Gaussian 09 GINC-KIMIK2032 CBGUSER 000035048 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 501.9166999999998 0 1 AuxInfo=1/0/N:23,24,18,19,20,21,14,15,16,17,9,10,13,11,12,22,1,2,3,4,5,8,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2/rA:36BrBrBrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s9;s10;s10;s14;s15;s16;s17;s1s2s3s13;s18s19;s20s21;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32248.inp" -scrdir="/scratch/" chk=000035048.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035048 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 79 79 14 14 14 14 14 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 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 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 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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 22 22 22 9 11 25 10 12 26 11 12 12 13 11 13 14 15 16 17 22 18 27 19 28 20 29 21 30 23 31 23 32 24 33 24 34 35 36 1.9926 1.9924 1.9898 1.4103 1.4083 1.0156 1.4074 1.4119 1.0157 1.3444 1.3427 1.3429 1.3428 1.3444 1.3428 1.395 1.3949 1.3965 1.3963 1.4908 1.3949 1.0871 1.3949 1.0849 1.3949 1.0872 1.3949 1.085 1.3947 1.0861 1.3949 1.0861 1.3948 1.086 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 11 12 11 4 4 14 5 5 16 4 4 6 5 5 6 7 7 8 9 9 18 9 9 19 10 10 20 10 10 21 14 14 23 15 15 23 16 16 24 17 17 24 1 1 1 2 2 3 18 18 19 20 20 21 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 11 25 25 12 26 26 12 13 13 14 15 15 16 17 17 6 8 8 6 7 7 8 22 22 18 27 27 19 28 28 20 29 29 21 30 30 23 31 31 23 32 32 24 33 33 24 34 34 2 3 13 3 13 13 19 35 35 21 36 36 132.6288 114.3311 112.5788 132.588 114.4735 112.4788 113.5104 113.3646 113.5042 120.0113 119.9989 119.9898 120.1143 120.1009 119.7849 116.8321 116.8123 126.3554 116.6937 116.6741 126.6322 126.6332 116.6799 116.6869 120.0043 120.7172 119.2785 120.0031 122.4713 117.4699 120.1119 120.638 119.2501 120.1043 122.4146 117.427 119.9998 120.0059 119.9943 119.9969 120.0276 119.9727 119.992 120.0118 119.9962 120.0011 120.0265 119.9696 109.3134 106.4196 109.4706 106.4581 109.4331 115.5647 120.0061 120.0019 119.9919 120.0058 119.998 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 25 9 9 25 25 12 12 26 26 10 10 26 26 12 12 11 11 13 13 12 12 13 13 11 11 4 4 15 15 4 4 14 14 5 5 17 17 5 5 16 16 7 7 7 8 8 8 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 14 15 14 15 6 8 6 8 16 17 16 17 6 7 6 7 4 8 5 7 5 6 8 22 4 6 7 22 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 1 2 3 1 2 3 23 31 23 31 23 32 23 32 24 33 24 33 24 34 24 34 19 35 19 35 18 35 18 35 21 36 21 36 20 36 20 36 149.9595 -30.0296 -21.5073 158.5037 -179.8528 0.043 -8.2727 171.623 -150.0485 29.9779 21.4276 -158.546 179.9597 0.0437 8.3547 -171.5612 179.9129 0.0284 -179.9302 -0.0239 179.9196 0.0133 -0.005 -179.9209 -179.9061 -0.0216 0.0087 179.9247 -179.9695 -0.0363 0.0195 179.9527 179.9764 -2.8067 -0.0126 177.2043 -179.9609 0.0722 0.0128 -179.9541 179.9721 2.7175 -0.0016 -177.2562 149.9231 -90.2937 29.8256 -30.0014 89.7818 -150.0989 -0.0157 -179.9881 -179.9499 0.0778 0.0019 179.3975 -177.3518 2.0438 -0.017 179.9757 179.9504 -0.057 -0.0054 -179.3959 177.3836 -2.0069 0.005 -179.8551 179.9773 0.1172 0.0019 179.862 -179.3941 0.4661 0.01 179.8709 -179.9827 -0.1218 0.0012 -179.8597 179.392 -0.4689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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= 13695 NPrTT= 68760 LenC2= 11491 LenP2D= 36058. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 8.41D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00894 0.01100 0.01561 0.01567 0.01574 0.01650 0.01861 0.01957 0.01970 0.02064 0.02123 0.02140 0.02145 0.02149 0.02154 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02201 0.02245 0.02435 0.02443 0.02552 0.04626 0.10259 0.12698 0.13268 0.14973 0.15083 0.15343 0.15907 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16017 0.21481 0.21994 0.22000 0.22000 0.22106 0.22603 0.23153 0.23484 0.24213 0.24766 0.24925 0.24999 0.25000 0.25013 0.25206 0.25370 0.26238 0.32292 0.34128 0.35141 0.35162 0.35213 0.35259 0.35264 0.35269 0.35273 0.35274 0.35353 0.35407 0.38639 0.42005 0.42177 0.42338 0.42410 0.43104 0.44046 0.44204 0.45038 0.45102 0.46078 0.46311 0.46370 0.46439 0.46460 0.46477 0.46488 0.48589 0.50134 0.51756 0.53022 0.55696 0.56333 0.56695 0.59704 RFO step: Lambda=-4.92918538D-08. 1 2 0.00075080 0.00000032 0.00000016 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.79461 3.84274 3.79400 2.69111 2.59721 1.93561 2.69107 2.59720 1.93563 2.59265 2.59241 2.61044 2.55760 2.61004 2.55788 2.68798 2.68326 2.68798 2.68324 2.91265 2.66216 2.07478 2.66714 2.06150 2.66215 2.07478 2.66713 2.06152 2.67301 2.07009 2.67131 2.07072 2.67301 2.07009 2.67131 2.07073 2.06918 2.06918 2.30048 2.02631 1.95639 2.30056 2.02627 1.95635 2.01438 1.99595 1.99609 2.02946 2.16429 2.08943 2.02947 2.16425 2.08946 2.00528 2.10621 2.17169 2.00541 2.10601 2.17177 2.21649 2.03343 2.03200 2.09999 2.09254 2.09066 2.08026 2.08677 2.11615 2.09997 2.09254 2.09067 2.08025 2.08676 2.11618 2.09880 2.08558 2.09880 2.11792 2.07289 2.09237 2.09880 2.08558 2.09881 2.11792 2.07291 2.09235 1.90322 1.89228 1.95289 1.90326 1.85673 1.95434 2.07997 2.10013 2.10309 2.07997 2.10013 2.10308 -3.13015 0.01488 0.01572 -3.12243 -3.13188 0.00790 0.00557 -3.13784 3.13202 -0.01276 -0.01429 3.12412 3.13162 -0.00788 -0.00541 3.13828 3.14116 0.00146 -3.14090 -0.00149 3.14099 0.00169 -0.00197 3.08320 -3.14124 -0.00164 0.00195 -3.08327 -3.13825 0.00378 0.00006 -3.14109 3.13840 -0.00364 0.00035 3.14150 3.13848 -0.00346 -0.00008 3.14117 -3.13861 0.00332 -0.00030 -3.14156 2.65247 -1.55388 0.52381 -0.53943 1.53741 -2.66809 -0.00044 -3.14149 3.14072 -0.00034 -0.00040 3.14053 -3.14154 -0.00061 0.00041 3.14153 -3.14084 0.00028 0.00035 -3.14053 -3.14158 0.00072 0.00039 -3.14115 3.14145 -0.00010 0.00002 3.14157 -3.14089 0.00065 -0.00035 3.14116 -3.14147 0.00004 -0.00003 -3.14154 3.14085 -0.00066 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 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-0.00019 0.00025 0.00042 0.00014 0.00030 0.00015 0.00017 0.00011 0.00014 -0.00018 -0.00037 -0.00014 -0.00033 0.00032 0.00052 0.00044 -0.00027 -0.00007 -0.00015 0.00002 -0.00006 0.00009 0.00001 -0.00007 -0.00003 -0.00024 -0.00019 -0.00001 0.00004 -0.00003 0.00001 0.00008 0.00000 0.00027 0.00019 0.00005 0.00007 0.00013 0.00015 -0.00003 -0.00005 -0.00007 -0.00009 -0.00006 -0.00005 -0.00011 -0.00010 0.00002 0.00002 0.00010 0.00010 3.79476 3.84243 3.79397 2.69105 2.59717 1.93560 2.69104 2.59718 1.93561 2.59268 2.59247 2.61042 2.55752 2.61003 2.55777 2.68800 2.68325 2.68801 2.68324 2.91271 2.66213 2.07476 2.66714 2.06150 2.66212 2.07477 2.66713 2.06150 2.67301 2.07008 2.67125 2.07072 2.67301 2.07007 2.67125 2.07073 2.06916 2.06916 2.30058 2.02619 1.95641 2.30072 2.02612 1.95633 2.01423 1.99597 1.99609 2.02943 2.16429 2.08946 2.02940 2.16432 2.08947 2.00528 2.10613 2.17177 2.00536 2.10599 2.17183 2.21649 2.03328 2.03212 2.09997 2.09255 2.09066 2.08021 2.08670 2.11627 2.09997 2.09255 2.09067 2.08021 2.08669 2.11629 2.09879 2.08556 2.09883 2.11795 2.07288 2.09235 2.09879 2.08557 2.09883 2.11796 2.07290 2.09233 1.90331 1.89218 1.95302 1.90322 1.85677 1.95422 2.07998 2.10017 2.10304 2.07998 2.10017 2.10304 -3.12977 0.01515 0.01581 -3.12245 -3.13219 0.00724 0.00554 -3.13821 3.13116 -0.01358 -0.01464 3.12381 3.13236 -0.00738 -0.00515 3.13829 3.14076 0.00142 -3.14096 -0.00129 3.14099 0.00143 -0.00179 3.08273 -3.14089 -0.00167 0.00190 -3.08265 -3.13847 0.00349 -0.00006 -3.14128 3.13865 -0.00323 0.00049 -3.14138 3.13863 -0.00328 0.00004 3.14131 -3.13879 0.00295 -0.00044 3.14130 2.65279 -1.55336 0.52426 -0.53971 1.53734 -2.66824 -0.00042 -3.14156 3.14080 -0.00033 -0.00047 3.14050 3.14141 -0.00081 0.00040 3.14157 -3.14087 0.00029 0.00043 -3.14053 -3.14131 0.00091 0.00045 -3.14108 3.14158 0.00006 0.00000 3.14152 -3.14096 0.00056 -0.00041 3.14111 -3.14158 -0.00006 0.00000 -3.14152 3.14095 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.003257 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.409359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 22 22 22 9 11 25 10 12 26 11 12 12 13 11 13 14 15 16 17 22 18 27 19 28 20 29 21 30 23 31 23 32 24 33 24 34 35 36 2.008 2.0335 2.0077 1.4241 1.3744 1.0243 1.4241 1.3744 1.0243 1.372 1.3718 1.3814 1.3534 1.3812 1.3536 1.4224 1.4199 1.4224 1.4199 1.5413 1.4088 1.0979 1.4114 1.0909 1.4088 1.0979 1.4114 1.0909 1.4145 1.0954 1.4136 1.0958 1.4145 1.0954 1.4136 1.0958 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 10 10 12 11 12 11 4 4 14 5 5 16 4 4 6 5 5 6 7 7 8 9 9 18 9 9 19 10 10 20 10 10 21 14 14 23 15 15 23 16 16 24 17 17 24 1 1 1 2 2 3 18 18 19 20 20 21 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 11 25 25 12 26 26 12 13 13 14 15 15 16 17 17 6 8 8 6 7 7 8 22 22 18 27 27 19 28 28 20 29 29 21 30 30 23 31 31 23 32 32 24 33 33 24 34 34 2 3 13 3 13 13 19 35 35 21 36 36 131.8079 116.0988 112.0929 131.8121 116.097 112.0905 115.4156 114.3593 114.3677 116.2793 124.0048 119.7156 116.2801 124.0027 119.717 114.8943 120.6771 124.4285 114.9013 120.6653 124.4333 126.9955 116.5068 116.4249 120.3203 119.8938 119.7859 119.1903 119.563 121.2467 120.3196 119.8937 119.7867 119.1894 119.5624 121.2482 120.2525 119.495 120.2525 121.3478 118.7681 119.884 120.2522 119.4951 120.2527 121.3481 118.7692 119.8827 109.0465 108.4197 111.8926 109.0485 106.3826 111.9756 119.1734 120.3285 120.4981 119.1737 120.3285 120.4979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 25 25 9 9 25 25 12 12 26 26 10 10 26 26 12 12 11 11 13 13 12 12 13 13 11 11 4 4 15 15 4 4 14 14 5 5 17 17 5 5 16 16 7 7 7 8 8 8 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 14 15 14 15 6 8 6 8 16 17 16 17 6 7 6 7 4 8 5 7 5 6 8 22 4 6 7 22 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 1 2 3 1 2 3 23 31 23 31 23 32 23 32 24 33 24 33 24 34 24 34 19 35 19 35 18 35 18 35 21 36 21 36 20 36 20 -179.3443 0.8526 0.9009 -178.9022 -179.4434 0.4526 0.3189 -179.785 179.4514 -0.7309 -0.8186 178.9991 179.4285 -0.4515 -0.3098 179.8102 179.9755 0.0839 -179.9605 -0.0856 179.9652 0.0971 -0.1131 176.6545 -179.9795 -0.0939 0.1117 -176.6583 -179.8086 0.2165 0.0035 -179.9714 179.8169 -0.2087 0.0201 -180.0054 179.8217 -0.1981 -0.0043 179.9758 -179.8289 0.1901 -0.0171 180.0019 151.9753 -89.0306 30.0123 -30.9072 88.0869 -152.8702 -0.0251 -179.9943 179.9498 -0.0194 -0.0227 179.9389 180.0033 -0.0351 0.0232 179.9962 -179.957 0.016 0.0202 -179.9394 -179.9992 0.0413 0.0226 -179.9746 179.9916 -0.0056 0.0014 179.9986 -179.9598 0.0374 -0.0202 179.9752 -179.993 0.0024 -0.0016 -179.997 179.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 501.9166999999998 AuxInfo=1/0/N:23,24,18,19,20,21,14,15,16,17,9,10,13,11,12,22,1,2,3,4,5,8,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2/rA:36BrBrBrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s9;s10;s10;s14;s15;s16;s17;s1s2s3s13;s18s19;s20s21;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.250636 0.000000 3.189259 3.189893 0.000000 4.947051 5.663875 6.403098 0.000000 6.302992 5.670676 5.137918 4.689902 0.000000 5.187506 5.188257 5.340450 2.345225 2.345105 0.000000 4.059101 3.548505 3.105001 4.093058 2.345016 2.399526 0.000000 2.944767 3.542903 4.136692 2.345002 4.093018 2.399544 2.399601 0.000000 4.934016 6.026736 7.019664 1.410333 6.050534 3.718646 5.153662 2.974339 0.000000 6.951566 6.034256 5.126648 6.047448 1.407401 3.715461 2.971685 5.150655 7.378702 0.000000 4.236083 4.646368 5.141206 1.408336 3.540849 1.344402 2.684723 1.344432 2.581234 4.821300 0.000000 5.023153 4.648093 4.405985 3.538156 1.411919 1.342677 1.342866 2.681100 4.821402 2.581427 2.247301 0.000000 2.858900 2.858077 2.956628 3.538084 3.538088 2.681041 1.342815 1.342800 4.311305 4.308607 2.247350 2.244256 0.000000 6.009221 7.394001 8.223431 2.429672 7.048934 4.719841 6.374677 4.270144 1.395038 8.414987 3.751696 5.920496 5.592131 0.000000 4.278872 5.294065 6.706059 2.429395 6.621658 4.413373 5.295698 2.937659 1.394891 7.849775 3.120680 5.283060 4.214918 2.416025 0.000000 8.153248 7.402805 6.208866 7.049622 2.429616 4.720232 4.269605 6.374702 8.418589 1.396459 5.923640 3.755118 5.591793 9.336901 9.020773 0.000000 6.678720 5.303878 4.446863 6.620253 2.429347 4.412202 2.936218 5.293969 7.851416 1.396337 5.284962 3.122086 4.213231 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0.000000 5.029189 6.514273 7.831069 3.776025 8.090178 5.869390 6.741766 4.320192 2.441927 9.355202 4.540970 6.802030 5.579364 2.813359 1.411391 10.506312 9.673367 2.438933 0.000000 9.427934 8.195491 7.052195 8.339484 3.722224 6.029269 5.430294 7.656939 9.734293 2.455814 7.266413 4.989902 6.783437 10.651698 10.377106 1.408751 2.837514 12.029306 11.788165 0.000000 7.823137 6.543312 5.019993 8.090086 3.775971 5.869289 4.319944 6.741521 9.355131 2.441901 6.801965 4.540961 5.578991 10.506236 9.673351 2.813357 1.411386 11.788110 11.057312 2.438939 0.000000 2.008022 2.033490 2.007697 4.855754 4.856726 4.257219 2.463619 2.462657 5.360801 5.362176 3.709984 3.710699 1.541309 6.782197 4.861599 6.783621 4.863153 7.618308 5.983454 7.619899 5.985132 0.000000 6.416472 7.782999 9.130319 4.261051 8.837038 6.537948 7.776861 5.395978 2.839484 10.175955 5.316654 7.635083 6.718645 2.448112 2.462953 11.223334 10.643837 1.414495 1.413594 12.559184 12.047675 7.283243 0.000000 9.121931 7.812264 6.408043 8.836980 4.261011 6.537875 5.395795 7.776644 10.175915 2.839461 7.635071 5.316652 6.718323 11.223288 10.643845 2.448106 2.462954 12.559153 12.047694 1.414497 1.413596 7.284932 12.946044 0.000000 6.141543 6.456168 7.182749 1.024281 4.551846 2.355758 4.575244 3.261801 2.088184 5.974755 1.999257 3.721706 4.297274 2.529617 3.393990 6.765430 6.834339 3.936086 4.530021 8.160972 8.215804 5.686504 4.760461 8.812788 0.000000 7.177449 6.467911 6.140878 4.551892 1.024289 2.355786 3.261899 4.575138 5.974822 2.088154 3.721857 1.999229 4.297201 6.765473 6.834457 2.529578 3.393950 8.161023 8.215921 3.936048 4.529974 5.687303 8.812875 4.760415 4.248729 0.000000 7.338363 8.009305 9.044986 2.620361 6.822984 4.625154 6.712264 4.928176 2.187554 8.246938 3.985008 5.980166 6.182296 1.097924 3.452797 8.980163 9.106061 2.174099 3.911281 10.384831 10.492054 7.368668 3.441117 11.082300 2.278576 6.450823 0.000000 3.184244 4.566469 5.691356 2.764306 6.265182 4.246045 4.643782 2.241356 2.175941 7.422629 2.879638 4.912177 3.419944 3.444377 1.090900 8.668146 7.598750 3.928373 2.186191 9.877557 8.959697 3.829769 3.455101 10.016512 3.770138 6.574503 4.351105 0.000000 9.037840 8.029394 7.334731 6.823006 2.620368 4.625154 4.928221 6.712152 8.246977 2.187557 5.980293 3.985013 6.182179 8.980176 9.106151 1.097925 3.452802 10.384847 10.492139 2.174106 3.911281 7.369947 11.082352 3.441119 6.450796 2.278528 8.572246 8.801275 0.000000 5.684777 4.590713 3.176260 6.265036 2.764234 4.245897 2.241001 4.643488 7.422509 2.175932 4.912031 2.879604 3.419500 8.668017 7.598701 3.444390 1.090911 9.877457 8.959671 3.928395 2.186212 3.831273 10.016461 3.455122 6.574333 3.770089 8.801128 6.827741 4.351105 0.000000 8.148915 9.219530 10.501908 4.586025 9.129982 6.845801 8.624479 6.462857 3.444807 10.543197 5.913099 8.135629 7.812439 2.168913 3.932920 11.377819 11.267906 1.095446 3.436014 12.772557 12.675126 8.694935 2.182227 13.380623 4.612397 8.858367 2.493498 5.023769 11.028009 10.823683 0.000000 4.766724 6.462122 7.808823 4.667525 8.726239 6.598264 7.139264 4.745926 3.429885 9.918129 5.233382 7.390757 5.878855 3.909122 2.163649 11.139639 10.096155 3.434005 1.095779 12.370860 11.446964 6.002679 2.177736 12.520063 5.502171 8.953338 5.007045 2.504783 11.212700 9.297503 4.345726 0.000000 10.493492 9.246277 8.142447 9.129988 4.586020 6.845783 6.462797 8.624328 10.543220 3.444802 8.135713 5.913113 7.812228 11.377831 11.267971 2.168911 3.932932 12.772573 12.675192 1.095445 3.436020 8.696529 13.380667 2.182230 8.858339 4.612366 11.028018 10.823794 2.493511 5.023791 13.461993 13.302387 0.000000 7.800995 6.492617 4.755898 8.726146 4.667483 6.598168 4.745647 7.139020 9.918056 3.429872 7.390672 5.233391 5.878460 11.139564 10.096136 3.909123 2.163660 12.370809 11.446966 3.434004 1.095782 6.004404 12.520049 2.177725 8.953225 5.502139 11.212617 9.297520 5.007049 2.504828 13.302329 11.741757 4.345721 0.000000 7.139658 8.603449 10.007859 5.355824 9.927711 7.631313 8.812278 6.410397 3.934441 11.260536 6.399368 8.715415 7.710725 3.441138 3.453499 12.316786 11.701732 2.182639 2.183636 13.649824 13.101587 8.166571 1.094962 14.020995 5.833982 9.907585 4.345874 4.359706 12.176394 11.047848 2.519303 2.515274 14.474936 13.547694 0.000000 9.999155 8.634298 7.130467 9.927648 5.355783 7.631237 6.410194 8.812052 11.260490 3.934417 8.715393 6.399365 7.710385 12.316737 11.701729 3.441131 3.453496 13.649788 13.101594 2.182639 2.183634 8.168307 14.020987 1.094961 9.907498 5.833937 12.176344 11.047884 4.345879 4.359725 14.474892 13.547692 2.519307 2.515250 15.092583 0.000000 0.1730996 0.0957878 0.0688570 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= 252 252 252 252 252 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 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= 13695 NPrTT= 68760 LenC2= 11411 LenP2D= 35722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 8.26D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -929.238354807434 -928.598167521263 0.640187286171 -929.239552383756 -0.641384862493 -928.743558564857 0.495993818899 -929.563716048160 -0.820157483302 -929.582273970684 -0.018557922524 -929.597195438747 -0.014921468063 -929.599245757742 -0.002050318995 -929.599364126815 -0.000118369073 -929.599400033132 -0.000035906317 -929.599407416719 -0.000007383587 -929.599408529227 -0.000001112508 -929.599408688418 -0.000000159190 -929.599408718838 -0.000000030421 -929.599408723045 -0.000000004206 -929.599408723398 -0.000000000353 -929.599408723545 -0.000000000147 -929.599408724 17 8.997421229809e+02 -5.662830927338e+03 2.075749841129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=649910506. IVT= 235693 IEndB= 235693 NGot= 939524096 MDV= 299237873 LenX= 299237873 LenY= 299166143 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= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.04671289e-02 1.60074822e+00 -4.45116021e-02 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 35 35 7 7 7 7 7 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 -0.009509901 -0.005698684 0.004191216 -0.002165136 -0.001115018 -0.014043773 0.009379215 0.003468749 0.004707182 0.026967500 0.010271299 0.003571254 -0.030063395 0.009856707 0.003610455 -0.000976573 0.020837533 0.000915620 0.001727091 -0.022936985 -0.000770222 -0.000980088 -0.019398733 -0.001982843 0.018266332 -0.013698512 -0.001408082 -0.015003434 -0.014624039 -0.001360791 -0.055574081 0.024258355 -0.004713789 0.059063439 0.027127817 -0.004432253 0.005317666 -0.000999030 0.004122706 -0.001417571 0.014563456 0.005563668 -0.003034464 -0.018439566 -0.012654750 0.000561761 0.014312823 0.005271925 0.002447647 -0.017739848 -0.012418996 -0.005332363 0.006319738 0.002063327 -0.001238991 -0.004535124 -0.001653751 0.005055477 0.006105470 0.001971772 0.001221747 -0.004312836 -0.001569698 -0.004966511 -0.025082092 0.008820222 -0.015460431 -0.005139822 0.001427807 0.015472935 -0.005098358 0.001424398 0.004939836 0.007750656 -0.000613685 -0.004806238 0.007678769 -0.000579985 0.003140503 0.005746567 0.002822704 0.007122098 0.000286695 0.002123599 -0.003116982 0.005727872 0.002813872 -0.007059171 0.000376448 0.002098026 -0.003797646 0.004302847 0.002437471 -0.000700526 -0.005545206 -0.002557209 0.003802424 0.004341846 0.002452372 0.000679988 -0.005532871 -0.002551948 -0.006358553 -0.001711890 0.000455142 0.006396399 -0.001725035 0.000447037 0.059063439 0.012232619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.623949350780 -929.623977333218 -0.000027982438 -929.623977339695 -0.000000006477 -929.623977412837 -0.000000073142 -929.623977466808 -0.000000053971 -929.623977469316 -0.000000002508 -929.623977469409 -0.000000000093 -929.623977469460 -0.000000000051 -929.623977469443 0.000000000017 -929.623977469 9 8.986050336717e+02 -5.615147868827e+03 2.052551166755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=649910506. IVT= 235693 IEndB= 235693 NGot= 939524096 MDV= 299237873 LenX= 299237873 LenY= 299166143 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= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.061224 -14.061185 -14.024351 -14.024253 -14.023994 -10.068258 -10.035993 -10.035962 -10.020276 -9.965609 -9.965583 -9.918277 -9.918249 -9.915664 -9.915639 -9.911207 -9.911178 -9.909255 -9.909227 -9.904566 -9.904545 -0.979040 -0.917995 -0.897081 -0.846041 -0.831871 -0.809171 -0.779433 -0.775150 -0.741119 -0.741105 -0.700875 -0.688216 -0.683490 -0.681246 -0.667748 -0.624826 -0.595492 -0.577706 -0.566715 -0.548890 -0.548179 -0.527334 -0.505232 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0.09428 -0.17112 -0.32955 0.02533 0.34628 0.26399 -0.28278 -0.15919 -0.29667 0.09459 0.05221 0.03948 -0.09947 -0.16930 -0.16728 0.29837 0.13809 0.16463 0.34955 0.30811 -0.63008 0.67618 1.02517 -0.50078 -0.14313 -0.11335 -1.86305 -0.56292 1.68981 -0.52580 -1.34925 -1.74117 0.91081 0.06981 0.13987 0.45444 0.01255 0.03141 -0.15908 -0.09504 -0.35525 0.34084 -0.12670 -0.22270 -0.06347 0.46046 -0.23685 -0.30621 -0.02948 0.15222 -0.39518 -0.71195 0.00407 0.43930 -0.71119 -0.62431 0.29139 0.20826 0.67475 0.63343 -0.04088 -0.27922 0.32472 -1.73254 -1.91301 0.55264 1.62888 -1.55694 -0.23388 1.35472 1.11334 -0.21689 -1.33335 -1.36370 -1.03381 0.52530 -0.96661 1.02426 1.08456 0.74152 -0.07070 -0.08228 0.00202 -0.04217 0.03661 0.00937 0.00788 -0.00247 -0.03562 0.10658 -0.08853 0.03427 -0.05322 0.01507 0.01913 -0.01010 -0.00594 0.03824 0.03776 -0.01721 0.02886 0.02362 -0.00573 0.00245 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.21999 0.76560 1.05072 1.28344 1.29121 0.27001 0.45241 0.45237 0.02070 0.01797 0.02093 1.22135 0.76865 1.37498 1.36919 0.87854 0.52245 0.52724 0.14276 0.02540 0.02040 0.01623 1.21996 0.76555 1.04624 1.28284 1.29635 0.26631 0.45189 0.45652 0.02058 0.01789 0.02101 1.15909 0.83116 0.82303 0.74069 0.97036 0.99795 1.16531 0.08285 0.18598 0.45247 1.15909 0.83116 0.82304 0.74066 0.97036 0.99799 1.16525 0.08276 0.18601 0.45242 1.15965 0.83042 0.87592 0.74089 0.90608 1.11748 0.93532 -0.07370 0.32222 0.32635 1.15969 0.83031 0.88371 0.73768 1.08704 0.95391 0.91131 0.18384 0.01258 0.30438 1.15968 0.83031 0.88364 0.73756 1.08710 0.95382 0.91156 0.18391 0.01172 0.30439 1.17439 0.81409 0.76525 0.31611 0.80357 0.95293 0.81341 -0.08962 -0.19860 0.20045 1.17439 0.81409 0.76525 0.31611 0.80362 0.95283 0.81348 -0.08951 -0.19839 0.20027 1.17437 0.81427 0.78122 0.23226 0.87381 0.87658 0.79730 0.06809 0.17978 0.17826 1.17437 0.81427 0.78121 0.23242 0.87384 0.87651 0.79730 0.06790 0.18035 0.17835 1.17442 0.81413 0.78074 0.25905 0.88502 0.88515 0.77231 0.17167 -0.30753 0.20018 1.17434 0.81411 0.74766 0.55232 0.91868 0.91390 0.79400 0.10540 0.16334 0.26521 1.17435 0.81403 0.75414 0.54955 0.94436 0.91946 0.76360 0.03756 0.11421 0.22973 1.17434 0.81411 0.74766 0.55232 0.91865 0.91389 0.79403 0.10529 0.16347 0.26514 1.17435 0.81403 0.75414 0.54952 0.94444 0.91933 0.76365 0.03761 0.11396 0.22976 1.17442 0.81416 0.75690 0.51601 0.91905 0.92957 0.75477 0.03416 0.06095 0.23991 1.17442 0.81410 0.75600 0.53711 0.91638 0.93874 0.74713 -0.02316 0.11426 0.24567 1.17442 0.81416 0.75690 0.51602 0.91908 0.92948 0.75484 0.03430 0.06085 0.23986 1.17442 0.81410 0.75600 0.53710 0.91637 0.93868 0.74721 -0.02329 0.11437 0.24559 1.17498 0.81366 0.71161 1.18067 0.74368 0.85437 0.74151 0.26905 0.18242 0.25475 1.17440 0.81418 0.75416 0.53084 0.93824 0.90516 0.76368 0.14687 -0.01657 0.24629 1.17440 0.81418 0.75416 0.53086 0.93823 0.90512 0.76373 0.14687 -0.01640 0.24617 0.49014 0.17813 0.49014 0.17812 0.51568 0.26072 0.50532 0.17993 0.51568 0.26072 0.50530 0.17998 0.51581 0.25551 0.51546 0.25539 0.51580 0.25549 0.51546 0.25544 0.51544 0.25357 0.51544 0.25356 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 Br Br N N N N N 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 0.154637 0.132797 0.154860 -0.408893 -0.408753 -0.140619 -0.064454 -0.063689 0.448014 0.447859 0.024052 0.023486 0.364869 -0.448965 -0.300977 -0.448912 -0.300794 -0.199912 -0.220642 -0.199912 -0.220546 -0.926695 -0.257255 -0.257323 0.331728 0.331746 0.223594 0.314757 0.223605 0.314721 0.228688 0.229152 0.228701 0.229094 0.230986 0.230995 0.00000 2.42134643e-03 1.74158165e+00 2.75355100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0062 4.4267 0.6999 4.4816 -142.5637 -156.0351 -173.9818 -0.0103 0.0186 0.6758 14.9632 1.4917 -16.4549 -0.0103 0.0186 0.6758 0.1985 370.7739 69.1215 0.0409 127.5403 36.1807 -0.1729 92.8736 40.0665 0.1551 -10788.6121 -4807.7378 -738.4566 0.5947 -1.5948 0.6326 -330.6080 -3.0092 -285.6273 -2540.3330 -2486.4951 -957.6633 -72.4683 -0.9714 1.3145 0 -929.6239775 3.64E-9 1.549E-5 11.1247422,1.1090747,-12.2338169,-0.0076706,0.0138177,0.5024247 C01 [X(C16H12Br3N5)] 0.0024213 1.7415816 0.2753551 @ -0.000002029 -0.000014072 0.000017356 0.000009606 -0.000001713 0.000038111 -0.000008502 0.000007456 0.000005116 0.000000232 -0.000046135 -0.000007219 -0.000005738 -0.000034664 -0.000006013 -0.000006875 0.000041558 -0.000006646 -0.000031593 -0.000008906 -0.000020892 0.000034647 -0.000007330 -0.000002961 0.000020705 0.000010944 0.000006741 -0.000016162 0.000010666 -0.000004463 0.000017057 0.000010148 -0.000021726 -0.000002048 -0.000013516 0.000011252 -0.000020854 0.000045231 0.000050634 -0.000012924 0.000011585 -0.000003936 -0.000002219 -0.000018287 -0.000012581 0.000010085 0.000011313 -0.000004805 0.000006174 -0.000023492 -0.000009835 0.000008420 0.000013690 -0.000007547 -0.000017886 0.000022501 -0.000001703 -0.000006858 0.000012166 -0.000004682 0.000019785 0.000022691 -0.000001964 0.000003101 -0.000027110 -0.000036880 0.000008338 -0.000017464 0.000003442 -0.000009412 -0.000017028 0.000001148 -0.000010769 0.000005584 -0.000003535 0.000010956 0.000002804 -0.000001625 -0.000001095 -0.000001684 -0.000003943 0.000006586 0.000008176 0.000017524 0.000001190 -0.000001950 -0.000006337 -0.000002741 0.000011034 0.000018830 0.000003791 -0.000002126 -0.000003317 -0.000001632 -0.000000893 0.000007406 -0.000003576 -0.000002365 -0.000004312 0.000001656 -0.000000684 0.000007522 0.000005466 -0.000004062 -0.000004401 -0.000004881 -0.000004065 -0.000003758 501.9166999999998 AuxInfo=1/0/N:23,24,18,19,20,21,14,15,16,17,9,10,13,11,12,22,1,2,3,4,5,8,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2/rA:36BrBrBrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s9;s10;s10;s14;s15;s16;s17;s1s2s3s13;s18s19;s20s21;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000035048 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H12Br3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 501.9166999999998 0 1 AuxInfo=1/0/N:23,24,18,19,20,21,14,15,16,17,9,10,13,11,12,22,1,2,3,4,5,8,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2/rA:36BrBrBrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s9;s10;s10;s14;s15;s16;s17;s1s2s3s13;s18s19;s20s21;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-459.inp" -scrdir="/scratch/" chk=000035048-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 000035048 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 79 79 14 14 14 14 14 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 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 2 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 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| 0.000124 0.000030 0.083966 0.024818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.287256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1734.3677262552 267 609 267 82 82 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 0 501.9166999999998 AuxInfo=1/0/N:23,24,18,19,20,21,14,15,16,17,9,10,13,11,12,22,1,2,3,4,5,8,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2/rA:36BrBrBrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s9;s10;s10;s14;s15;s16;s17;s1s2s3s13;s18s19;s20s21;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291244 0.000000 3.257408 3.291020 0.000000 5.170758 5.655523 6.468706 0.000000 6.463076 5.669939 5.168957 4.629703 0.000000 5.364462 5.156890 5.366968 2.314892 2.314871 0.000000 4.159110 3.547599 3.068985 4.117023 2.394525 2.435834 0.000000 3.071044 3.535656 4.163371 2.394483 4.116878 2.435701 2.422538 0.000000 5.179068 6.064948 7.132519 1.424073 6.014626 3.706028 5.201538 3.031044 0.000000 7.125613 6.086391 5.174388 6.014602 1.424054 3.705985 3.030986 5.201373 7.375771 0.000000 4.414805 4.636983 5.202642 1.374385 3.553526 1.371971 2.743586 1.381172 2.554688 4.861518 0.000000 5.198437 4.645798 4.414803 3.553444 1.374379 1.371846 1.381387 2.743442 4.861476 2.554707 2.319442 0.000000 2.952257 2.877279 2.953383 3.578620 3.578477 2.717217 1.353425 1.353573 4.373833 4.373616 2.298366 2.298314 0.000000 6.536885 7.412699 8.540933 2.417629 6.981965 4.685533 6.485143 4.427964 1.422416 8.388892 3.756378 5.966903 5.755373 0.000000 4.249737 5.523858 6.712366 2.511153 6.682194 4.481063 5.367847 2.957801 1.419920 7.943944 3.138152 5.390642 4.262050 2.458001 0.000000 8.533466 7.435459 6.531987 6.981966 2.417626 4.685513 4.427945 6.485002 8.388912 1.422419 5.966988 3.756394 5.755194 9.266884 9.099184 0.000000 6.705147 5.549264 4.242350 6.682105 2.511101 4.480963 2.957570 5.367609 7.943880 1.419908 5.390581 3.138146 4.261697 9.099108 8.282469 2.458011 0.000000 7.058824 8.168910 9.436123 3.722240 8.339499 6.029304 7.657107 5.430379 2.455822 9.734290 4.989892 7.266357 6.783673 1.408754 2.837502 10.651706 10.377054 0.000000 5.029189 6.514273 7.831069 3.776026 8.090178 5.869390 6.741766 4.320192 2.441926 9.355202 4.540970 6.802030 5.579364 2.813359 1.411391 10.506313 9.673366 2.438934 0.000000 9.427934 8.195491 7.052194 8.339484 3.722224 6.029269 5.430293 7.656939 9.734293 2.455813 7.266413 4.989902 6.783437 10.651697 10.377106 1.408750 2.837514 12.029305 11.788165 0.000000 7.823137 6.543312 5.019993 8.090086 3.775971 5.869289 4.319945 6.741521 9.355131 2.441900 6.801964 4.540961 5.578991 10.506236 9.673350 2.813356 1.411387 11.788109 11.057312 2.438938 0.000000 2.008021 2.033490 2.007697 4.855754 4.856726 4.257220 2.463619 2.462657 5.360800 5.362177 3.709984 3.710699 1.541309 6.782196 4.861599 6.783621 4.863153 7.618308 5.983454 7.619899 5.985132 0.000000 6.416472 7.782999 9.130319 4.261052 8.837039 6.537948 7.776861 5.395978 2.839484 10.175955 5.316654 7.635084 6.718645 2.448112 2.462954 11.223335 10.643837 1.414495 1.413595 12.559185 12.047675 7.283243 0.000000 9.121930 7.812263 6.408043 8.836979 4.261011 6.537874 5.395795 7.776644 10.175915 2.839460 7.635070 5.316652 6.718323 11.223287 10.643845 2.448105 2.462954 12.559152 12.047693 1.414496 1.413595 7.284932 12.946044 0.000000 6.141542 6.456169 7.182749 1.024281 4.551846 2.355758 4.575244 3.261801 2.088185 5.974755 1.999257 3.721706 4.297274 2.529617 3.393990 6.765431 6.834339 3.936086 4.530021 8.160972 8.215804 5.686504 4.760461 8.812787 0.000000 7.177449 6.467911 6.140877 4.551893 1.024289 2.355786 3.261899 4.575139 5.974822 2.088153 3.721857 1.999230 4.297201 6.765473 6.834457 2.529577 3.393950 8.161023 8.215921 3.936048 4.529973 5.687304 8.812875 4.760414 4.248729 0.000000 7.338362 8.009305 9.044985 2.620361 6.822983 4.625153 6.712264 4.928176 2.187554 8.246938 3.985008 5.980165 6.182295 1.097923 3.452796 8.980163 9.106060 2.174099 3.911281 10.384831 10.492053 7.368667 3.441117 11.082299 2.278576 6.450823 0.000000 3.184243 4.566469 5.691355 2.764306 6.265182 4.246046 4.643781 2.241356 2.175941 7.422629 2.879639 4.912177 3.419943 3.444378 1.090901 8.668146 7.598749 3.928373 2.186192 9.877557 8.959697 3.829768 3.455102 10.016512 3.770138 6.574503 4.351105 0.000000 9.037839 8.029394 7.334730 6.823005 2.620367 4.625153 4.928221 6.712151 8.246977 2.187557 5.980292 3.985013 6.182179 8.980175 9.106150 1.097926 3.452802 10.384846 10.492139 2.174106 3.911280 7.369947 11.082352 3.441119 6.450796 2.278527 8.572245 8.801274 0.000000 5.684777 4.590713 3.176259 6.265036 2.764235 4.245898 2.241001 4.643488 7.422510 2.175933 4.912032 2.879604 3.419500 8.668017 7.598701 3.444390 1.090911 9.877458 8.959671 3.928395 2.186212 3.831274 10.016462 3.455121 6.574333 3.770089 8.801128 6.827741 4.351105 0.000000 8.148914 9.219530 10.501908 4.586025 9.129982 6.845801 8.624478 6.462857 3.444807 10.543197 5.913099 8.135629 7.812438 2.168913 3.932920 11.377819 11.267905 1.095446 3.436014 12.772557 12.675126 8.694935 2.182226 13.380623 4.612397 8.858367 2.493498 5.023769 11.028008 10.823683 0.000000 4.766723 6.462122 7.808822 4.667525 8.726239 6.598263 7.139263 4.745926 3.429884 9.918129 5.233382 7.390757 5.878854 3.909122 2.163649 11.139638 10.096154 3.434004 1.095778 12.370859 11.446964 6.002679 2.177736 12.520062 5.502171 8.953338 5.007045 2.504783 11.212700 9.297503 4.345725 0.000000 10.493492 9.246278 8.142447 9.129988 4.586020 6.845783 6.462798 8.624328 10.543220 3.444802 8.135713 5.913114 7.812228 11.377831 11.267971 2.168911 3.932933 12.772573 12.675192 1.095446 3.436020 8.696529 13.380667 2.182230 8.858339 4.612365 11.028018 10.823794 2.493512 5.023791 13.461993 13.302387 0.000000 7.800995 6.492617 4.755898 8.726146 4.667483 6.598169 4.745647 7.139020 9.918057 3.429872 7.390673 5.233391 5.878461 11.139564 10.096136 3.909123 2.163660 12.370809 11.446966 3.434003 1.095782 6.004405 12.520050 2.177725 8.953225 5.502139 11.212616 9.297520 5.007049 2.504828 13.302329 11.741757 4.345721 0.000000 7.139658 8.603449 10.007858 5.355824 9.927710 7.631312 8.812278 6.410397 3.934441 11.260536 6.399368 8.715415 7.710725 3.441138 3.453499 12.316785 11.701731 2.182639 2.183636 13.649823 13.101586 8.166570 1.094961 14.020994 5.833981 9.907585 4.345874 4.359706 12.176393 11.047848 2.519303 2.515274 14.474936 13.547693 0.000000 9.999155 8.634297 7.130467 9.927647 5.355783 7.631236 6.410194 8.812052 11.260490 3.934416 8.715393 6.399364 7.710385 12.316737 11.701728 3.441130 3.453496 13.649788 13.101593 2.182638 2.183634 8.168308 14.020987 1.094961 9.907497 5.833936 12.176343 11.047883 4.345879 4.359725 14.474891 13.547691 2.519306 2.515250 15.092582 0.000000 C16H12Br3N5 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 0 501.9166999999998 AuxInfo=1/0/N:23,24,18,19,20,21,14,15,16,17,9,10,13,11,12,22,1,2,3,4,5,8,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2/rA:36BrBrBrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s8;s5s6s7;s7s8;s9;s9;s10;s10;s14;s15;s16;s17;s1s2s3s13;s18s19;s20s21;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1730996 0.0957878 0.0688570 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= 13695 NPrTT= 68760 LenC2= 11411 LenP2D= 35722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 8.26D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -929.280840627422 -928.494835616121 0.786005011301 -929.283545709809 -0.788710093688 -929.562387969897 -0.278842260087 -929.600355650505 -0.037967680608 -929.621670996317 -0.021315345812 -929.623475554513 -0.001804558196 -929.623858476550 -0.000382922037 -929.623894439658 -0.000035963109 -929.623898967233 -0.000004527575 -929.623899637515 -0.000000670282 -929.623899864545 -0.000000227030 -929.623899880613 -0.000000016068 -929.623899889458 -0.000000008844 -929.623899890156 -0.000000000698 -929.623899890185 -0.000000000029 -929.623899890222 -0.000000000037 -929.623899890 17 8.986051252207e+02 -5.615147960625e+03 2.052551209259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=649910938. IVT= 236125 IEndB= 236125 NGot= 939524096 MDV= 299237441 LenX= 299237441 LenY= 299165711 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= 35778 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= 939523465 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=649685838. 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= 35778 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= 1.52D-14 1.00D-09 XBig12= 1.29D+03 2.18D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.91D+02 3.00D+00. 108 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.46D+00 1.55D-01. 108 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.78D-03 5.78D-03. 97 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 6.01D-07 7.34D-05. 25 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.29D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 5.68D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.65D-15 Solved reduced A of dimension 558 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.788 0.013 266.281 0.012 4.106 141.478 858.111 0.047 518.984 0.032 13.616 251.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3779.600S Mon May 8 13:52:06 2017 -14.06122 -14.06118 -14.02435 -14.02426 -14.02399 -10.06824 -10.03599 -10.03596 -10.02028 -9.96561 -9.96559 -9.91828 -9.91825 -9.91567 -9.91564 -9.91121 -9.91118 -9.90926 -9.90923 -9.90457 -9.90455 -0.97904 -0.91800 -0.89708 -0.84604 -0.83187 -0.80916 -0.77944 -0.77515 -0.74111 -0.74109 -0.70088 -0.68822 -0.68349 -0.68125 -0.66775 -0.62483 -0.59549 -0.57771 -0.56672 -0.54889 -0.54818 -0.52734 -0.50523 -0.48608 -0.48073 -0.47199 -0.44698 -0.44635 -0.43975 -0.42614 -0.40773 -0.40138 -0.40050 -0.39337 -0.39248 -0.38897 -0.38816 -0.38189 -0.38089 -0.35364 -0.34339 -0.32754 -0.32708 -0.32238 -0.32041 -0.31125 -0.30525 -0.28209 -0.28126 -0.27611 -0.27289 -0.26781 -0.25866 -0.25467 -0.24444 -0.23868 -0.23322 -0.23307 -0.22623 -0.20651 -0.19884 -0.12010 -0.11391 -0.07899 -0.06969 -0.04918 -0.04426 -0.04415 -0.02388 -0.01569 0.02734 0.03027 0.03935 0.05103 0.05508 0.05574 0.06268 0.06707 0.06933 0.07506 0.08305 0.08542 0.09271 0.09900 0.09930 0.10449 0.11622 0.12568 0.12707 0.13257 0.13348 0.13634 0.15657 0.16127 0.16624 0.17132 0.17697 0.18821 0.19131 0.20764 0.21796 0.22621 0.22873 0.23251 0.24350 0.24744 0.25774 0.26399 0.26805 0.26964 0.27372 0.27751 0.28284 0.28661 0.28859 0.30480 0.30546 0.31114 0.32221 0.32803 0.32817 0.33290 0.33872 0.34256 0.35203 0.35610 0.36032 0.36104 0.36266 0.36899 0.37113 0.38095 0.38322 0.38373 0.38793 0.38969 0.39351 0.39567 0.39947 0.40431 0.40738 0.41307 0.41338 0.42568 0.42780 0.42994 0.43373 0.43944 0.44401 0.44975 0.46147 0.47031 0.47285 0.47816 0.47945 0.48548 0.49336 0.51391 0.51467 0.52270 0.52354 0.54144 0.55337 0.55813 0.58049 0.58197 0.58499 0.59211 0.59639 0.60391 0.61265 0.62116 0.62753 0.63337 0.64029 0.65465 0.66251 0.66362 0.70056 0.70685 0.72014 0.72622 0.76073 0.78837 0.79695 0.80848 0.84030 0.85707 0.86591 0.88146 0.90155 0.90628 0.91552 0.92888 0.94533 0.94838 0.96825 0.98963 1.00283 1.00674 1.01933 1.02843 1.05387 1.07164 1.11418 1.11999 1.13760 1.15308 1.18501 1.19344 1.23295 1.27643 1.28848 1.29126 1.37562 1.39557 1.43188 1.43384 1.46567 1.46951 1.50467 1.52283 6.60415 6.95268 7.12310 22.27747 22.31021 22.39869 22.42872 22.43514 22.51951 22.54520 22.54591 22.55922 22.56066 22.63247 22.63471 22.67055 22.67270 22.76926 22.76999 31.45227 31.47737 31.49645 31.54358 31.54987 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 Br Br N N N N N 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 0.154608 0.132756 0.154835 -0.408867 -0.408727 -0.140645 -0.064609 -0.063838 0.447983 0.447826 0.024200 0.023631 0.364871 -0.449028 -0.300928 -0.448978 -0.300741 -0.199905 -0.220665 -0.199903 -0.220569 -0.926662 -0.257249 -0.257316 0.331733 0.331751 0.223626 0.314782 0.223639 0.314746 0.228681 0.229171 0.228693 0.229113 0.230989 0.230997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br Br N N N N N C C C C C C C C C C C C C C C C 0.154608 0.132756 0.154835 -0.077134 -0.076976 -0.140645 -0.064609 -0.063838 0.447983 0.447826 0.024200 0.023631 0.364871 -0.225402 0.013854 -0.225339 0.014005 0.028776 0.008506 0.028790 0.008544 -0.926662 -0.026260 -0.026319 0.00000 -2.10404445e-03 1.76299114e+00 -3.83925514e-02 4.91787694e+02 1.30060579e-02 2.66281011e+02 1.20495086e-02 4.10607991e+00 1.41477596e+02 -5.6805 -4.3157 0.0002 0.0004 0.0004 3.5084 5.7232 27.0422 39.1241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9859 27.0420 39.0682 40.7735 51.9739 53.5468 69.7175 71.6674 105.1808 145.9745 155.3304 156.4218 168.9053 174.0107 195.6953 209.8716 225.8038 232.7901 255.2732 277.8167 302.9159 364.0546 400.6139 409.4539 409.4830 508.5150 509.3726 549.8314 575.0185 594.0685 613.1176 616.0755 635.0357 651.3689 678.9993 690.2816 697.1452 700.1981 714.4950 729.8223 737.1055 743.1463 770.2747 770.3585 808.7042 834.5738 845.6659 845.9799 847.9583 901.4379 922.1706 922.4887 975.8877 975.9281 984.6236 985.7871 1002.3616 1007.5947 1007.6644 1023.1230 1028.4548 1031.1087 1088.3444 1093.9823 1172.4372 1172.9784 1190.1267 1190.3728 1211.1804 1219.0445 1247.3907 1287.6738 1323.7910 1326.4712 1354.3519 1380.5452 1394.8643 1424.1803 1429.5358 1446.7709 1469.7546 1483.7589 1492.0846 1511.4285 1537.3268 1576.6529 1601.2046 1609.6364 1614.6834 1614.8285 3112.7243 3112.7605 3134.0171 3134.0474 3146.1590 3146.2007 3166.8213 3166.9121 3193.3853 3193.5408 3518.5660 3519.5797 27.6266 6.3080 4.4443 3.7026 10.6784 6.6876 11.4633 6.0736 24.0847 25.2703 10.2503 16.9027 6.6764 9.1939 7.7552 6.5744 14.9792 19.3574 4.1204 4.8159 6.5000 9.0458 8.7267 2.9405 2.9399 2.9602 2.8832 10.2598 7.4121 6.8129 6.4622 6.5973 11.4011 1.9296 10.2641 1.4519 1.9499 2.0425 8.0139 4.2670 2.4238 8.1142 1.6663 1.7073 9.1165 6.0504 1.2738 1.2732 5.3757 13.5288 1.4146 1.4169 1.3471 1.3468 6.1120 6.1987 6.0004 1.3082 1.3076 6.1668 2.3184 2.1066 1.5842 1.6422 1.0666 1.0532 1.1261 1.1257 2.9451 3.2586 2.9541 5.5840 1.4197 1.8054 2.6223 5.6317 7.5148 3.3828 2.6462 2.4713 3.2778 2.4702 3.0775 2.8200 2.7635 5.4245 4.8505 3.9461 6.1007 6.0466 1.0885 1.0885 1.0869 1.0869 1.0935 1.0935 1.0999 1.0998 1.0951 1.0951 1.0750 1.0750 0.0004 0.0027 0.0040 0.0036 0.0170 0.0113 0.0328 0.0184 0.1570 0.3173 0.1457 0.2437 0.1122 0.1640 0.1750 0.1706 0.4500 0.6181 0.1582 0.2190 0.3514 0.7064 0.8252 0.2905 0.2904 0.4510 0.4408 1.8275 1.4440 1.4166 1.4313 1.4753 2.7089 0.4823 2.7881 0.4076 0.5583 0.5900 2.4104 1.3391 0.7759 2.6403 0.5825 0.5970 3.5128 2.4829 0.5367 0.5369 2.2774 6.4771 0.7088 0.7104 0.7559 0.7557 3.4912 3.5491 3.5521 0.7825 0.7822 3.8033 1.4448 1.3196 1.1056 1.1580 0.8638 0.8538 0.9398 0.9398 2.5455 2.8531 2.7082 5.4552 1.4659 1.8716 2.8340 6.3239 8.6146 4.0425 3.1861 3.0477 4.1718 3.2041 4.0367 3.7955 3.8481 7.9448 7.3271 6.0239 9.3715 9.2900 6.2141 6.2142 6.2899 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