Gaussian 09 GINC-KIMIK2019 CBGUSER 000247155 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.92719999999986 0 1 AuxInfo=1/0/N:10,14,13,16,15,8,9,7,11,12,2,1,5,6,3,4/CRV:9.3,10.3,12.2,14.4,15.1,16.1/rA:34Br2BrO1O1NN4CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s5s7;s6s7;s7;s3s5;s4s6;s11;s12;s1s13;s2s14;s7;s8;s8;s9;s9;s10;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31210.inp" -scrdir="/scratch/" chk=000247155.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 000247155 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 15 16 11 12 8 11 25 9 12 26 8 9 10 17 18 19 20 21 22 23 24 13 14 15 27 28 16 29 30 31 32 33 34 1.9695 1.9632 1.2182 1.2066 1.4786 1.4004 1.0149 1.5155 1.4647 1.0397 1.5502 1.5491 1.5312 1.1226 1.1197 1.1103 1.1105 1.1133 1.1009 1.0973 1.0935 1.5241 1.5129 1.5229 1.1067 1.1122 1.5187 1.1107 1.1218 1.1017 1.0979 1.1043 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 12 8 8 8 9 9 10 5 5 5 7 7 18 6 6 6 7 7 20 7 7 7 22 22 23 3 3 5 4 4 6 11 11 11 15 15 27 12 12 12 16 16 29 1 1 1 13 13 31 2 2 2 14 14 33 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 25 25 12 26 26 9 10 17 10 17 17 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 5 13 13 6 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 120.9281 116.0968 121.3429 114.6212 109.3399 111.8734 112.3975 109.368 107.8784 110.081 109.5883 107.3778 112.7512 108.4785 108.8515 108.8416 110.9643 106.7479 112.613 107.0169 109.5295 110.7262 109.8789 106.8798 110.3616 111.2657 112.8725 106.4928 108.0803 107.4958 121.6115 123.8755 114.5005 121.1968 125.0886 113.6226 110.5505 111.1524 108.2926 111.0087 110.0034 105.6851 110.3619 112.7179 107.8933 111.2912 110.5006 103.8396 110.5369 106.9044 108.8942 111.0605 111.5068 107.778 110.4344 106.9995 107.4042 112.3712 111.5685 107.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 25 25 25 8 8 25 25 12 12 12 26 26 26 9 9 26 26 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 3 3 3 5 5 5 4 4 4 6 6 6 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 18 19 7 18 19 3 13 3 13 7 20 21 7 20 21 4 14 4 14 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 15 27 28 15 27 28 16 29 30 16 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 94.6272 -25.9952 -141.7898 -70.9987 168.3789 52.5844 15.4577 -165.7827 -179.6739 -0.9143 -70.2897 167.8124 52.2971 163.1853 41.2874 -74.2279 5.837 -177.4789 131.0442 -52.2717 63.9014 -175.6843 -58.5031 -173.5163 -53.1019 64.0793 -57.0261 63.3883 -179.4305 -112.1658 7.6077 125.4439 125.655 -114.5715 3.2646 7.7746 127.5481 -114.6158 176.3834 58.3891 -62.5625 -59.6618 -177.6561 61.3923 59.5762 -58.4181 -179.3697 -101.4504 134.7984 19.1266 79.8219 -43.9293 -159.6011 -28.7498 -153.8685 92.0723 154.7168 29.598 -84.4611 -37.3352 81.154 -158.6202 86.4987 -155.0121 -34.7863 -156.886 -38.3968 81.829 178.1656 -62.4454 58.7916 -55.908 63.481 -175.282 58.9137 178.3027 -60.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 8515 NPrTT= 41401 LenC2= 7915 LenP2D= 25673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 3.08D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00144 0.00191 0.00267 0.00329 0.00393 0.00497 0.00536 0.00598 0.00846 0.01199 0.01501 0.02152 0.03325 0.03400 0.03816 0.04385 0.04399 0.04534 0.04630 0.04763 0.04978 0.05188 0.05330 0.05396 0.05473 0.05525 0.05582 0.05641 0.05760 0.05786 0.06149 0.08878 0.08982 0.09267 0.09583 0.12471 0.12633 0.13023 0.13203 0.14769 0.15253 0.15589 0.15786 0.15985 0.15987 0.16007 0.16014 0.16099 0.16138 0.16336 0.16431 0.17638 0.20501 0.21751 0.21989 0.22244 0.22725 0.23833 0.24450 0.24521 0.25200 0.25395 0.25955 0.27186 0.28471 0.28698 0.29550 0.30586 0.30887 0.31149 0.31334 0.31500 0.31802 0.32297 0.32395 0.32528 0.32589 0.32644 0.32878 0.32977 0.33217 0.33329 0.33495 0.33881 0.33986 0.34264 0.34677 0.36312 0.37497 0.39842 0.41889 0.45138 0.46299 0.92612 0.98174 RFO step: Lambda=-1.06207006D-08. 1 2 3 0.00189282 0.00000143 0.00000000 0.00000075 0.00000006 0.00000006 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 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 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 3.86001 3.83791 2.40053 2.40111 2.79180 2.60630 1.92866 2.78260 2.61323 1.93195 2.93612 2.93055 2.91585 2.09430 2.08805 2.09093 2.09214 2.08889 2.08644 2.08903 2.09144 2.90338 2.91156 2.89226 2.08755 2.09635 2.89631 2.08826 2.09065 2.07875 2.07748 2.07856 2.07547 2.12219 2.08014 2.07639 2.14871 2.05519 2.07929 1.93453 1.91960 1.85949 1.95131 1.89520 1.90093 1.98099 1.88667 1.88634 1.89165 1.92723 1.88859 1.96856 1.89144 1.85789 1.91429 1.92974 1.89990 1.93462 1.93979 1.93997 1.88291 1.87290 1.89118 2.14273 2.11316 2.02727 2.14653 2.12680 2.00980 1.93607 1.97251 1.86872 1.93415 1.86867 1.87854 1.91516 1.95148 1.88524 1.93045 1.90558 1.87449 1.93702 1.83190 1.81785 1.94385 1.97268 1.95143 1.92700 1.83227 1.84868 1.97044 1.94827 1.92982 1.26299 -0.83595 -2.87632 -1.77611 2.40813 0.36777 0.05304 -3.08088 3.09236 -0.04157 -1.96138 2.19893 0.15784 1.17914 -0.94374 -2.98482 -0.02073 3.10918 3.12195 -0.03133 1.07245 -3.11462 -1.04873 -3.04397 -0.94785 1.11803 -0.98633 1.10979 -3.10751 -2.92199 -0.81210 1.28324 1.21263 -2.96066 -0.86532 -0.88508 1.22481 -2.96304 -3.10957 1.07975 -1.02818 -0.95257 -3.04643 1.12882 1.14179 -0.95207 -3.06000 -0.95112 -3.13562 1.08212 2.18294 -0.00155 -2.06700 -0.71914 -2.86784 1.35653 2.43399 0.28529 -1.77352 -1.24883 0.78539 2.99948 0.95709 2.99131 -1.07779 3.00109 -1.24788 0.96621 3.04880 -1.18946 0.99733 -1.07334 0.97159 -3.12481 0.98570 3.03063 -1.06577 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 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 0.00000 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 0.00001 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 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00005 -0.00002 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-0.00033 -0.00035 -0.00032 -0.00033 -0.00035 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00007 -0.00010 0.00006 0.00003 0.00002 0.00005 0.00009 0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00004 0.00007 -0.00008 -0.00004 -0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00028 0.00021 0.00024 0.00004 -0.00002 0.00001 -0.00029 -0.00046 -0.00006 -0.00023 -0.00022 -0.00025 -0.00027 -0.00011 -0.00014 -0.00016 0.00001 -0.00001 -0.00011 -0.00012 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1.92867 2.78260 2.61326 1.93195 2.93610 2.93051 2.91587 2.09430 2.08805 2.09094 2.09215 2.08889 2.08643 2.08903 2.09143 2.90340 2.91159 2.89226 2.08755 2.09636 2.89628 2.08827 2.09066 2.07875 2.07747 2.07855 2.07547 2.12224 2.08009 2.07639 2.14868 2.05524 2.07927 1.93451 1.91951 1.85955 1.95133 1.89522 1.90097 1.98112 1.88664 1.88631 1.89164 1.92718 1.88859 1.96858 1.89150 1.85783 1.91425 1.92975 1.89992 1.93465 1.93977 1.93996 1.88288 1.87293 1.89118 2.14272 2.11317 2.02727 2.14652 2.12683 2.00977 1.93613 1.97245 1.86874 1.93414 1.86873 1.87850 1.91520 1.95141 1.88526 1.93045 1.90561 1.87447 1.93698 1.83191 1.81791 1.94382 1.97267 1.95145 1.92700 1.83227 1.84872 1.97042 1.94827 1.92980 1.26304 -0.83594 -2.87627 -1.77607 2.40813 0.36780 0.05282 -3.08123 3.09214 -0.04190 -1.96192 2.19839 0.15729 1.17872 -0.94415 -2.98525 -0.02074 3.10910 3.12181 -0.03153 1.07195 -3.11509 -1.04924 -3.04453 -0.94839 1.11746 -0.98686 1.10929 -3.10806 -2.92348 -0.81353 1.28181 1.21128 -2.96196 -0.86662 -0.88651 1.22343 -2.96441 -3.10998 1.07937 -1.02854 -0.95306 -3.04690 1.12838 1.14136 -0.95248 -3.06039 -0.95048 -3.13495 1.08287 2.18371 -0.00076 -2.06613 -0.71784 -2.86653 1.35790 2.43535 0.28667 -1.77209 -1.24911 0.78508 2.99916 0.95676 2.99095 -1.07816 3.00073 -1.24827 0.96581 3.04851 -1.18975 0.99699 -1.07369 0.97123 -3.12521 0.98535 3.03027 -1.06617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.008861 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.446695e-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 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 15 16 11 12 8 11 25 9 12 26 8 9 10 17 18 19 20 21 22 23 24 13 14 15 27 28 16 29 30 31 32 33 34 2.0426 2.0309 1.2703 1.2706 1.4774 1.3792 1.0206 1.4725 1.3829 1.0223 1.5537 1.5508 1.543 1.1083 1.1049 1.1065 1.1071 1.1054 1.1041 1.1055 1.1067 1.5364 1.5407 1.5305 1.1047 1.1093 1.5327 1.1051 1.1063 1.1 1.0994 1.0999 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 11 9 9 12 8 8 8 9 9 10 5 5 5 7 7 18 6 6 6 7 7 20 7 7 7 22 22 23 3 3 5 4 4 6 11 11 11 15 15 27 12 12 12 16 16 29 1 1 1 13 13 31 2 2 2 14 14 33 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 25 25 12 26 26 9 10 17 10 17 17 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 5 13 13 6 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 121.5924 119.1831 118.9686 123.1118 117.7535 119.1346 110.8405 109.9852 106.5412 111.802 108.5871 108.9153 113.5024 108.0985 108.0793 108.3837 110.4222 108.2085 112.7901 108.3717 106.4491 109.681 110.5662 108.8565 110.8457 111.1416 111.1521 107.8828 107.3095 108.3567 122.7693 121.0751 116.1541 122.987 121.8567 115.1528 110.9289 113.0168 107.0699 110.8185 107.0672 107.6325 109.7304 111.8116 108.0161 110.6067 109.1816 107.4006 110.9832 104.9604 104.1553 111.3744 113.0265 111.8087 110.4088 104.9814 105.9214 112.8979 111.6276 110.5704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 25 25 25 8 8 25 25 12 12 12 26 26 26 9 9 26 26 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 3 3 3 5 5 5 4 4 4 6 6 6 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 18 19 7 18 19 3 13 3 13 7 20 21 7 20 21 4 14 4 14 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 15 27 28 15 27 28 16 29 30 16 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 72.3641 -47.8963 -164.8008 -101.7636 137.9759 21.0714 3.0391 -176.5216 177.1791 -2.3816 -112.379 125.9892 9.0437 67.5595 -54.0723 -171.0178 -1.1878 178.1429 178.8745 -1.7948 61.4469 -178.4543 -60.088 -174.4068 -54.308 64.0583 -56.5124 63.5864 -178.0473 -167.4178 -46.5298 73.5243 69.4788 -169.6332 -49.5791 -50.7116 70.1764 -169.7695 -178.1655 61.8651 -58.9102 -54.5783 -174.5478 64.6769 65.4199 -54.5496 -175.3249 -54.4953 -179.6576 62.0009 125.0734 -0.0889 -118.4304 -41.2035 -164.3149 77.7236 139.4574 16.346 -101.6155 -71.5526 44.9996 171.8574 54.8373 171.3894 -61.7527 171.9495 -71.4983 55.3595 174.6833 -68.1509 57.1426 -61.498 55.6678 -179.0387 56.4765 173.6423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.92719999999986 AuxInfo=1/0/N:10,14,13,16,15,8,9,7,11,12,2,1,5,6,3,4/CRV:9.3,10.3,12.2,14.4,15.1,16.1/rA:34Br2BrO1O1NN4CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s5s7;s6s7;s7;s3s5;s4s6;s11;s12;s1s13;s2s14;s7;s8;s8;s9;s9;s10;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.908288 0.000000 3.848440 9.109193 0.000000 3.878079 4.748917 5.950710 0.000000 2.806591 8.473446 2.287722 5.085581 0.000000 2.173460 5.333222 5.125469 2.330680 3.617447 0.000000 3.248830 7.333922 3.700812 3.023451 2.522292 2.549868 0.000000 3.581006 8.594159 2.825284 4.539904 1.478565 3.596691 1.550167 0.000000 3.020944 6.687079 4.818207 2.745657 3.090040 1.515528 1.549073 2.575382 0.000000 4.715772 7.962797 4.677569 3.259476 3.843896 3.665145 1.531170 2.514322 2.524456 0.000000 2.968014 8.630325 1.218223 5.650788 1.400415 4.390962 3.404645 2.505143 4.183659 4.667524 0.000000 2.995680 4.250678 5.777820 1.206557 4.714184 1.464736 3.152697 4.503882 2.508373 3.871193 5.267686 0.000000 2.881465 8.535246 2.424234 6.355542 2.460579 4.804852 4.563234 3.839271 4.982655 5.967506 1.524135 5.721603 0.000000 3.330730 2.870986 6.580577 2.417321 5.685458 2.492071 4.536021 5.757704 3.865010 5.348150 6.020691 1.512936 6.139790 0.000000 1.969522 7.156996 3.335346 5.651458 3.159448 4.135343 4.607422 4.385755 4.765594 6.071431 2.504384 4.859955 1.522939 4.967853 0.000000 4.827599 1.963222 7.845866 2.831432 7.062569 3.767157 5.582829 6.954447 4.951281 6.078918 7.401029 2.488842 7.596355 1.518688 6.411864 0.000000 2.814268 6.711064 3.342722 2.689645 2.738445 2.536657 1.122602 2.175256 2.196790 2.152088 3.179221 2.799222 4.240610 4.010623 4.073945 5.060576 0.000000 4.301180 9.194615 2.417200 5.062085 2.118772 4.494237 2.185800 1.119658 3.529997 2.688067 2.606984 5.194474 4.112279 6.435288 4.814536 7.558701 2.518218 0.000000 4.359667 9.310018 3.713400 5.148250 2.116523 4.099614 2.206183 1.110257 2.830937 2.807163 3.327043 5.128429 4.559723 6.446133 5.213092 7.615481 3.112072 1.789619 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10.037704 0.000000 6.611782 4.826824 7.011663 0.000000 3.947017 9.647184 2.326465 5.874858 0.000000 4.499225 5.351592 5.031017 2.332387 4.318549 0.000000 4.762342 7.715172 3.274404 3.919779 2.535235 2.518372 0.000000 4.963550 9.169329 2.847738 5.097505 1.477359 3.866402 1.553727 0.000000 4.316725 6.745330 4.257445 2.883998 3.052838 1.472489 1.550778 2.556054 0.000000 6.241568 7.667273 4.392838 3.777538 3.870253 3.129001 1.543000 2.536468 2.561869 0.000000 3.444575 10.020536 1.270308 6.741345 1.379197 4.846733 3.216450 2.493918 3.864148 4.567528 0.000000 5.730137 4.341313 6.357648 1.270611 5.542905 1.382860 3.556370 4.918844 2.511021 3.673624 6.186178 0.000000 2.958686 10.710253 2.447241 7.717385 2.476037 5.757859 4.569129 3.867946 4.870687 6.010944 1.536400 7.110153 0.000000 6.285999 2.940182 7.253917 2.460653 6.784020 2.469277 4.775549 6.236027 3.870680 4.819017 7.223626 1.540733 8.066845 0.000000 2.042629 10.236869 2.986932 7.921867 3.584942 5.756903 5.105535 4.831248 5.230263 6.571012 2.526452 7.112109 1.530518 7.810922 0.000000 7.224518 2.030936 8.615902 2.889533 7.914536 3.659731 6.043662 7.413859 4.930475 6.074102 8.455587 2.513425 9.190351 1.532659 8.924661 0.000000 4.293373 7.715282 2.635279 4.537031 2.723893 2.695006 1.108254 2.150063 2.174573 2.172040 2.895929 3.886505 4.232140 4.834687 4.526161 6.229831 0.000000 5.644208 9.875857 2.666399 5.895305 2.101836 4.671845 2.172062 1.104947 3.501429 2.707547 2.701152 5.700190 4.173693 6.938062 5.185169 8.202729 2.481002 0.000000 5.665490 9.414564 3.891678 4.984749 2.102725 4.228582 2.199568 1.106474 2.807958 2.819463 3.367438 5.077704 4.569809 6.521778 5.650464 7.549555 3.080976 1.791440 0.000000 3.432598 7.227387 4.017476 3.683185 2.610670 2.102748 2.187933 2.691651 1.107115 3.508670 3.363421 3.242846 4.090629 4.480107 4.425978 5.433082 2.575196 3.728949 2.986099 0.000000 5.213471 6.838113 5.133502 2.397281 3.594347 2.076514 2.197993 2.921737 1.105392 2.740756 4.643938 2.548808 5.634528 4.072977 6.144657 4.893589 3.093398 3.884815 2.741403 1.799625 0.000000 6.473202 6.736339 5.050536 3.267218 4.710997 2.790867 2.193706 3.506302 2.779404 1.104095 5.300423 3.054711 6.684387 3.983896 7.037731 5.271758 2.555700 3.741139 3.819047 3.832302 2.982126 0.000000 6.753514 8.489603 4.247471 4.838185 4.156391 4.083569 2.198483 2.808871 3.525713 1.105465 4.665071 4.682239 6.184423 5.694805 6.791204 7.017474 2.490543 2.520527 3.219128 4.360447 3.795192 1.786242 0.000000 6.884598 7.976882 5.150295 3.644517 4.196570 3.605781 2.199582 2.785428 2.865164 1.106742 5.138292 3.910088 6.541901 5.201868 7.254267 6.266091 3.101468 3.037297 2.615102 3.808987 2.601280 1.780742 1.793752 0.000000 3.930722 9.811922 3.225294 5.959357 1.020605 4.574746 3.173931 2.166712 3.258234 4.512762 2.075408 5.727808 2.597061 7.023923 3.757206 8.005851 3.520247 2.943099 2.350766 2.587169 3.615278 5.324103 4.944053 4.667277 0.000000 3.960509 5.309559 4.776846 3.233205 4.481374 1.022346 2.893761 4.234003 2.148358 3.652051 4.717312 2.081853 5.522534 2.584852 5.274474 3.889457 2.660538 4.952349 4.801374 2.466874 2.991980 3.276302 4.444319 4.334661 4.819328 0.000000 3.079303 10.813339 3.363832 7.661729 2.585746 5.882208 4.858127 4.061830 4.899610 6.333500 2.215420 7.167541 1.104682 8.210073 2.182799 9.199148 4.738131 4.554562 4.532066 3.985935 5.511799 7.032074 6.641518 6.713531 2.257146 5.769011 0.000000 3.932249 11.755970 2.750262 8.714166 3.163542 6.769638 5.352643 4.481020 5.840217 6.697597 2.142842 8.127676 1.109341 9.089364 2.137696 10.253780 4.987829 4.556291 5.164957 5.125511 6.576815 7.439123 6.720011 7.222881 3.340157 6.528466 1.787002 0.000000 5.639912 3.119277 6.937659 3.350208 6.704878 2.569389 4.901928 6.348076 4.037913 5.189810 6.950056 2.204596 7.667596 1.105062 7.220879 2.182292 4.736467 7.037827 6.784553 4.456508 4.490974 4.418517 5.993449 5.742184 6.971109 2.246317 7.872385 8.687028 0.000000 7.020815 3.049730 7.503832 2.882574 7.229298 3.050933 4.988148 6.513357 4.381178 4.726490 7.635014 2.156893 8.612369 1.106323 8.385989 2.165001 5.000107 7.075077 6.830184 5.148574 4.580596 3.736023 5.474021 5.148778 7.589057 3.145386 8.855427 9.581113 1.782225 0.000000 2.557829 10.153552 2.633906 8.055381 3.920513 5.795062 5.072118 4.954521 5.407439 6.424421 2.679810 7.157183 2.186266 7.739737 1.100026 8.964324 4.298102 5.142485 5.907275 4.778907 6.410914 6.824563 6.518143 7.231632 4.341746 5.201500 3.099724 2.564884 7.098530 8.195834 0.000000 2.545432 10.976723 3.988995 8.849517 4.516663 6.708015 6.177775 5.842569 6.212504 7.657743 3.500627 8.035443 2.206211 8.681492 1.099353 9.719423 5.621329 6.196415 6.599938 5.334158 7.089310 8.121634 7.884382 8.314965 4.542831 6.201509 2.576487 2.480896 8.037434 9.308488 1.821312 0.000000 6.844561 2.547445 8.698104 3.227457 7.854495 3.807560 6.273737 7.531478 4.979900 6.535486 8.401056 2.861893 8.974812 2.206977 8.668891 1.099925 6.476861 8.414188 7.637287 5.273975 4.935899 5.862524 7.534614 6.701473 7.821751 4.009684 8.880927 10.066885 2.536692 3.102344 8.820912 9.380615 0.000000 7.983760 2.560218 9.094083 2.636846 8.228517 4.084010 6.262418 7.586131 5.182151 6.090738 8.908789 2.752963 9.733492 2.190009 9.614963 1.098294 6.606447 8.361616 7.583994 5.797164 4.924216 5.291232 7.049646 6.106454 8.297033 4.530993 9.698537 10.785853 3.104219 2.529090 9.684361 10.448347 1.806929 0.000000 0.4198654 0.0967133 0.0821468 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= 196 196 196 196 197 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8515 NPrTT= 41401 LenC2= 7701 LenP2D= 24583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.93D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -677.285409444662 -676.729417469739 0.555991974924 -677.397965231628 -0.668547761889 -677.478829593006 -0.080864361378 -677.646391313257 -0.167561720251 -677.675143357624 -0.028752044368 -677.678736423688 -0.003593066064 -677.679126024680 -0.000389600992 -677.679150950607 -0.000024925927 -677.679157604871 -0.000006654264 -677.679158078893 -0.000000474022 -677.679158184678 -0.000000105785 -677.679158194900 -0.000000010222 -677.679158196977 -0.000000002077 -677.679158197027 -0.000000000050 -677.679158197047 -0.000000000021 -677.679158197 16 6.575089946759e+02 -3.802218622269e+03 1.351092262510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153357. IVT= 138606 IEndB= 138606 NGot= 939524096 MDV= 745310940 LenX= 745310940 LenY= 745271295 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.62912266e-01 -8.56514322e-01 -2.00159897e+00 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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016729866 0.050453432 -0.003119856 -0.014546547 0.008945827 0.000364070 0.026241951 0.004891102 0.066001108 0.014887452 -0.045472337 0.059685619 0.022343416 -0.008079670 0.008422515 -0.026076837 -0.077319959 -0.004596398 0.000496402 0.002520968 0.008232901 0.007939853 0.006598315 0.002979933 -0.005172732 -0.000750391 -0.001370051 -0.003928300 -0.002472960 0.009562717 -0.011217684 -0.010214812 -0.063226433 -0.002836417 0.038102517 -0.067802311 0.012341595 0.010018826 -0.003912322 -0.002883759 0.015986295 -0.002523761 -0.001811003 0.030301953 0.002961767 0.007635509 -0.015934774 0.009897136 0.004782752 -0.006538398 -0.008174248 -0.006237875 0.002277059 -0.008293084 -0.002223046 -0.000939797 0.000505644 -0.002625302 0.001470863 0.001168000 -0.000309701 0.004011028 0.001031225 -0.002365663 -0.000437753 -0.000911235 0.004484095 0.001924611 0.003276027 0.004249619 -0.005374648 -0.006285410 -0.000554938 0.004842835 -0.003112534 -0.000925423 0.006554996 0.007143527 -0.001385552 -0.003884868 -0.000743202 -0.001305249 -0.005052973 -0.000029151 0.002188401 -0.003210579 0.001830286 -0.001429306 -0.008025779 -0.002018803 0.000429678 -0.001238679 0.001211065 -0.001498808 0.001244492 -0.002440027 -0.000502616 0.002427624 -0.000554106 -0.001454097 0.002375631 -0.005160609 0.077319959 0.018412577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.771696344765 -677.771708848607 -0.000012503842 -677.771708814094 0.000000034513 -677.771708897529 -0.000000083436 -677.771708921919 -0.000000024390 -677.771708923928 -0.000000002009 -677.771708924103 -0.000000000175 -677.771708924116 -0.000000000013 -677.771708924 8 6.567524130790e+02 -3.667364528995e+03 1.283948761257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153357. IVT= 138606 IEndB= 138606 NGot= 939524096 MDV= 745310940 LenX= 745310940 LenY= 745271295 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746414 -18.737495 -14.046253 -14.036215 -10.016598 -10.008985 -9.971335 -9.953709 -9.948326 -9.940577 -9.937428 -9.925618 -9.915675 -9.888618 -0.960494 -0.950765 -0.861475 -0.850793 -0.773183 -0.758255 -0.737391 -0.708599 -0.694788 -0.647135 -0.633597 -0.590556 -0.576341 -0.553906 -0.539401 -0.525099 -0.483529 -0.464797 -0.453868 -0.443794 -0.435829 -0.430227 -0.417202 -0.395682 -0.392330 -0.382000 -0.379461 -0.367574 -0.359934 -0.353492 -0.349762 -0.343288 -0.342456 -0.329090 -0.327956 -0.325216 -0.311947 -0.306661 -0.297940 -0.258127 -0.255241 -0.242252 -0.238954 -0.236241 -0.220308 -0.217873 -0.208418 -0.071182 -0.055510 -0.040368 -0.023807 0.006897 0.014812 0.038272 0.042722 0.047017 0.056138 0.061978 0.069781 0.078626 0.093751 0.099961 0.107167 0.109919 0.119288 0.121406 0.128377 0.131483 0.136303 0.140778 0.146022 0.154980 0.157516 0.161088 0.166121 0.169726 0.175535 0.179512 0.187811 0.191036 0.195032 0.199893 0.209483 0.215952 0.227568 0.240257 0.254659 0.256950 0.271320 0.279391 0.283877 0.287073 0.297522 0.299064 0.310991 0.316208 0.323435 0.328422 0.339281 0.359134 0.361256 0.366382 0.376375 0.378841 0.391983 0.402307 0.406344 0.413271 0.419093 0.423003 0.439563 0.448907 0.456855 0.466688 0.468870 0.471687 0.480413 0.494921 0.499413 0.514822 0.517658 0.545842 0.576181 0.595943 0.611548 0.619067 0.662252 0.670423 0.684057 0.717560 0.742862 0.766935 0.780300 0.805483 0.818493 0.838710 0.847648 0.862066 0.884339 0.918165 0.926563 0.929765 0.941475 0.953826 0.970897 1.008408 1.026880 1.045991 1.060483 1.074918 1.089568 1.095167 1.107592 1.111964 1.123165 1.140311 1.143497 1.168031 1.185230 1.203011 1.227766 1.307951 1.314400 1.359221 1.453954 1.499838 1.696530 1.706765 6.136745 6.475994 22.384905 22.403074 22.478305 22.520870 22.530905 22.592643 22.610991 22.628062 22.635550 22.663275 31.466946 31.487470 41.554431 41.560889 29.117584 29.117691 22.045724 22.045553 15.958087 15.958399 15.958905 15.958872 15.958568 15.955852 15.957946 15.955837 15.958518 15.956782 2.437006 2.444861 2.099459 2.117806 0.974872 0.979098 1.369477 1.142734 1.171788 1.500933 1.425683 1.437863 1.415975 1.502948 1.544045 1.453371 1.233732 1.275824 1.211442 1.147235 1.031770 1.133705 1.080435 1.428452 1.229712 1.266278 1.363023 1.328819 1.473519 1.595173 1.282387 1.601176 1.443899 1.131312 1.239173 1.302422 1.434936 1.424320 1.235384 0.761757 0.729271 0.800656 0.730099 1.954423 2.026380 2.274292 2.282965 1.314893 1.444204 2.040560 2.005739 0.718902 0.714181 0.467265 0.370878 0.380318 0.585934 0.746938 1.063160 1.200964 1.272660 1.072474 1.147846 1.078468 1.292405 1.032235 1.283378 1.257533 1.045849 1.059519 1.162831 1.423648 1.446669 1.325491 1.342175 1.253359 1.123943 1.226740 1.193698 1.385068 1.324613 1.352455 1.458185 1.376792 1.543898 1.618097 1.453638 1.372890 1.479856 1.359939 1.412742 1.461487 1.553388 1.519001 1.410354 1.612953 1.381052 1.940714 2.103522 1.975607 1.846545 1.775593 2.211468 1.969949 2.040690 2.063574 1.891893 2.265594 1.879228 1.824911 1.753950 1.920902 1.423272 1.732621 1.217205 1.970632 1.503297 2.812978 2.365947 2.353830 1.809296 1.968013 2.062912 1.988763 2.265865 2.246755 2.167131 2.275326 2.161638 2.507485 2.224215 2.513466 2.719417 2.631532 2.768846 2.756378 2.907252 2.828385 2.777814 2.840122 2.858910 3.024020 3.020174 3.051911 2.915026 2.878650 2.628508 2.783172 2.675394 2.626610 2.636406 2.682143 2.678112 2.707932 2.734070 2.676238 2.748361 2.822034 2.771056 2.638653 2.887749 2.716015 2.812325 3.067425 3.445372 3.608282 5.160433 5.145503 3.014352 3.076744 57.404205 57.400516 57.412435 57.397315 57.398213 57.396463 57.382680 57.383204 57.396426 57.375039 80.073246 80.073112 105.844608 105.844616 6.567524130790D+02 PT7551.600S 2018-01-28T20:11:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Br O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.040904 0.011143 -0.218967 -0.165761 -0.345423 -0.517495 0.048104 -0.451303 -0.447210 -0.773304 0.208841 0.245597 -0.510989 -0.453686 -0.724183 -0.699967 0.265687 0.254795 0.219300 0.217387 0.262946 0.263490 0.227367 0.204890 0.306598 0.346066 0.229649 0.258750 0.254336 0.294889 0.284241 0.274653 0.282572 0.306083 0.00000 -10.00898 -9.97133 -9.95371 -9.94833 -9.94058 -9.93743 -9.92562 -9.91568 -9.88862 -0.96049 -0.95076 -0.86148 -0.85079 -0.77318 -0.75826 -0.73739 -0.70860 -0.69479 -0.64714 -0.63360 -0.59056 -0.57634 -0.55391 -0.53940 -0.52510 -0.48353 -0.46480 -0.45387 -0.44379 -0.43583 -0.43023 -0.41720 -0.39568 -0.39233 -0.38200 -0.37946 -0.36757 -0.35993 -0.35349 -0.34976 -0.34329 -0.34246 -0.32909 -0.32796 -0.32522 -0.31195 -0.30666 -0.29794 -0.25813 -0.25524 -0.24225 -0.23895 -0.23624 -0.22031 -0.21787 -0.20842 -0.07118 -0.05551 -0.04037 -0.02381 0.00690 0.01481 0.03827 0.04272 0.04702 0.05614 0.06198 0.06978 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.21297 0.76572 1.00892 1.30235 1.34432 0.25500 0.52512 0.55769 0.02819 0.02939 0.03048 1.21331 0.76763 1.06923 1.34447 1.24134 0.31109 0.55063 0.46034 0.02557 0.02771 0.02404 1.13252 0.85919 0.97184 0.86256 1.03962 1.29521 1.04340 0.39026 0.44860 0.22443 1.13252 0.85920 0.97200 0.85908 1.26231 1.04576 1.07039 0.44555 0.24656 0.38179 1.15919 0.83114 0.82763 0.70080 1.16108 0.96445 0.97894 0.48947 0.08682 0.15645 1.15918 0.83112 0.82628 0.71182 0.99322 0.98702 1.12424 0.18053 0.14903 0.41177 1.17434 0.81414 0.72746 0.54040 0.83612 0.91067 0.86579 0.01044 0.10952 0.03751 1.17434 0.81421 0.73259 0.64493 0.92499 0.81971 0.88346 0.13983 0.11212 0.16647 1.17430 0.81421 0.72887 0.65280 0.77909 0.97470 0.88652 0.02545 0.21869 0.13302 1.17424 0.81432 0.72285 0.71006 0.92790 0.88412 0.89795 0.23005 0.16120 0.18663 1.17456 0.81417 0.79011 0.24496 0.73294 0.87200 0.87194 0.15144 0.05755 0.02507 1.17457 0.81416 0.79162 0.24101 0.86428 0.83903 0.76800 0.08381 0.03291 0.14127 1.17426 0.81417 0.72718 0.64859 0.89695 0.88160 0.90558 0.16607 0.13966 0.15810 1.17425 0.81417 0.72668 0.64894 0.84463 0.92289 0.91641 0.06678 0.17366 0.19183 1.17449 0.81417 0.73243 0.79530 0.70347 0.89216 0.97758 0.10089 0.16463 0.27986 1.17447 0.81419 0.73056 0.79868 0.74211 0.96486 0.87290 0.09762 0.26152 0.19330 0.51333 0.23723 0.50959 0.23784 0.51361 0.27085 0.51428 0.25255 0.50678 0.24964 0.50979 0.25827 0.51027 0.26898 0.50932 0.28090 0.49635 0.19464 0.49486 0.19505 0.51119 0.24880 0.50317 0.24175 0.51140 0.25555 0.50529 0.22939 0.50504 0.18094 0.51078 0.20206 0.51061 0.20726 0.50711 0.17805 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 Br Br O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060143 -0.035364 -0.267636 -0.275165 -0.355970 -0.374228 -0.026383 -0.412642 -0.387653 -0.709304 0.265269 0.249334 -0.512166 -0.480244 -0.634978 -0.650211 0.249439 0.252577 0.215538 0.233164 0.243575 0.231942 0.220753 0.209786 0.309015 0.310092 0.240011 0.255082 0.233048 0.265314 0.314019 0.287162 0.282128 0.314840 0.00000 1.89162667e+00 9.33765728e-01 -1.20718373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8080 2.3734 -3.0684 6.1778 -131.4992 -123.8320 -112.4703 -6.5059 -9.4896 -4.5091 -8.8987 -1.2315 10.1302 -6.5059 -9.4896 -4.5091 314.9746 87.6991 42.1086 121.7510 46.6959 -54.2169 78.6166 2.4824 3.0948 -36.2895 -8145.1238 -3372.1822 -1067.1786 -1561.9498 767.0350 -1232.6165 597.7843 637.1175 664.8179 -1767.7146 -1346.7792 -744.7710 196.0303 140.9409 -420.2450 0 -677.7717089 6.321E-9 1.081E-5 -6.6159933,-0.9155826,7.5315758,-4.8369927,-7.0552686,-3.3523845 C01 [X(C10H18Br2N2O2)] 1.8916267 0.9337657 -1.2071837 @ -0.000011607 -0.000006543 -0.000010040 0.000001740 -0.000003567 -0.000008694 0.000001593 0.000004674 -0.000014676 0.000000391 0.000003602 -0.000002861 0.000020088 0.000008644 0.000019301 -0.000011266 -0.000009959 0.000014277 -0.000007661 0.000012072 -0.000002234 -0.000016387 0.000021751 -0.000010236 0.000039219 -0.000003788 -0.000016482 -0.000008240 -0.000012919 0.000022071 -0.000019239 -0.000019804 0.000022396 0.000002028 -0.000007607 -0.000008021 -0.000008139 0.000026931 -0.000015031 -0.000018796 -0.000011629 0.000000679 0.000022671 0.000001706 -0.000003897 0.000009945 -0.000007556 0.000000288 -0.000008144 0.000008011 -0.000001414 0.000006074 0.000002433 0.000011149 0.000004012 -0.000003881 0.000014825 0.000001774 -0.000000217 0.000007639 -0.000002878 -0.000002060 0.000010154 0.000005552 0.000010596 0.000006500 0.000001342 0.000011421 0.000007733 0.000003600 0.000009931 0.000009226 0.000002724 -0.000009568 0.000003252 -0.000000155 0.000002772 -0.000000686 0.000009162 -0.000009698 -0.000005263 -0.000002892 0.000001630 -0.000006303 -0.000003875 -0.000000105 -0.000014370 0.000001252 0.000009515 0.000003274 -0.000012038 -0.000001892 -0.000010517 -0.000007523 -0.000008481 -0.000013269 0.000006599 -0.000012052 -0.000005369 -0.000000928 -0.000004364 -0.000003399 339.92719999999986 AuxInfo=1/0/N:10,13,14,15,16,8,9,7,11,12,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34BrBrO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s3s5;s4s6;s11;s12;s1s13;s2s14;s7;s8;s8;s9;s9;s10;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247155 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.92719999999986 0 1 AuxInfo=1/0/N:10,13,14,15,16,8,9,7,11,12,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34BrBrO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s3s5;s4s6;s11;s12;s1s13;s2s14;s7;s8;s8;s9;s9;s10;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32519.inp" -scrdir="/scratch/" chk=000247155-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 000247155 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000228 0.000056 0.108433 0.029553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.923253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.8916226043 198 446 198 61 61 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 34 34 34 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 0 339.92719999999986 AuxInfo=1/0/N:10,13,14,15,16,8,9,7,11,12,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34BrBrO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s3s5;s4s6;s11;s12;s1s13;s2s14;s7;s8;s8;s9;s9;s10;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.500480 0.000000 4.009529 10.037705 0.000000 6.611782 4.826823 7.011664 0.000000 3.947017 9.647184 2.326465 5.874857 0.000000 4.499224 5.351592 5.031017 2.332387 4.318548 0.000000 4.762342 7.715173 3.274404 3.919779 2.535235 2.518372 0.000000 4.963550 9.169330 2.847738 5.097506 1.477358 3.866402 1.553726 0.000000 4.316725 6.745330 4.257445 2.883998 3.052838 1.472489 1.550779 2.556055 0.000000 6.241568 7.667273 4.392839 3.777538 3.870253 3.129001 1.543000 2.536468 2.561869 0.000000 3.444575 10.020536 1.270307 6.741345 1.379197 4.846733 3.216450 2.493918 3.864148 4.567528 0.000000 5.730136 4.341313 6.357648 1.270610 5.542905 1.382860 3.556370 4.918844 2.511021 3.673624 6.186178 0.000000 2.958686 10.710254 2.447241 7.717385 2.476037 5.757859 4.569129 3.867945 4.870687 6.010944 1.536400 7.110153 0.000000 6.286000 2.940181 7.253918 2.460653 6.784021 2.469278 4.775550 6.236027 3.870681 4.819017 7.223627 1.540734 8.066846 0.000000 2.042629 10.236869 2.986932 7.921867 3.584943 5.756903 5.105536 4.831248 5.230263 6.571013 2.526452 7.112108 1.530519 7.810922 0.000000 7.224518 2.030937 8.615903 2.889532 7.914535 3.659731 6.043662 7.413859 4.930475 6.074101 8.455587 2.513425 9.190351 1.532659 8.924661 0.000000 4.293373 7.715282 2.635279 4.537032 2.723892 2.695006 1.108254 2.150063 2.174574 2.172041 2.895929 3.886505 4.232139 4.834688 4.526161 6.229831 0.000000 5.644209 9.875857 2.666400 5.895305 2.101836 4.671846 2.172062 1.104948 3.501429 2.707547 2.701152 5.700190 4.173694 6.938063 5.185170 8.202729 2.481002 0.000000 5.665490 9.414564 3.891678 4.984749 2.102725 4.228582 2.199568 1.106475 2.807958 2.819463 3.367439 5.077704 4.569809 6.521779 5.650465 7.549554 3.080976 1.791440 0.000000 3.432598 7.227387 4.017477 3.683186 2.610671 2.102748 2.187934 2.691651 1.107115 3.508671 3.363422 3.242845 4.090629 4.480107 4.425979 5.433081 2.575197 3.728950 2.986100 0.000000 5.213471 6.838113 5.133502 2.397281 3.594347 2.076513 2.197993 2.921737 1.105391 2.740756 4.643938 2.548807 5.634528 4.072977 6.144657 4.893588 3.093398 3.884815 2.741403 1.799626 0.000000 6.473202 6.736339 5.050536 3.267219 4.710997 2.790867 2.193706 3.506302 2.779404 1.104094 5.300422 3.054711 6.684387 3.983897 7.037731 5.271758 2.555700 3.741139 3.819047 3.832303 2.982126 0.000000 6.753513 8.489603 4.247472 4.838185 4.156391 4.083570 2.198483 2.808871 3.525713 1.105465 4.665070 4.682239 6.184423 5.694806 6.791204 7.017474 2.490543 2.520527 3.219128 4.360448 3.795192 1.786241 0.000000 6.884598 7.976882 5.150295 3.644517 4.196570 3.605781 2.199582 2.785428 2.865164 1.106742 5.138292 3.910087 6.541902 5.201868 7.254268 6.266090 3.101468 3.037297 2.615102 3.808988 2.601280 1.780742 1.793752 0.000000 3.930722 9.811922 3.225295 5.959357 1.020606 4.574745 3.173932 2.166712 3.258233 4.512762 2.075408 5.727808 2.597060 7.023923 3.757206 8.005850 3.520247 2.943100 2.350767 2.587169 3.615278 5.324103 4.944053 4.667277 0.000000 3.960509 5.309559 4.776846 3.233204 4.481374 1.022346 2.893761 4.234003 2.148359 3.652051 4.717312 2.081853 5.522534 2.584853 5.274474 3.889456 2.660538 4.952350 4.801374 2.466874 2.991979 3.276302 4.444319 4.334661 4.819328 0.000000 3.079302 10.813339 3.363833 7.661729 2.585747 5.882207 4.858127 4.061830 4.899610 6.333501 2.215421 7.167540 1.104682 8.210074 2.182800 9.199147 4.738131 4.554563 4.532067 3.985935 5.511799 7.032074 6.641518 6.713532 2.257146 5.769011 0.000000 3.932249 11.755970 2.750261 8.714166 3.163543 6.769638 5.352643 4.481019 5.840217 6.697598 2.142842 8.127676 1.109341 9.089365 2.137697 10.253780 4.987829 4.556292 5.164957 5.125511 6.576815 7.439123 6.720011 7.222882 3.340157 6.528466 1.787002 0.000000 5.639912 3.119276 6.937660 3.350209 6.704878 2.569390 4.901928 6.348077 4.037914 5.189810 6.950056 2.204597 7.667597 1.105062 7.220879 2.182292 4.736467 7.037828 6.784554 4.456508 4.490974 4.418517 5.993449 5.742185 6.971109 2.246317 7.872385 8.687028 0.000000 7.020815 3.049729 7.503833 2.882574 7.229298 3.050934 4.988148 6.513357 4.381178 4.726490 7.635014 2.156894 8.612369 1.106322 8.385989 2.165001 5.000107 7.075078 6.830184 5.148574 4.580596 3.736023 5.474021 5.148778 7.589056 3.145386 8.855427 9.581113 1.782225 0.000000 2.557829 10.153553 2.633907 8.055382 3.920514 5.795062 5.072118 4.954521 5.407439 6.424422 2.679811 7.157182 2.186267 7.739738 1.100026 8.964324 4.298102 5.142486 5.907276 4.778907 6.410914 6.824563 6.518143 7.231632 4.341746 5.201501 3.099724 2.564884 7.098530 8.195834 0.000000 2.545432 10.976723 3.988995 8.849517 4.516663 6.708014 6.177775 5.842568 6.212504 7.657743 3.500628 8.035443 2.206211 8.681492 1.099353 9.719422 5.621328 6.196415 6.599939 5.334158 7.089310 8.121634 7.884382 8.314966 4.542831 6.201509 2.576487 2.480896 8.037434 9.308488 1.821312 0.000000 6.844561 2.547445 8.698104 3.227457 7.854495 3.807560 6.273738 7.531478 4.979900 6.535486 8.401056 2.861893 8.974812 2.206977 8.668892 1.099924 6.476862 8.414189 7.637287 5.273975 4.935899 5.862524 7.534614 6.701473 7.821751 4.009684 8.880927 10.066885 2.536692 3.102343 8.820912 9.380615 0.000000 7.983760 2.560218 9.094083 2.636845 8.228516 4.084010 6.262418 7.586131 5.182151 6.090737 8.908789 2.752963 9.733492 2.190009 9.614963 1.098293 6.606447 8.361616 7.583994 5.797164 4.924216 5.291233 7.049646 6.106454 8.297032 4.530993 9.698537 10.785853 3.104219 2.529091 9.684361 10.448347 1.806929 0.000000 C10H18Br2N2O2 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 0 339.92719999999986 AuxInfo=1/0/N:10,13,14,15,16,8,9,7,11,12,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34BrBrO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s3s5;s4s6;s11;s12;s1s13;s2s14;s7;s8;s8;s9;s9;s10;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198654 0.0967133 0.0821468 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= 8515 NPrTT= 41401 LenC2= 7701 LenP2D= 24583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.93D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -677.391780605970 -676.805608553279 0.586172052692 -677.389769323026 -0.584160769747 -677.744461074825 -0.354691751799 -677.744111046227 0.000350028598 -677.761239089098 -0.017128042871 -677.771553494328 -0.010314405231 -677.771741501918 -0.000188007589 -677.771748964480 -0.000007462562 -677.771753051762 -0.000004087282 -677.771753277040 -0.000000225278 -677.771753306924 -0.000000029884 -677.771753310310 -0.000000003385 -677.771753310913 -0.000000000603 -677.771753310951 -0.000000000038 -677.771753310934 0.000000000017 -677.771753311 16 6.567523671843e+02 -3.667364428425e+03 1.283948685326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153685. IVT= 138934 IEndB= 138934 NGot= 939524096 MDV= 745310612 LenX= 745310612 LenY= 745270967 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523554 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024942. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.21D+02 4.95D+00. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 6.83D+01 2.30D+00. 102 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.56D-01 4.44D-02. 102 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 5.50D-05 8.21D-04. 57 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 5.83D-09 8.49D-06. 4 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 6.80D-13 1.17D-07. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 2.71D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.223 -12.384 143.722 -1.833 -7.856 122.171 295.870 -11.064 221.402 -15.067 -30.538 242.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2166.900S 2018-01-28T20:20:31.000+01:00 -18.74641 -18.73749 -14.04625 -14.03622 -10.01659 -10.00900 -9.97133 -9.95371 -9.94833 -9.94057 -9.93743 -9.92562 -9.91568 -9.88863 -0.96049 -0.95077 -0.86147 -0.85079 -0.77318 -0.75826 -0.73739 -0.70860 -0.69479 -0.64714 -0.63360 -0.59055 -0.57634 -0.55391 -0.53940 -0.52510 -0.48353 -0.46480 -0.45387 -0.44380 -0.43583 -0.43023 -0.41721 -0.39568 -0.39233 -0.38200 -0.37946 -0.36757 -0.35993 -0.35349 -0.34976 -0.34329 -0.34246 -0.32909 -0.32796 -0.32522 -0.31195 -0.30666 -0.29794 -0.25814 -0.25523 -0.24226 -0.23895 -0.23624 -0.22031 -0.21787 -0.20842 -0.07118 -0.05551 -0.04037 -0.02380 0.00692 0.01483 0.03831 0.04275 0.04702 0.05614 0.06199 0.06978 0.07863 0.09376 0.09996 0.10716 0.10993 0.11928 0.12139 0.12839 0.13149 0.13631 0.14078 0.14603 0.15498 0.15751 0.16109 0.16613 0.16973 0.17554 0.17951 0.18782 0.19103 0.19503 0.19990 0.20947 0.21594 0.22754 0.24024 0.25466 0.25696 0.27132 0.27937 0.28387 0.28708 0.29752 0.29906 0.31099 0.31621 0.32344 0.32844 0.33927 0.35913 0.36127 0.36637 0.37637 0.37882 0.39196 0.40231 0.40634 0.41326 0.41909 0.42299 0.43955 0.44892 0.45688 0.46667 0.46889 0.47169 0.48048 0.49492 0.49944 0.51483 0.51768 0.54586 0.57621 0.59593 0.61154 0.61907 0.66226 0.67040 0.68406 0.71757 0.74288 0.76692 0.78029 0.80547 0.81849 0.83870 0.84765 0.86206 0.88433 0.91815 0.92657 0.92976 0.94147 0.95383 0.97089 1.00840 1.02688 1.04599 1.06048 1.07491 1.08957 1.09516 1.10759 1.11196 1.12317 1.14031 1.14349 1.16803 1.18523 1.20301 1.22775 1.30794 1.31437 1.35921 1.45395 1.49980 1.69654 1.70676 6.13677 6.47598 22.38491 22.40306 22.47830 22.52088 22.53090 22.59264 22.61100 22.62806 22.63555 22.66327 31.46695 31.48747 41.55444 41.56089 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 Br Br O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060112 -0.035362 -0.267649 -0.275097 -0.356008 -0.373989 -0.026475 -0.412501 -0.387750 -0.709242 0.265289 0.249026 -0.512071 -0.480216 -0.635039 -0.650232 0.249439 0.252562 0.215525 0.233183 0.243610 0.231921 0.220736 0.209775 0.309015 0.310065 0.239968 0.255070 0.233072 0.265327 0.314020 0.287166 0.282132 0.314842 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 Br Br O O N N C C C C C C C C C C -0.060112 -0.035362 -0.267649 -0.275097 -0.046993 -0.063924 0.222964 0.055585 0.089043 -0.046811 0.265289 0.249026 -0.017033 0.018183 -0.033853 -0.053257 0.00000 -2.34582242e+00 -1.20316215e-01 -6.24531432e-01 2.05223231e+02 -1.23835226e+01 1.43722092e+02 -1.83267605e+00 -7.85642068e+00 1.22170992e+02 -6.0555 0.0003 0.0004 0.0004 3.2313 5.0710 11.4985 18.0970 21.3831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7752 18.0089 21.2748 28.2160 35.7524 45.8717 63.8475 69.6098 84.4326 90.1251 157.0327 163.7990 190.3358 198.8795 213.2115 262.8864 269.8546 299.7465 319.5739 342.1275 385.5904 399.9088 472.3891 503.5392 516.2159 552.1730 572.3696 585.6490 608.0040 629.2199 676.4631 717.8014 772.6728 799.9133 831.4052 861.6763 887.1729 916.7023 940.4110 944.4292 957.5334 963.2183 1009.1249 1035.4974 1077.1886 1081.9737 1110.4556 1124.8566 1128.6428 1139.3974 1155.9350 1171.4031 1209.9463 1228.3492 1238.9824 1251.8512 1266.2453 1273.1284 1284.7019 1314.6687 1326.3194 1336.0342 1344.2852 1357.8126 1366.5344 1390.7914 1432.1269 1433.5485 1445.3593 1447.9280 1453.5765 1458.0771 1472.3166 1477.0849 1491.5261 1496.9107 1611.7832 1620.2415 2977.9668 2985.9053 2989.7257 2993.9583 3004.5020 3006.2080 3056.0880 3061.8196 3063.9796 3067.9008 3068.2992 3071.3148 3074.9112 3084.1803 3157.0908 3161.6364 3539.8149 3559.9408 12.6936 3.8965 3.8282 10.0621 6.0339 4.8679 3.1097 4.2395 5.7198 4.6993 4.7860 5.0162 1.2585 2.2159 5.8516 3.0396 2.9530 2.7981 3.0084 3.7240 2.2609 2.9387 2.8071 2.5795 4.0479 1.4426 2.1718 4.0215 1.5652 3.4934 2.9429 3.5367 1.2835 2.2024 2.6614 2.4865 2.0045 1.8865 1.8839 1.6242 1.5242 1.8302 3.1285 4.3297 2.2453 2.4721 1.6787 1.4166 1.9675 2.1927 1.9334 1.3371 1.4655 1.2318 1.4919 1.5582 1.2092 1.2171 1.2118 1.1950 1.4214 1.3244 1.5306 1.3547 1.4025 1.2111 1.1028 1.1173 1.1359 1.0877 1.1020 1.1145 1.0865 1.0602 1.8010 1.7990 6.2485 6.3053 1.0367 1.0613 1.0615 1.0774 1.0596 1.0645 1.0920 1.1016 1.0974 1.1026 1.0637 1.0621 1.1007 1.0989 1.1120 1.1106 1.0777 1.0785 0.0009 0.0007 0.0010 0.0047 0.0045 0.0060 0.0075 0.0121 0.0240 0.0225 0.0695 0.0793 0.0269 0.0516 0.1567 0.1238 0.1267 0.1481 0.1810 0.2568 0.1981 0.2769 0.3691 0.3853 0.6355 0.2591 0.4192 0.8127 0.3409 0.8149 0.7934 1.0736 0.4515 0.8303 1.0839 1.0878 0.9295 0.9340 0.9816 0.8536 0.8234 1.0005 1.8771 2.7353 1.5350 1.7051 1.2196 1.0560 1.4766 1.6772 1.5221 1.0810 1.2640 1.0951 1.3494 1.4388 1.1423 1.1623 1.1784 1.2169 1.4732 1.3928 1.6296 1.4716 1.5431 1.3802 1.3326 1.3528 1.3981 1.3436 1.3719 1.3960 1.3876 1.3629 2.3606 2.3750 9.5640 9.7524 5.4170 5.5751 5.5900 5.6903 5.6353 5.6682 6.0093 6.0846 6.0697 6.1144 5.9004 5.9031 6.1315 6.1585 6.5301 6.5405 7.9562 8.0526 0.2971 1.0277 3.6868 1.1073 6.2977 2.0414 3.8273 2.0727 4.9292 6.9371 8.4867 2.6802 1.6186 4.3269 0.4380 3.8502 17.3285 4.3920 16.3238 2.0498 5.7323 8.8864 10.6891 51.7117 4.2597 64.0579 57.0834 59.3635 51.4296 0.8558 1.4382 11.2019 12.8674 7.0664 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