.9874 0.0016 0.0138 -179.9972 -179.9682 0.0232 -0.0009 179.9904 -0.0095 179.8411 -179.2813 0.5693 -0.0139 179.9966 -179.9959 0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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= 13203 NPrTT= 69159 LenC2= 10610 LenP2D= 33757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.66D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00100 0.00241 0.01293 0.01481 0.01794 0.01902 0.01967 0.01975 0.02120 0.02150 0.02159 0.02161 0.02169 0.02180 0.02199 0.02211 0.02231 0.02244 0.02265 0.02294 0.02440 0.02930 0.03390 0.05655 0.09897 0.10551 0.11275 0.15115 0.15518 0.15767 0.15948 0.15955 0.16068 0.16303 0.19398 0.20658 0.22132 0.22419 0.23002 0.23535 0.23618 0.23919 0.24517 0.24708 0.24814 0.24869 0.24924 0.25150 0.25587 0.26540 0.26672 0.26753 0.28802 0.31864 0.32738 0.33989 0.35111 0.35175 0.35183 0.35227 0.35287 0.35391 0.36668 0.37710 0.41812 0.42662 0.42959 0.43453 0.45177 0.46041 0.46337 0.46619 0.46746 0.47617 0.47921 0.48589 0.49355 0.49869 0.50425 0.51207 0.51378 0.51949 0.54373 0.76590 0.80730 0.88144 RFO step: Lambda=-1.49353615D-08. 1 2 3 0.00181231 0.00000200 0.00000000 0.00000111 0.00000005 0.00000005 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 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 3.40893 2.67329 2.67138 2.69225 2.66013 2.66035 2.63248 1.88096 2.35842 2.43885 2.43960 2.79663 2.67508 2.67319 2.67193 2.67145 2.67025 2.67275 2.83930 2.66665 2.67817 2.84469 2.06665 2.66825 2.65516 2.65813 2.06720 2.06593 2.06635 2.65312 2.06529 2.06532 2.12845 1.91926 2.17252 2.05515 2.05483 2.05135 2.13704 2.09059 2.15229 2.01279 2.11622 2.10543 2.08461 2.09226 2.07251 2.03806 2.17219 2.08874 2.11704 2.07735 2.10926 2.05217 2.11896 2.09272 2.08693 2.10353 2.09475 2.08852 2.09978 2.08233 2.10755 2.09319 2.08966 2.09887 2.09465 2.08041 2.08094 2.12165 2.08902 2.07552 2.11857 1.86874 1.84546 1.96253 1.84730 1.96629 1.96459 2.15952 1.93986 2.17811 2.46291 -0.77735 -0.47936 2.72741 -0.16546 3.08596 2.76828 -0.45257 -0.41141 2.65092 -0.09339 3.05249 -3.13905 0.00683 -3.05189 0.07260 -0.01111 3.11338 -3.08239 0.04787 -0.00972 3.12054 3.06795 -0.05372 -0.00993 -3.13160 -0.00963 -3.13499 -3.10603 0.05179 0.00538 -3.13588 3.10159 -0.03968 -2.62055 -0.50683 1.58043 0.56589 2.67960 -1.51632 0.03112 -3.09939 -3.08072 0.07195 3.02525 -0.03403 -0.14856 3.07535 2.16508 -0.86528 -0.94488 2.30795 -3.04719 0.08187 0.01468 -3.13944 -3.13383 -0.00833 0.00348 3.12898 0.00505 -3.13687 -3.11933 0.02194 0.00746 -3.12129 3.12865 -0.00010 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00003 0.00006 -0.00004 0.00008 -0.00005 0.00000 -0.00002 -0.00002 -0.00005 0.00006 0.00005 -0.00004 -0.00002 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00008 0.00012 -0.00004 -0.00009 0.00006 0.00002 -0.00005 -0.00015 0.00018 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 -0.00004 0.00000 0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00008 -0.00007 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00007 0.00017 -0.00022 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00169 0.00172 -0.00138 -0.00124 0.00002 -0.00009 -0.00056 -0.00072 -0.00063 -0.00080 -0.00004 -0.00002 -0.00008 -0.00006 0.00008 -0.00001 0.00011 0.00003 0.00009 0.00014 -0.00005 0.00000 -0.00013 -0.00014 0.00000 0.00000 0.00009 0.00017 0.00054 0.00062 -0.00004 -0.00004 -0.00050 -0.00049 -0.00187 -0.00178 -0.00207 -0.00142 -0.00133 -0.00162 0.00008 0.00002 0.00019 0.00014 -0.00024 -0.00006 -0.00036 -0.00018 0.00112 0.00102 0.00125 0.00114 0.00018 0.00017 0.00001 0.00000 -0.00002 -0.00010 -0.00003 -0.00012 -0.00006 -0.00006 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00007 0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00005 0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00075 0.00070 -0.00067 -0.00049 0.00000 0.00006 -0.00004 -0.00002 -0.00005 -0.00002 -0.00012 -0.00007 -0.00008 -0.00003 0.00008 0.00012 0.00003 0.00007 0.00017 0.00008 -0.00002 -0.00010 -0.00013 -0.00011 0.00004 0.00006 0.00000 0.00004 0.00001 0.00006 0.00001 -0.00007 -0.00001 -0.00008 -0.00141 -0.00140 -0.00139 -0.00140 -0.00139 -0.00137 -0.00002 0.00006 -0.00007 0.00001 0.00006 0.00004 0.00012 0.00009 -0.00021 -0.00016 -0.00026 -0.00021 -0.00004 -0.00004 -0.00002 -0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00006 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 -0.00009 0.00008 0.00009 -0.00007 0.00007 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00007 -0.00004 -0.00001 -0.00004 0.00009 -0.00007 -0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00007 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00007 0.00006 0.00000 0.00001 -0.00002 -0.00014 0.00018 -0.00005 -0.00007 0.00004 0.00002 -0.00004 -0.00022 0.00024 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00005 -0.00002 0.00008 -0.00006 0.00006 -0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00009 0.00017 -0.00017 0.00001 -0.00010 0.00000 0.00003 -0.00002 0.00244 0.00242 -0.00204 -0.00173 0.00002 -0.00003 -0.00059 -0.00074 -0.00068 -0.00082 -0.00016 -0.00009 -0.00016 -0.00009 0.00016 0.00011 0.00014 0.00009 0.00026 0.00023 -0.00007 -0.00010 -0.00026 -0.00025 0.00004 0.00005 0.00009 0.00022 0.00055 0.00068 -0.00004 -0.00010 -0.00051 -0.00057 -0.00328 -0.00317 -0.00346 -0.00282 -0.00271 -0.00299 0.00005 0.00009 0.00012 0.00015 -0.00017 -0.00002 -0.00024 -0.00009 0.00091 0.00086 0.00099 0.00093 0.00014 0.00013 0.00000 -0.00001 0.00004 -0.00008 -0.00002 -0.00015 -0.00008 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00001 3.40895 2.67320 2.67145 2.69234 2.66006 2.66041 2.63243 1.88097 2.35840 2.43883 2.43955 2.79666 2.67515 2.67315 2.67192 2.67141 2.67034 2.67267 2.83922 2.66664 2.67817 2.84467 2.06665 2.66823 2.65509 2.65815 2.06719 2.06595 2.06632 2.65315 2.06529 2.06531 2.12852 1.91932 2.17252 2.05516 2.05482 2.05122 2.13722 2.09054 2.15222 2.01283 2.11624 2.10540 2.08439 2.09250 2.07248 2.03806 2.17222 2.08875 2.11700 2.07738 2.10924 2.05214 2.11899 2.09266 2.08694 2.10358 2.09475 2.08857 2.09973 2.08231 2.10763 2.09313 2.08972 2.09880 2.09466 2.08041 2.08094 2.12166 2.08900 2.07551 2.11861 1.86872 1.84556 1.96270 1.84714 1.96629 1.96449 2.15952 1.93988 2.17809 2.46535 -0.77493 -0.48141 2.72568 -0.16544 3.08592 2.76768 -0.45331 -0.41209 2.65010 -0.09355 3.05240 -3.13921 0.00674 -3.05173 0.07271 -0.01097 3.11347 -3.08213 0.04810 -0.00978 3.12044 3.06769 -0.05397 -0.00989 -3.13155 -0.00954 -3.13477 -3.10548 0.05247 0.00534 -3.13599 3.10108 -0.04025 -2.62383 -0.51001 1.57698 0.56307 2.67689 -1.51931 0.03118 -3.09931 -3.08060 0.07210 3.02507 -0.03405 -0.14880 3.07526 2.16600 -0.86442 -0.94389 2.30888 -3.04705 0.08201 0.01468 -3.13945 -3.13379 -0.00842 0.00346 3.12883 0.00497 -3.13688 -3.11936 0.02197 0.00745 -3.12129 3.12863 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.008375 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.572878e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 18 19 20 21 21 22 17 23 23 23 11 12 24 31 24 10 10 16 17 18 15 21 19 20 23 15 16 24 25 22 19 20 26 27 28 22 29 30 1.8039 1.4146 1.4136 1.4247 1.4077 1.4078 1.393 0.9954 1.248 1.2906 1.291 1.4799 1.4156 1.4146 1.4139 1.4137 1.413 1.4144 1.5025 1.4111 1.4172 1.5053 1.0936 1.412 1.405 1.4066 1.0939 1.0932 1.0935 1.404 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 24 8 8 9 5 5 17 5 5 15 19 19 20 15 15 16 12 12 14 10 10 14 1 1 11 11 11 20 13 13 17 13 13 18 12 12 22 16 16 21 2 2 2 3 3 4 6 6 7 5 6 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 23 23 23 24 24 24 12 31 9 16 16 17 18 18 15 21 21 20 23 23 16 24 24 14 25 25 14 22 22 11 19 19 20 26 26 17 27 27 18 28 28 22 29 29 21 30 30 3 4 13 4 13 13 7 14 14 121.951 109.9656 124.476 117.7513 117.7332 117.5339 122.4435 119.782 123.3174 115.3246 121.2505 120.6325 119.4392 119.8777 118.7462 116.7724 124.4573 119.6762 121.2975 119.0232 120.8515 117.5808 121.4073 119.9038 119.5726 120.5232 120.0206 119.6633 120.3088 119.3087 120.7536 119.9312 119.729 120.2566 120.0144 119.1989 119.229 121.5619 119.6921 118.9186 121.3853 107.0707 105.7371 112.4446 105.8426 112.6599 112.5625 123.7312 111.1456 124.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 31 31 8 8 9 9 5 5 18 18 5 5 17 17 5 5 21 21 5 5 15 15 20 20 23 23 19 19 23 23 19 19 19 20 20 20 16 16 24 24 15 15 24 24 15 15 16 16 10 10 14 14 1 1 11 11 11 11 26 26 12 12 29 5 5 5 5 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 11 11 12 12 24 24 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 15 15 15 15 16 16 16 16 24 24 24 24 22 22 22 22 19 19 19 19 20 20 20 20 22 22 22 17 18 15 21 7 14 14 22 14 22 1 19 1 19 20 26 20 26 14 25 14 25 22 29 22 29 17 27 17 27 18 28 18 28 2 3 4 2 3 4 12 25 12 25 10 22 10 22 6 7 6 7 21 30 21 30 13 27 13 27 13 28 13 28 16 30 16 141.1143 -44.5391 -27.4656 156.2692 -9.4803 176.8122 158.6107 -25.9303 -23.5723 151.8867 -5.351 174.895 -179.8544 0.3916 -174.8604 4.1596 -0.6367 178.3833 -176.6077 2.7429 -0.5568 178.7938 175.7807 -3.0781 -0.5689 -179.4277 -0.5516 -179.6218 -177.9624 2.9674 0.3083 -179.673 177.7078 -2.2735 -150.1462 -29.0394 90.5521 32.4231 153.5299 -86.8785 1.7832 -177.5822 -176.5123 4.1223 173.3338 -1.95 -8.5119 176.2044 124.0501 -49.5768 -54.1374 132.2357 -174.5913 4.6909 0.841 -179.8768 -179.5553 -0.4774 0.1994 179.2774 0.2893 -179.7294 -178.7243 1.257 0.4274 -178.8366 179.2586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31ClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358519 0.000000 5.498136 2.168869 0.000000 5.478472 2.174664 2.174565 0.000000 3.005395 6.310518 6.320104 6.298947 0.000000 6.763824 7.608562 7.263702 8.659705 5.436320 0.000000 6.384303 8.986054 8.262450 9.584894 5.554724 2.272994 0.000000 8.657396 10.696150 10.876315 11.629922 6.261262 4.621113 4.679112 0.000000 8.159316 10.035966 9.887051 11.000360 6.289345 2.899828 2.860535 2.195299 0.000000 7.760629 9.819157 9.839680 10.721640 5.573497 3.436810 3.475562 1.253403 1.253406 0.000000 2.720288 4.967102 4.967349 4.947537 1.384718 5.463211 5.907302 7.143241 6.901449 6.341246 0.000000 3.972118 6.917785 6.930261 7.230065 1.361151 4.409632 4.527336 4.928909 4.952914 4.212367 2.349980 0.000000 3.994926 2.392410 2.391735 2.377721 4.152784 6.462561 7.383974 9.262033 8.661490 8.349638 2.768283 4.928096 0.000000 5.471346 7.814949 7.585909 8.492007 3.658493 2.341361 2.392445 3.578902 2.750451 2.453851 4.202111 2.415893 6.131461 0.000000 4.151927 6.858332 6.592545 7.307873 2.386702 3.169864 3.248525 4.721969 4.143926 3.725768 2.858553 1.394818 4.958071 1.394849 0.000000 6.416581 8.713629 8.729046 9.470519 4.150791 3.211400 3.292392 2.306009 2.306051 1.422903 4.949226 2.789640 7.092944 1.394925 2.415999 0.000000 1.724923 4.807886 4.310433 4.290470 2.403355 6.057726 6.274035 8.222639 7.746741 7.323931 1.383829 3.421467 2.415936 5.005993 3.632145 5.953257 0.000000 4.012383 4.130696 4.648026 4.630961 2.373667 5.376422 6.332872 7.176360 6.979395 6.424824 1.384718 2.931017 2.416098 4.481169 3.354766 5.122769 2.416029 0.000000 2.693875 3.679554 2.999869 2.982088 3.670134 6.532406 7.015915 9.224872 8.589841 8.275173 2.397216 4.596915 1.394860 5.922547 4.629481 6.958456 1.394867 2.789875 0.000000 4.514497 2.735996 3.467525 3.454017 3.650670 5.906140 7.068615 8.305783 7.904765 7.491097 2.397617 4.244463 1.395032 5.486103 4.415184 6.262682 2.789722 1.394824 2.416106 0.000000 5.197438 7.918836 8.165572 8.357540 2.386810 4.926982 5.060825 4.099267 4.720620 3.707775 3.515505 1.394755 6.082742 2.789622 2.415872 2.415862 4.699638 3.840846 5.871430 5.209446 0.000000 6.301803 8.760381 8.986756 9.410533 3.658666 4.439572 4.559025 2.704696 3.560571 2.426496 4.673956 2.415988 7.071956 2.416036 2.789805 1.394826 5.827126 4.855764 6.936812 6.143422 1.394894 0.000000 5.189100 1.366128 1.365870 1.365001 5.644019 7.385610 8.453514 10.529332 9.805048 9.590067 4.259551 6.383401 1.491268 7.395527 6.307170 8.400794 3.781984 3.781471 2.500410 2.499599 7.524994 8.458091 0.000000 6.104331 8.119891 7.643750 8.882066 4.837771 1.359869 1.233168 4.146287 2.502186 2.893297 5.133191 3.737093 6.608555 1.458086 2.451305 2.490154 5.695611 5.367404 6.414000 6.124433 4.247354 3.762757 7.705046 0.000000 3.571024 6.321375 5.774202 6.648560 2.646028 3.231379 3.260815 5.680233 4.797130 4.596129 2.679809 2.165231 4.368919 2.145013 1.087483 3.394932 3.070979 3.292001 3.924301 4.099573 3.407611 3.877062 5.644475 2.638241 0.000000 4.882072 4.746774 5.537486 5.516665 2.620623 5.283319 6.402764 6.545537 6.586987 5.924998 2.161844 2.832818 3.394796 4.314632 3.410584 4.689525 3.405784 1.086201 3.875947 2.145360 3.376410 4.287603 4.643710 5.329711 3.659822 0.000000 2.839438 4.041740 2.875309 2.860431 4.557755 7.229746 7.552152 10.122374 9.371086 9.129219 3.387104 5.501999 2.151726 6.721111 5.444967 7.830905 2.159111 3.877523 1.087663 3.399478 6.813216 7.870659 2.701727 7.084720 4.628393 4.963563 0.000000 5.600903 2.388826 3.717806 3.707665 4.514440 6.189139 7.629625 8.571024 8.213700 7.814931 3.376900 4.955343 2.165985 6.011593 5.104684 6.687053 3.876057 2.142789 3.407838 1.086476 5.756033 6.573631 2.724802 6.602454 4.881889 2.449737 4.305833 0.000000 5.490312 8.223287 8.632526 8.559289 2.634640 5.983984 6.129622 4.746887 5.674718 4.576214 3.813738 2.157634 6.406182 3.876276 3.402623 3.398598 5.019194 4.113720 6.205925 5.499341 1.086665 2.151378 7.852432 5.334011 4.310340 3.581159 7.154804 6.017860 0.000000 7.240258 9.606531 9.966203 10.300540 4.514996 5.285137 5.407785 2.428923 3.929743 2.682740 5.582519 3.385185 7.992929 3.415909 3.876198 2.178655 6.783216 5.690584 7.903915 6.988676 2.130347 1.087011 9.373697 4.664177 4.963540 5.003431 8.858203 7.341382 2.439097 0.000000 7.351381 8.038966 7.536225 9.110031 6.299233 0.981051 2.389164 5.262158 3.304244 4.096222 6.252542 5.319788 7.020154 3.209107 4.020902 4.069660 6.712138 6.180630 7.082188 6.580678 5.879019 5.356728 7.818941 1.950596 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6.071331 5.648057 0.000000 6.299283 9.374106 9.797601 9.690636 3.677777 4.341200 4.846169 2.788872 3.587727 2.473621 4.866216 2.430244 7.534924 2.467353 2.832179 1.411978 6.031843 5.260872 7.277451 6.648888 1.403969 0.000000 5.293397 1.414644 1.413631 1.424675 5.720059 8.894039 8.053737 11.268036 10.697539 10.358346 4.317714 6.645566 1.502491 7.903316 6.636165 8.990269 3.805145 3.814592 2.518159 2.524892 7.911560 8.999770 0.000000 7.112114 8.093805 8.873648 9.286985 4.967576 1.393049 1.248023 4.255419 2.747594 3.033734 5.298802 3.793579 7.015734 1.505347 2.484166 2.586261 6.347278 5.157420 7.136424 6.094004 4.348593 3.873821 8.208086 0.000000 4.652722 6.027275 6.485417 6.904270 2.766365 3.713811 2.787929 5.760482 4.895536 4.676513 2.746831 2.191288 4.533708 2.164430 1.093624 3.422659 3.709948 2.816878 4.507622 3.797944 3.459140 3.925588 5.848932 2.649583 0.000000 4.968194 4.886428 5.808320 5.305497 2.722616 5.091725 5.160538 6.805999 6.696634 6.083843 2.174716 2.840928 3.434454 3.948541 2.900768 4.736362 3.437833 1.093914 3.925598 2.174464 3.866619 4.708180 4.696649 4.652420 2.744026 0.000000 2.908024 4.019032 2.501226 3.392396 4.580488 9.038729 7.826564 10.717209 10.182658 9.808590 3.438210 5.769505 2.184422 7.442970 6.057111 8.384138 2.168458 3.925107 1.093245 3.449805 6.956713 8.182974 2.736137 8.032902 5.416374 5.018824 0.000000 5.718899 2.537900 4.042193 3.336148 4.638311 6.736397 6.498398 9.171777 8.779865 8.357091 3.434922 5.133651 2.180503 6.053353 4.983383 7.070769 3.914977 2.170945 3.446445 1.093463 6.300382 7.181238 2.737693 6.343503 4.357273 2.505733 4.353683 0.000000 4.972754 8.804845 8.933863 8.623434 2.570047 6.080511 6.232049 4.869406 5.712280 4.654519 3.915802 2.168356 6.672140 3.938598 3.444327 3.437137 4.901242 4.620050 6.214978 5.994705 1.092907 2.184456 8.153723 5.440395 4.350415 4.341326 7.040245 6.698618 0.000000 7.099998 10.393297 10.808486 10.617964 4.563298 5.053937 5.754061 2.453315 3.870217 2.651163 5.819771 3.433090 8.523229 3.445236 3.924617 2.163470 6.957603 6.235871 8.235376 7.632607 2.182619 1.092918 9.992942 4.746617 5.017845 5.651008 9.123052 8.149266 2.545199 0.000000 8.963280 8.909117 10.040570 10.357979 6.720553 0.995364 2.433562 4.797324 3.263140 3.818768 6.919643 5.546744 8.275036 3.263329 4.286029 3.952411 8.019374 6.474209 8.643118 7.222746 5.979127 5.301734 9.296627 1.969329 4.347387 5.809635 9.568801 7.196838 7.052560 5.991505 0.000000 0.4030392 0.0913916 0.0816515 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= 249 249 249 249 249 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 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 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 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 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= 13203 NPrTT= 69159 LenC2= 10358 LenP2D= 32890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1725.98252597252 -1725.47441767303 0.508108299485 -1725.43298381170 0.041433861332 -1725.56504277001 -0.132058958308 -1726.48864811820 -0.923605348197 -1726.40971118412 0.078936934079 -1726.44635428187 -0.036643097750 -1726.50488051076 -0.058526228882 -1726.51120025651 -0.006319745755 -1726.51201593048 -0.000815673970 -1726.51205517284 -0.000039242354 -1726.51206105206 -0.000005879226 -1726.51199174148 0.000069310582 -1726.51199066722 0.000001074263 -1726.51199228648 -0.000001619262 -1726.51199212616 0.000000160313 -1726.51199246409 -0.000000337924 -1726.51199249959 -0.000000035501 -1726.51199250078 -0.000000001195 -1726.51199250089 -0.000000000110 -1726.51199250088 0.000000000010 -1726.51199250 21 1.721641995953e+03 -8.394308222770e+03 2.782527079437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13779582e+00 8.32336878e-01 7.39175456e-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 17 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009147273 0.016716986 -0.032573215 -0.002943932 -0.011830467 0.039792161 -0.003366388 -0.032315950 -0.032277584 0.035556210 0.028267639 -0.009800812 0.009909807 0.033422477 -0.007300024 0.017237279 -0.005657252 0.023309644 -0.003268313 -0.000759388 -0.029277630 -0.030886340 0.029549964 0.028996941 -0.004467472 -0.047060406 -0.022121586 0.000459816 0.002361876 0.002392261 -0.011336921 0.001197084 0.004505176 -0.015101901 -0.010802261 0.002064817 -0.000255116 -0.003378493 0.004750660 0.009595237 0.006269050 0.003680806 -0.001134675 -0.010268401 -0.006118413 0.015033352 0.015814763 0.001741250 0.018188475 -0.010755199 0.007459919 0.008246403 -0.009036276 0.015147671 0.010516947 -0.002243385 -0.006921766 -0.003089387 -0.002592105 0.013616595 -0.003807531 0.011945966 0.005390226 0.000421435 0.015776354 0.005436513 -0.017523423 0.010476033 0.000977528 -0.013911632 -0.015417658 -0.007689982 0.004062642 -0.001347444 -0.001584756 -0.005472405 0.002269973 0.001330663 0.001709158 0.000631922 -0.004900659 0.002699630 -0.002719624 0.003346262 0.002724113 0.004207512 0.001064090 -0.006313127 -0.003293969 0.001267833 -0.004334667 -0.009429320 -0.005704587 0.047060406 0.014692841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1726.54528089715 -1726.54530528564 -0.000024388488 -1726.54530515143 0.000000134207 -1726.54530528050 -0.000000129064 -1726.54530540215 -0.000000121654 -1726.54530547656 -0.000000074406 -1726.54530547952 -0.000000002961 -1726.54530547963 -0.000000000113 -1726.54530547961 0.000000000022 -1726.54530547965 -0.000000000042 -1726.54530548 10 1.719802457965e+03 -8.259857134865e+03 2.716641606694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.737653 -24.322085 -24.321707 -24.314541 -18.859998 -18.833379 -18.817513 -18.816198 -18.793634 -14.227667 -10.171540 -10.070842 -10.029954 -10.029138 -10.011407 -10.003420 -9.986452 -9.978328 -9.969143 -9.967202 -9.967080 -9.966078 -9.965385 -9.961966 -9.216422 -7.042742 -7.028372 -7.027567 -1.204742 -1.131442 -1.126346 -1.123021 -1.045330 -1.042567 -0.971374 -0.963980 -0.860754 -0.848272 -0.810696 -0.778017 -0.755727 -0.749898 -0.720601 -0.690004 -0.665278 -0.641339 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245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 0.74385 1.22399 0.97500 1.00956 1.09608 0.92270 1.80334 1.79225 1.79154 0.22695 0.22822 0.22821 0.93438 0.78875 0.78057 0.94191 0.75829 0.73932 1.13103 0.86123 1.03086 0.91307 1.41858 1.12416 1.36646 0.49753 0.34038 0.47846 1.13103 0.86123 1.03097 0.91258 1.33989 1.40578 1.16392 0.44914 0.50277 0.36358 1.13105 0.86123 1.03203 0.91283 1.28912 1.33580 1.27866 0.42590 0.46272 0.43109 1.13225 0.85940 0.94068 0.90474 0.96381 1.18739 1.30319 0.15751 0.36528 0.45526 1.13237 0.85937 0.95507 0.88830 1.23169 1.05404 1.15998 0.45736 0.26943 0.39471 1.13256 0.85911 0.97934 0.86412 1.04245 1.24309 1.08194 0.36047 0.37319 0.27400 1.13277 0.85881 0.99258 0.93184 1.16991 1.09950 1.01321 0.34178 0.34503 0.30953 1.13278 0.85880 0.99291 0.93643 1.32697 0.94968 1.00497 0.42997 0.24974 0.30305 1.15965 0.83049 0.89311 0.64728 0.99719 0.95944 0.95493 0.17837 0.16850 0.18687 1.17442 0.81396 0.77321 0.28297 0.78826 0.84741 0.90439 -0.06074 0.07907 -0.08909 1.17447 0.81397 0.77898 0.30947 0.77841 0.92637 0.82241 -0.06398 -0.04960 0.13914 1.17427 0.81408 0.75521 0.40510 0.86939 0.86881 0.89593 -0.09753 0.04803 -0.03845 1.17433 0.81386 0.75809 0.43245 0.91895 0.89629 0.79409 -0.12268 -0.11491 0.16807 1.17431 0.81397 0.74814 0.57804 0.93121 0.90973 0.79720 0.15360 0.15692 0.22830 1.17435 0.81386 0.76200 0.40715 0.78944 0.92853 0.86335 -0.05454 -0.12071 0.17203 1.17441 0.81389 0.73576 0.75385 0.93436 0.81441 0.81050 0.09459 0.11756 0.07594 1.17433 0.81408 0.75173 0.52419 0.92704 0.84407 0.86159 0.12385 0.14289 0.15594 1.17436 0.81398 0.75269 0.55827 0.91382 0.82968 0.87639 0.12405 0.12657 0.15693 1.17438 0.81404 0.75330 0.56692 0.88930 0.85465 0.86925 0.04543 0.19801 0.16802 1.17435 0.81408 0.75146 0.57383 0.90213 0.94276 0.78294 0.03856 0.17260 0.21444 1.17439 0.81403 0.75766 0.55717 0.94783 0.90938 0.75666 0.12067 0.08110 0.20119 1.17488 0.81373 0.81520 0.35091 0.86662 0.72974 0.68910 0.10348 0.09285 0.09439 1.17461 0.81385 0.80468 0.25804 0.74565 0.89636 0.80148 0.17935 0.14683 0.08281 0.50747 0.18724 0.51016 0.20841 0.50567 0.20222 0.50974 0.21804 0.50797 0.21262 0.50523 0.20390 0.46940 0.13518 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 Cl F F F O O O O O N C C C C C C C C C C C C C C H H H H H H H 0.015103 -0.161763 -0.160893 -0.160441 -0.269507 -0.402322 -0.210278 -0.194979 -0.185311 0.024165 0.486148 0.370347 0.305170 0.281463 -0.491426 0.264530 -0.325274 -0.319718 -0.326742 -0.333292 -0.367140 -0.320060 0.269110 0.096343 0.305298 0.281432 0.292107 0.272228 0.279413 0.290873 0.395416 0.00000 4.61046192e-01 5.92200864e-01 8.53464492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1719 1.5052 2.1693 2.8887 -187.1496 -134.7933 -145.8433 0.1326 -3.3866 -5.1661 -31.2208 21.1354 10.0854 0.1326 -3.3866 -5.1661 25.5013 -94.3477 46.5332 -74.1290 17.2464 -19.7151 5.3591 -15.8337 39.9670 7.0001 -13751.6961 -1950.8095 -902.0958 -62.8691 228.4665 -99.7509 147.8096 232.6479 157.2659 -2125.0411 -2131.7395 -532.7665 -23.9746 3.7748 -99.6203 0 -1726.5453055 3.559E-9 1.173E-5 -23.2119282,15.713684,7.4982442,0.098548,-2.5178176,-3.8408587 C01 [X(C14H7Cl1F3N1O5)] 0.4610462 0.5922009 0.8534645 @ 0.000000217 -0.000003458 -0.000002821 0.000009066 -0.000000501 -0.000007462 0.000008443 -0.000009465 0.000011615 0.000017676 0.000018399 0.000014086 0.000019817 0.000008900 -0.000006564 0.000006573 0.000013801 -0.000023821 -0.000007447 0.000010603 0.000014397 -0.000001722 -0.000002959 -0.000012307 -0.000000125 0.000022560 0.000009699 0.000008059 -0.000001289 -0.000002062 -0.000010030 -0.000011093 0.000003238 -0.000013081 -0.000002492 0.000015192 0.000002318 -0.000036035 0.000031422 0.000000511 0.000003754 -0.000005682 -0.000014145 -0.000002807 -0.000000568 0.000002225 0.000005645 -0.000000538 0.000023921 -0.000007973 0.000012080 -0.000002649 0.000005551 -0.000005916 0.000003102 0.000016959 -0.000007773 -0.000001889 0.000010746 -0.000004066 0.000010986 -0.000002766 -0.000006228 -0.000000557 0.000011725 -0.000000980 -0.000049335 -0.000029409 -0.000013519 -0.000008270 -0.000013299 0.000007780 0.000001821 0.000006195 -0.000000371 -0.000001884 -0.000002947 -0.000002150 -0.000003437 -0.000006590 -0.000006393 -0.000000222 -0.000003940 -0.000007183 0.000003901 0.000000876 -0.000001617 0.000002466 -0.000000698 -0.000003637 -0.000006311 0.000002005 0.000002150 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31ClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000044073 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H7ClF3NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.6017095999998 0 1 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31ClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5086.inp" -scrdir="/scratch/" chk=000044073-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 000044073 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 35 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000107 0.000034 0.136402 0.031071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.537504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2096.8677825613 262 616 262 91 91 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 0 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31ClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423100 0.000000 5.346137 2.274566 0.000000 5.912032 2.263663 2.264434 0.000000 2.985252 6.433252 6.408910 6.352581 0.000000 8.273155 8.625082 9.690274 9.897000 5.880713 0.000000 7.066453 7.903707 8.549419 9.254511 5.380545 2.330018 0.000000 8.949882 11.403776 12.098361 12.041960 6.364322 4.070680 5.314614 0.000000 8.634920 10.712951 11.367795 11.688369 6.373226 2.796689 3.498679 2.284400 0.000000 8.151916 10.464351 11.119739 11.231900 5.668579 3.071723 4.043473 1.290586 1.290978 0.000000 2.793608 5.043996 5.044032 5.015140 1.407679 6.188771 5.529351 7.408653 7.181947 6.608320 0.000000 4.179172 7.134606 7.388720 7.383845 1.407794 4.656038 4.399150 5.004014 4.995581 4.268806 2.461885 0.000000 4.094918 2.425217 2.427425 2.435119 4.219615 7.773327 6.956681 9.875267 9.384836 8.985981 2.815742 5.161241 0.000000 6.161667 8.015331 8.625311 8.858113 3.754304 2.391571 2.442918 3.640802 2.849436 2.519884 4.380568 2.442569 6.558226 0.000000 4.857691 6.889518 7.342541 7.569934 2.483496 3.478004 3.017249 4.798723 4.223850 3.797020 2.983197 1.413924 5.240522 1.411131 0.000000 6.761325 9.186937 9.760541 9.831053 4.196733 3.028079 3.625290 2.373697 2.373800 1.479915 5.141260 2.793052 7.585498 1.417229 2.433814 0.000000 1.803927 4.817855 4.201765 4.512494 2.414086 7.357886 6.362101 8.621626 8.266280 7.777403 1.415592 3.635446 2.431988 5.523530 4.116044 6.326525 0.000000 4.110742 4.221770 4.837179 4.497440 2.473693 5.803535 5.454514 7.547869 7.301029 6.752373 1.414592 3.048993 2.439698 4.464155 3.202438 5.344212 2.448314 0.000000 2.780305 3.675108 2.815232 3.286934 3.709536 8.079959 7.032483 9.782536 9.307877 8.892597 2.449165 4.851344 1.413033 6.517096 5.125282 7.458131 1.405047 2.831892 0.000000 4.625440 2.837839 3.693459 3.262202 3.746163 6.686122 6.215039 8.845994 8.456336 8.006153 2.443499 4.424745 1.414357 5.640418 4.418363 6.639949 2.821518 1.406620 2.456358 0.000000 5.051305 8.429803 8.694065 8.529066 2.383885 5.015617 5.162639 4.187500 4.755076 3.767262 3.668405 1.413669 6.423773 2.846034 2.464050 2.434893 4.788950 4.243106 6.071330 5.648057 0.000000 6.299283 9.374106 9.797601 9.690635 3.677777 4.341200 4.846169 2.788872 3.587727 2.473621 4.866216 2.430244 7.534924 2.467353 2.832179 1.411978 6.031843 5.260873 7.277450 6.648889 1.403969 0.000000 5.293397 1.414644 1.413631 1.424675 5.720059 8.894039 8.053737 11.268037 10.697539 10.358346 4.317714 6.645567 1.502491 7.903316 6.636165 8.990269 3.805145 3.814591 2.518158 2.524892 7.911560 8.999770 0.000000 7.112115 8.093805 8.873648 9.286985 4.967576 1.393049 1.248023 4.255419 2.747593 3.033734 5.298802 3.793580 7.015735 1.505347 2.484166 2.586262 6.347279 5.157421 7.136423 6.094004 4.348593 3.873821 8.208087 0.000000 4.652722 6.027275 6.485417 6.904269 2.766365 3.713811 2.787930 5.760483 4.895536 4.676513 2.746830 2.191288 4.533707 2.164430 1.093624 3.422659 3.709949 2.816878 4.507621 3.797944 3.459139 3.925588 5.848932 2.649584 0.000000 4.968195 4.886428 5.808320 5.305497 2.722616 5.091724 5.160538 6.805999 6.696633 6.083843 2.174716 2.840928 3.434455 3.948541 2.900768 4.736362 3.437834 1.093916 3.925598 2.174465 3.866618 4.708179 4.696651 4.652420 2.744026 0.000000 2.908024 4.019032 2.501226 3.392396 4.580488 9.038729 7.826564 10.717210 10.182658 9.808591 3.438211 5.769505 2.184422 7.442970 6.057111 8.384138 2.168458 3.925106 1.093246 3.449805 6.956713 8.182974 2.736137 8.032902 5.416374 5.018825 0.000000 5.718900 2.537900 4.042193 3.336148 4.638311 6.736396 6.498397 9.171777 8.779864 8.357091 3.434922 5.133652 2.180504 6.053352 4.983383 7.070769 3.914977 2.170945 3.446445 1.093464 6.300382 7.181238 2.737693 6.343503 4.357273 2.505733 4.353684 0.000000 4.972754 8.804845 8.933862 8.623433 2.570046 6.080511 6.232049 4.869407 5.712280 4.654520 3.915801 2.168356 6.672139 3.938598 3.444326 3.437137 4.901242 4.620050 6.214977 5.994705 1.092907 2.184457 8.153722 5.440395 4.350415 4.341325 7.040245 6.698618 0.000000 7.099998 10.393296 10.808486 10.617963 4.563298 5.053936 5.754062 2.453315 3.870217 2.651164 5.819770 3.433090 8.523229 3.445236 3.924617 2.163470 6.957602 6.235871 8.235375 7.632607 2.182619 1.092918 9.992942 4.746617 5.017845 5.651008 9.123051 8.149266 2.545199 0.000000 8.963280 8.909117 10.040570 10.357979 6.720553 0.995364 2.433562 4.797324 3.263140 3.818767 6.919643 5.546744 8.275037 3.263329 4.286029 3.952411 8.019375 6.474209 8.643118 7.222747 5.979127 5.301734 9.296628 1.969328 4.347387 5.809635 9.568801 7.196838 7.052560 5.991505 0.000000 C14H7ClF3NO5 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 0 354.6017095999998 AuxInfo=1/0/N:20,21,22,18,19,15,13,12,14,17,16,11,24,23,1,2,3,4,10,6,7,8,9,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1,22.1,23.1/rA:31ClFFFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8s9;s5;s5;;;s12s14;s10s14;s1s11;s11;s13s17;s13s18;s12;s16s21;s2s3s4s13;s6s7s14;s15;s18;s19;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4030392 0.0913916 0.0816515 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= 13203 NPrTT= 69159 LenC2= 10358 LenP2D= 32890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 246 247 247 247 247 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1726.00387533706 -1725.38777133583 0.616104001228 -1724.07569990344 1.312071432384 -1726.17373033024 -2.098030426795 -1726.15944281200 0.014287518239 -1726.47527385849 -0.315831046488 -1726.53252371835 -0.057249859864 -1726.54274391551 -0.010220197154 -1726.54467030777 -0.001926392262 -1726.54505360129 -0.000383293518 -1726.54514582972 -0.000092228435 -1726.54518993718 -0.000044107464 -1726.54521852179 -0.000028584603 -1726.54522298780 -0.000004466013 -1726.54526118213 -0.000038194327 -1726.54526096036 0.000000221771 -1726.54526130212 -0.000000341767 -1726.54526128914 0.000000012988 -1726.54526163010 -0.000000340968 -1726.54526165497 -0.000000024861 -1726.54526165621 -0.000000001245 -1726.54526165633 -0.000000000125 -1726.54526165633 0.000000000009 -1726.54526166 23 1.719802715618e+03 -8.259857702542e+03 2.716641942707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845535. IVT= 228112 IEndB= 228112 NGot= 939524096 MDV= 345774154 LenX= 345774154 LenY= 345705069 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= 34453 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602627040. 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= 34453 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= 1.62D-14 1.04D-09 XBig12= 7.64D+02 1.71D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.62D-14 1.04D-09 XBig12= 3.20D+02 5.33D+00. 93 vectors produced by pass 2 Test12= 1.62D-14 1.04D-09 XBig12= 1.20D+00 1.57D-01. 93 vectors produced by pass 3 Test12= 1.62D-14 1.04D-09 XBig12= 2.27D-03 4.54D-03. 93 vectors produced by pass 4 Test12= 1.62D-14 1.04D-09 XBig12= 8.08D-07 7.03D-05. 29 vectors produced by pass 5 Test12= 1.62D-14 1.04D-09 XBig12= 1.09D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 1.62D-14 1.04D-09 XBig12= 3.55D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 497 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.256 0.755 184.716 -18.351 -3.928 131.654 519.073 2.271 387.878 -65.916 -36.923 308.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2814.400S 2017-05-11T14:50:14.000+02:00 -100.73766 -24.32208 -24.32170 -24.31453 -18.85999 -18.83338 -18.81751 -18.81620 -18.79363 -14.22767 -10.17153 -10.07084 -10.02994 -10.02914 -10.01140 -10.00342 -9.98645 -9.97833 -9.96914 -9.96721 -9.96708 -9.96607 -9.96537 -9.96196 -9.21643 -7.04275 -7.02838 -7.02758 -1.20474 -1.13144 -1.12635 -1.12302 -1.04533 -1.04257 -0.97137 -0.96398 -0.86075 -0.84828 -0.81069 -0.77802 -0.75573 -0.74990 -0.72060 -0.69000 -0.66528 -0.64134 -0.61526 -0.59966 -0.59038 -0.57169 -0.55110 -0.53746 -0.53233 -0.53042 -0.51107 -0.49886 -0.48325 -0.47928 -0.47689 -0.45235 -0.45096 -0.44555 -0.43903 -0.43474 -0.43200 -0.42207 -0.41412 -0.41101 -0.40475 -0.40443 -0.39783 -0.38508 -0.37680 -0.37543 -0.37461 -0.36337 -0.36054 -0.35867 -0.34986 -0.34593 -0.32922 -0.30235 -0.29920 -0.29156 -0.28676 -0.27990 -0.27178 -0.26750 -0.25956 -0.25423 -0.24603 -0.15392 -0.10995 -0.10576 -0.09200 -0.07759 -0.05595 -0.05234 0.01276 0.01601 0.01925 0.02823 0.03228 0.04012 0.05219 0.07475 0.08213 0.08893 0.10429 0.10735 0.12020 0.12313 0.12970 0.13351 0.13964 0.14930 0.16322 0.17046 0.17590 0.18874 0.19473 0.20914 0.21729 0.22444 0.23214 0.23579 0.23852 0.25154 0.25570 0.26806 0.27840 0.28366 0.28453 0.29211 0.29869 0.30317 0.30638 0.31619 0.32290 0.32848 0.33101 0.33955 0.34202 0.35056 0.35371 0.35765 0.36284 0.36705 0.36806 0.37560 0.38396 0.39309 0.39779 0.40752 0.41124 0.42301 0.43744 0.44338 0.44970 0.46115 0.48289 0.48938 0.50819 0.51074 0.53148 0.54414 0.55087 0.56506 0.57005 0.57407 0.58095 0.58950 0.59447 0.59999 0.60798 0.62701 0.64389 0.64782 0.66133 0.67099 0.69957 0.70832 0.71112 0.71763 0.72946 0.74530 0.75353 0.76874 0.77268 0.77600 0.79361 0.81606 0.82594 0.83944 0.84811 0.85555 0.87319 0.89054 0.89089 0.89924 0.91414 0.91833 0.92978 0.93830 0.95139 0.96807 0.98082 1.00147 1.01581 1.01964 1.03374 1.04901 1.06244 1.07152 1.09559 1.11438 1.12494 1.16058 1.16994 1.20051 1.22433 1.27867 1.32677 1.33951 1.40635 1.41328 1.53858 1.56090 1.67336 1.73556 1.76633 1.78338 1.82845 2.15772 5.84783 5.87834 5.88134 8.81888 22.17987 22.22572 22.36583 22.45026 22.48205 22.49795 22.53174 22.53979 22.58853 22.61417 22.64161 22.67761 22.72740 22.73152 31.32201 41.42434 41.43577 41.51020 41.52427 41.53732 52.89362 52.91300 53.04202 217.72560 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 Cl F F F O O O O O N C C C C C C C C C C C C C C H H H H H H H 0.015135 -0.161769 -0.160896 -0.160460 -0.269566 -0.402330 -0.210289 -0.194982 -0.185319 0.024162 0.486242 0.370572 0.305185 0.281587 -0.491697 0.264495 -0.325343 -0.319654 -0.326819 -0.333349 -0.367120 -0.320174 0.269162 0.096428 0.305313 0.281404 0.292100 0.272265 0.279407 0.290902 0.395410 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 Cl F F F O O O O O N C C C C C C C C C C C C C C 0.015135 -0.161769 -0.160896 -0.160460 -0.269566 -0.006920 -0.210289 -0.194982 -0.185319 0.024162 0.486242 0.370572 0.305185 0.281587 -0.186385 0.264495 -0.325343 -0.038250 -0.034718 -0.061084 -0.087713 -0.029273 0.269162 0.096428 0.00000 -4.49257991e-01 3.36666244e-01 -9.88196228e-01 2.95256208e+02 7.55009938e-01 1.84716086e+02 -1.83511594e+01 -3.92784696e+00 1.31654334e+02 -9.3807 -4.2379 -0.0022 -0.0021 -0.0019 2.2555 12.4461 15.2448 23.4171 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 12.3887 15.1672 23.3564 25.0929 31.3262 84.1928 89.1503 97.7217 129.9209 134.4084 147.0810 168.1500 178.7372 191.6053 243.9785 266.1780 274.4686 307.2510 321.3996 350.3575 360.2093 365.1712 391.7784 425.5476 438.6401 445.8749 464.2436 479.2009 525.5263 533.8897 566.9473 593.2609 598.2448 605.2546 618.1187 639.6168 659.6530 663.2445 675.4024 711.1812 729.5585 742.3941 756.6855 775.3086 829.7390 834.0837 851.0743 897.0376 906.2124 913.5634 965.0593 980.8504 988.3569 1020.3759 1026.2898 1032.0000 1045.3644 1067.0568 1134.7593 1146.8241 1158.5636 1192.1051 1216.1230 1237.2201 1250.1207 1266.5595 1288.6254 1309.3704 1369.5940 1374.6511 1398.1062 1402.5122 1412.9269 1470.6505 1483.0144 1577.1723 1590.9720 1602.1655 1614.9164 1651.9047 3159.2646 3169.5134 3174.5635 3177.6402 3180.5712 3191.4058 3523.6607 13.7635 13.6085 9.8365 11.3927 14.1082 9.0083 8.5526 11.2959 6.2273 15.7643 6.0712 11.5122 7.1734 10.6383 10.7012 10.0549 8.4878 9.6718 9.8422 7.9075 9.2760 7.8900 9.6200 6.2586 3.6796 4.2148 7.3586 7.8637 3.6891 5.1960 2.6861 7.0191 5.5263 3.1051 6.5511 4.3111 5.2942 7.7888 6.5210 6.3348 5.2071 7.0678 4.9245 9.8877 5.1399 1.5587 1.4875 1.4407 1.7075 3.8937 1.3699 1.3485 10.3667 7.7782 4.1339 6.8503 3.4038 2.8227 2.0468 1.3357 1.3497 2.7458 8.2629 2.4759 1.9342 1.5652 2.8353 2.5963 7.9717 7.3542 4.4598 11.3841 4.3095 3.0031 3.0298 8.2322 7.4278 7.4928 6.8298 10.0584 1.0893 1.0924 1.0894 1.0936 1.0968 1.0976 1.0643 0.0012 0.0018 0.0032 0.0042 0.0082 0.0376 0.0400 0.0636 0.0619 0.1678 0.0774 0.1918 0.1350 0.2301 0.3753 0.4197 0.3767 0.5380 0.5990 0.5719 0.7091 0.6199 0.8700 0.6678 0.4171 0.4937 0.9344 1.0639 0.6003 0.8726 0.5087 1.4555 1.1653 0.6702 1.4747 1.0392 1.3573 2.0187 1.7526 1.8877 1.6329 2.2951 1.6613 3.5018 2.0849 0.6389 0.6348 0.6830 0.8262 1.9146 0.7517 0.7644 5.9665 4.7715 2.5654 4.2985 2.1915 1.8936 1.5529 1.0350 1.0674 2.2991 7.2001 2.2329 1.7810 1.4794 2.7740 2.6226 8.8102 8.1878 5.1363 13.1936 5.0689 3.8268 3.9261 12.0649 11.0773 11.3321 10.4944 16.1715 6.4057 6.4658 6.4684 6.5061 6.5373 6.5864 7.7857 0.5572 0.2643 1.1207 0.4483 1.3562 0.6206 2.5878 1.2262 1.4525 2.2940 0.7073 1.3751 1.5354 4.0308 1.5664 1.5876 2.5932 4.5090 6.7033 2.3586 2.3290 7.7262 1.9125 2.5631 18.5105 4.0648 4.7712 1.7178 6.0150 8.3452 52.7110 16.3151 30.2721 68.8683 2.6463 23.3635 1.2871 11.1554 5.5494 29.3441 5.2037 52.3633 9.9459 19.9486 12.9941 59.5870 30.1420 41.5401 38.3380 63.4991 6.4524 0.9713 249.5886 347.0571 75.8196 59.1320 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