Gaussian 09 GINC-KIMIK2124 CBGUSER 000028375 EM64L-G09RevD.01 3-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 292.0665999999998 0 1 AuxInfo=1/0/N:13,16,17,7,5,6,14,15,8,10,11,18,12,9,1,3,4,2/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:39BrO1NNCCCCC3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s9;s2s4s8;s7;s10;s11;s10;s11;s1s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24387.inp" -scrdir="/scratch/" chk=000028375.chk nprocshared=8 mem=31GB #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 000028375 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 79 16 14 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 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 R39 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 17 18 12 6 8 25 9 12 28 6 7 19 20 21 22 13 23 24 12 26 27 10 11 14 16 15 17 29 30 31 18 32 18 33 34 35 36 37 38 39 1.8901 1.2269 1.4579 1.4775 1.0201 1.4153 1.3934 1.0177 1.5277 1.5292 1.0976 1.0974 1.0965 1.0967 1.5204 1.0963 1.0963 1.5189 1.0959 1.0958 1.3867 1.387 1.3948 1.4944 1.3949 1.4945 1.0944 1.0947 1.0947 1.395 1.0877 1.3949 1.0876 1.0951 1.0949 1.0955 1.0949 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 6 6 8 9 9 12 6 6 6 7 7 19 3 3 3 5 5 21 5 5 5 13 13 23 3 3 3 12 12 26 4 4 10 9 9 14 9 9 15 2 2 4 7 7 7 29 29 30 10 10 18 11 11 18 10 10 10 34 34 35 11 11 11 37 37 38 1 1 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 8 25 25 12 28 28 7 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 12 26 27 26 27 27 10 11 11 14 16 16 15 17 17 4 8 8 29 30 31 30 31 31 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 111.979 109.4402 108.9999 127.5989 114.3247 118.0279 111.1929 109.9437 109.6933 109.2934 109.5432 107.0825 110.3285 109.8301 110.0478 109.3324 109.3902 107.8684 111.514 109.8683 109.8623 109.0537 109.2106 107.229 109.4373 110.1682 110.4472 108.431 108.8422 109.4744 119.429 119.4161 121.1549 119.4233 121.8076 118.7691 119.4259 121.805 118.769 127.156 122.6109 110.2324 110.2663 111.0102 110.9946 108.0775 108.0809 108.3048 120.0032 120.0678 119.9291 119.9955 120.0696 119.9349 110.6161 110.3861 111.8925 109.2955 107.0537 107.4734 110.3794 110.6162 111.8894 109.3022 107.4824 107.0483 119.9973 120.0054 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 25 6 6 6 25 25 25 12 12 28 28 9 9 28 28 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 3 3 26 26 27 27 4 4 11 11 4 4 10 10 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 10 10 32 32 11 11 33 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 21 22 5 21 22 12 26 27 12 26 27 10 11 10 11 2 8 2 8 3 21 22 3 21 22 3 21 22 13 23 24 13 23 24 13 23 24 29 30 31 29 30 31 29 30 31 2 4 2 4 2 4 14 16 14 16 15 17 15 17 18 32 18 32 34 35 36 34 35 36 18 33 18 33 37 38 39 37 38 39 1 15 1 15 1 14 1 14 -178.5966 60.8134 -57.7941 -57.6154 -178.2053 63.1872 -178.705 -59.5755 61.4879 60.0593 179.1889 -59.7477 -89.999 90.0397 87.3956 -92.5658 -0.3117 179.9938 -177.622 2.6834 179.1273 -59.985 57.9324 57.9512 178.8388 -63.2437 -59.5506 61.337 179.2545 178.5482 57.5132 -60.2231 -59.8954 179.0696 61.3333 57.1383 -63.8966 178.367 179.9391 -60.3151 60.1991 -58.5519 61.1939 -178.292 58.3318 178.0776 -61.4082 0.0085 179.7195 -120.1892 59.5218 120.7962 -59.4928 -179.9728 0.0196 -0.0121 179.9803 179.9819 -0.0146 0.0212 -179.9753 -0.0049 -179.9536 -179.9976 0.0537 -55.5925 65.5014 -174.8581 124.4 -114.5061 5.1343 -0.0133 179.9447 179.9833 -0.0587 -65.6917 55.4062 174.663 114.3117 -124.5904 -5.3336 -179.9951 0.0125 -0.0463 179.9613 -179.9957 -0.0034 0.0462 -179.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 11175 NPrTT= 55372 LenC2= 9408 LenP2D= 29551. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 4.56D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00369 0.00383 0.00411 0.00494 0.00543 0.00698 0.00830 0.01025 0.01624 0.01667 0.01754 0.01952 0.02000 0.02113 0.02155 0.02156 0.02162 0.02183 0.02219 0.03169 0.03517 0.03576 0.04312 0.04453 0.04837 0.04875 0.05298 0.05551 0.05567 0.05618 0.06441 0.07131 0.07207 0.07245 0.07341 0.08373 0.08398 0.09064 0.09574 0.12222 0.12243 0.12342 0.12767 0.13743 0.15705 0.15934 0.15963 0.15994 0.15996 0.16000 0.16001 0.16015 0.16020 0.16063 0.16107 0.16184 0.17907 0.21070 0.21867 0.21911 0.21969 0.22104 0.22741 0.23484 0.23982 0.24492 0.24907 0.24993 0.25038 0.25150 0.26990 0.29580 0.29672 0.30418 0.31440 0.32984 0.33305 0.33636 0.33958 0.33978 0.34019 0.34077 0.34085 0.34097 0.34128 0.34198 0.34203 0.34207 0.34240 0.34258 0.34273 0.34296 0.34354 0.34565 0.35089 0.35196 0.36564 0.37624 0.38096 0.42819 0.42865 0.44687 0.44732 0.44989 0.46466 0.46646 0.47047 0.49184 0.54195 0.88594 RFO step: Lambda=-1.42898492D-08. 1 2 3 0.00243577 0.00000235 0.00000000 0.00000087 0.00000019 0.00000019 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 R39 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 A64 A65 A66 A67 A68 A69 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 3.71688 2.39124 2.78539 2.76714 1.94803 2.72118 2.62993 1.93427 2.91150 2.92009 2.09910 2.09260 2.09672 2.12093 2.91766 2.09628 2.09629 2.90783 2.09786 2.12431 2.69529 2.69283 2.67277 2.86953 2.68079 2.86008 2.08910 2.09050 2.09071 2.65961 2.06700 2.65554 2.06710 2.09528 2.08938 2.08294 2.08788 2.08918 2.08382 2.01235 1.98026 1.92320 2.20235 2.03984 2.03312 1.97164 1.90702 1.89606 1.90510 1.92158 1.85902 1.93689 1.89429 1.96134 1.90504 1.90785 1.85600 1.96705 1.90676 1.90905 1.91071 1.91115 1.85579 1.90869 1.92868 1.97124 1.93121 1.86283 1.85995 2.05561 2.10702 2.11983 2.07833 2.11092 2.09390 2.06346 2.13366 2.08587 2.15983 2.12141 2.00164 1.94564 1.93706 1.93680 1.88206 1.88161 1.87796 2.08334 2.09425 2.10549 2.09625 2.08454 2.10227 1.95677 1.94196 1.93515 1.87189 1.86829 1.88622 1.92706 1.94252 1.93702 1.85861 1.90271 1.89372 2.07777 2.08056 2.12482 -3.13564 1.05420 -0.99340 -0.89443 -2.98778 1.24781 2.81229 -1.34092 0.74071 0.54307 2.67305 -1.52851 -2.15522 1.02656 0.84639 -2.25501 -0.05231 3.06312 -3.05439 0.06104 3.12797 -1.06828 0.95510 1.00374 3.09067 -1.16914 -1.01780 1.06913 3.09251 3.13531 1.00719 -1.01757 -1.02257 3.13250 1.10774 1.01222 -1.11590 -3.14066 3.13622 -1.04864 1.03863 -1.02108 1.07725 -3.11867 1.00709 3.10542 -1.09050 -0.55518 2.61194 -2.68364 0.48348 1.58260 -1.53346 -3.11365 0.03704 -0.01256 3.13813 3.12682 0.00692 0.02692 -3.09299 -0.00955 -3.13592 3.12303 -0.00334 -1.19105 0.90527 3.00511 1.95973 -2.22714 -0.12730 -0.01936 3.13862 3.10116 -0.02405 -1.32231 0.73796 2.84895 1.84124 -2.38168 -0.27069 -3.13371 0.01714 -0.00744 -3.13978 -3.13468 -0.00235 -0.00964 3.12269 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 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-0.00011 0.00002 -0.00003 -0.00012 -0.00008 -0.00006 -0.00011 -0.00007 -0.00005 -0.00016 -0.00012 -0.00010 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 0.00000 0.00002 0.00005 0.00003 0.00005 0.00017 0.00022 0.00013 0.00018 0.00011 0.00016 0.00004 0.00007 0.00004 0.00008 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00008 0.00012 0.00007 0.00011 0.00016 0.00010 -0.00002 -0.00007 -0.00001 -0.00006 -0.00010 -0.00007 -0.00006 -0.00011 -0.00008 -0.00008 -0.00009 -0.00002 -0.00011 -0.00005 0.00011 0.00004 0.00016 0.00010 0.00003 0.00003 0.00011 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00013 -0.00004 -0.00004 -0.00010 -0.00002 0.00007 -0.00012 0.00002 0.00010 -0.00001 0.00000 0.00002 0.00002 0.00005 -0.00009 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00008 0.00003 0.00003 0.00000 0.00009 0.00004 -0.00015 -0.00008 0.00007 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00009 0.00000 0.00002 -0.00004 0.00004 0.00007 -0.00002 -0.00002 0.00004 0.00160 0.00157 0.00156 0.00139 0.00135 0.00134 -0.00113 -0.00115 -0.00119 -0.00092 -0.00094 -0.00098 0.00022 0.00015 -0.00019 -0.00026 -0.00012 -0.00013 0.00029 0.00028 -0.00045 -0.00038 -0.00035 -0.00037 -0.00029 -0.00027 -0.00045 -0.00038 -0.00036 0.00005 0.00000 0.00005 -0.00001 -0.00007 -0.00002 0.00000 -0.00005 0.00000 0.00006 0.00006 0.00005 0.00010 0.00009 0.00009 0.00013 0.00012 0.00012 0.00116 0.00117 0.00111 0.00112 0.00107 0.00108 -0.00010 -0.00010 -0.00003 -0.00003 0.00008 -0.00012 0.00001 -0.00018 0.00002 0.00004 0.00002 0.00004 -0.00051 -0.00055 -0.00051 -0.00051 -0.00055 -0.00051 0.00002 0.00002 0.00021 0.00021 -0.00106 -0.00117 -0.00106 -0.00125 -0.00137 -0.00126 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00003 3.71691 2.39127 2.78550 2.76717 1.94806 2.72121 2.62992 1.93427 2.91146 2.92010 2.09911 2.09261 2.09673 2.12094 2.91764 2.09628 2.09630 2.90788 2.09787 2.12428 2.69530 2.69282 2.67276 2.86951 2.68078 2.86009 2.08909 2.09051 2.09072 2.65960 2.06701 2.65553 2.06710 2.09530 2.08938 2.08294 2.08790 2.08915 2.08382 2.01222 1.98021 1.92316 2.20224 2.03982 2.03319 1.97153 1.90704 1.89616 1.90509 1.92157 1.85904 1.93691 1.89435 1.96125 1.90503 1.90785 1.85602 1.96707 1.90676 1.90897 1.91074 1.91118 1.85579 1.90878 1.92871 1.97109 1.93113 1.86290 1.85999 2.05558 2.10703 2.11986 2.07831 2.11091 2.09394 2.06344 2.13365 2.08590 2.15978 2.12148 2.00162 1.94562 1.93706 1.93680 1.88207 1.88163 1.87795 2.08333 2.09426 2.10549 2.09623 2.08455 2.10228 1.95674 1.94196 1.93514 1.87188 1.86831 1.88625 1.92697 1.94251 1.93704 1.85857 1.90275 1.89379 2.07775 2.08054 2.12486 -3.13404 1.05577 -0.99184 -0.89305 -2.98642 1.24915 2.81115 -1.34207 0.73952 0.54215 2.67211 -1.52949 -2.15501 1.02671 0.84620 -2.25527 -0.05243 3.06299 -3.05410 0.06132 3.12753 -1.06866 0.95474 1.00338 3.09038 -1.16941 -1.01825 1.06875 3.09215 3.13536 1.00719 -1.01752 -1.02258 3.13243 1.10773 1.01222 -1.11595 -3.14066 3.13628 -1.04858 1.03868 -1.02098 1.07734 -3.11858 1.00722 3.10555 -1.09038 -0.55402 2.61311 -2.68253 0.48460 1.58367 -1.53238 -3.11375 0.03694 -0.01259 3.13810 3.12690 0.00680 0.02693 -3.09317 -0.00953 -3.13588 3.12305 -0.00330 -1.19155 0.90472 3.00460 1.95922 -2.22769 -0.12781 -0.01934 3.13864 3.10137 -0.02384 -1.32337 0.73678 2.84788 1.83999 -2.38305 -0.27195 -3.13368 0.01715 -0.00743 -3.13978 -3.13473 -0.00239 -0.00969 3.12266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.007915 0.002436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.832888e-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 R39 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 17 18 12 6 8 25 9 12 28 6 7 19 20 21 22 13 23 24 12 26 27 10 11 14 16 15 17 29 30 31 18 32 18 33 34 35 36 37 38 39 1.9669 1.2654 1.474 1.4643 1.0309 1.44 1.3917 1.0236 1.5407 1.5452 1.1108 1.1074 1.1095 1.1223 1.544 1.1093 1.1093 1.5388 1.1101 1.1241 1.4263 1.425 1.4144 1.5185 1.4186 1.5135 1.1055 1.1062 1.1064 1.4074 1.0938 1.4053 1.0939 1.1088 1.1057 1.1022 1.1049 1.1055 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 8 9 9 12 6 6 6 7 7 19 3 3 3 5 5 21 5 5 5 13 13 23 3 3 3 12 12 26 4 4 10 9 9 14 9 9 15 2 2 4 7 7 7 29 29 30 10 10 18 11 11 18 10 10 10 34 34 35 11 11 11 37 37 38 1 1 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 8 25 25 12 28 28 7 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 12 26 27 26 27 27 10 11 11 14 16 16 15 17 17 4 8 8 29 30 31 30 31 31 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 115.2993 113.4603 110.191 126.1851 116.8739 116.4892 112.9668 109.2642 108.636 109.1544 110.0982 106.514 110.9754 108.5351 112.3764 109.1505 109.3118 106.3411 112.7035 109.2494 109.3807 109.4758 109.5009 106.3288 109.3601 110.505 112.9439 110.6502 106.7322 106.5675 117.778 120.7236 121.4572 119.0793 120.9467 119.9719 118.2273 122.2494 119.5118 123.7489 121.548 114.6856 111.4767 110.9851 110.9706 107.8341 107.8084 107.5989 119.3669 119.9917 120.6356 120.1063 119.4355 120.4514 112.1148 111.2662 110.8761 107.2513 107.045 108.0722 110.4126 111.2979 110.9829 106.4907 109.0172 108.5022 119.0472 119.2076 121.7432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 25 25 25 6 6 6 25 25 25 12 12 28 28 9 9 28 28 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 3 3 26 26 27 27 4 4 11 11 4 4 10 10 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 10 10 32 32 11 11 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 5 21 22 5 21 22 12 26 27 12 26 27 10 11 10 11 2 8 2 8 3 21 22 3 21 22 3 21 22 13 23 24 13 23 24 13 23 24 29 30 31 29 30 31 29 30 31 2 4 2 4 2 4 14 16 14 16 15 17 15 17 18 32 18 32 34 35 36 34 35 36 18 33 18 33 37 38 39 37 38 39 1 15 1 15 1 14 1 -179.6589 60.4014 -56.9175 -51.2472 -171.1869 71.4942 161.1322 -76.829 42.4394 31.1156 153.1543 -87.5772 -123.4851 58.8177 48.4945 -129.2027 -2.9971 175.5039 -175.0039 3.4971 179.2197 -61.208 54.723 57.5102 177.0825 -66.9865 -58.3154 61.2569 177.1879 179.6399 57.7077 -58.3023 -58.5888 179.4791 63.469 57.9958 -63.9364 -179.9464 179.692 -60.0825 59.509 -58.5038 61.7217 -178.6868 57.702 177.9275 -62.481 -31.8096 149.6529 -153.7611 27.7014 90.6764 -87.8611 -178.3991 2.1223 -0.7197 179.8017 179.1538 0.3962 1.5423 -177.2153 -0.5473 -179.6752 178.9365 -0.1914 -68.2419 51.8681 172.18 112.2842 -127.6058 -7.2939 -1.1091 179.8295 177.6835 -1.3779 -75.7628 42.2817 163.2328 105.495 -136.4604 -15.5094 -179.5482 0.9819 -0.4261 -179.896 -179.6039 -0.1348 -0.5522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 292.0665999999998 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3.828673 3.826733 0.000000 11.695655 4.689561 2.715072 6.237905 1.110798 2.176439 2.179002 4.097758 7.379827 8.484167 7.652556 4.906696 2.801795 9.676428 8.960329 8.611051 6.874704 9.865482 0.000000 11.896127 5.161730 2.710194 6.215771 1.107358 2.165727 2.188613 4.093776 7.442566 8.632754 7.675348 5.072792 2.810516 9.862628 9.045556 8.791046 6.759880 10.023971 1.777469 0.000000 11.272090 4.813307 2.107936 5.117442 2.174029 1.109538 2.823932 2.738244 6.531594 7.456137 7.201365 4.205131 4.251129 8.823933 8.612269 7.233978 6.721098 9.312503 3.090572 2.498574 0.000000 11.120813 4.368508 2.166051 5.190683 2.185664 1.122346 2.780251 2.777678 6.512705 7.325468 7.242849 4.056452 4.228821 8.662116 8.589422 7.037537 6.911432 9.200023 2.558103 3.094606 1.786469 0.000000 13.670602 6.875795 4.165450 7.616999 2.179124 2.798678 1.109302 5.192794 8.993859 9.967168 9.534942 6.555078 2.180922 11.314516 10.939716 9.753976 8.862325 11.732051 3.094054 2.544035 2.594186 3.085194 0.000000 13.486298 6.520384 4.162719 7.627159 2.180831 2.805410 1.109310 5.190124 8.933234 9.830571 9.506736 6.419682 2.181253 11.143776 10.859098 9.585399 8.939908 11.587155 2.530547 3.100786 3.168335 2.548440 1.775686 0.000000 9.274755 2.291848 1.030853 3.817457 2.682200 2.108328 4.143349 2.061276 4.907811 6.037241 5.229102 2.463443 5.149011 7.214579 6.556047 6.290469 4.619628 7.414163 2.474128 2.956520 2.995242 2.586880 4.671182 4.374917 0.000000 8.765167 3.312370 2.124963 2.580630 4.261125 2.896755 5.382361 1.110141 4.011446 4.883157 4.848860 2.192044 6.732345 6.252134 6.226483 4.747307 4.704508 6.800794 4.755176 4.355944 2.714967 3.339454 5.299649 5.626983 2.948225 0.000000 8.889511 2.953330 2.165933 2.937281 4.151536 2.687841 5.157805 1.124136 4.253492 4.896836 5.245363 2.151154 6.575796 6.270495 6.539298 4.534445 5.322848 6.955061 4.393427 4.662408 2.955137 2.512886 5.298940 5.059874 2.650110 1.791031 0.000000 6.706993 3.221105 3.874966 1.023571 6.298483 4.966353 7.525569 2.538036 2.110398 2.736872 3.266279 2.062827 8.844546 4.092011 4.459669 2.742782 3.766620 4.768981 6.568690 6.379619 4.951369 5.225835 7.530899 7.684674 4.284265 2.257232 2.894354 0.000000 15.416464 8.422424 5.997554 9.631501 3.535668 4.769893 2.203582 7.243123 10.917625 11.959811 11.293684 8.413213 1.105502 13.244339 12.651027 11.856628 10.472962 13.538372 3.815674 3.829316 4.949085 4.906155 2.530535 2.525871 6.146589 7.556559 7.345197 9.713438 0.000000 14.453997 7.612941 5.219046 8.814572 2.839763 4.272097 2.197939 6.583808 10.046288 11.214325 10.255379 7.629317 1.106245 12.449562 11.602464 11.299788 9.277746 12.604091 3.170538 2.627493 4.457807 4.796245 2.544228 3.107587 5.348847 6.836580 6.952703 8.950946 1.787457 0.000000 14.270601 7.283773 5.210544 8.817056 2.835099 4.272630 2.197841 6.576533 9.984696 11.086168 10.220664 7.505940 1.106358 12.286947 11.517445 11.149003 9.343002 12.460711 2.611183 3.164849 4.814297 4.465958 3.107457 2.549423 5.082874 7.090275 6.767559 9.076091 1.787256 1.785471 0.000000 3.021747 6.011176 8.160458 4.629263 10.616166 9.373394 11.914817 6.928428 3.443605 2.177961 3.951233 5.732411 13.168416 1.093809 3.446083 2.744531 5.463711 2.178560 10.558587 10.788031 9.605231 9.387199 12.111793 11.899487 8.118196 7.032933 6.946752 4.842698 14.079029 13.361028 13.161519 0.000000 3.020267 5.030209 7.389500 4.659580 9.614643 8.857664 11.136039 6.768877 3.434205 3.934451 2.175823 5.299873 12.021725 3.445143 1.093861 5.452902 2.726339 2.174707 9.381253 9.441042 9.261987 9.273900 11.490550 11.430684 7.067921 6.993423 7.376382 5.385522 13.084116 11.941309 11.874063 4.345174 0.000000 6.095147 5.046672 6.097684 2.968975 8.463763 7.021480 9.560431 4.653695 2.957259 2.191545 4.289123 4.125703 10.970330 3.239374 4.891217 1.108775 5.411666 4.461689 8.705510 8.686682 6.966004 7.006577 9.527404 9.538342 6.446974 4.425771 4.513919 2.456021 11.762959 11.189981 11.195097 3.442160 5.964892 0.000000 6.185661 4.127100 5.498836 2.769758 7.802977 6.403296 8.893821 4.129215 2.835435 2.178573 4.201491 3.478078 10.277289 3.316615 4.867148 1.105655 5.298945 4.503268 7.865221 8.196561 6.595515 6.196101 9.035013 8.729618 5.644375 4.330960 3.748198 2.716578 11.069948 10.626912 10.362711 3.582886 5.942669 1.782970 0.000000 5.347073 5.576683 7.157698 3.962911 9.523198 8.120310 10.637951 5.766479 3.470986 2.171088 4.655484 4.981308 12.023006 2.629019 4.859894 1.102244 6.021878 4.030875 9.597461 9.847616 8.241270 7.960074 10.735072 10.499637 7.303049 5.810051 5.484141 3.834073 12.824558 12.330265 12.120192 2.372373 5.931534 1.777864 1.787046 0.000000 6.011612 2.342243 4.375565 3.161821 6.386009 5.832670 7.924605 4.210057 2.997042 4.321758 2.162826 2.920368 8.723869 4.891084 3.166573 5.470027 1.104860 4.409237 6.104369 6.200707 6.374724 6.359456 8.361513 8.280104 3.922122 4.667686 5.015692 4.083742 9.798203 8.646508 8.557645 5.967934 3.328618 5.857708 5.420723 6.369254 0.000000 6.235609 3.141259 4.352749 2.748712 6.476288 5.775891 7.975963 3.989084 2.799008 4.170684 2.174483 2.978515 8.872584 4.875910 3.355737 5.228806 1.105544 4.535090 6.493923 6.128982 6.015199 6.457981 8.185176 8.451959 4.304048 4.006049 4.947114 3.340593 9.917718 8.677250 8.921879 5.949754 3.640641 5.288229 5.382538 6.208010 1.770987 0.000000 5.340098 4.025920 5.819324 4.027128 7.825085 7.273941 9.362859 5.539875 3.465652 4.640302 2.168384 4.289706 10.123987 4.856563 2.632854 5.998781 1.102711 4.026100 7.652303 7.471435 7.648833 7.904250 9.692996 9.822281 5.529499 5.714059 6.411365 4.769096 11.205594 9.910070 10.027376 5.925921 2.377922 6.274480 6.265308 6.810309 1.797411 1.792188 0.000000 1.1289489 0.0789214 0.0751890 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11175 NPrTT= 55372 LenC2= 9373 LenP2D= 29381. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 5.05D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -742.759230493664 -742.748718319479 0.010512174185 -743.036729160815 -0.288010841336 -742.904480156769 0.132249004046 -743.173247693015 -0.268767536246 -743.202364404132 -0.029116711118 -743.203785338012 -0.001420933879 -743.204116582016 -0.000331244004 -743.204156022019 -0.000039440003 -743.204160929176 -0.000004907158 -743.204161183418 -0.000000254241 -743.204161201871 -0.000000018454 -743.204161204081 -0.000000002209 -743.204161204294 -0.000000000214 -743.204161204337 -0.000000000043 -743.204161204 15 7.317189048068e+02 -4.180711040584e+03 1.477533475554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317703313. IVT= 170937 IEndB= 170937 NGot= 4160749568 MDV= 3848665856 LenX= 3848665856 LenY= 3848615686 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.73996443e-01 4.22267440e-01 1.84040104e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 8 7 7 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 1 1 1 1 1 1 -0.025759422 -0.000039785 -0.006824491 -0.012564060 0.002004045 -0.043310102 -0.011251659 -0.009981437 0.008370344 0.006153019 0.000600459 0.005623717 0.000958420 -0.002678697 0.008229308 0.003854669 -0.001037114 -0.008783104 -0.000542354 0.000818132 -0.004098668 0.014919956 -0.001524620 -0.017571692 0.009445342 -0.000395009 -0.004836635 -0.008115741 0.020181389 -0.002357542 -0.007425428 -0.020349636 -0.002244076 -0.000312836 -0.001316766 0.040519202 0.006127988 0.000087364 0.001142718 -0.012265163 0.006579293 -0.002552318 -0.012188571 -0.006476182 -0.002637119 0.001872696 0.005701480 0.001020288 0.001908320 -0.005615987 0.000982546 0.013480200 0.000103336 0.002998781 -0.000918512 0.006197571 -0.005027275 -0.002317910 -0.004299046 -0.003596813 -0.000679596 -0.005945000 0.003928533 0.006307716 0.009800909 0.013017761 -0.000889806 -0.005732121 0.005685730 -0.000299753 0.005665436 0.006039543 -0.002570610 0.002835771 -0.011113717 0.003374199 -0.004333493 0.004939716 -0.003064391 0.009108418 0.014532148 0.007415348 -0.000230951 0.004601176 0.008017043 0.000002138 0.001334432 0.000339144 -0.005213241 -0.004924357 0.000530733 0.005319924 -0.005043046 -0.001749055 0.004239913 -0.000430001 -0.001677198 -0.004244415 -0.000408197 0.006569011 0.001887399 0.004531409 0.007295559 0.001481390 -0.001992501 -0.003934234 0.002719652 -0.001073855 0.007351002 -0.001451766 -0.001833808 0.006654618 -0.001652747 0.004285821 -0.004048684 -0.002816005 -0.001123855 0.043310102 0.008733504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.228290600291 -743.228311902859 -0.000021302568 -743.228311876943 0.000000025916 -743.228311946922 -0.000000069979 -743.228311956359 -0.000000009437 -743.228311959639 -0.000000003280 -743.228311959777 -0.000000000137 -743.228311959772 0.000000000004 -743.228311960 8 7.305593542625e+02 -4.154786796239e+03 1.465177505267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317703313. IVT= 170937 IEndB= 170937 NGot= 4160749568 MDV= 3848665856 LenX= 3848665856 LenY= 3848615686 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= 24976 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 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 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-0.00938 -0.13679 -0.02758 0.00394 0.00327 -0.04404 0.02646 0.00655 -0.00568 0.04097 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21396 0.78437 0.97276 1.36392 1.32322 0.21524 0.54146 0.52585 0.01028 0.02901 0.02179 1.13251 0.85919 0.97224 0.86411 1.30968 1.03732 1.03330 0.44196 0.37821 0.22000 1.15931 0.83106 0.83006 0.75353 0.88954 1.16182 1.00777 0.07034 0.40555 0.19019 1.15915 0.83110 0.81997 0.75711 0.96316 1.16178 0.99215 0.11933 0.47784 0.19207 1.17430 0.81423 0.72527 0.61492 0.85753 0.89709 0.90182 0.06134 0.16121 0.16003 1.17435 0.81427 0.73242 0.61627 0.80373 0.89448 0.92513 0.02367 0.17020 0.19449 1.17431 0.81431 0.72448 0.60478 0.85315 0.89232 0.90484 0.05942 0.15064 0.16463 1.17428 0.81421 0.72873 0.66317 0.83540 0.90612 0.91055 0.08147 0.18950 0.17542 1.17433 0.81391 0.75223 0.40492 0.80263 0.92110 0.85674 -0.02760 -0.01051 0.15806 1.17440 0.81392 0.75710 0.38564 0.90939 0.87091 0.79795 -0.15098 -0.08892 0.17549 1.17443 0.81387 0.76177 0.38626 0.90232 0.87945 0.78541 -0.07949 -0.12164 0.12292 1.17457 0.81405 0.79092 0.26303 0.88354 0.73467 0.85015 0.11507 0.13933 0.04633 1.17426 0.81437 0.72510 0.68456 0.89312 0.89996 0.90636 0.18289 0.19881 0.21002 1.17436 0.81401 0.75145 0.54730 0.91605 0.89985 0.81170 0.09253 0.17340 0.19648 1.17436 0.81400 0.75225 0.54637 0.89681 0.91177 0.81664 0.02105 0.20652 0.22441 1.17419 0.81431 0.72164 0.73236 0.93875 0.88305 0.91047 0.27331 0.17410 0.20705 1.17417 0.81428 0.72161 0.74120 0.91812 0.88352 0.93935 0.19849 0.18288 0.24302 1.17454 0.81397 0.74900 0.66727 0.76438 0.92917 0.82951 -0.01258 0.08311 0.21476 0.51274 0.30371 0.51170 0.27596 0.51653 0.28588 0.51225 0.31165 0.51382 0.29514 0.51393 0.29349 0.49449 0.21301 0.51437 0.26678 0.50603 0.28916 0.49512 0.19746 0.51133 0.27359 0.51075 0.27768 0.51073 0.27893 0.51311 0.23080 0.51268 0.23056 0.50852 0.26578 0.50654 0.24690 0.51105 0.24701 0.50081 0.20883 0.50725 0.26703 0.51224 0.26555 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 37 38 39 Br O N N 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 H H H H H H -0.001859 -0.248499 -0.299179 -0.473650 -0.367736 -0.349009 -0.342885 -0.478841 0.154188 0.355107 0.374680 0.188337 -0.689447 -0.377130 -0.364185 -0.829222 -0.816648 -0.213136 0.183552 0.212346 0.197591 0.176097 0.191038 0.192582 0.292495 0.218848 0.204808 0.307419 0.215084 0.211572 0.210344 0.256087 0.256757 0.225700 0.246560 0.241939 0.290358 0.225721 0.222214 0.00000 7.77807358e-01 7.80838736e-01 1.39308390e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9770 1.9847 3.5409 4.5150 -128.4855 -112.6019 -118.8943 -0.3488 -3.1958 5.6776 -8.4915 7.3920 1.0996 -0.3488 -3.1958 5.6776 222.9699 15.6156 29.7961 12.8944 30.9716 13.4875 45.3254 6.8578 4.4550 -12.4096 -14077.5792 -929.5615 -526.0200 -1.7381 -208.7777 45.0962 -178.0751 -200.5205 -185.1727 -2394.3664 -2403.2995 -250.7821 -23.0093 -63.3381 17.7046 0 -743.228312 9.662E-9 6.951E-6 -6.3132551,5.4957413,0.8175138,-0.2592991,-2.3760169,4.2211614 C01 [X(C14H21Br1N2O1)] 0.7778074 0.7808387 1.3930839 @ -0.000001638 0.000000459 -0.000000971 -0.000008293 -0.000004887 -0.000012940 -0.000021009 -0.000009089 0.000014735 0.000007869 -0.000003470 0.000014234 -0.000017222 0.000004820 -0.000003187 0.000033422 0.000019814 0.000004024 0.000008259 -0.000001183 0.000002786 -0.000009370 0.000012773 -0.000008610 -0.000013540 0.000003170 -0.000008927 0.000005644 -0.000004797 0.000005260 0.000002240 0.000001779 0.000002902 0.000004774 0.000000526 0.000008030 -0.000004805 0.000005474 -0.000000455 -0.000004274 -0.000001373 -0.000000620 -0.000003852 -0.000005336 -0.000007258 0.000005384 -0.000009118 0.000000194 -0.000001114 -0.000002243 -0.000003562 0.000014303 0.000007779 0.000002726 0.000001376 0.000002324 -0.000000870 0.000005675 -0.000002032 -0.000002061 0.000004960 -0.000010364 -0.000001687 -0.000005355 0.000002413 0.000008224 -0.000001015 -0.000000922 0.000000826 -0.000003500 0.000001571 0.000001690 0.000001186 -0.000009363 -0.000007888 0.000000284 -0.000007071 -0.000002399 0.000007846 -0.000005028 0.000006575 -0.000004792 0.000006383 -0.000000497 -0.000001057 0.000002200 0.000001513 0.000000618 -0.000000488 -0.000002497 0.000000851 0.000002975 -0.000000862 -0.000001028 -0.000000177 0.000001286 0.000002272 0.000003552 -0.000004895 0.000000990 -0.000003931 0.000004458 -0.000001663 -0.000004696 0.000006461 -0.000004497 0.000000157 0.000003605 -0.000001768 0.000003666 -0.000006928 0.000000700 0.000004710 -0.000005911 0.000001137 -0.000000977 -0.000006502 292.0665999999998 AuxInfo=1/0/N:13,16,17,7,5,6,14,15,8,10,11,18,12,9,1,3,4,2/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:39BrO1NNCCCCC3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s9;s2s4s8;s7;s10;s11;s10;s11;s1s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000028375 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0665999999998 0 1 AuxInfo=1/0/N:13,16,17,7,5,6,14,15,8,10,11,18,12,9,1,3,4,2/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:39BrO1NNCCCCC3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s9;s2s4s8;s7;s10;s11;s10;s11;s1s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26024.inp" -scrdir="/scratch/" chk=000028375-Freq.chk nprocshared=8 mem=31GB #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 000028375 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 79 16 14 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 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| 0.000171 0.000047 0.073688 0.024927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.568164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.8216260941 223 511 223 67 67 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 39 39 39 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 0 0 0 292.0665999999998 AuxInfo=1/0/N:13,16,17,7,5,6,14,15,8,10,11,18,12,9,1,3,4,2/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:39BrO1NNCCCCC3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s9;s2s4s8;s7;s10;s11;s10;s11;s1s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.036986 0.000000 9.523477 2.784846 0.000000 6.204052 2.344086 3.648406 0.000000 11.904959 4.969559 2.484381 6.132511 0.000000 10.918619 4.137079 1.473963 4.918643 1.540697 0.000000 13.356646 6.403664 3.869112 7.467432 1.545247 2.572832 0.000000 8.583166 2.450820 1.464309 2.468468 3.828874 2.482235 5.052994 0.000000 4.764741 2.947478 4.925998 1.439988 7.393914 6.264762 8.782053 3.855628 0.000000 4.248990 4.060382 6.012024 2.454020 8.482498 7.237290 9.789724 4.776671 1.426284 0.000000 4.258285 3.214655 5.411802 2.490145 7.768597 6.855015 9.249262 4.644430 1.424984 2.487198 0.000000 7.138750 1.265389 2.450691 1.391697 4.905715 3.785112 6.278175 1.538759 2.525217 3.603024 3.205540 0.000000 14.403707 7.428488 5.055985 8.704101 2.571625 3.949980 1.543958 6.374396 9.956123 11.045734 10.269425 7.466411 0.000000 2.921906 5.082751 7.285441 3.748946 9.746924 8.563839 11.095857 6.123703 2.448593 1.414366 2.857454 4.841683 12.303231 0.000000 2.922481 4.434756 6.801643 3.769199 9.137271 8.244879 10.625544 6.019820 2.440340 2.840655 1.418613 4.551659 11.617236 2.456944 0.000000 5.452857 4.624311 6.113346 2.878788 8.510103 7.118916 9.662053 4.720352 2.562728 1.518489 3.879033 3.933260 11.032662 2.540102 4.359102 0.000000 5.444242 3.015359 4.870712 2.968589 7.015120 6.339473 8.543342 4.483960 2.573498 3.884805 1.513491 3.194668 9.409771 4.370086 2.533458 5.135162 0.000000 1.966889 5.213129 7.601490 4.237225 10.015353 8.984117 11.450379 6.625557 2.797857 2.435895 2.446858 5.202058 12.540664 1.407404 1.405254 3.828672 3.826734 0.000000 11.695655 4.689561 2.715072 6.237905 1.110798 2.176439 2.179002 4.097759 7.379828 8.484167 7.652556 4.906696 2.801795 9.676428 8.960329 8.611051 6.874704 9.865482 0.000000 11.896126 5.161729 2.710193 6.215770 1.107357 2.165727 2.188613 4.093775 7.442566 8.632754 7.675347 5.072792 2.810517 9.862628 9.045556 8.791046 6.759879 10.023971 1.777469 0.000000 11.272089 4.813306 2.107935 5.117442 2.174029 1.109538 2.823932 2.738244 6.531594 7.456136 7.201364 4.205131 4.251129 8.823933 8.612269 7.233977 6.721098 9.312503 3.090572 2.498574 0.000000 11.120813 4.368508 2.166051 5.190683 2.185665 1.122346 2.780251 2.777679 6.512705 7.325468 7.242848 4.056453 4.228821 8.662116 8.589422 7.037537 6.911432 9.200023 2.558103 3.094605 1.786469 0.000000 13.670601 6.875794 4.165449 7.616999 2.179123 2.798678 1.109302 5.192794 8.993858 9.967168 9.534941 6.555078 2.180922 11.314515 10.939716 9.753975 8.862324 11.732051 3.094053 2.544034 2.594186 3.085194 0.000000 13.486298 6.520383 4.162718 7.627158 2.180831 2.805409 1.109310 5.190124 8.933233 9.830571 9.506735 6.419682 2.181253 11.143776 10.859098 9.585398 8.939907 11.587155 2.530547 3.100786 3.168335 2.548440 1.775686 0.000000 9.274755 2.291847 1.030853 3.817456 2.682201 2.108328 4.143349 2.061276 4.907811 6.037241 5.229101 2.463442 5.149012 7.214579 6.556047 6.290468 4.619627 7.414163 2.474129 2.956520 2.995242 2.586880 4.671181 4.374917 0.000000 8.765167 3.312370 2.124963 2.580629 4.261125 2.896756 5.382361 1.110141 4.011446 4.883157 4.848860 2.192044 6.732346 6.252134 6.226483 4.747307 4.704508 6.800795 4.755177 4.355944 2.714966 3.339454 5.299649 5.626983 2.948225 0.000000 8.889511 2.953330 2.165932 2.937282 4.151536 2.687841 5.157805 1.124137 4.253492 4.896836 5.245363 2.151155 6.575796 6.270496 6.539298 4.534445 5.322848 6.955062 4.393427 4.662407 2.955137 2.512886 5.298939 5.059874 2.650110 1.791031 0.000000 6.706993 3.221105 3.874966 1.023570 6.298483 4.966353 7.525568 2.538035 2.110398 2.736872 3.266278 2.062827 8.844546 4.092011 4.459669 2.742782 3.766620 4.768981 6.568690 6.379618 4.951368 5.225834 7.530898 7.684674 4.284264 2.257232 2.894354 0.000000 15.416464 8.422424 5.997553 9.631501 3.535668 4.769893 2.203583 7.243123 10.917625 11.959811 11.293684 8.413213 1.105502 13.244339 12.651027 11.856628 10.472961 13.538373 3.815674 3.829316 4.949085 4.906155 2.530535 2.525872 6.146590 7.556559 7.345196 9.713438 0.000000 14.453997 7.612941 5.219046 8.814572 2.839763 4.272097 2.197940 6.583809 10.046288 11.214326 10.255379 7.629317 1.106245 12.449563 11.602464 11.299788 9.277746 12.604091 3.170538 2.627494 4.457808 4.796246 2.544228 3.107587 5.348848 6.836580 6.952703 8.950946 1.787456 0.000000 14.270602 7.283773 5.210544 8.817056 2.835099 4.272630 2.197840 6.576534 9.984697 11.086169 10.220664 7.505941 1.106358 12.286947 11.517446 11.149003 9.343002 12.460711 2.611183 3.164850 4.814297 4.465958 3.107456 2.549423 5.082875 7.090275 6.767559 9.076092 1.787255 1.785471 0.000000 3.021748 6.011176 8.160458 4.629263 10.616166 9.373394 11.914816 6.928428 3.443605 2.177960 3.951233 5.732410 13.168416 1.093809 3.446083 2.744530 5.463711 2.178559 10.558587 10.788030 9.605230 9.387198 12.111793 11.899487 8.118196 7.032933 6.946752 4.842698 14.079029 13.361028 13.161519 0.000000 3.020268 5.030209 7.389500 4.659581 9.614643 8.857664 11.136039 6.768877 3.434206 3.934451 2.175823 5.299873 12.021725 3.445143 1.093861 5.452902 2.726340 2.174707 9.381253 9.441042 9.261987 9.273900 11.490550 11.430683 7.067921 6.993423 7.376383 5.385522 13.084116 11.941309 11.874063 4.345174 0.000000 6.095147 5.046672 6.097684 2.968975 8.463763 7.021480 9.560431 4.653695 2.957259 2.191546 4.289122 4.125703 10.970330 3.239374 4.891217 1.108776 5.411666 4.461688 8.705510 8.686681 6.966004 7.006577 9.527403 9.538342 6.446973 4.425771 4.513919 2.456021 11.762959 11.189981 11.195097 3.442160 5.964892 0.000000 6.185661 4.127100 5.498836 2.769759 7.802978 6.403297 8.893821 4.129215 2.835435 2.178574 4.201491 3.478079 10.277290 3.316615 4.867149 1.105655 5.298946 4.503268 7.865222 8.196561 6.595515 6.196101 9.035013 8.729618 5.644375 4.330961 3.748199 2.716578 11.069949 10.626913 10.362711 3.582886 5.942670 1.782971 0.000000 5.347073 5.576683 7.157698 3.962911 9.523198 8.120310 10.637951 5.766478 3.470985 2.171088 4.655483 4.981308 12.023006 2.629019 4.859894 1.102244 6.021878 4.030875 9.597461 9.847616 8.241270 7.960074 10.735072 10.499636 7.303048 5.810050 5.484141 3.834073 12.824558 12.330265 12.120192 2.372372 5.931534 1.777864 1.787046 0.000000 6.011613 2.342243 4.375566 3.161821 6.386009 5.832670 7.924604 4.210057 2.997043 4.321758 2.162827 2.920367 8.723869 4.891085 3.166573 5.470027 1.104860 4.409238 6.104369 6.200707 6.374724 6.359456 8.361512 8.280104 3.922122 4.667687 5.015693 4.083742 9.798203 8.646508 8.557645 5.967934 3.328619 5.857708 5.420723 6.369254 0.000000 6.235609 3.141259 4.352750 2.748713 6.476289 5.775892 7.975963 3.989084 2.799009 4.170685 2.174483 2.978515 8.872585 4.875910 3.355737 5.228806 1.105543 4.535090 6.493923 6.128982 6.015200 6.457982 8.185176 8.451960 4.304048 4.006050 4.947115 3.340594 9.917719 8.677251 8.921880 5.949754 3.640640 5.288230 5.382539 6.208010 1.770987 0.000000 5.340098 4.025921 5.819325 4.027128 7.825086 7.273942 9.362859 5.539875 3.465652 4.640302 2.168384 4.289706 10.123988 4.856563 2.632854 5.998781 1.102712 4.026100 7.652304 7.471436 7.648833 7.904251 9.692996 9.822281 5.529499 5.714060 6.411366 4.769096 11.205595 9.910071 10.027377 5.925921 2.377922 6.274480 6.265309 6.810309 1.797412 1.792188 0.000000 C14H21BrN2O 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 0 0 0 292.0665999999998 AuxInfo=1/0/N:13,16,17,7,5,6,14,15,8,10,11,18,12,9,1,3,4,2/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:39BrO1NNCCCCC3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s9;s2s4s8;s7;s10;s11;s10;s11;s1s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1289490 0.0789214 0.0751890 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= 11175 NPrTT= 55372 LenC2= 9373 LenP2D= 29381. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 5.05D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 209 209 209 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -742.814076981146 -742.759441727978 0.054635253169 -743.054065148841 -0.294623420863 -743.045682548513 0.008382600328 -743.190382080500 -0.144699531987 -743.227388320552 -0.037006240052 -743.227817978444 -0.000429657892 -743.228336565133 -0.000518586688 -743.228370221411 -0.000033656278 -743.228373310157 -0.000003088745 -743.228373587333 -0.000000277176 -743.228373602409 -0.000000015076 -743.228373604014 -0.000000001604 -743.228373604200 -0.000000000187 -743.228373604223 -0.000000000022 -743.228373604245 -0.000000000023 -743.228373604 16 7.305591049008e+02 -4.154786073727e+03 1.465176969128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=317703685. IVT= 171309 IEndB= 171309 NGot= 4160749568 MDV= 3848665484 LenX= 3848665484 LenY= 3848615314 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748951 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=317544021. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.85D+02 1.16D+01. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 8.83D+01 2.01D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.97D-01 1.09D-01. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.39D-04 2.29D-03. 65 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.43D-08 2.00D-05. 6 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.49D-12 8.84D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 5.49D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.139 5.157 175.744 8.185 -0.598 114.240 409.023 10.993 326.289 18.441 10.386 204.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908.900S Wed May 3 23:50:36 2017 -18.74714 -14.04839 -13.97690 -10.01427 -9.96320 -9.95680 -9.93925 -9.93543 -9.93191 -9.91980 -9.91727 -9.91648 -9.91160 -9.89087 -9.88789 -9.88765 -9.88009 -0.96116 -0.86971 -0.82344 -0.80057 -0.75178 -0.72604 -0.71398 -0.68801 -0.66492 -0.64285 -0.62940 -0.61151 -0.56280 -0.54870 -0.54310 -0.52333 -0.51823 -0.49330 -0.45827 -0.44744 -0.42882 -0.41797 -0.41201 -0.39874 -0.39558 -0.38991 -0.38628 -0.37624 -0.37030 -0.36787 -0.36303 -0.36118 -0.34842 -0.34408 -0.33707 -0.32952 -0.32606 -0.31942 -0.31541 -0.30465 -0.28863 -0.28537 -0.27716 -0.27553 -0.25361 -0.24695 -0.22792 -0.21882 -0.20921 -0.16672 -0.05665 -0.04648 -0.04583 -0.02874 0.03000 0.04452 0.05103 0.05746 0.07324 0.08364 0.09032 0.09506 0.09705 0.10132 0.10611 0.10985 0.12659 0.13306 0.13611 0.14194 0.14351 0.14862 0.15565 0.15962 0.16346 0.16812 0.17273 0.17514 0.17881 0.18124 0.18431 0.18924 0.19573 0.19893 0.20274 0.21310 0.22152 0.22607 0.23729 0.23844 0.24201 0.24335 0.25164 0.25870 0.26973 0.27587 0.28610 0.29134 0.30337 0.30637 0.31055 0.31155 0.31716 0.32545 0.32650 0.33910 0.35047 0.35720 0.36234 0.37150 0.37267 0.38322 0.38575 0.39052 0.40023 0.40501 0.41012 0.41640 0.42437 0.42760 0.43174 0.43674 0.44590 0.45011 0.45491 0.46681 0.47258 0.48226 0.49234 0.50760 0.51494 0.52201 0.53421 0.55977 0.57553 0.58432 0.61985 0.62205 0.64264 0.66634 0.69177 0.71396 0.73189 0.74647 0.77104 0.77499 0.80260 0.82434 0.84248 0.84573 0.85814 0.86556 0.90577 0.91162 0.93371 0.94612 0.95384 0.97232 0.98718 0.98946 0.99325 0.99854 1.01276 1.03957 1.05629 1.06463 1.07230 1.08052 1.08451 1.09873 1.10074 1.12914 1.15126 1.15433 1.16596 1.17289 1.19892 1.20617 1.22387 1.25520 1.26742 1.29370 1.33193 1.38597 1.39513 1.47924 1.56362 1.71480 7.57140 22.29319 22.43067 22.51017 22.52218 22.58165 22.58981 22.60630 22.61975 22.64088 22.64712 22.67029 22.67056 22.69685 22.78810 31.50576 31.51846 41.55793 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 37 38 39 Br O N N 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 H H H H H H -0.001895 -0.248522 -0.299154 -0.473656 -0.367763 -0.349129 -0.342961 -0.478806 0.154192 0.355114 0.374466 0.188379 -0.689454 -0.377088 -0.364071 -0.829162 -0.816631 -0.213083 0.183589 0.212366 0.197623 0.176126 0.191071 0.192610 0.292469 0.218836 0.204791 0.307431 0.215089 0.211586 0.210356 0.256074 0.256744 0.225677 0.246530 0.241936 0.290371 0.225730 0.222220 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 N N C C C C C C C C C C C C C C -0.001895 -0.248522 -0.006685 -0.166225 0.028191 0.024621 0.040719 -0.055179 0.154192 0.355114 0.374466 0.188379 -0.052423 -0.121014 -0.107327 -0.115019 -0.078310 -0.213083 0.00000 8.48964496e-01 1.37424427e+00 7.38799044e-01 2.87138901e+02 5.15675403e+00 1.75744169e+02 8.18492335e+00 -5.97709123e-01 1.14240241e+02 -0.0005 0.0003 0.0004 3.0302 5.7727 10.3519 16.5886 27.0741 48.5736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7374 27.0261 48.4544 63.0089 82.2267 83.8137 92.3912 130.4997 139.8988 143.0085 150.9621 157.8412 174.6985 176.7147 185.5471 214.4514 230.8754 232.2803 259.9290 296.9803 312.0055 348.1667 365.1970 423.0651 451.6577 490.6632 514.1712 524.3365 530.4211 552.8292 581.0648 605.2169 673.2081 694.4558 716.3691 738.3233 776.8884 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