Gaussian 09 GINC-KIMIK2034 CBGUSER 000299017 EM64L-G09RevD.01 20-Apr-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 324.10669999999976 0 1 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21403.inp" -scrdir="/scratch/" chk=000299017.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 000299017 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 20 21 21 21 14 19 4 6 22 23 5 8 7 10 9 12 11 14 13 24 15 19 16 25 13 26 18 27 28 17 20 29 17 30 31 20 32 21 33 34 35 36 1.9185 1.2126 1.509 1.507 1.1142 1.113 1.4382 1.3779 1.4251 1.432 1.4055 1.4077 1.4289 1.4326 1.4198 1.098 1.4054 1.4972 1.3707 1.0926 1.3731 1.0907 1.3929 1.0905 1.0902 1.3711 1.3932 1.0902 1.4243 1.0891 1.0909 1.4014 1.0901 1.5023 1.0882 1.099 1.0971 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 6 6 22 3 3 5 4 4 7 3 3 9 5 5 11 4 4 13 6 6 15 5 5 16 7 7 13 6 6 18 8 8 11 1 1 7 9 9 20 10 10 17 14 14 16 12 12 20 2 2 9 15 15 18 19 19 19 34 34 35 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 22 23 22 23 23 5 8 8 7 10 10 9 12 12 11 14 14 13 24 24 15 19 19 16 25 25 13 26 26 18 27 27 11 28 28 7 17 17 20 29 29 17 30 30 16 31 31 20 32 32 9 21 21 18 33 33 34 35 36 35 36 36 110.6196 108.7095 111.4231 111.7581 109.6845 104.5061 121.0473 118.8308 120.1216 118.9482 121.9527 119.0987 122.3364 118.5327 119.1289 119.2849 117.6818 123.0332 120.592 120.2116 119.1963 119.8359 121.6745 118.4762 121.2269 118.3281 120.4433 120.4437 119.6805 119.8757 120.6486 119.4542 119.8846 120.6062 118.6258 120.768 119.9976 117.6192 122.3832 120.5951 119.791 119.6111 120.2612 121.1895 118.5491 119.3448 121.9007 118.7544 120.1231 119.9987 119.8778 122.4583 121.4965 116.0448 119.6676 120.2602 120.0716 111.1565 112.6319 110.9997 107.3628 106.4445 107.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 22 22 23 23 4 4 22 22 23 23 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 9 9 5 5 14 14 5 5 11 11 4 4 24 24 6 6 19 19 6 6 15 15 5 5 25 25 7 7 26 26 6 6 27 27 1 1 7 7 9 9 29 29 10 10 30 30 12 12 32 32 2 2 2 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 17 17 17 17 20 20 20 20 21 21 21 21 21 21 5 8 5 8 5 8 9 12 9 12 9 12 7 10 7 10 13 24 13 24 11 14 11 14 16 25 16 25 15 19 15 19 18 27 18 27 13 26 13 26 1 17 1 17 11 28 11 28 20 29 20 29 2 21 2 21 17 30 17 30 8 28 8 28 20 32 20 32 16 31 16 31 18 33 18 33 14 31 14 31 15 33 15 33 34 35 36 34 35 36 104.5895 -75.2218 -132.3458 47.8428 -17.7027 162.4859 110.4083 -70.1038 -10.8696 168.6182 -126.2877 53.2001 -179.1266 1.0939 0.6824 -179.0972 179.4255 -0.4857 -0.3876 179.7011 -0.4979 179.5586 179.288 -0.6554 -179.6618 0.812 0.5589 -178.9672 179.5708 -1.7788 0.0859 178.7364 -179.7924 1.5041 -0.2878 -178.9913 0.0223 -179.902 179.9626 0.0383 -179.6799 0.3072 0.3789 -179.634 -0.1009 179.975 179.8113 -0.1128 0.125 179.521 -178.5683 0.8276 -49.7397 130.0574 128.9285 -51.2744 -0.0814 -179.9421 179.4348 -0.4259 0.2845 -179.793 -179.7913 0.1311 0.279 -179.481 178.9769 -0.7831 -179.8479 0.0044 0.1647 -179.9829 -0.1365 179.5917 -179.5335 0.1947 -0.2828 179.8602 179.5816 -0.2755 -0.065 -179.7938 179.6952 -0.0335 -97.454 142.0133 20.8204 82.7468 -37.7859 -158.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 61546 LenC2= 10908 LenP2D= 35361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 2.89D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00596 0.00778 0.00809 0.01436 0.01482 0.01691 0.01702 0.01759 0.01811 0.01921 0.01942 0.01979 0.01990 0.02032 0.02062 0.02084 0.02095 0.02108 0.02114 0.02128 0.02133 0.02147 0.02163 0.02195 0.02247 0.02286 0.02431 0.03399 0.06304 0.06383 0.07008 0.07375 0.10121 0.13625 0.14640 0.15701 0.15953 0.16000 0.16000 0.16000 0.16002 0.16008 0.16047 0.16075 0.16093 0.16135 0.16201 0.17625 0.21668 0.21993 0.22131 0.22185 0.22297 0.23395 0.23582 0.23774 0.24291 0.24739 0.24954 0.25188 0.25577 0.26649 0.28637 0.31778 0.32059 0.32207 0.32401 0.32974 0.33048 0.33664 0.33844 0.34019 0.34126 0.34653 0.34715 0.34769 0.34791 0.34804 0.34914 0.34963 0.35022 0.35054 0.36875 0.38630 0.39136 0.39647 0.40223 0.41437 0.41462 0.42797 0.43451 0.44938 0.45703 0.46423 0.47319 0.48046 0.48872 0.49283 0.50160 0.61539 0.85288 RFO step: Lambda=-9.28349981D-08. 1 2 0.00089878 0.00000062 0.00000050 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.73266 2.39842 2.89832 2.90235 2.07686 2.08623 2.73660 2.64957 2.76202 2.71575 2.71379 2.68314 2.70442 2.71815 2.69207 2.06916 2.69609 2.84577 2.63471 2.06729 2.63572 2.06687 2.66341 2.07019 2.06991 2.63083 2.65704 2.06837 2.69877 2.06924 2.06595 2.67161 2.07050 2.89075 2.06939 2.09212 2.08553 2.08024 1.96923 1.88641 1.93220 1.91685 1.88449 1.87240 2.13940 2.05834 2.08541 2.07367 2.14147 2.06801 2.16813 2.05365 2.06069 2.08437 2.05076 2.14805 2.11719 2.06745 2.09853 2.07873 2.15196 2.05227 2.12129 2.08967 2.07212 2.10107 2.07790 2.10420 2.13150 2.07160 2.08004 2.10452 2.08525 2.09340 2.09796 2.03945 2.14576 2.12532 2.08397 2.07366 2.10506 2.10157 2.07655 2.07546 2.10734 2.10039 2.09020 2.09342 2.09956 2.13556 2.07586 2.07154 2.07953 2.09911 2.10455 1.92941 1.95945 1.89177 1.88054 1.88169 1.91960 1.75112 -1.38177 -2.40904 0.74125 -0.36307 2.78723 1.97066 -1.21241 -0.13506 2.96506 -2.17144 0.92868 -3.11906 0.03239 0.01370 -3.11803 3.11759 -0.03038 -0.01558 3.11963 -0.00114 -3.13943 3.13101 -0.00728 3.13437 0.00835 0.00261 -3.12342 3.08034 -0.08424 -0.01962 3.09899 -3.10634 0.04527 -0.00361 -3.13519 -0.00996 3.13831 3.12813 -0.00678 -3.13869 0.00551 0.00633 -3.13265 0.00445 -3.13964 -3.13065 0.00845 0.03103 -3.13425 -3.08889 0.02902 -0.42428 2.74023 2.69465 -0.42402 0.00430 -3.13428 3.13047 -0.00810 0.00856 -3.13053 -3.13982 0.00428 0.01654 -3.13018 -3.13512 0.00135 -3.13785 -0.00035 0.00121 3.13871 -0.01824 3.12123 -3.13629 0.00318 -0.00624 3.13943 3.13238 -0.00514 -0.00557 3.13815 3.14116 0.00170 -1.79332 2.38941 0.26551 1.32615 -0.77430 -2.89821 0.00001 -0.00004 0.00000 -0.00007 0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00006 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 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0.00013 0.00006 -0.00004 -0.00002 -0.00002 -0.00012 0.00014 -0.00007 -0.00005 0.00012 0.00001 -0.00001 0.00000 -0.00007 -0.00007 0.00013 -0.00004 0.00004 0.00000 0.00021 -0.00009 -0.00004 -0.00013 0.00012 -0.00006 -0.00047 -0.00040 -0.00064 -0.00058 -0.00053 -0.00046 0.00047 0.00042 0.00073 0.00068 0.00058 0.00054 -0.00010 -0.00034 -0.00017 -0.00041 0.00009 -0.00022 0.00015 -0.00016 0.00009 0.00002 0.00031 0.00024 0.00003 -0.00008 -0.00020 -0.00031 0.00001 0.00003 0.00005 0.00008 0.00008 0.00004 0.00004 0.00000 0.00001 -0.00002 0.00009 0.00006 -0.00008 -0.00011 -0.00015 -0.00019 -0.00004 -0.00004 0.00027 0.00028 -0.00010 -0.00002 -0.00012 -0.00004 0.00034 0.00100 0.00036 0.00102 0.00003 -0.00003 0.00013 0.00008 -0.00004 -0.00005 -0.00001 -0.00001 -0.00009 -0.00016 -0.00005 -0.00012 -0.00010 0.00001 -0.00006 0.00004 0.00005 -0.00004 -0.00003 -0.00013 0.00011 0.00000 0.00016 0.00006 0.00004 0.00014 0.00011 0.00021 -0.00192 -0.00185 -0.00169 -0.00256 -0.00249 -0.00233 3.73274 2.39841 2.89833 2.90218 2.07686 2.08621 2.73656 2.64957 2.76215 2.71567 2.71385 2.68317 2.70437 2.71798 2.69204 2.06921 2.69603 2.84571 2.63475 2.06730 2.63572 2.06688 2.66338 2.07019 2.06990 2.63087 2.65705 2.06836 2.69874 2.06923 2.06593 2.67160 2.07050 2.89061 2.06938 2.09208 2.08555 2.08022 1.96899 1.88631 1.93237 1.91689 1.88457 1.87247 2.13950 2.05820 2.08545 2.07363 2.14155 2.06797 2.16832 2.05350 2.06065 2.08435 2.05070 2.14813 2.11721 2.06749 2.09846 2.07871 2.15186 2.05239 2.12135 2.08968 2.07205 2.10112 2.07790 2.10414 2.13154 2.07160 2.08001 2.10449 2.08537 2.09333 2.09788 2.03942 2.14589 2.12538 2.08393 2.07364 2.10503 2.10145 2.07670 2.07539 2.10729 2.10051 2.09020 2.09341 2.09956 2.13548 2.07579 2.07167 2.07949 2.09914 2.10455 1.92962 1.95936 1.89173 1.88041 1.88180 1.91954 1.75066 -1.38217 -2.40968 0.74067 -0.36359 2.78676 1.97113 -1.21199 -0.13433 2.96574 -2.17085 0.92922 -3.11917 0.03205 0.01353 -3.11844 3.11768 -0.03061 -0.01543 3.11947 -0.00105 -3.13942 3.13132 -0.00704 3.13440 0.00827 0.00240 -3.12373 3.08035 -0.08421 -0.01957 3.09906 -3.10627 0.04531 -0.00357 -3.13518 -0.00995 3.13829 3.12822 -0.00672 -3.13877 0.00540 0.00618 -3.13284 0.00440 -3.13968 -3.13037 0.00873 0.03093 -3.13427 -3.08901 0.02898 -0.42395 2.74123 2.69501 -0.42300 0.00433 -3.13430 3.13060 -0.00803 0.00852 -3.13058 -3.13983 0.00426 0.01645 -3.13033 -3.13517 0.00123 -3.13795 -0.00035 0.00115 3.13875 -0.01819 3.12118 -3.13632 0.00306 -0.00613 3.13943 3.13254 -0.00508 -0.00553 3.13829 3.14127 0.00190 -1.79524 2.38756 0.26382 1.32359 -0.77679 -2.90053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.004731 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 20 21 21 21 14 19 4 6 22 23 5 8 7 10 9 12 11 14 13 24 15 19 16 25 13 26 18 27 28 17 20 29 17 30 31 20 32 21 33 34 35 36 1.9752 1.2692 1.5337 1.5359 1.099 1.104 1.4481 1.4021 1.4616 1.4371 1.4361 1.4199 1.4311 1.4384 1.4246 1.095 1.4267 1.5059 1.3942 1.094 1.3948 1.0937 1.4094 1.0955 1.0953 1.3922 1.406 1.0945 1.4281 1.095 1.0933 1.4138 1.0957 1.5297 1.0951 1.1071 1.1036 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 4 4 4 6 6 22 3 3 5 4 4 7 3 3 9 5 5 11 4 4 13 6 6 15 5 5 16 7 7 13 6 6 18 8 8 11 1 1 7 9 9 20 10 10 17 14 14 16 12 12 20 2 2 9 15 15 18 19 19 19 34 34 35 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 22 23 22 23 23 5 8 8 7 10 10 9 12 12 11 14 14 13 24 24 15 19 19 16 25 25 13 26 26 18 27 27 11 28 28 7 17 17 20 29 29 17 30 30 16 31 31 20 32 32 9 21 21 18 33 33 34 35 36 35 36 36 112.8286 108.0831 110.7069 109.8272 107.9735 107.2807 122.5788 117.9341 119.4852 118.8127 122.697 118.488 124.2249 117.6654 118.0687 119.4256 117.4999 123.0742 121.3063 118.456 120.2367 119.1026 123.2984 117.5865 121.5412 119.7293 118.7237 120.3823 119.055 120.5616 122.1259 118.6939 119.1777 120.5803 119.4763 119.9433 120.2044 116.8522 122.9432 121.7717 119.4027 118.812 120.6108 120.4112 118.9777 118.9149 120.7414 120.3432 119.7594 119.9439 120.296 122.3585 118.9381 118.6907 119.1483 120.27 120.5816 110.547 112.268 108.3906 107.747 107.8127 109.985 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 22 22 23 23 4 4 22 22 23 23 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 9 9 5 5 14 14 5 5 11 11 4 4 24 24 6 6 19 19 6 6 15 15 5 5 25 25 7 7 26 26 6 6 27 27 1 1 7 7 9 9 29 29 10 10 30 30 12 12 32 32 2 2 2 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 17 17 17 17 20 20 20 20 21 21 21 21 21 5 8 5 8 5 8 9 12 9 12 9 12 7 10 7 10 13 24 13 24 11 14 11 14 16 25 16 25 15 19 15 19 18 27 18 27 13 26 13 26 1 17 1 17 11 28 11 28 20 29 20 29 2 21 2 21 17 30 17 30 8 28 8 28 20 32 20 32 16 31 16 31 18 33 18 33 14 31 14 31 15 33 15 33 34 35 36 34 35 100.332 -79.1695 -138.0279 42.4706 -20.8022 159.6962 112.9103 -69.4661 -7.7384 169.8851 -124.4143 53.2093 -178.7093 1.8558 0.7848 -178.6501 178.6249 -1.7409 -0.8926 178.7416 -0.0654 -179.8762 179.3936 -0.4172 179.586 0.4782 0.1493 -178.9585 176.4905 -4.8263 -1.1242 177.5589 -177.9804 2.5938 -0.2071 -179.6329 -0.5709 179.812 179.2288 -0.3883 -179.8338 0.3158 0.3629 -179.4875 0.2549 -179.888 -179.3729 0.4842 1.7776 -179.5792 -176.9805 1.6626 -24.3095 157.0035 154.3923 -24.2947 0.2462 -179.5809 179.3628 -0.4643 0.4902 -179.3663 -179.8985 0.245 0.9476 -179.3459 -179.6292 0.0772 -179.7856 -0.0202 0.0695 179.8349 -1.0454 178.8332 -179.6963 0.1822 -0.3575 179.8761 179.4721 -0.2943 -0.3192 179.8026 179.9753 0.0972 -102.7498 136.9031 15.2123 75.9828 -44.3642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.657964 0.000000 6.757028 3.032797 0.000000 5.376594 3.576915 1.509034 0.000000 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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 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|35 H 1S|2S|36 H 1S|2S 1.21239 0.78975 1.11855 1.33317 1.22233 0.32314 0.50803 0.42478 0.01535 0.02282 0.01789 1.13244 0.85921 0.97063 0.86372 1.18352 1.16103 1.06244 0.33482 0.26092 0.36103 1.17415 0.81410 0.71112 0.77998 0.88821 0.93211 0.89592 0.13497 0.27699 0.17192 1.17435 0.81379 0.75614 0.37376 0.88287 0.87938 0.83760 -0.18663 -0.00216 0.06135 1.17431 0.81371 0.75164 0.47745 0.90576 0.87457 0.84276 -0.08607 0.04082 0.03289 1.17439 0.81378 0.75845 0.38868 0.88509 0.89140 0.81136 -0.13824 -0.06915 0.05560 1.17430 0.81375 0.75333 0.42635 0.89033 0.88460 0.85513 -0.32652 -0.00009 -0.00249 1.17435 0.81394 0.75164 0.57955 0.93870 0.87329 0.82134 0.19871 0.13172 0.13038 1.17430 0.81379 0.75195 0.45709 0.91202 0.88305 0.83675 -0.07479 -0.01424 0.14207 1.17432 0.81395 0.75164 0.53044 0.92846 0.86687 0.84206 0.13498 0.13829 0.20114 1.17433 0.81394 0.75174 0.55642 0.93344 0.86165 0.83908 0.20607 0.13048 0.18287 1.17434 0.81395 0.75270 0.54492 0.92765 0.89083 0.81565 0.19211 0.10903 0.16083 1.17438 0.81406 0.75472 0.52581 0.91041 0.88245 0.83126 -0.00555 0.18549 0.18670 1.17445 0.81377 0.74010 0.74283 0.83216 0.90018 0.82533 0.01172 0.23208 0.18081 1.17435 0.81399 0.75360 0.53428 0.91798 0.89020 0.82178 0.16930 0.11197 0.15364 1.17436 0.81407 0.75267 0.52843 0.90601 0.88434 0.83745 0.01097 0.20499 0.18339 1.17435 0.81405 0.75385 0.51825 0.92784 0.87101 0.83480 0.15942 0.07053 0.09131 1.17439 0.81409 0.75683 0.52344 0.90344 0.90674 0.80897 0.00549 0.16714 0.17986 1.17456 0.81371 0.79404 0.34992 0.86560 0.89274 0.73388 0.06271 0.09226 0.14488 1.17437 0.81412 0.75365 0.53200 0.91203 0.89013 0.82444 0.07855 0.07984 0.20403 1.17417 0.81423 0.72936 0.70068 0.89443 0.94744 0.91269 0.15009 0.24811 0.20479 0.50759 0.23431 0.51298 0.26634 0.50747 0.19072 0.51939 0.25307 0.51386 0.23683 0.51856 0.22087 0.51856 0.24851 0.51921 0.24665 0.51827 0.24438 0.51441 0.23537 0.51823 0.24708 0.51880 0.24453 0.50535 0.25298 0.50853 0.23963 0.50562 0.23605 -3.7792 2.5936 1.2077 4.7400 -121.7008 -128.4575 -128.6925 2.1135 2.1346 3.4354 4.5828 -2.1738 -2.4089 2.1135 2.1346 3.4354 -287.7570 29.3142 32.7806 -33.7896 15.5762 17.5600 -64.7097 -1.7629 -7.4280 29.2514 -8119.7820 -1675.3852 -962.6052 132.0812 511.3434 -65.9743 2.8955 441.7787 -9.8045 -1642.6103 -1537.1402 -396.4979 -0.5070 198.6314 -20.5283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.876133 0.000000 6.894277 2.950102 0.000000 5.474244 3.639712 1.533724 0.000000 4.321402 5.082377 2.615594 1.448146 0.000000 7.656038 3.014463 1.535859 2.557145 3.546395 0.000000 2.971397 6.001889 3.935815 2.504711 1.461597 4.778597 0.000000 5.582024 3.329363 2.516532 1.402093 2.462062 3.262423 2.843356 0.000000 8.841272 2.434036 2.627211 3.653827 4.838895 1.436075 5.965143 3.937220 0.000000 4.785459 5.907527 3.051714 2.531970 1.437112 3.886461 2.491045 3.794506 5.306187 0.000000 3.252993 5.775690 4.394585 2.862713 2.497929 5.164076 1.431115 2.448776 6.105394 3.797539 0.000000 7.472785 4.404743 2.529800 3.180807 3.665204 1.419856 4.836422 4.065333 2.448906 3.682351 5.441913 0.000000 4.641842 4.594734 3.847000 2.463947 2.855495 4.547354 2.452051 1.424580 5.236475 4.291723 1.394765 5.123014 0.000000 1.975238 7.388255 5.094714 3.801171 2.479256 5.901206 1.438383 4.280781 7.181485 2.811277 2.522653 5.714600 3.786286 0.000000 9.705502 3.645896 3.910212 4.846316 5.887200 2.467961 6.956819 5.112413 1.426707 6.249099 7.106162 2.798189 6.291564 8.091290 0.000000 4.233695 7.286139 4.445894 3.806341 2.470920 5.204863 2.865217 4.932592 6.634930 1.394230 4.296159 4.792162 5.132574 2.429059 7.485242 0.000000 2.885118 7.952810 5.321906 4.321126 2.873214 6.099621 2.486973 5.142844 7.485748 2.451776 3.803218 5.721583 4.938908 1.392176 8.340233 1.428126 0.000000 8.468776 5.166363 3.850831 4.496705 4.967026 2.476047 6.010240 5.199093 2.846028 4.954479 6.531096 1.409415 6.180906 6.818978 2.431474 5.923400 6.804542 0.000000 9.436225 1.269190 3.128488 4.099736 5.479786 2.589331 6.524450 4.039306 1.505915 6.126674 6.443009 3.859426 5.350163 7.856059 2.508617 7.509945 8.296420 4.349132 0.000000 9.547828 4.862685 4.399126 5.197771 5.952842 2.866378 6.986278 5.651346 2.474859 6.120236 7.298433 2.441970 6.708513 7.945216 1.406043 7.198790 8.058930 1.413756 3.821208 0.000000 10.954191 2.414486 4.581904 5.627028 7.001295 3.921724 8.052063 5.515059 2.611453 7.586355 7.926699 5.038213 6.777681 9.383987 2.953356 8.968135 9.802503 5.224349 1.529721 4.347979 0.000000 7.540825 2.194497 1.099026 2.146294 3.394596 2.170662 4.588996 2.669480 2.724784 3.944335 4.830721 3.435716 4.058874 5.825697 4.136062 5.322540 6.147294 4.635604 2.658325 4.919629 4.041210 0.000000 7.028091 3.846924 1.103987 2.183688 2.740489 2.150367 4.183798 3.414870 3.335745 2.639071 4.931418 2.744547 4.628326 5.116274 4.494410 3.972208 5.062065 4.087716 3.931269 4.809875 5.263446 1.774114 0.000000 6.637627 2.408753 2.671500 2.151234 3.448753 3.212765 3.938237 1.094954 3.486041 4.677758 3.438116 4.276440 2.190741 5.375566 4.689246 5.904734 6.210583 5.289009 3.249689 5.467711 4.639587 2.463825 3.706406 0.000000 5.878495 5.641385 2.694738 2.774948 2.195748 3.451531 3.486838 4.165903 4.858560 1.093963 4.687282 3.252661 4.948803 3.904907 5.777460 2.146310 3.434642 4.527943 5.721032 5.660834 7.095849 3.585535 1.962325 4.867258 0.000000 2.740533 6.735099 5.488077 3.956446 3.486170 6.218816 2.182818 3.443884 7.122228 4.670831 1.093738 6.432320 2.166326 2.758539 8.069481 4.930698 4.146725 7.451707 7.433961 8.221403 8.890955 5.900956 6.010035 4.346261 5.635410 0.000000 6.720995 5.111776 2.689262 3.034707 3.073198 2.170195 4.234946 4.136251 3.440509 2.807612 5.078419 1.095499 5.037846 4.913114 3.893655 3.783970 4.757219 2.166113 4.751402 3.430181 6.017888 3.749131 2.622678 4.602934 2.438644 6.036660 0.000000 5.208668 4.843616 4.699269 3.446224 3.950722 5.292481 3.445633 2.182856 5.756938 5.387027 2.161087 5.951256 1.095350 4.679186 6.756746 6.203122 5.916163 6.902763 5.677521 7.272482 6.989429 4.751041 5.566633 2.514975 6.027378 2.497642 5.981680 0.000000 10.652717 3.901200 4.803022 5.745930 6.874220 3.459146 7.903773 5.847981 2.183299 7.301517 7.934779 3.892699 7.007279 9.087824 1.094534 8.558390 9.393850 3.418795 2.688789 2.158316 2.551110 4.847510 5.427644 5.267341 6.825603 8.871076 4.988146 7.345835 0.000000 5.064104 8.007462 5.084713 4.694628 3.463618 5.763126 3.960111 5.911787 7.196244 2.165294 5.391078 5.224632 6.203660 3.415157 7.970051 1.094993 2.180314 6.262819 8.138124 7.586050 9.538297 5.964130 4.423303 6.833867 2.474319 6.007397 4.171268 7.281403 9.053880 0.000000 2.959817 9.045265 6.388714 5.414377 3.966452 7.133832 3.475474 6.209616 8.530215 3.439816 4.686571 6.662636 5.911139 2.165488 9.335389 2.193677 1.093253 7.670520 9.376403 8.971067 10.877280 7.218341 6.068324 7.285279 4.331013 4.847317 5.653112 6.838313 10.399600 2.510951 0.000000 8.560559 6.242735 4.704158 5.202776 5.415578 3.461482 6.361025 5.971704 3.941602 5.228770 6.989139 2.174521 6.819561 6.974732 3.428680 5.983246 6.831251 1.095660 5.444548 2.182203 6.287976 5.581940 4.807079 6.187067 4.849825 7.840102 2.490405 7.574713 4.327782 6.208577 7.587064 0.000000 10.389996 5.788507 5.494014 6.259062 6.965722 3.961435 7.942125 6.662474 3.464035 7.097155 8.231338 3.438636 7.655595 8.848832 2.174493 8.103026 8.940218 2.184766 4.682297 1.095075 4.954417 5.998160 5.878922 6.455814 6.641777 9.108301 4.338980 8.166296 2.485577 8.440891 9.807087 2.523618 0.000000 11.279845 3.038043 5.266120 6.149627 7.516865 4.427479 8.460987 5.886410 3.022017 8.189902 8.220970 5.405621 7.033241 9.806799 2.980022 9.550589 10.303715 5.380477 2.180486 4.324882 1.107102 4.834199 6.042438 4.981049 7.777012 9.124513 6.441100 7.132317 2.283743 10.164857 11.374821 6.399261 4.758788 0.000000 11.502556 3.239983 4.876724 6.108578 7.400959 4.095749 8.567838 6.217699 2.827143 7.794824 8.601051 5.053513 7.544217 9.831860 2.898922 9.154202 10.109051 5.102547 2.199427 4.171222 1.103614 4.430014 5.370607 5.445832 7.171849 9.606953 6.044656 7.862232 2.449605 9.611742 11.159609 6.113210 4.684316 1.785634 0.000000 11.362302 2.508275 5.045361 6.041707 7.455904 4.675660 8.467403 5.819806 3.503531 8.096705 8.262118 5.910630 7.048999 9.831133 4.031674 9.490672 10.298152 6.235096 2.148113 5.428713 1.100817 4.298832 5.712663 4.862181 7.624769 9.203793 6.824688 7.176089 3.642472 10.083942 11.382934 7.312777 6.055015 1.784124 1.805599 0.000000 0.5776694 0.1090672 0.1006076 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 61546 LenC2= 10821 LenP2D= 34978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.09D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -820.197786259335 -820.267296874494 -0.069510615159 -820.443994437272 -0.176697562778 -819.407440047141 1.036554390131 -820.401927302794 -0.994487255653 -820.530606213946 -0.128678911152 -820.532315053320 -0.001708839373 -820.532622397313 -0.000307343994 -820.532683639980 -0.000061242666 -820.532689418106 -0.000005778127 -820.532689690682 -0.000000272576 -820.532689737928 -0.000000047246 -820.532689741479 -0.000000003551 -820.532689742186 -0.000000000706 -820.532689742237 -0.000000000051 -820.532689742241 -0.000000000004 -820.532689742 16 8.084698355905e+02 -4.888763006313e+03 1.766583552180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478421. IVT= 195757 IEndB= 195757 NGot= 939524096 MDV= 514131799 LenX= 514131799 LenY= 514073277 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.48684965e+00 1.02041970e+00 4.75132304e-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 32 33 34 35 36 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014962072 -0.005361892 -0.010866737 0.043219245 -0.063357379 -0.007473324 -0.001043052 -0.005734449 0.021285645 0.005238656 0.007618968 0.010487434 -0.009757211 0.005252478 0.008454361 0.005719295 0.000983450 0.004658422 0.010555041 -0.006979597 -0.010358334 -0.006261190 -0.015670992 -0.010151466 -0.003363572 -0.003988638 -0.000634570 -0.016646500 -0.005664830 0.002175085 0.014784469 0.004241165 -0.003465948 0.005511308 0.000744720 0.001485893 -0.012833753 -0.008140137 -0.000942636 -0.007240478 -0.007365008 -0.002412161 -0.009474834 -0.001425783 0.000129668 0.012775095 0.008235336 0.001238978 0.004888300 0.015281041 0.009782891 0.001510007 0.010420061 -0.005389812 -0.036256822 0.053320915 0.006355617 -0.006176737 0.005298629 -0.006431377 -0.013359985 -0.004140322 0.011762184 0.001638017 0.005556563 -0.005605646 -0.002797404 -0.003010647 -0.005378261 0.001787973 0.002652342 0.001921509 0.002260812 0.002800594 0.000884696 0.002395163 0.000389800 -0.000745827 0.002753775 0.001326838 0.001098239 0.000659323 -0.002846329 -0.002370705 -0.003792224 -0.001292978 -0.000566447 0.000147113 0.003076087 0.002497864 0.002349137 -0.000608504 -0.001529102 0.000808504 0.003490547 -0.001411904 -0.003293570 0.002030421 -0.002994015 -0.003844276 0.000815041 -0.004498713 -0.000120646 0.004995673 0.000091161 0.002298948 -0.002943183 -0.001082660 0.063357379 0.011644889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.547157504582 -820.547188960654 -0.000031456072 -820.547188596282 0.000000364372 -820.547189194258 -0.000000597976 -820.547189288212 -0.000000093954 -820.547189303354 -0.000000015141 -820.547189303700 -0.000000000347 -820.547189303808 -0.000000000108 -820.547189303818 -0.000000000009 -820.547189304 9 8.074344946778e+02 -4.838829253828e+03 1.742235037556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478421. IVT= 195757 IEndB= 195757 NGot= 939524096 MDV= 514131799 LenX= 514131799 LenY= 514073277 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= 29161 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762299 -10.001444 -9.962667 -9.937623 -9.932058 -9.929895 -9.927891 -9.925598 -9.924350 -9.921257 -9.920929 -9.919278 -9.917587 -9.916446 -9.914025 -9.906746 -9.906482 -9.905934 -9.905568 -9.899119 -0.956625 -0.809232 -0.796742 -0.765989 -0.742443 -0.724838 -0.713260 -0.690032 -0.679111 -0.669722 -0.657849 -0.622629 -0.578561 -0.567540 -0.562565 -0.550863 -0.516624 -0.501843 -0.466822 -0.463012 -0.454219 -0.449571 -0.433188 -0.419079 -0.409839 -0.403708 -0.402896 -0.389577 -0.386655 -0.380381 -0.377964 -0.369315 -0.360062 -0.356759 -0.352970 -0.341771 -0.340035 -0.332089 -0.326038 -0.315026 -0.314566 -0.300421 -0.296833 -0.296155 -0.280551 -0.251351 -0.243344 -0.239831 -0.232639 -0.227671 -0.208231 -0.193652 -0.100810 -0.077322 -0.056050 -0.046936 -0.045381 -0.020873 -0.012346 0.038660 0.044322 0.057797 0.059905 0.075570 0.078530 0.093016 0.097150 0.108550 0.115936 0.118894 0.121186 0.128816 0.131459 0.135880 0.146554 0.148065 0.156098 0.158367 0.164846 0.170974 0.174415 0.180412 0.196052 0.201938 0.204290 0.214307 0.217215 0.219920 0.224888 0.231177 0.236604 0.248312 0.255707 0.259844 0.264178 0.274884 0.280329 0.286155 0.297671 0.298654 0.306195 0.310200 0.317578 0.324016 0.327071 0.332935 0.341888 0.344770 0.351467 0.352874 0.359946 0.361928 0.364260 0.371557 0.375849 0.379580 0.382111 0.386246 0.391355 0.393620 0.397030 0.402984 0.407646 0.412125 0.417680 0.420773 0.423392 0.431496 0.432034 0.444661 0.452401 0.454185 0.459384 0.466642 0.471642 0.492055 0.499440 0.504626 0.517622 0.526304 0.540046 0.544491 0.570644 0.576719 0.590734 0.595397 0.599994 0.608137 0.620085 0.634039 0.642065 0.652849 0.659559 0.674627 0.694637 0.707244 0.718507 0.731792 0.750002 0.767337 0.785524 0.805992 0.818439 0.840884 0.861425 0.885934 0.901953 0.914736 0.922896 0.935301 0.951954 0.956241 0.981210 0.984897 1.003811 1.009889 1.031821 1.046976 1.055440 1.080702 1.087730 1.103562 1.110908 1.136995 1.156587 1.173111 1.183867 1.198884 1.201941 1.217553 1.243492 1.279037 1.315870 1.358875 1.378686 1.408611 1.450735 1.472953 1.491986 1.685613 7.974702 22.261864 22.344907 22.482543 22.504753 22.558458 22.565522 22.581384 22.592744 22.613558 22.619233 22.656929 22.667980 22.674599 22.689744 22.700982 22.723636 22.764533 22.778139 22.802394 41.539700 29.116838 15.956485 15.955981 15.955555 15.953857 15.953569 15.953828 15.954262 15.955443 15.955336 15.954808 15.954540 15.955171 15.953821 15.953864 15.954906 15.954566 15.955071 15.953990 15.953710 2.620563 1.405197 1.488827 1.239083 1.200088 1.417421 1.600239 1.528812 1.639512 1.527920 1.555010 1.548143 1.538997 1.494529 1.501753 1.424968 1.383373 1.492408 1.367762 1.103498 1.348156 1.208502 1.311176 1.487465 1.164428 1.221181 1.183412 1.221295 1.255052 1.276540 1.320360 1.687166 1.281844 1.002724 1.268676 1.400924 1.160953 1.254024 1.462992 1.427409 1.480579 1.489766 1.238581 1.228998 0.932679 0.795274 1.270880 1.089674 1.167065 1.178552 2.305172 1.262042 1.783665 1.406639 1.392619 1.445434 1.451580 1.675660 1.496257 1.364158 0.338248 0.348188 0.415815 1.356108 1.367275 1.175026 1.399198 1.272502 1.187479 1.330066 1.311428 1.206998 1.228861 1.183348 1.221524 1.293789 1.229728 1.189086 1.117940 1.298924 1.349974 1.379413 1.238410 1.458964 1.228873 1.168737 1.286542 1.088646 1.386567 1.422299 1.110805 1.254264 1.474773 1.380403 1.531395 1.610821 1.327140 1.480900 1.473416 1.415664 1.565636 1.501968 1.686132 1.877688 1.605144 1.629940 1.815705 1.621755 1.811835 1.628059 1.857807 1.556950 1.601988 1.868359 1.713690 1.841546 1.778404 1.667689 1.599323 2.097477 1.925313 1.768016 1.897207 1.995916 1.891163 1.997451 1.632741 1.872609 2.010181 1.873392 1.911901 2.101506 1.821871 1.872134 1.451830 2.276311 1.893044 2.083271 1.957450 1.927689 1.993692 1.970682 1.873463 2.015762 2.093971 2.338989 2.085260 2.644366 2.883276 2.972645 2.674238 2.313836 2.200357 2.361093 2.244590 2.495955 2.510550 2.396885 2.407297 2.210655 2.105036 2.433479 2.287079 2.338660 2.444371 2.940992 2.827621 2.844704 2.854103 2.753758 2.921993 2.927391 2.928576 2.923200 2.906097 2.951586 2.879534 2.911086 2.759088 2.931190 2.776386 2.754785 2.973262 2.662428 2.816684 2.746005 2.884424 2.633669 2.660291 3.110133 3.197176 2.754064 2.707391 2.759755 2.867583 2.848433 2.884471 2.886197 2.968132 5.103411 3.492953 57.409476 57.406879 57.405064 57.410836 57.400993 57.402552 57.410764 57.406203 57.386223 57.407165 57.403255 57.398487 57.397911 57.398033 57.396441 57.395705 57.388612 57.383175 57.380001 105.844494 8.074344946777D+02 PT4482.700S 2018-04-20T14:08:55.000+02:00 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 35 36 Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.011793 -0.189773 -0.779463 0.409538 0.172154 0.428640 0.531315 -0.413625 0.118007 -0.382167 -0.450034 -0.382008 -0.259728 -0.453443 -0.341098 -0.296689 -0.215409 -0.240380 0.075684 -0.263159 -0.775995 0.258100 0.220681 0.301810 0.227542 0.249306 0.260570 0.232928 0.234136 0.237356 0.250227 0.234693 0.236665 0.241667 0.251832 0.258325 0.00000 -9.92990 -9.92789 -9.92560 -9.92435 -9.92126 -9.92093 -9.91928 -9.91759 -9.91645 -9.91403 -9.90675 -9.90648 -9.90593 -9.90557 -9.89912 -0.95662 -0.80923 -0.79674 -0.76599 -0.74244 -0.72484 -0.71326 -0.69003 -0.67911 -0.66972 -0.65785 -0.62263 -0.57856 -0.56754 -0.56257 -0.55086 -0.51662 -0.50184 -0.46682 -0.46301 -0.45422 -0.44957 -0.43319 -0.41908 -0.40984 -0.40371 -0.40290 -0.38958 -0.38666 -0.38038 -0.37796 -0.36932 -0.36006 -0.35676 -0.35297 -0.34177 -0.34004 -0.33209 -0.32604 -0.31503 -0.31457 -0.30042 -0.29683 -0.29615 -0.28055 -0.25135 -0.24334 -0.23983 -0.23264 -0.22767 -0.20823 -0.19365 -0.10081 -0.07732 -0.05605 -0.04694 -0.04538 -0.02087 -0.01235 0.03866 0.04432 0.05780 0.05990 0.07557 0.07853 0.09302 0.09715 0.10855 0.11594 0.11889 0.12119 0.12882 0.13146 0.13588 0.14655 0.14806 0.15610 0.15837 0.16485 0.17097 0.17441 0.18041 0.19605 0.20194 0.20429 0.21431 0.21722 0.21992 0.22489 0.23118 0.23660 0.24831 0.25571 0.25984 0.26418 0.27488 0.28033 0.28615 0.29767 0.29865 0.30620 0.31020 0.31758 0.32402 0.32707 0.33293 0.34189 0.34477 0.35147 0.35287 0.35995 0.36193 0.36426 0.37156 0.37585 0.37958 0.38211 0.38625 0.39136 0.39362 0.39703 0.40298 0.40765 0.41213 0.41768 0.42077 0.42339 0.43150 0.43203 0.44466 0.45240 0.45419 0.45938 0.46664 0.47164 0.49206 0.49944 0.50463 0.51762 0.52630 0.54005 0.54449 0.57064 0.57672 0.59073 0.59540 0.59999 0.60814 0.62008 0.63404 0.64206 0.65285 0.65956 0.67463 0.69464 0.70724 0.71851 0.73179 0.75000 0.76734 0.78552 0.80599 0.81844 0.84088 0.86143 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-0.10282 0.09497 0.92201 -0.10928 -0.10526 0.23760 -0.23786 0.43885 -0.53793 0.68075 -0.18905 0.27537 -0.23503 -0.34284 -0.10051 0.30030 0.29328 0.20175 -0.32890 0.22112 -0.00879 0.21944 -0.02544 0.25558 0.10090 0.19717 -0.00194 0.22192 0.10646 -0.20287 -0.37482 -0.04085 -0.07510 -0.10922 -0.18565 0.10923 0.26778 -0.09822 -0.33977 -0.51504 -0.18819 0.12349 -0.04988 -0.90464 -0.83403 0.16150 -0.03236 0.56940 0.17407 0.54995 0.23504 -0.34733 -0.35510 -0.53877 -0.57135 0.11427 -0.03406 0.17836 1.58473 -1.68971 -0.10340 0.53918 0.10434 -0.24696 0.07750 0.04796 -0.59476 -0.07204 0.27491 -0.55219 1.14217 -0.63679 -0.16833 0.31099 -0.06893 0.02789 0.07173 -0.06606 -0.00890 -0.03025 -0.03204 -0.00459 0.01705 0.00622 -0.02906 0.04964 0.00313 -0.11083 0.00396 0.02761 0.02431 -0.01544 -0.03841 0.01309 -0.00617 -0.01786 0.03226 0.00696 -0.00934 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|35 H 1S|2S|36 H 1S|2S 1.21385 0.78405 1.11701 1.32702 1.21664 0.33987 0.51262 0.43409 0.01545 0.02339 0.01812 1.13253 0.85916 0.97216 0.88574 1.23175 1.14304 0.99237 0.35477 0.30638 0.36517 1.17417 0.81410 0.71218 0.78384 0.87174 0.94469 0.89017 0.12396 0.26475 0.17444 1.17441 0.81383 0.75434 0.41584 0.87045 0.88025 0.82035 -0.16870 -0.02053 0.08096 1.17436 0.81375 0.74983 0.51062 0.89171 0.87710 0.82925 -0.09592 0.01813 0.04115 1.17446 0.81381 0.75875 0.42201 0.88269 0.87964 0.78787 -0.17189 -0.05708 0.07346 1.17434 0.81379 0.75249 0.45061 0.87728 0.88965 0.84211 -0.31117 -0.01410 0.00177 1.17438 0.81398 0.75286 0.57863 0.92390 0.88081 0.81206 0.19624 0.12783 0.15104 1.17436 0.81385 0.74775 0.51131 0.90383 0.87409 0.82338 -0.08828 -0.01090 0.14992 1.17435 0.81398 0.75082 0.55118 0.91569 0.87168 0.83418 0.14369 0.13129 0.21327 1.17436 0.81397 0.75171 0.57192 0.92123 0.86628 0.83155 0.20582 0.12116 0.19371 1.17438 0.81397 0.75266 0.56086 0.92882 0.88439 0.80418 0.19309 0.09189 0.17102 1.17440 0.81409 0.75470 0.53349 0.89597 0.89155 0.82073 0.00646 0.17694 0.18165 1.17453 0.81379 0.74153 0.74896 0.81593 0.89480 0.80580 0.02996 0.21759 0.18954 1.17440 0.81398 0.75390 0.56338 0.92289 0.88470 0.79967 0.15872 0.07900 0.16941 1.17439 0.81410 0.75304 0.53479 0.89368 0.89022 0.82656 0.01498 0.19957 0.18062 1.17438 0.81407 0.75485 0.52796 0.92245 0.87134 0.82474 0.15580 0.06399 0.10893 1.17443 0.81410 0.75833 0.53404 0.90439 0.90098 0.79253 0.00435 0.16301 0.18762 1.17467 0.81374 0.79203 0.37728 0.89843 0.86454 0.67744 0.03449 0.09170 0.17563 1.17439 0.81412 0.75274 0.54904 0.91303 0.88693 0.81227 0.06336 0.09317 0.20830 1.17420 0.81425 0.72662 0.71998 0.87047 0.94273 0.92277 0.14552 0.25094 0.21510 0.50777 0.20990 0.51522 0.26402 0.51077 0.20016 0.51810 0.24881 0.51203 0.23616 0.51635 0.22899 0.51577 0.25456 0.51789 0.24276 0.51538 0.25072 0.51265 0.23644 0.51529 0.25104 0.51537 0.25012 0.50338 0.26004 0.50621 0.25027 0.50528 0.23291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.002109 -0.243067 -0.754055 0.378806 0.190015 0.436273 0.523223 -0.411726 0.100688 -0.400130 -0.451704 -0.375252 -0.249994 -0.432427 -0.320046 -0.281952 -0.218515 -0.233800 0.100049 -0.267353 -0.782580 0.282334 0.220759 0.289072 0.233090 0.251808 0.254659 0.229672 0.239353 0.233895 0.250916 0.233676 0.234513 0.236584 0.243513 0.261813 0.00000 -1.57028578e+00 1.15227448e+00 1.57379814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9913 2.9288 0.4000 4.9667 -121.2821 -126.3908 -132.2434 1.7846 4.6915 5.1820 5.3567 0.2480 -5.6046 1.7846 4.6915 5.1820 -314.0759 27.8342 23.8249 -37.8528 20.7507 10.0398 -63.3252 0.9415 -15.2057 23.8799 -8517.7167 -1769.8370 -943.7116 150.0559 636.9901 -44.7878 19.8554 573.5422 0.6008 -1702.5441 -1638.7127 -432.4798 9.6029 248.9629 -26.3492 0 -820.5471893 6.263E-9 2.846E-5 3.982558,0.1843548,-4.1669128,1.3268153,3.488048,3.8527208 C01 [X(C19H15Br1O1)] -1.5702858 1.1522745 0.1573798 @ 0.000005313 -0.000013407 -0.000013966 -0.000022916 0.000035418 -0.000024398 -0.000030135 0.000053518 -0.000002376 0.000033138 0.000019732 -0.000013199 -0.000045722 0.000021791 0.000064435 0.000061811 -0.000072032 0.000030455 0.000105629 -0.000023861 -0.000069525 -0.000007922 0.000042344 -0.000009999 -0.000065344 0.000003461 -0.000033131 -0.000007694 -0.000028784 -0.000028977 -0.000019457 0.000020775 0.000022485 0.000008430 0.000003444 -0.000014099 -0.000026240 -0.000026389 0.000004878 -0.000082888 -0.000022957 0.000021745 0.000036704 -0.000008390 0.000011680 0.000035168 0.000010930 -0.000014081 0.000017484 0.000022742 0.000007017 0.000006626 -0.000011441 0.000002998 -0.000009468 -0.000000035 0.000100295 -0.000014049 0.000018739 -0.000005626 0.000064909 -0.000012786 -0.000050588 0.000007770 -0.000012533 -0.000001756 -0.000021857 -0.000006284 0.000003136 -0.000007482 -0.000023658 0.000008628 -0.000003730 0.000010667 -0.000012141 -0.000002880 -0.000012483 -0.000005624 0.000010850 -0.000000307 -0.000005093 0.000007988 0.000002544 -0.000002375 -0.000001197 -0.000001902 0.000007316 -0.000014487 -0.000003849 -0.000003471 -0.000001248 -0.000014201 -0.000015188 0.000000248 0.000003118 0.000000449 0.000005603 0.000000289 -0.000001513 -0.000016146 0.000018943 0.000021270 -0.000005715 0.000000622 0.000013495 -0.000001094 0.000006223 0.000006842 324.10669999999976 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000299017 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.10669999999976 0 1 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22114.inp" -scrdir="/scratch/" chk=000299017-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 000299017 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000059 0.040241 0.013431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.523365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.6124981956 241 559 241 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.876134 0.000000 6.894277 2.950103 0.000000 5.474244 3.639713 1.533724 0.000000 4.321403 5.082378 2.615594 1.448147 0.000000 7.656039 3.014464 1.535859 2.557145 3.546396 0.000000 2.971398 6.001890 3.935815 2.504712 1.461597 4.778597 0.000000 5.582025 3.329363 2.516531 1.402093 2.462062 3.262423 2.843357 0.000000 8.841272 2.434036 2.627211 3.653827 4.838896 1.436075 5.965143 3.937220 0.000000 4.785460 5.907528 3.051714 2.531971 1.437113 3.886462 2.491046 3.794507 5.306187 0.000000 3.252993 5.775691 4.394585 2.862713 2.497928 5.164076 1.431115 2.448777 6.105395 3.797540 0.000000 7.472785 4.404744 2.529800 3.180807 3.665205 1.419857 4.836422 4.065334 2.448907 3.682351 5.441913 0.000000 4.641842 4.594734 3.847000 2.463947 2.855494 4.547354 2.452051 1.424580 5.236475 4.291723 1.394765 5.123014 0.000000 1.975239 7.388256 5.094713 3.801171 2.479255 5.901206 1.438383 4.280781 7.181485 2.811276 2.522652 5.714600 3.786285 0.000000 9.705502 3.645896 3.910211 4.846316 5.887200 2.467960 6.956819 5.112412 1.426706 6.249099 7.106162 2.798189 6.291564 8.091289 0.000000 4.233696 7.286139 4.445894 3.806341 2.470920 5.204863 2.865217 4.932592 6.634929 1.394229 4.296159 4.792161 5.132573 2.429059 7.485242 0.000000 2.885119 7.952810 5.321905 4.321126 2.873214 6.099621 2.486972 5.142844 7.485748 2.451775 3.803218 5.721583 4.938908 1.392176 8.340232 1.428126 0.000000 8.468777 5.166363 3.850831 4.496705 4.967026 2.476047 6.010240 5.199093 2.846028 4.954479 6.531096 1.409415 6.180906 6.818977 2.431474 5.923400 6.804541 0.000000 9.436226 1.269190 3.128489 4.099736 5.479787 2.589331 6.524450 4.039305 1.505916 6.126674 6.443010 3.859427 5.350163 7.856059 2.508617 7.509945 8.296420 4.349132 0.000000 9.547829 4.862686 4.399126 5.197772 5.952843 2.866378 6.986278 5.651346 2.474859 6.120237 7.298434 2.441970 6.708513 7.945216 1.406043 7.198790 8.058931 1.413756 3.821209 0.000000 10.954192 2.414486 4.581905 5.627028 7.001296 3.921724 8.052064 5.515059 2.611453 7.586355 7.926699 5.038214 6.777681 9.383987 2.953356 8.968135 9.802503 5.224349 1.529722 4.347979 0.000000 7.540826 2.194497 1.099027 2.146293 3.394596 2.170662 4.588997 2.669480 2.724783 3.944336 4.830721 3.435716 4.058873 5.825697 4.136061 5.322540 6.147294 4.635603 2.658324 4.919629 4.041210 0.000000 7.028091 3.846924 1.103987 2.183687 2.740489 2.150367 4.183798 3.414870 3.335745 2.639071 4.931418 2.744547 4.628325 5.116273 4.494410 3.972207 5.062064 4.087716 3.931270 4.809876 5.263447 1.774115 0.000000 6.637627 2.408753 2.671500 2.151233 3.448753 3.212765 3.938237 1.094953 3.486041 4.677758 3.438116 4.276440 2.190741 5.375565 4.689246 5.904733 6.210582 5.289009 3.249689 5.467712 4.639588 2.463825 3.706406 0.000000 5.878495 5.641386 2.694738 2.774948 2.195748 3.451532 3.486838 4.165903 4.858560 1.093963 4.687282 3.252661 4.948802 3.904906 5.777460 2.146309 3.434641 4.527943 5.721032 5.660834 7.095850 3.585535 1.962325 4.867257 0.000000 2.740534 6.735099 5.488077 3.956447 3.486170 6.218816 2.182818 3.443884 7.122228 4.670831 1.093739 6.432321 2.166326 2.758539 8.069481 4.930698 4.146725 7.451707 7.433962 8.221404 8.890956 5.900956 6.010035 4.346260 5.635410 0.000000 6.720995 5.111777 2.689262 3.034708 3.073199 2.170196 4.234947 4.136252 3.440509 2.807612 5.078419 1.095499 5.037846 4.913114 3.893655 3.783970 4.757219 2.166113 4.751402 3.430181 6.017888 3.749132 2.622679 4.602934 2.438644 6.036660 0.000000 5.208668 4.843617 4.699268 3.446224 3.950722 5.292481 3.445633 2.182856 5.756938 5.387027 2.161087 5.951256 1.095350 4.679185 6.756745 6.203122 5.916163 6.902763 5.677521 7.272483 6.989430 4.751040 5.566633 2.514974 6.027378 2.497642 5.981680 0.000000 10.652718 3.901200 4.803022 5.745930 6.874221 3.459146 7.903773 5.847981 2.183299 7.301517 7.934780 3.892699 7.007279 9.087824 1.094534 8.558390 9.393850 3.418794 2.688789 2.158315 2.551110 4.847510 5.427645 5.267342 6.825603 8.871077 4.988147 7.345835 0.000000 5.064105 8.007462 5.084713 4.694629 3.463618 5.763127 3.960111 5.911788 7.196244 2.165294 5.391078 5.224632 6.203660 3.415157 7.970051 1.094993 2.180314 6.262819 8.138124 7.586050 9.538297 5.964131 4.423303 6.833867 2.474319 6.007398 4.171268 7.281403 9.053880 0.000000 2.959817 9.045265 6.388714 5.414377 3.966452 7.133832 3.475474 6.209616 8.530215 3.439816 4.686570 6.662635 5.911138 2.165488 9.335388 2.193677 1.093253 7.670519 9.376403 8.971067 10.877280 7.218341 6.068324 7.285279 4.331012 4.847317 5.653112 6.838312 10.399600 2.510951 0.000000 8.560560 6.242734 4.704158 5.202776 5.415578 3.461481 6.361025 5.971704 3.941601 5.228770 6.989138 2.174521 6.819561 6.974731 3.428679 5.983246 6.831251 1.095660 5.444548 2.182203 6.287976 5.581940 4.807079 6.187066 4.849825 7.840102 2.490405 7.574712 4.327782 6.208577 7.587064 0.000000 10.389997 5.788507 5.494014 6.259062 6.965723 3.961434 7.942125 6.662473 3.464035 7.097155 8.231338 3.438636 7.655595 8.848832 2.174493 8.103026 8.940218 2.184767 4.682297 1.095075 4.954417 5.998160 5.878922 6.455814 6.641777 9.108301 4.338980 8.166295 2.485576 8.440891 9.807086 2.523618 0.000000 11.279846 3.038042 5.266120 6.149626 7.516865 4.427479 8.460987 5.886409 3.022017 8.189902 8.220970 5.405622 7.033241 9.806799 2.980022 9.550589 10.303715 5.380477 2.180486 4.324882 1.107103 4.834198 6.042438 4.981049 7.777013 9.124513 6.441100 7.132316 2.283744 10.164857 11.374820 6.399261 4.758788 0.000000 11.502557 3.239983 4.876725 6.108578 7.400959 4.095749 8.567839 6.217699 2.827143 7.794824 8.601052 5.053514 7.544217 9.831860 2.898922 9.154202 10.109051 5.102547 2.199428 4.171222 1.103614 4.430014 5.370608 5.445833 7.171850 9.606954 6.044657 7.862233 2.449605 9.611742 11.159609 6.113210 4.684316 1.785635 0.000000 11.362303 2.508275 5.045361 6.041707 7.455905 4.675659 8.467404 5.819806 3.503532 8.096706 8.262118 5.910631 7.048999 9.831133 4.031674 9.490672 10.298152 6.235096 2.148113 5.428714 1.100817 4.298831 5.712663 4.862182 7.624770 9.203793 6.824689 7.176089 3.642473 10.083942 11.382934 7.312777 6.055015 1.784125 1.805600 0.000000 C19H15BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36BrO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5776693 0.1090672 0.1006076 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= 12090 NPrTT= 61546 LenC2= 10821 LenP2D= 34978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.09D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 235 235 235 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -820.229807215845 -820.259381130187 -0.029573914342 -820.429232727580 -0.169851597393 -819.753525194394 0.675707533186 -820.484952902142 -0.731427707748 -820.544247671995 -0.059294769852 -820.546981241668 -0.002733569673 -820.547188527141 -0.000207285473 -820.547254187564 -0.000065660423 -820.547262522243 -0.000008334679 -820.547262958507 -0.000000436264 -820.547263035893 -0.000000077386 -820.547263045133 -0.000000009240 -820.547263046786 -0.000000001653 -820.547263046878 -0.000000000092 -820.547263046877 0.000000000001 -820.547263047 16 8.074340024775e+02 -4.838828039900e+03 1.742234276180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478817. IVT= 196153 IEndB= 196153 NGot= 939524096 MDV= 514131403 LenX= 514131403 LenY= 514072881 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523491 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432293556. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.45D+02 1.17D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.45D+02 1.80D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.06D-01 7.46D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.17D-04 1.44D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.53D-08 2.13D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.11D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.48D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 535 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.006 18.774 225.261 1.432 13.103 144.171 543.960 54.987 508.182 -0.619 43.997 282.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.500S 2018-04-20T14:23:46.000+02:00 -18.76231 -10.00145 -9.96267 -9.93764 -9.93207 -9.92991 -9.92790 -9.92560 -9.92435 -9.92126 -9.92095 -9.91929 -9.91760 -9.91645 -9.91403 -9.90676 -9.90648 -9.90595 -9.90558 -9.89914 -0.95663 -0.80924 -0.79675 -0.76599 -0.74244 -0.72484 -0.71326 -0.69004 -0.67912 -0.66972 -0.65785 -0.62264 -0.57856 -0.56755 -0.56257 -0.55086 -0.51663 -0.50185 -0.46683 -0.46302 -0.45422 -0.44958 -0.43319 -0.41908 -0.40984 -0.40371 -0.40290 -0.38958 -0.38666 -0.38038 -0.37797 -0.36932 -0.36007 -0.35677 -0.35297 -0.34177 -0.34004 -0.33209 -0.32604 -0.31503 -0.31457 -0.30043 -0.29684 -0.29616 -0.28055 -0.25135 -0.24335 -0.23983 -0.23264 -0.22768 -0.20824 -0.19366 -0.10082 -0.07733 -0.05605 -0.04694 -0.04538 -0.02088 -0.01236 0.03867 0.04432 0.05781 0.05995 0.07557 0.07853 0.09300 0.09713 0.10853 0.11593 0.11888 0.12117 0.12882 0.13146 0.13587 0.14654 0.14805 0.15608 0.15837 0.16485 0.17097 0.17441 0.18040 0.19602 0.20193 0.20428 0.21428 0.21719 0.21990 0.22487 0.23115 0.23659 0.24831 0.25569 0.25982 0.26415 0.27487 0.28029 0.28603 0.29759 0.29854 0.30617 0.31017 0.31756 0.32399 0.32706 0.33293 0.34189 0.34477 0.35144 0.35284 0.35995 0.36193 0.36426 0.37153 0.37582 0.37956 0.38208 0.38624 0.39129 0.39360 0.39702 0.40294 0.40761 0.41210 0.41766 0.42074 0.42339 0.43147 0.43201 0.44461 0.45236 0.45418 0.45938 0.46661 0.47164 0.49204 0.49943 0.50458 0.51758 0.52630 0.54002 0.54449 0.57067 0.57671 0.59072 0.59538 0.60001 0.60815 0.62009 0.63404 0.64208 0.65284 0.65955 0.67465 0.69464 0.70727 0.71849 0.73177 0.75002 0.76734 0.78553 0.80598 0.81840 0.84086 0.86143 0.88591 0.90195 0.91472 0.92287 0.93528 0.95194 0.95624 0.98115 0.98484 1.00382 1.00986 1.03177 1.04696 1.05543 1.08066 1.08770 1.10357 1.11087 1.13696 1.15653 1.17310 1.18384 1.19885 1.20193 1.21760 1.24346 1.27900 1.31585 1.35887 1.37867 1.40860 1.45073 1.47294 1.49201 1.68562 7.97471 22.26186 22.34490 22.48253 22.50475 22.55845 22.56552 22.58138 22.59273 22.61356 22.61922 22.65692 22.66797 22.67458 22.68973 22.70097 22.72362 22.76452 22.77813 22.80238 41.53969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.002150 -0.243027 -0.754145 0.378591 0.189860 0.436087 0.523069 -0.411591 0.100723 -0.399925 -0.451727 -0.375070 -0.249973 -0.432222 -0.320165 -0.281896 -0.218438 -0.233808 0.099986 -0.267341 -0.782538 0.282358 0.220874 0.288999 0.233107 0.251814 0.254674 0.229654 0.239396 0.233874 0.250888 0.233696 0.234513 0.236564 0.243493 0.261795 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 Br O C C C C C C C C C C C C C C C C C C C -0.002150 -0.243027 -0.250912 0.378591 0.189860 0.436087 0.523069 -0.122592 0.100723 -0.166819 -0.199913 -0.120396 -0.020319 -0.432222 -0.080769 -0.048023 0.032450 -0.000112 0.099986 -0.032829 -0.040686 0.00000 -1.57928428e+00 1.13685199e+00 -1.76954111e-01 3.17005951e+02 1.87737622e+01 2.25261416e+02 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