Gaussian 09 GINC-KIMIK2034 CBGUSER 000251607 EM64L-G09RevD.01 8-Feb-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 288.0745999999998 0 1 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13448.inp" -scrdir="/scratch/" chk=000251607.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 000251607 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 79 16 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 15 4 6 9 5 19 20 7 21 22 8 11 8 25 26 23 24 10 13 12 14 12 27 15 16 28 17 29 18 17 30 31 32 33 1.9437 1.2038 1.5057 1.3837 1.442 1.5339 1.1102 1.1126 1.5312 1.1076 1.1059 1.5054 1.4276 1.5333 1.1078 1.1057 1.1097 1.1114 1.4207 1.4331 1.4325 1.432 1.3728 1.0917 1.4987 1.372 1.0901 1.3716 1.091 1.5204 1.4239 1.0889 1.0894 1.1061 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 5 5 19 4 4 4 7 7 21 3 3 8 5 5 5 8 8 25 6 6 6 7 7 23 3 3 10 9 9 12 6 6 12 10 10 11 9 9 16 10 10 17 2 2 12 13 13 17 14 14 16 1 1 1 15 15 32 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 6 9 9 5 19 20 19 20 20 7 21 22 21 22 22 8 11 11 8 25 26 25 26 26 7 23 24 23 24 24 10 13 13 12 14 14 12 27 27 11 15 15 16 28 28 17 29 29 12 18 18 17 30 30 16 31 31 15 32 33 32 33 33 121.2319 118.8916 119.8535 113.4778 110.3296 108.1663 109.0476 109.5425 106.0036 110.5047 109.8698 109.8895 109.9172 110.4292 106.1393 122.9978 120.0346 116.9576 110.2637 109.9437 110.5016 109.8669 110.063 106.1218 113.0694 110.0785 108.5438 109.3498 109.6902 105.8532 119.8149 121.9815 118.2026 118.6639 119.5315 121.8006 120.8846 118.628 120.4871 120.7116 120.4464 118.8407 121.2076 118.9024 119.89 120.6498 119.2631 120.0805 123.6502 122.7346 113.5452 120.2605 120.9072 118.8317 120.135 120.9033 118.9614 111.1358 107.7481 107.8848 112.6248 109.76 107.5045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 6 6 9 9 9 4 4 9 9 4 4 6 6 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 11 11 11 3 3 8 8 5 5 5 25 25 25 26 26 26 3 3 13 13 3 3 10 10 9 9 14 14 9 9 12 12 6 6 27 27 10 10 11 11 9 9 28 28 10 10 29 29 2 2 2 12 12 12 13 13 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 5 19 20 5 19 20 8 11 8 11 10 13 10 13 7 21 22 7 21 22 7 21 22 8 25 26 8 25 26 8 25 26 7 23 24 7 23 24 12 27 12 27 6 23 24 6 23 24 6 23 24 12 14 12 14 16 28 16 28 11 15 11 15 17 29 17 29 10 15 10 15 2 18 2 18 17 30 17 30 16 31 16 31 1 32 33 1 32 33 14 31 14 31 17.1449 139.8539 -104.6145 -164.6008 -41.8918 73.6398 -1.7052 179.4809 -179.943 1.2431 -178.9746 0.6477 -0.6956 178.9266 -46.6152 74.8435 -168.7288 -170.029 -48.5703 67.8575 74.3735 -164.1678 -47.74 61.3373 -59.9502 -176.7612 -60.0933 178.6192 61.8082 -176.8668 61.8457 -54.9652 16.2692 138.8928 -105.6784 -164.8828 -42.2593 73.1696 -0.0873 -179.8808 -178.9712 1.2352 -45.4402 -168.4685 75.8622 75.893 -47.1353 -162.8046 -167.6008 69.3709 -46.2984 -0.969 178.3189 179.3946 -1.3176 -178.946 1.0095 0.6821 -179.3624 2.1359 -178.2828 -177.1351 2.4463 1.0453 -178.026 -179.6899 1.2388 -1.6312 178.7808 178.1585 -1.4295 -108.3235 74.6511 71.2657 -105.7597 0.262 179.9724 -179.693 0.0173 -0.0917 -179.8637 178.9721 -0.7999 45.3161 166.3258 -73.941 -137.6275 -16.6179 103.1154 -0.5676 179.2088 179.7161 -0.5075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8760 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.99D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00482 0.00624 0.01101 0.01217 0.01292 0.01554 0.01657 0.01692 0.01705 0.01840 0.01945 0.02019 0.02049 0.02103 0.02120 0.02161 0.02264 0.02727 0.02941 0.03085 0.03948 0.04034 0.04282 0.04917 0.05289 0.05735 0.05820 0.06064 0.07232 0.07564 0.07798 0.08029 0.09391 0.09493 0.09670 0.11604 0.12155 0.15486 0.15716 0.15818 0.15997 0.16007 0.16030 0.16144 0.16739 0.18531 0.19367 0.21117 0.22006 0.22616 0.23475 0.23953 0.24388 0.24700 0.24757 0.25250 0.25595 0.28046 0.28341 0.28547 0.29642 0.31124 0.31819 0.32312 0.32428 0.32484 0.32616 0.32633 0.32796 0.32838 0.32859 0.32929 0.33042 0.33066 0.34199 0.34628 0.34848 0.34881 0.34927 0.35141 0.38022 0.38717 0.39390 0.40445 0.41047 0.42548 0.45099 0.48421 0.48613 0.49573 0.50925 0.89158 RFO step: Lambda=-2.31347237D-07. 1 2 0.00088013 0.00000068 0.00000067 0.00000050 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 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 D91 D92 D93 3.83838 2.39228 2.88465 2.66210 2.73947 2.92012 2.09236 2.09909 2.91423 2.09478 2.09004 2.88411 2.69163 2.91324 2.09456 2.08981 2.09151 2.09823 2.74643 2.71388 2.73922 2.71091 2.65360 2.07250 2.83642 2.63934 2.06684 2.64076 2.06758 2.90122 2.69445 2.06997 2.06985 2.07497 2.08032 2.10872 2.09061 2.08353 1.98939 1.91447 1.89556 1.90526 1.90714 1.84658 1.93549 1.91439 1.90832 1.90137 1.93683 1.86610 2.13791 2.08290 2.06224 1.91055 1.91117 1.93332 1.91877 1.91986 1.86985 1.97044 1.90328 1.90191 1.93062 1.90433 1.84913 2.10746 2.10952 2.06586 2.06485 2.06990 2.14678 2.14870 2.08034 2.05381 2.07473 2.20181 2.00580 2.12224 2.08370 2.07704 2.11803 2.09306 2.07093 2.11534 2.07334 2.08426 2.09205 2.09747 2.09342 2.09682 2.09171 2.09451 1.95038 1.85159 1.81244 1.99848 1.89492 1.94735 0.21816 2.36036 -1.91234 -2.95071 -0.80851 1.20198 0.02061 -3.10300 -3.09381 0.06577 3.11718 -0.05319 -0.05130 3.06152 -0.77281 1.32806 -2.91405 -2.92004 -0.81917 1.22191 1.35129 -2.83102 -0.78994 1.09353 -1.01113 -3.06962 -1.01505 -3.11971 1.10498 -3.06503 1.11349 -0.94500 0.30396 2.45738 -1.81486 -2.85541 -0.70199 1.30895 -0.00507 3.10783 -3.12946 -0.01656 -0.84466 -2.98286 1.27279 1.25536 -0.88284 -2.91037 -2.97279 1.17220 -0.85533 -0.02329 3.05848 -3.13681 -0.05505 -3.09303 0.02640 0.02046 3.13990 0.08222 -3.01276 -2.99674 0.19147 0.05253 -3.03643 3.13131 0.04235 -0.07051 3.02958 3.09936 -0.08373 -2.63742 0.65932 0.54919 -2.43726 0.01884 3.13671 -3.10068 0.01719 -0.01356 -3.13604 3.07605 -0.04643 1.20820 -2.96933 -0.78047 -2.08479 0.02086 2.20973 -0.02280 3.09965 -3.14073 -0.01828 0.00009 0.00001 0.00004 -0.00004 0.00010 -0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00009 -0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00006 0.00008 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00006 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0.00022 -0.00028 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00016 -0.00030 0.00002 0.00026 0.00023 -0.00009 0.00154 0.00147 0.00173 0.00065 0.00058 0.00084 -0.00054 -0.00052 0.00034 0.00036 0.00040 -0.00043 -0.00048 -0.00131 -0.00133 -0.00133 -0.00126 -0.00152 -0.00151 -0.00144 -0.00146 -0.00146 -0.00139 0.00006 0.00007 0.00010 0.00013 0.00015 0.00017 0.00007 0.00008 0.00011 -0.00069 -0.00068 -0.00078 -0.00070 -0.00070 -0.00079 0.00025 0.00042 0.00026 0.00044 0.00090 0.00075 0.00082 0.00084 0.00069 0.00076 0.00082 0.00067 0.00074 0.00000 -0.00065 0.00081 0.00015 0.00034 0.00013 -0.00048 -0.00068 0.00059 -0.00092 0.00127 -0.00023 0.00027 0.00053 -0.00042 -0.00016 -0.00074 0.00059 -0.00090 0.00042 0.00234 0.00182 0.00089 0.00037 0.00037 0.00006 0.00058 0.00026 -0.00038 -0.00012 -0.00063 -0.00037 -0.00181 -0.00214 -0.00189 -0.00131 -0.00163 -0.00138 0.00006 -0.00021 0.00037 0.00011 3.83889 2.39229 2.88472 2.66203 2.73968 2.92004 2.09225 2.09914 2.91416 2.09477 2.09004 2.88413 2.69168 2.91321 2.09455 2.08980 2.09153 2.09823 2.74646 2.71399 2.73917 2.71085 2.65348 2.07248 2.83640 2.63931 2.06676 2.64070 2.06758 2.90094 2.69438 2.06995 2.06985 2.07487 2.08034 2.10843 2.09089 2.08352 1.98934 1.91476 1.89555 1.90507 1.90703 1.84667 1.93537 1.91434 1.90842 1.90146 1.93678 1.86613 2.13810 2.08291 2.06205 1.91055 1.91111 1.93338 1.91879 1.91986 1.86982 1.97066 1.90336 1.90169 1.93046 1.90441 1.84911 2.10739 2.10974 2.06569 2.06483 2.06997 2.14670 2.14866 2.08030 2.05389 2.07481 2.20153 2.00606 2.12233 2.08374 2.07690 2.11806 2.09309 2.07085 2.11547 2.07356 2.08397 2.09203 2.09751 2.09340 2.09680 2.09170 2.09452 1.95022 1.85128 1.81245 1.99874 1.89515 1.94726 0.21970 2.36183 -1.91061 -2.95006 -0.80793 1.20282 0.02007 -3.10351 -3.09347 0.06613 3.11758 -0.05362 -0.05178 3.06021 -0.77415 1.32673 -2.91531 -2.92156 -0.82069 1.22046 1.34983 -2.83248 -0.79133 1.09359 -1.01106 -3.06952 -1.01492 -3.11957 1.10515 -3.06496 1.11358 -0.94489 0.30328 2.45670 -1.81564 -2.85612 -0.70269 1.30816 -0.00482 3.10825 -3.12920 -0.01612 -0.84376 -2.98211 1.27361 1.25620 -0.88215 -2.90961 -2.97197 1.17287 -0.85459 -0.02328 3.05782 -3.13600 -0.05490 -3.09269 0.02654 0.01999 3.13921 0.08280 -3.01368 -2.99546 0.19124 0.05280 -3.03590 3.13089 0.04219 -0.07125 3.03017 3.09846 -0.08331 -2.63507 0.66114 0.55008 -2.43689 0.01921 3.13677 -3.10010 0.01745 -0.01394 -3.13616 3.07542 -0.04680 1.20639 -2.97147 -0.78235 -2.08610 0.01923 2.20835 -0.02274 3.09944 -3.14035 -0.01817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.004198 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.809542e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 15 4 6 9 5 19 20 7 21 22 8 11 8 25 26 23 24 10 13 12 14 12 27 15 16 28 17 29 18 17 30 31 32 33 2.0312 1.2659 1.5265 1.4087 1.4497 1.5453 1.1072 1.1108 1.5421 1.1085 1.106 1.5262 1.4243 1.5416 1.1084 1.1059 1.1068 1.1103 1.4533 1.4361 1.4495 1.4346 1.4042 1.0967 1.501 1.3967 1.0937 1.3974 1.0941 1.5353 1.4258 1.0954 1.0953 1.098 1.1009 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 6 3 3 3 5 5 19 4 4 4 7 7 21 3 3 8 5 5 5 8 8 25 6 6 6 7 7 23 3 3 10 9 9 12 6 6 12 10 10 11 9 9 16 10 10 17 2 2 12 13 13 17 14 14 16 1 1 1 15 15 32 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 6 9 9 5 19 20 19 20 20 7 21 22 21 22 22 8 11 11 8 25 26 25 26 26 7 23 24 23 24 24 10 13 13 12 14 14 12 27 27 11 15 15 16 28 28 17 29 29 12 18 18 17 30 30 16 31 31 15 32 33 32 33 33 120.821 119.7833 119.3775 113.9836 109.6913 108.6074 109.1633 109.2709 105.8015 110.8956 109.6863 109.3387 108.9405 110.972 106.9194 122.4931 119.3414 118.1578 109.4664 109.502 110.7708 109.9376 110.0001 107.1342 112.898 109.0497 108.9715 110.6162 109.1101 105.9473 120.7485 120.8668 118.3649 118.3074 118.5968 123.0012 123.1117 119.1945 117.6744 118.8732 126.1542 114.9241 121.5952 119.387 119.0058 121.354 119.9233 118.6557 121.2003 118.7937 119.4192 119.8658 120.176 119.9442 120.1387 119.8459 120.0063 111.7483 106.088 103.845 114.5044 108.571 111.575 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 D90 D91 D92 6 6 6 9 9 9 4 4 9 9 4 4 6 6 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 11 11 11 3 3 8 8 5 5 5 25 25 25 26 26 26 3 3 13 13 3 3 10 10 9 9 14 14 9 9 12 12 6 6 27 27 10 10 11 11 9 9 28 28 10 10 29 29 2 2 2 12 12 12 13 13 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 5 19 20 5 19 20 8 11 8 11 10 13 10 13 7 21 22 7 21 22 7 21 22 8 25 26 8 25 26 8 25 26 7 23 24 7 23 24 12 27 12 27 6 23 24 6 23 24 6 23 24 12 14 12 14 16 28 16 28 11 15 11 15 17 29 17 29 10 15 10 15 2 18 2 18 17 30 17 30 16 31 16 31 1 32 33 1 32 33 14 31 14 12.4996 135.2386 -109.5688 -169.0633 -46.3243 68.8683 1.1809 -177.7886 -177.2624 3.7681 178.601 -3.0475 -2.9393 175.4122 -44.279 76.092 -166.9628 -167.3061 -46.9351 70.0102 77.4234 -162.2057 -45.2604 62.6547 -57.9335 -175.8765 -58.1583 -178.7465 63.3105 -175.6133 63.7985 -54.1445 17.4158 140.7977 -103.9838 -163.6031 -40.2212 74.9973 -0.2907 178.0654 -179.3048 -0.9487 -48.3955 -170.9056 72.9256 71.9271 -50.583 -166.7519 -170.3281 67.1619 -49.007 -1.3343 175.2378 -179.7262 -3.1541 -177.2175 1.5129 1.1724 179.9028 4.7106 -172.6185 -171.7004 10.9705 3.0097 -173.9746 179.4108 2.4266 -4.0399 173.5822 177.5805 -4.7974 -151.1129 37.7764 31.4662 -139.6446 1.0792 179.7201 -177.6559 0.985 -0.7768 -179.6819 176.2446 -2.6604 69.2248 -170.13 -44.7174 -119.4498 1.1954 126.608 -1.3063 177.5969 -179.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.0745999999998 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159102 0.000000 6.732751 5.094385 0.000000 8.186448 6.577449 1.505694 0.000000 9.080155 7.311364 2.541664 1.533864 0.000000 6.461375 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 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 1.21301 0.77182 0.96607 1.32859 1.36585 0.19428 0.50717 0.53957 0.02209 0.02541 0.02446 1.13248 0.85915 0.97976 0.84760 1.26773 0.97991 1.14761 0.35590 0.29418 0.24363 1.17432 0.81366 0.75024 0.43606 0.90879 0.92660 0.76935 -0.06825 0.00570 0.20588 1.17421 0.81416 0.71977 0.64661 0.87118 0.90380 0.91720 0.08733 0.17064 0.21129 1.17427 0.81424 0.72072 0.63388 0.89878 0.86806 0.90061 0.18200 0.06871 0.16879 1.17433 0.81375 0.75207 0.41595 0.91372 0.92546 0.76946 -0.10810 -0.18181 0.20788 1.17427 0.81425 0.72134 0.62827 0.87856 0.88585 0.90354 0.12836 0.11359 0.17630 1.17422 0.81417 0.72144 0.65196 0.87475 0.89525 0.92050 0.09259 0.17283 0.23008 1.17430 0.81369 0.74980 0.47281 0.92305 0.92392 0.77985 -0.17002 -0.07462 0.20832 1.17429 0.81371 0.75061 0.46760 0.92915 0.91385 0.78698 -0.22009 -0.04076 0.20909 1.17433 0.81386 0.74769 0.59098 0.92334 0.94696 0.76789 0.15389 0.25023 0.24572 1.17427 0.81372 0.75386 0.39322 0.91312 0.92501 0.80096 -0.03787 -0.19427 0.21216 1.17433 0.81394 0.75131 0.54577 0.95217 0.91902 0.76384 0.15666 0.06433 0.24974 1.17433 0.81392 0.75246 0.55010 0.93672 0.93535 0.76388 0.14178 0.04504 0.23482 1.17453 0.81365 0.78968 0.37065 0.90598 0.72097 0.87231 0.10984 0.15652 0.03031 1.17437 0.81406 0.75336 0.53535 0.91942 0.94886 0.75545 -0.02309 0.15556 0.23819 1.17437 0.81407 0.75369 0.53675 0.92758 0.94143 0.75671 0.08447 0.04643 0.23940 1.17438 0.81404 0.72568 0.85110 0.75680 0.95366 0.92779 0.11512 0.31030 0.18314 0.51319 0.26992 0.50948 0.26175 0.51367 0.27893 0.51527 0.27165 0.51245 0.25876 0.51063 0.26681 0.51348 0.27560 0.51542 0.27124 0.51779 0.22414 0.52045 0.23536 0.51711 0.23112 0.51907 0.24731 0.51835 0.24453 0.50595 0.18310 0.50126 0.18948 4.5083 -0.8597 2.3647 5.1629 -119.9064 -105.2203 -120.0517 6.9091 -5.0009 4.9750 -4.8470 9.8392 -4.9923 6.9091 -5.0009 4.9750 200.6028 -52.1741 -21.3780 47.2155 -42.1368 -1.5610 50.4870 -7.9410 2.9046 -16.6156 -5747.9468 -1888.4747 -349.4739 195.5522 129.1284 85.0950 28.6834 103.8350 30.6269 -1271.4198 -1030.3065 -433.2795 47.9605 11.8567 24.2442 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 0 288.0745999999998 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.420742 0.000000 6.816536 5.103330 0.000000 8.296311 6.597920 1.526489 0.000000 9.289132 7.137861 2.575967 1.545260 0.000000 6.588536 4.246484 1.408722 2.553080 2.897465 0.000000 9.120670 6.544762 2.918742 2.542817 1.542144 2.556723 0.000000 7.876995 5.126365 2.573667 3.010919 2.517807 1.526207 1.541620 0.000000 5.875786 4.891288 1.449666 2.574895 3.915135 2.467722 4.351340 3.891483 0.000000 4.429213 3.719333 2.523513 3.915622 5.089932 2.884564 5.246732 4.408705 1.453349 0.000000 5.345368 2.827775 2.445342 3.854613 4.312034 1.424348 3.852965 2.531750 2.819106 2.457387 0.000000 4.104332 2.413334 2.882202 4.408176 5.230801 2.487132 5.029176 3.851864 2.492259 1.449534 1.404227 0.000000 6.588839 6.163300 2.510018 2.946923 4.472512 3.784634 5.220568 5.080820 1.436124 2.481503 4.254310 3.797416 0.000000 3.807399 4.278931 3.816724 5.056639 6.367750 4.313884 6.618955 5.837326 2.483146 1.434552 3.788044 2.534609 2.823124 0.000000 2.965404 1.265939 4.370491 5.893821 6.627408 3.798297 6.297051 4.963885 3.915066 2.630822 2.449736 1.500971 5.107397 3.124938 0.000000 6.178577 6.492281 3.794502 4.342544 5.868622 4.938010 6.579530 6.334006 2.472831 2.859830 5.113259 4.308785 1.396677 2.446773 5.355450 0.000000 4.854804 5.673173 4.307679 5.231433 6.693340 5.150274 7.183930 6.652842 2.859235 2.469195 4.922386 3.809546 2.442763 1.397430 4.519798 1.425842 0.000000 2.031181 2.414925 5.317469 6.798052 7.644021 4.984060 7.528716 6.225786 4.589068 3.218322 3.756327 2.621780 5.537038 3.166524 1.535257 5.482555 4.433842 0.000000 8.546660 7.180863 2.166829 1.107231 2.176483 3.348541 3.486397 3.912337 2.778633 4.174369 4.526624 4.876694 2.747488 5.147692 6.336776 4.069765 5.112713 7.028923 0.000000 8.657644 7.062523 2.155480 1.110790 2.180520 3.193572 2.928849 3.628984 2.915722 4.274864 4.429102 4.894195 2.996598 5.274185 6.389259 4.312142 5.297647 7.348304 1.769077 0.000000 9.365229 7.222909 2.963459 2.184191 1.108508 3.148609 2.171807 2.727558 4.239631 5.317406 4.450082 5.373610 4.848443 6.607209 6.685991 6.209515 6.981868 7.582173 2.429124 3.081459 0.000000 10.300287 8.202429 3.504460 2.177840 1.106003 3.957176 2.195990 3.490504 4.737535 6.014020 5.380234 6.265768 5.048920 7.219002 7.688518 6.425423 7.396538 8.698053 2.571425 2.416172 1.779224 0.000000 7.880795 4.856455 3.380039 3.951999 3.484386 2.157992 2.191599 1.106781 4.558858 4.845917 2.686399 4.059558 5.816099 6.235840 4.961207 6.991794 7.168529 6.356087 4.925477 4.393427 3.780336 4.351103 0.000000 8.130001 5.345640 3.179266 3.562563 2.858465 2.159623 2.174906 1.110335 4.444672 4.886208 2.923524 4.229553 5.640105 6.313797 5.195734 6.879465 7.168631 6.326166 4.258984 4.377007 2.621050 3.826205 1.770056 0.000000 9.214617 6.697058 3.139217 2.764428 2.178994 2.910443 1.108396 2.184141 4.441506 5.341023 4.125073 5.207230 5.217065 6.635409 6.491287 6.526820 7.142672 7.800358 3.816603 2.722258 3.089214 2.555837 2.474037 3.086589 0.000000 10.028111 7.273265 3.984791 3.508344 2.193346 3.500820 1.105879 2.183060 5.428784 6.288836 4.693997 5.960536 6.289668 7.681175 7.138182 7.659792 8.273294 8.384810 4.339448 3.883065 2.541186 2.512856 2.579036 2.442132 1.781502 0.000000 5.522752 2.463937 3.434387 4.730559 4.918838 2.180708 4.193507 2.707557 3.915819 3.442188 1.096721 2.145970 5.350906 4.669429 2.577610 6.182286 5.894619 3.958063 5.456779 5.316207 4.984539 5.984694 2.501336 2.916663 4.504702 4.845575 0.000000 7.677169 7.071203 2.732293 2.551739 4.058666 4.131285 5.025581 5.201878 2.190938 3.474799 4.894661 4.678661 1.093723 3.916483 6.066005 2.151366 3.429488 6.562429 2.144016 2.445624 4.494580 4.426227 6.024404 5.762738 5.005047 6.040203 5.976110 0.000000 2.772097 3.889293 4.707397 6.040823 7.279036 4.971019 7.391276 6.462230 3.477798 2.195669 4.165535 2.783090 3.915228 1.094117 2.811990 3.429890 2.148560 2.570194 6.188742 6.271310 7.490690 8.176791 6.727704 6.902279 7.400992 8.426031 4.863975 5.007880 0.000000 7.039604 7.570726 4.673565 4.959274 6.489289 5.908123 7.330591 7.240881 3.463812 3.955186 6.180492 5.404157 2.165316 3.436158 6.428852 1.095381 2.189085 6.472478 4.539820 4.807810 6.847492 6.903839 7.937816 7.790445 7.239459 8.391609 7.257693 2.477696 4.327453 0.000000 4.873257 6.299495 5.402104 6.295053 7.772883 6.219047 8.270668 7.728345 3.954237 3.458556 5.899183 4.694254 3.433141 2.162414 5.171559 2.189704 1.095320 4.852758 6.128403 6.309773 8.057782 8.448354 8.208821 8.239059 8.198545 9.362719 6.820393 4.329502 2.467635 2.520434 0.000000 2.562703 3.342958 5.041431 6.436140 7.392172 4.972820 7.500051 6.314717 4.151624 2.881622 3.961866 2.745417 4.914157 2.652913 2.227341 4.759313 3.747898 1.098026 6.505100 7.012714 7.285700 8.408598 6.626045 6.395098 7.814374 8.400465 4.399843 5.932718 2.240612 5.694876 4.157032 0.000000 2.531350 2.627264 6.001599 7.460205 8.153668 5.508838 7.985605 6.591751 5.435532 4.148917 4.243337 3.362487 6.446242 4.224361 2.155324 6.463512 5.462708 1.100856 7.684375 8.107022 7.974360 9.235964 6.680113 6.528520 8.358263 8.749220 4.216003 7.430644 3.656637 7.447457 5.867545 1.818384 0.000000 0.6301159 0.1724883 0.1379333 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= 205 205 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8739 LenP2D= 28962. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 2.02D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 205 205 205 205 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -706.066673350044 -706.106914637164 -0.040241287120 -706.287475898811 -0.180561261647 -705.419185523921 0.868290374890 -706.268018100313 -0.848832576392 -706.370285175594 -0.102267075282 -706.371790111419 -0.001504935825 -706.372072295163 -0.000282183743 -706.372127142932 -0.000054847769 -706.372129947444 -0.000002804512 -706.372130149631 -0.000000202187 -706.372130187923 -0.000000038292 -706.372130189533 -0.000000001610 -706.372130189821 -0.000000000288 -706.372130189854 -0.000000000033 -706.372130189846 0.000000000008 -706.372130190 16 6.947046048266e+02 -4.072694754775e+03 1.453712073283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.77369464e+00 -3.38212785e-01 9.30333876e-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 35 8 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 -0.024142168 -0.004822409 -0.000396223 -0.028126648 0.034194675 -0.065337131 -0.000610190 -0.012867987 0.001384672 0.007898720 -0.007675682 0.001416612 0.005963821 -0.001937684 0.001811644 -0.005469501 0.013316935 -0.000935776 0.005838558 0.005174791 -0.001557167 0.005998021 0.008673570 -0.000785852 0.010332535 -0.003546214 0.001161467 -0.011614225 0.001222491 0.001612279 0.011143627 0.004742056 -0.001356631 -0.010693551 -0.004275603 -0.002544837 0.015868765 0.010368102 0.000471329 -0.003728168 0.017333081 -0.001090963 0.028310880 -0.028743385 0.054171139 -0.012324475 -0.012124900 -0.000318771 -0.000284584 -0.017851459 0.001035795 0.013391219 0.001990978 0.018498728 0.000450906 0.001921379 -0.001719467 0.001003979 -0.000390245 0.001395198 -0.001257575 0.001226002 0.000314910 0.000212032 -0.000796265 -0.000384808 -0.001322551 -0.000705278 0.001499654 0.000956323 0.000216643 -0.000428545 -0.000776763 -0.001733817 -0.000177555 0.000143084 0.000798337 0.000403629 -0.000978387 0.003275218 -0.000317867 0.001530055 -0.002098120 -0.000616094 -0.003502410 0.000553736 -0.000520853 0.001689581 -0.004252417 0.000401376 -0.003737610 -0.001735586 -0.000311894 -0.001083203 0.001049577 -0.004158344 -0.001080096 -0.000500518 -0.002619653 0.065337131 0.012145310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.386713936120 -706.386968347744 -0.000254411624 -706.386966865854 0.000001481890 -706.386970407168 -0.000003541314 -706.386971753188 -0.000001346020 -706.386971910507 -0.000000157319 -706.386971923171 -0.000000012664 -706.386971924226 -0.000000001055 -706.386971924369 -0.000000000143 -706.386971924404 -0.000000000035 -706.386971924414 -0.000000000010 -706.386971924 11 6.938935033693e+02 -4.043327191641e+03 1.439529482984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 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 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 -18.761210 -10.001949 -9.959731 -9.933121 -9.930527 -9.928560 -9.928262 -9.924263 -9.917677 -9.916984 -9.916360 -9.915609 -9.913702 -9.911561 -9.907325 -9.904129 -9.902261 -0.957344 -0.811825 -0.772312 -0.757876 -0.745038 -0.713774 -0.697176 -0.671039 -0.663349 -0.650871 -0.589257 -0.580255 -0.566610 -0.542801 -0.523712 -0.491320 -0.471297 -0.462792 -0.442859 -0.427915 -0.423384 -0.412031 -0.405722 -0.393127 -0.389181 -0.385842 -0.376784 -0.371099 -0.364329 -0.360007 -0.351725 -0.346990 -0.337256 -0.322034 -0.317930 -0.310747 -0.299135 -0.289324 -0.283967 -0.281296 -0.257042 -0.249929 -0.245284 -0.229686 -0.212019 -0.203634 -0.116534 -0.074453 -0.052977 -0.036583 -0.003840 0.035015 0.045843 0.051832 0.062581 0.076439 0.087549 0.097950 0.104534 0.112317 0.114918 0.120952 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1.441812 1.489754 1.658253 6.702172 22.286433 22.475509 22.517945 22.538122 22.567572 22.577111 22.607875 22.626800 22.634985 22.668696 22.673320 22.684680 22.728745 22.762504 22.777165 22.818359 41.536052 29.116909 15.955866 15.956400 15.953523 15.953726 15.952586 15.953048 15.953648 15.952497 15.954952 15.955236 15.954028 15.953524 15.956587 15.956702 15.957986 15.958040 2.609777 1.469328 1.433304 0.951626 1.363940 1.494084 1.504030 1.620134 1.580552 1.355614 1.384709 1.516579 1.494021 1.473025 1.472665 1.234366 1.264769 1.378280 1.263473 1.166630 1.148134 1.127717 1.245104 0.974358 1.400539 1.255412 1.394146 1.292807 1.065338 1.774841 1.344185 1.401992 1.049002 1.387188 1.421035 1.421358 1.161483 1.213478 1.421149 1.445048 1.166160 0.845204 0.790249 1.207130 2.052889 1.514642 1.650215 1.409381 1.439188 1.481907 1.564876 1.567632 0.367308 0.402799 0.411191 1.071257 1.173013 1.071076 1.172680 1.254146 1.463419 1.227097 1.494974 1.251217 1.279223 1.291327 1.229444 1.053765 1.077308 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57.417511 57.415111 57.395063 57.388399 57.410351 57.410121 57.408371 57.386961 57.381491 57.398836 57.399441 57.397821 57.388524 57.385859 105.844371 6.938935033693D+02 PT3633S Thu Feb 8 22:46:21 2018 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 Br O 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 0.041694 -0.107940 0.077646 -0.516216 -0.430061 0.317288 -0.424326 -0.547807 0.198894 0.215562 -0.614878 0.245804 -0.391128 -0.348412 0.055559 -0.271526 -0.274896 -0.812002 0.216895 0.228767 0.207403 0.213080 0.228789 0.222568 0.210920 0.213335 0.258071 0.244199 0.251775 0.233617 0.237120 0.310942 0.309265 0.00000 -9.92856 -9.92826 -9.92426 -9.91768 -9.91698 -9.91636 -9.91561 -9.91370 -9.91156 -9.90733 -9.90413 -9.90226 -0.95734 -0.81183 -0.77231 -0.75788 -0.74504 -0.71377 -0.69718 -0.67104 -0.66335 -0.65087 -0.58926 -0.58026 -0.56661 -0.54280 -0.52371 -0.49132 -0.47130 -0.46279 -0.44286 -0.42792 -0.42338 -0.41203 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-0.59098 0.02831 0.09142 0.10066 -0.79344 -0.00576 -0.11274 0.77275 0.11988 0.72428 -0.42282 0.34899 -0.42817 0.29183 0.52033 -0.26795 0.03047 -0.06435 0.18417 -0.12214 -0.00932 -0.11668 -0.14496 0.04103 0.69268 -0.28954 0.09598 -0.38048 0.12192 0.28934 -0.29516 -0.02428 -0.90807 -0.39485 -0.12259 0.08561 -0.10005 -0.21636 0.28252 0.30305 -0.12464 0.31346 -0.16006 -0.10287 0.08746 0.23680 -0.23680 -0.15118 -0.10875 -0.05603 0.08669 -0.00268 -1.29816 -1.19259 0.47235 0.55710 0.01348 0.00167 0.33653 0.03824 0.38464 -0.13989 0.32429 -0.81632 -0.61434 1.62611 0.54453 -1.86277 -0.13318 -0.47356 0.35204 -0.66948 -0.52613 -0.47643 -0.58334 0.08753 0.72172 0.15101 0.01673 0.01963 0.08603 -0.14929 0.07902 -0.21647 -0.04708 -0.00853 -0.10598 -0.07399 0.04772 -0.09096 0.00660 0.02224 -0.01577 0.00844 -0.00506 -0.00050 0.02221 0.01268 0.01261 -0.00571 -0.00609 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 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 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 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 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 1.21519 0.77044 1.04804 1.33754 1.25749 0.29867 0.52576 0.46144 0.02287 0.02975 0.02286 1.13256 0.85913 0.97727 0.87936 1.28440 1.03296 1.04142 0.41976 0.23622 0.32783 1.17440 0.81367 0.75130 0.47479 0.90355 0.91991 0.74590 -0.07018 0.01577 0.20826 1.17424 0.81417 0.72002 0.65575 0.86007 0.90107 0.92038 0.08675 0.17436 0.20705 1.17428 0.81424 0.72058 0.63925 0.89264 0.86694 0.89907 0.17752 0.07582 0.16637 1.17437 0.81377 0.75097 0.44508 0.91292 0.91261 0.76259 -0.11225 -0.19666 0.21485 1.17428 0.81427 0.72136 0.63408 0.87825 0.88401 0.89797 0.12946 0.11764 0.16495 1.17424 0.81418 0.72157 0.65918 0.86718 0.89125 0.92168 0.09737 0.16809 0.22524 1.17433 0.81373 0.74785 0.49764 0.91115 0.91902 0.77841 -0.18188 -0.08185 0.21665 1.17435 0.81374 0.74933 0.49371 0.91717 0.91183 0.77327 -0.21337 -0.07813 0.20393 1.17438 0.81383 0.75096 0.61717 0.92211 0.95637 0.73055 0.17291 0.23820 0.22465 1.17433 0.81378 0.74878 0.47150 0.90141 0.91369 0.79575 -0.02804 -0.22256 0.23202 1.17436 0.81397 0.75043 0.57090 0.94626 0.91442 0.75733 0.15444 0.06270 0.25512 1.17436 0.81393 0.75174 0.56159 0.93818 0.92420 0.75894 0.13375 0.04828 0.24109 1.17462 0.81376 0.78703 0.39114 0.88823 0.81596 0.75454 0.06529 0.06462 0.11561 1.17440 0.81408 0.75308 0.54565 0.91326 0.94266 0.75135 -0.02210 0.15173 0.24147 1.17441 0.81410 0.75431 0.54620 0.92521 0.93280 0.74871 0.08320 0.05553 0.24232 1.17446 0.81401 0.72629 0.88250 0.76672 0.96014 0.86958 0.12619 0.30522 0.19839 0.51263 0.26107 0.50971 0.26205 0.51339 0.27984 0.51483 0.27127 0.51288 0.25216 0.51041 0.26730 0.51290 0.27849 0.51472 0.27232 0.51128 0.21357 0.51911 0.23141 0.51410 0.23309 0.51587 0.25318 0.51560 0.24880 0.50950 0.18541 0.50417 0.18024 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 Br O 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 0.009947 -0.190886 0.062623 -0.513839 -0.426714 0.321741 -0.416262 -0.539995 0.204958 0.254169 -0.601143 0.199341 -0.399942 -0.346057 0.129195 -0.265587 -0.276772 -0.823491 0.226302 0.228247 0.206768 0.213908 0.234960 0.222294 0.208608 0.212956 0.275146 0.249482 0.252810 0.230948 0.235605 0.305085 0.315593 0.00000 1.88015871e+00 -9.78015442e-01 8.32794084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7789 -2.4859 2.1168 5.7877 -116.2915 -112.7188 -116.9737 9.7457 -5.3682 4.7875 -0.9635 2.6092 -1.6457 9.7457 -5.3682 4.7875 199.5699 -88.8541 -8.5053 66.9555 -42.9494 7.5541 36.4553 -5.2289 9.7754 -16.9889 -5964.2335 -2073.8983 -242.0765 143.5901 14.7362 133.9171 81.3415 -2.3245 65.3608 -1346.5238 -992.4887 -426.0424 70.4339 -30.4521 -3.3323 0 -706.3869719 2.819E-9 3.279E-5 -0.7163489,1.9398677,-1.2235187,7.2456651,-3.9911226,3.5593889 C01 [X(C16H15Br1O1)] 1.8801587 -0.9780154 0.8327941 @ -0.000072316 -0.000022052 -0.000043101 -0.000036062 -0.000008435 -0.000029362 -0.000010505 0.000068101 0.000021701 0.000000911 0.000027100 0.000036109 -0.000006590 -0.000019096 -0.000001330 0.000065677 -0.000061325 0.000000950 -0.000005633 -0.000000851 0.000005282 -0.000002036 -0.000021318 -0.000006657 -0.000036416 0.000015266 0.000040957 -0.000036308 -0.000013891 -0.000005712 -0.000011417 -0.000012329 -0.000012765 0.000038909 0.000008297 0.000065387 -0.000032681 -0.000056464 -0.000019024 0.000030646 -0.000007374 -0.000013695 -0.000061715 0.000004849 0.000078622 0.000005581 -0.000006703 0.000001158 0.000014169 0.000020111 0.000000939 0.000192666 0.000049585 -0.000035189 0.000034058 0.000027647 -0.000031222 0.000011505 0.000009551 -0.000027092 -0.000005279 -0.000005431 -0.000000130 0.000006331 0.000008456 0.000004456 0.000020675 0.000000850 -0.000008802 -0.000021007 0.000001581 0.000003398 0.000006305 0.000001013 0.000001277 0.000001257 -0.000001759 -0.000003876 0.000001680 -0.000009542 -0.000011787 -0.000039814 -0.000001811 -0.000020312 0.000012747 -0.000016244 -0.000020689 -0.000011483 0.000006686 -0.000002845 -0.000001103 0.000003905 -0.000000472 -0.000044312 0.000021185 0.000002174 -0.000008442 -0.000009556 0.000031651 288.0745999999998 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251607 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.0745999999998 0 1 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14135.inp" -scrdir="/scratch/" chk=000251607-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 000251607 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 79 16 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 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 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 (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| 0.000199 0.000059 0.020920 0.005498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.5172807945 211 487 211 63 63 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 33 33 33 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 0 288.0745999999998 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.420741 0.000000 6.816536 5.103330 0.000000 8.296310 6.597920 1.526488 0.000000 9.289131 7.137860 2.575965 1.545260 0.000000 6.588536 4.246483 1.408722 2.553080 2.897465 0.000000 9.120669 6.544761 2.918741 2.542816 1.542143 2.556723 0.000000 7.876994 5.126364 2.573666 3.010919 2.517807 1.526207 1.541620 0.000000 5.875785 4.891287 1.449666 2.574895 3.915134 2.467722 4.351340 3.891483 0.000000 4.429212 3.719333 2.523513 3.915621 5.089931 2.884564 5.246731 4.408705 1.453349 0.000000 5.345368 2.827775 2.445342 3.854613 4.312033 1.424348 3.852964 2.531749 2.819106 2.457387 0.000000 4.104331 2.413333 2.882203 4.408176 5.230801 2.487133 5.029176 3.851864 2.492259 1.449533 1.404228 0.000000 6.588839 6.163300 2.510019 2.946923 4.472511 3.784634 5.220567 5.080820 1.436125 2.481504 4.254311 3.797417 0.000000 3.807399 4.278930 3.816724 5.056639 6.367749 4.313883 6.618954 5.837325 2.483145 1.434552 3.788044 2.534609 2.823124 0.000000 2.965404 1.265939 4.370492 5.893821 6.627408 3.798297 6.297051 4.963885 3.915066 2.630822 2.449737 1.500971 5.107398 3.124937 0.000000 6.178577 6.492281 3.794503 4.342544 5.868622 4.938011 6.579529 6.334006 2.472832 2.859831 5.113260 4.308785 1.396677 2.446773 5.355450 0.000000 4.854804 5.673172 4.307679 5.231433 6.693340 5.150274 7.183930 6.652842 2.859235 2.469195 4.922387 3.809546 2.442763 1.397430 4.519797 1.425842 0.000000 2.031181 2.414924 5.317469 6.798052 7.644020 4.984060 7.528715 6.225785 4.589068 3.218322 3.756327 2.621779 5.537038 3.166524 1.535257 5.482555 4.433842 0.000000 8.546660 7.180863 2.166829 1.107231 2.176482 3.348541 3.486396 3.912337 2.778634 4.174370 4.526624 4.876695 2.747488 5.147692 6.336776 4.069765 5.112713 7.028923 0.000000 8.657644 7.062524 2.155481 1.110790 2.180519 3.193573 2.928848 3.628984 2.915723 4.274864 4.429102 4.894196 2.996598 5.274185 6.389259 4.312142 5.297648 7.348304 1.769077 0.000000 9.365229 7.222909 2.963458 2.184192 1.108509 3.148609 2.171807 2.727559 4.239631 5.317407 4.450083 5.373611 4.848443 6.607209 6.685992 6.209516 6.981868 7.582173 2.429124 3.081460 0.000000 10.300287 8.202429 3.504460 2.177841 1.106004 3.957176 2.195990 3.490504 4.737535 6.014021 5.380235 6.265769 5.048920 7.219002 7.688519 6.425424 7.396539 8.698053 2.571425 2.416172 1.779224 0.000000 7.880794 4.856455 3.380038 3.951999 3.484385 2.157992 2.191599 1.106781 4.558857 4.845917 2.686398 4.059558 5.816099 6.235839 4.961207 6.991793 7.168528 6.356087 4.925477 4.393427 3.780335 4.351103 0.000000 8.130000 5.345639 3.179265 3.562564 2.858465 2.159623 2.174906 1.110336 4.444671 4.886207 2.923524 4.229553 5.640105 6.313797 5.195734 6.879466 7.168631 6.326165 4.258984 4.377007 2.621051 3.826206 1.770056 0.000000 9.214616 6.697058 3.139217 2.764428 2.178995 2.910443 1.108396 2.184141 4.441506 5.341023 4.125072 5.207230 5.217065 6.635408 6.491287 6.526820 7.142672 7.800357 3.816603 2.722259 3.089215 2.555838 2.474036 3.086589 0.000000 10.028111 7.273265 3.984791 3.508345 2.193346 3.500820 1.105879 2.183060 5.428784 6.288836 4.693997 5.960537 6.289668 7.681174 7.138182 7.659792 8.273295 8.384809 4.339448 3.883065 2.541186 2.512856 2.579036 2.442133 1.781502 0.000000 5.522752 2.463937 3.434387 4.730559 4.918838 2.180708 4.193507 2.707557 3.915819 3.442188 1.096721 2.145970 5.350907 4.669429 2.577610 6.182287 5.894619 3.958063 5.456780 5.316208 4.984539 5.984694 2.501336 2.916663 4.504702 4.845576 0.000000 7.677168 7.071203 2.732293 2.551739 4.058666 4.131285 5.025580 5.201878 2.190938 3.474799 4.894661 4.678661 1.093723 3.916483 6.066004 2.151366 3.429487 6.562429 2.144016 2.445625 4.494580 4.426228 6.024404 5.762737 5.005048 6.040203 5.976110 0.000000 2.772097 3.889293 4.707397 6.040823 7.279035 4.971019 7.391276 6.462230 3.477798 2.195669 4.165535 2.783090 3.915227 1.094117 2.811991 3.429890 2.148559 2.570195 6.188743 6.271310 7.490691 8.176791 6.727704 6.902279 7.400992 8.426032 4.863975 5.007879 0.000000 7.039604 7.570726 4.673565 4.959273 6.489288 5.908123 7.330590 7.240881 3.463812 3.955186 6.180492 5.404157 2.165315 3.436158 6.428852 1.095381 2.189085 6.472478 4.539820 4.807810 6.847492 6.903839 7.937815 7.790444 7.239458 8.391609 7.257693 2.477696 4.327452 0.000000 4.873256 6.299494 5.402105 6.295053 7.772883 6.219047 8.270667 7.728345 3.954238 3.458557 5.899183 4.694254 3.433141 2.162414 5.171559 2.189705 1.095320 4.852758 6.128403 6.309774 8.057782 8.448355 8.208821 8.239059 8.198545 9.362719 6.820394 4.329502 2.467635 2.520434 0.000000 2.562703 3.342957 5.041432 6.436140 7.392171 4.972819 7.500051 6.314717 4.151624 2.881621 3.961867 2.745416 4.914158 2.652913 2.227341 4.759314 3.747898 1.098026 6.505100 7.012714 7.285700 8.408598 6.626045 6.395097 7.814374 8.400465 4.399843 5.932718 2.240613 5.694876 4.157032 0.000000 2.531349 2.627263 6.001599 7.460205 8.153668 5.508838 7.985605 6.591751 5.435532 4.148917 4.243337 3.362487 6.446243 4.224362 2.155324 6.463513 5.462708 1.100856 7.684376 8.107022 7.974360 9.235964 6.680113 6.528520 8.358263 8.749220 4.216003 7.430644 3.656638 7.447458 5.867545 1.818384 0.000000 C16H15BrO 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 0 288.0745999999998 AuxInfo=1/0/N:7,5,16,17,8,4,13,14,11,18,6,3,9,10,12,15,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33BrO1C3CCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s6;s10s11;s9;s10;s2s12;s13;s14s16;s1s15;s4;s4;s5;s5;s8;s8;s7;s7;s11;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6301159 0.1724884 0.1379333 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= 9453 NPrTT= 47686 LenC2= 8739 LenP2D= 28962. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 2.02D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 205 205 205 205 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -706.092849066564 -706.005997087941 0.086851978623 -706.192944988921 -0.186947900980 -705.734670755712 0.458274233209 -706.359158426335 -0.624487670623 -706.374597499891 -0.015439073556 -706.385803515080 -0.011206015189 -706.386840453337 -0.001036938257 -706.386968621360 -0.000128168023 -706.386980320611 -0.000011699251 -706.386981046407 -0.000000725796 -706.386981227787 -0.000000181380 -706.386981239961 -0.000000012174 -706.386981243621 -0.000000003661 -706.386981243735 -0.000000000114 -706.386981243802 -0.000000000066 -706.386981243798 0.000000000003 -706.386981244 17 6.938933992843e+02 -4.043327037415e+03 1.439529376093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049178. IVT= 155059 IEndB= 155059 NGot= 939524096 MDV= 689238877 LenX= 689238877 LenY= 689193915 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254904071. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 9.32D-15 1.00D-09 XBig12= 7.15D+02 1.68D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.32D-15 1.00D-09 XBig12= 2.13D+02 3.10D+00. 99 vectors produced by pass 2 Test12= 9.32D-15 1.00D-09 XBig12= 6.86D-01 1.01D-01. 99 vectors produced by pass 3 Test12= 9.32D-15 1.00D-09 XBig12= 2.78D-04 1.47D-03. 67 vectors produced by pass 4 Test12= 9.32D-15 1.00D-09 XBig12= 6.64D-08 2.47D-05. 10 vectors produced by pass 5 Test12= 9.32D-15 1.00D-09 XBig12= 6.58D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 9.32D-15 1.00D-09 XBig12= 2.54D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.933 6.258 226.411 -9.203 -0.647 100.342 502.947 -8.126 499.102 -31.187 4.751 172.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2665.700S Thu Feb 8 22:57:34 2018 -18.76122 -10.00195 -9.95973 -9.93312 -9.93053 -9.92856 -9.92827 -9.92427 -9.91768 -9.91698 -9.91636 -9.91561 -9.91370 -9.91156 -9.90733 -9.90413 -9.90226 -0.95735 -0.81182 -0.77231 -0.75788 -0.74504 -0.71378 -0.69718 -0.67104 -0.66335 -0.65087 -0.58926 -0.58026 -0.56661 -0.54280 -0.52371 -0.49132 -0.47130 -0.46279 -0.44286 -0.42792 -0.42338 -0.41203 -0.40572 -0.39313 -0.38918 -0.38584 -0.37679 -0.37110 -0.36433 -0.36001 -0.35173 -0.34699 -0.33726 -0.32204 -0.31793 -0.31075 -0.29913 -0.28933 -0.28397 -0.28130 -0.25704 -0.24993 -0.24528 -0.22968 -0.21202 -0.20364 -0.11654 -0.07446 -0.05298 -0.03659 -0.00384 0.03501 0.04584 0.05180 0.06257 0.07643 0.08755 0.09795 0.10453 0.11231 0.11491 0.12094 0.12536 0.13088 0.13827 0.14117 0.14525 0.14929 0.15412 0.16272 0.17408 0.17999 0.18329 0.19180 0.19501 0.19983 0.20961 0.21976 0.22179 0.22649 0.23322 0.24680 0.24757 0.25901 0.26355 0.26914 0.27446 0.27840 0.28196 0.29582 0.29759 0.30935 0.31450 0.31487 0.32659 0.33753 0.34342 0.34648 0.35016 0.35578 0.36358 0.37291 0.38229 0.38685 0.38961 0.39667 0.39913 0.40442 0.41365 0.41467 0.42073 0.43961 0.44113 0.44556 0.44885 0.46546 0.47001 0.47747 0.47993 0.49209 0.49552 0.50224 0.51156 0.52037 0.53911 0.54657 0.55672 0.56904 0.59343 0.60124 0.61332 0.62007 0.63572 0.64263 0.65562 0.68762 0.70433 0.75349 0.76866 0.78811 0.82413 0.84005 0.84979 0.87873 0.90333 0.91990 0.92939 0.95641 0.95922 0.96496 0.97298 0.97842 0.99857 1.01918 1.03545 1.06657 1.08481 1.10178 1.11385 1.11525 1.12167 1.14613 1.16166 1.17744 1.19325 1.19832 1.22639 1.24188 1.25718 1.31575 1.35339 1.39305 1.42371 1.44181 1.48975 1.65826 6.70217 22.28643 22.47551 22.51794 22.53812 22.56757 22.57711 22.60787 22.62680 22.63498 22.66869 22.67332 22.68468 22.72874 22.76250 22.77716 22.81836 41.53605 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 Br O 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 0.009968 -0.190865 0.062666 -0.513911 -0.426625 0.321620 -0.416150 -0.540148 0.205011 0.254246 -0.601145 0.199301 -0.399984 -0.346071 0.129191 -0.265571 -0.276775 -0.823520 0.226313 0.228262 0.206764 0.213881 0.234981 0.222332 0.208594 0.212932 0.275168 0.249498 0.252797 0.230946 0.235610 0.305084 0.315598 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 Br O C C C C C C C C C C C C C C C C 0.009968 -0.190865 0.062666 -0.059336 -0.005980 0.321620 0.005376 -0.082835 0.205011 0.254246 -0.325977 0.199301 -0.150486 -0.093274 0.129191 -0.034625 -0.041165 -0.202838 0.00000 -1.91700813e+00 9.65437123e-01 7.59991446e-01 2.76932810e+02 6.25806120e+00 2.26411333e+02 -9.20274777e+00 -6.47421916e-01 1.00342396e+02 -7.9942 -0.0006 -0.0005 -0.0002 5.3947 9.3044 28.2279 57.6537 69.2773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2187 57.6165 69.2559 84.5655 115.2267 133.8821 152.4651 176.8200 222.4389 232.5448 274.5715 304.3651 328.0441 370.4829 383.3347 421.4662 449.4977 469.9671 486.8271 501.8431 527.7818 569.7662 574.0483 619.7083 637.2672 656.5193 694.9540 718.0271 769.3627 777.8319 795.9103 829.6151 857.8094 873.8890 879.6371 894.9634 906.2148 928.4751 952.3364 971.5979 980.5773 986.3290 999.8898 1044.1519 1065.6139 1084.3289 1102.1936 1103.2974 1135.8279 1161.9515 1172.3487 1181.0455 1187.8883 1222.5581 1226.9157 1249.2031 1261.8898 1268.2821 1296.8686 1306.5807 1336.1216 1345.6042 1357.2444 1377.1387 1384.1645 1404.8331 1430.1012 1436.7229 1444.8445 1454.2396 1461.3990 1472.5789 1476.1711 1520.9185 1552.2778 1575.9325 1597.2483 1621.8356 2954.5495 2960.0363 2980.4750 2984.0717 3016.3616 3023.1585 3044.7532 3052.6969 3062.7882 3130.7458 3131.2655 3144.3236 3155.1799 3159.0593 3170.0054 9.2549 8.5091 3.6765 3.1320 3.6843 8.5516 3.2600 4.7393 3.8440 4.0737 3.2150 1.8658 4.9115 3.7800 4.3646 3.2923 3.9413 4.3238 3.1156 4.0119 3.8520 5.0196 3.1389 5.1508 3.5490 3.3636 3.8317 4.5082 2.2360 2.1306 3.3617 1.5488 3.1248 1.6166 2.0543 1.6839 1.7813 2.6311 1.8465 1.4393 2.8299 2.9046 1.3285 2.4349 1.8047 1.9098 1.9090 1.8030 1.1566 1.6258 1.6091 1.7427 1.1295 1.4790 1.3010 1.2964 1.9206 1.3230 2.0942 1.7112 1.4779 1.4363 1.5948 4.0994 2.6026 5.9389 2.1020 1.2579 1.5926 1.0935 1.6343 1.0925 1.0958 3.3583 9.0347 6.7461 7.0731 6.0137 1.0645 1.0645 1.0653 1.0622 1.0927 1.0949 1.0983 1.1039 1.0562 1.0902 1.0860 1.0897 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