Gaussian 09 GINC-KIMIK2029 CBGUSER 000267208 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 393.0639609999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23484.inp" -scrdir="/scratch/" chk=000267208.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267208 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 79 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 1 2 2 2 2 3 4 5 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 3 4 6 7 21 22 12 14 28 9 10 15 12 13 11 17 12 18 14 25 16 16 26 19 27 20 29 20 30 31 23 32 33 24 34 35 36 37 38 39 40 41 1.9018 1.63 1.652 1.4691 1.7535 1.4635 1.4559 1.2012 1.4043 1.0387 1.4334 1.4743 1.3813 1.5191 1.3709 1.4301 1.3835 1.5012 1.3807 1.4312 1.1014 1.4077 1.4043 1.0899 1.4114 1.0866 1.4115 1.0907 1.3919 1.0907 1.0889 1.5165 1.107 1.1076 1.5151 1.1065 1.1103 1.0951 1.1011 1.0982 1.097 1.0984 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 3 3 3 4 4 6 2 2 2 2 14 9 9 10 8 8 12 8 8 11 10 10 12 5 5 9 9 9 14 7 7 13 8 8 16 1 1 14 10 10 19 11 11 20 17 17 20 18 18 19 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 4 6 7 6 7 7 21 22 14 28 28 10 15 15 12 13 13 11 17 17 12 18 18 9 11 11 14 25 25 13 16 16 16 26 26 14 15 15 19 27 27 20 29 29 20 30 30 19 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.8532 113.7404 105.5417 119.9339 96.7135 116.5623 117.8335 117.2144 123.0824 119.1997 117.6836 108.7165 120.2708 131.0127 108.7238 122.4968 128.7778 108.5168 130.985 120.4982 109.5245 121.1035 129.372 127.3796 128.1021 104.5182 117.7996 120.5608 121.6336 122.9241 118.1381 118.9367 117.4707 121.7249 120.8036 116.7386 120.2349 123.0207 118.1562 121.48 120.3639 118.2578 120.9327 120.8095 121.3072 118.8923 119.8004 120.6771 119.2318 120.0912 103.2468 110.4576 107.5323 112.1248 112.1147 111.0013 112.0336 109.411 100.3303 112.7057 112.1341 109.5305 111.7356 110.6572 111.4818 108.1262 108.4053 106.2157 111.1703 111.8971 112.5236 107.326 106.6105 106.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 6 7 3 6 7 3 3 4 4 6 6 2 2 2 2 2 2 2 2 28 28 10 10 15 15 9 9 15 15 9 9 10 10 8 8 13 13 8 8 12 12 8 8 17 17 8 8 11 11 10 10 18 18 10 10 12 12 9 9 25 25 7 7 13 13 8 8 26 26 10 10 27 27 11 11 29 29 17 17 30 30 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 3 3 4 4 4 7 7 7 7 7 7 21 21 21 22 22 22 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 22 22 22 14 28 14 28 14 28 23 32 33 24 34 35 13 16 13 16 12 13 12 13 11 17 11 17 16 26 16 26 5 11 5 11 14 25 14 25 12 18 12 18 19 27 19 27 5 9 5 9 20 29 20 29 7 16 7 16 1 15 1 15 1 14 1 14 20 30 20 30 19 31 19 31 18 31 18 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 45.0758 175.5656 -55.4312 134.7895 8.2386 -117.7304 -86.4908 91.3271 169.185 -12.9971 40.826 -141.3561 -163.0601 -43.0082 78.2569 -67.379 58.3614 173.4821 -22.6703 157.7251 159.4807 -20.1239 0.1204 179.6988 -179.8529 -0.2745 -0.0517 179.9527 179.9178 -0.0778 -0.2263 -179.8917 179.8072 0.1419 179.7729 -0.1392 0.229 -179.683 0.2584 -178.8687 179.7462 0.6191 -0.0392 179.9993 179.957 -0.0045 -179.9933 0.0003 0.0116 -179.9949 -179.8032 0.108 0.1542 -179.9346 -0.007 -179.9996 -179.9601 0.0473 -179.3547 0.2469 -0.2376 179.3641 -2.031 178.8459 178.3482 -0.7749 -178.3389 0.7546 1.3297 -179.5767 -0.0073 179.9912 179.999 -0.0024 0.0113 -179.9851 -179.996 0.0075 -0.0042 179.9922 179.9972 -0.0064 -171.2934 -50.7468 67.2286 69.8042 -169.6492 -51.6737 -55.844 64.7025 -177.322 -164.7046 -44.7142 75.7923 71.3786 -168.631 -48.1245 -52.7756 67.2149 -172.2786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 16471 NPrTT= 82754 LenC2= 13549 LenP2D= 41481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 1.96D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00306 0.00405 0.00529 0.00616 0.00904 0.00998 0.01450 0.01480 0.01592 0.01608 0.01701 0.01748 0.01811 0.01934 0.01970 0.02018 0.02045 0.02076 0.02077 0.02130 0.02171 0.02187 0.02201 0.02245 0.02398 0.02584 0.04985 0.05212 0.05492 0.05568 0.05638 0.05732 0.05749 0.05793 0.05852 0.09388 0.11083 0.11792 0.12042 0.13417 0.13494 0.13933 0.15701 0.15857 0.15978 0.15997 0.16000 0.16000 0.16001 0.16006 0.16020 0.16035 0.16067 0.16199 0.16255 0.18048 0.18286 0.21412 0.21831 0.22000 0.22270 0.22616 0.22654 0.23365 0.23422 0.24090 0.24519 0.24925 0.24998 0.25018 0.25065 0.25167 0.25460 0.29686 0.29803 0.30801 0.30903 0.31359 0.32545 0.32743 0.32884 0.32940 0.33053 0.33390 0.33555 0.33657 0.33840 0.34008 0.34082 0.34226 0.34527 0.34727 0.34752 0.34846 0.34964 0.35239 0.35958 0.36710 0.37192 0.38786 0.39367 0.40335 0.41235 0.41739 0.43241 0.43990 0.44236 0.45785 0.46363 0.47247 0.47537 0.48343 0.48925 0.50813 0.69267 1.03144 RFO step: Lambda=-3.54798075D-08. 1 2 3 0.00179306 0.00000113 0.00000000 0.00000061 0.00000001 0.00000001 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 R40 R41 R42 R43 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 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.71649 3.26557 3.27599 2.99262 3.30185 2.82865 2.82955 2.38248 2.65415 1.93797 2.69472 2.80656 2.65221 2.85262 2.63850 2.70038 2.65635 2.84258 2.65119 2.70320 2.07089 2.69747 2.67070 2.06682 2.68571 2.07023 2.68146 2.06931 2.67655 2.07081 2.06933 2.88261 2.09052 2.09188 2.89190 2.08988 2.08236 2.08989 2.08411 2.08409 2.08995 2.08601 2.08677 1.89318 1.92370 1.84571 2.03233 1.63977 2.10199 2.09767 2.04419 2.21663 2.00760 2.05254 1.89813 2.08493 2.30013 1.89883 2.13724 2.24708 1.88988 2.29869 2.09461 1.90428 2.12394 2.25496 2.22138 2.22815 1.83362 2.07809 2.09634 2.10875 2.12441 2.10453 2.05422 2.06299 2.12950 2.09069 2.07656 2.05773 2.14889 2.06751 2.12046 2.09521 2.06474 2.09841 2.12004 2.11675 2.08316 2.08327 2.09881 2.09580 2.08858 1.84713 1.89865 1.90345 1.95734 1.95123 1.90415 1.95160 1.89695 1.79345 1.94462 1.95766 1.91318 1.91674 1.93128 1.93225 1.89489 1.89520 1.89263 1.91360 1.93639 1.93926 1.88969 1.88363 1.89982 0.88715 3.13100 -0.85419 1.72311 -0.45799 -2.67412 -1.08669 2.18021 -3.01448 0.25242 1.10556 -1.91072 3.11331 -1.06349 1.01159 -1.30904 0.84491 2.87127 0.11733 -3.03344 3.13078 -0.01999 -0.00727 -3.14112 3.13286 -0.00099 0.00351 -3.13890 -3.13637 0.00440 -0.00281 3.13932 3.13693 -0.00413 -3.12509 0.00807 0.00812 3.14128 0.00519 -3.13608 -3.12701 0.01491 0.00170 3.14050 -3.13919 -0.00038 -3.14064 0.00217 0.00005 -3.14032 3.12722 -0.00590 -0.01131 3.13875 0.00056 -3.14144 3.13876 -0.00324 3.12729 -0.00538 -0.01462 3.13589 0.00789 -3.13111 3.14066 0.00166 -3.13657 0.00246 0.00450 -3.13966 0.00008 -3.14109 3.14046 -0.00070 -0.00043 3.14095 3.14158 -0.00023 0.00012 -3.14126 3.14128 -0.00010 3.14133 -1.05021 1.04869 1.07353 -3.11801 -1.01911 -1.07157 1.02007 3.11897 -3.05843 -0.97203 1.14407 1.09798 -3.09880 -0.98271 -1.05426 1.03215 -3.13494 -0.00001 -0.00006 -0.00002 0.00010 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00003 0.00001 0.00002 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00001 -0.00001 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0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00001 -0.00005 0.00009 0.00003 -0.00002 -0.00008 0.00004 -0.00002 0.00003 0.00008 0.00003 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00023 -0.00020 -0.00023 -0.00019 -0.00016 -0.00019 -0.00015 -0.00012 -0.00016 -0.00016 -0.00014 -0.00013 -0.00016 -0.00014 -0.00013 -0.00021 -0.00019 -0.00018 -0.00002 -0.00017 -0.00016 0.00016 -0.00001 -0.00016 -0.00015 0.00003 -0.00005 -0.00001 0.00004 0.00000 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 -0.00006 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00008 0.00005 0.00002 -0.00001 -0.00001 0.00018 0.00010 -0.00015 0.00007 0.00016 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 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-0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00023 0.00021 0.00019 0.00026 0.00025 0.00022 0.00040 0.00038 0.00036 0.00076 0.00074 0.00068 0.00073 0.00072 0.00066 0.00078 0.00076 0.00070 3.71647 3.26540 3.27583 2.99279 3.30184 2.82849 2.82939 2.38252 2.65410 1.93797 2.69475 2.80656 2.65219 2.85257 2.63847 2.70039 2.65634 2.84252 2.65119 2.70323 2.07090 2.69746 2.67069 2.06682 2.68570 2.07023 2.68144 2.06930 2.67655 2.07081 2.06933 2.88261 2.09054 2.09189 2.89193 2.08989 2.08236 2.08988 2.08412 2.08408 2.08993 2.08601 2.08676 1.89323 1.92362 1.84577 2.03235 1.63975 2.10198 2.09784 2.04428 2.21648 2.00767 2.05270 1.89812 2.08494 2.30012 1.89881 2.13722 2.24712 1.88987 2.29870 2.09461 1.90428 2.12394 2.25496 2.22137 2.22812 1.83365 2.07810 2.09626 2.10883 2.12436 2.10458 2.05421 2.06298 2.12948 2.09073 2.07652 2.05776 2.14890 2.06751 2.12045 2.09522 2.06474 2.09838 2.12006 2.11675 2.08318 2.08325 2.09882 2.09581 2.08856 1.84715 1.89863 1.90359 1.95730 1.95119 1.90409 1.95158 1.89699 1.79350 1.94460 1.95762 1.91318 1.91676 1.93124 1.93228 1.89488 1.89520 1.89261 1.91365 1.93633 1.93927 1.88969 1.88366 1.89980 0.88820 3.13207 -0.85315 1.72297 -0.45808 -2.67420 -1.08707 2.17899 -3.01492 0.25114 1.10510 -1.91202 3.11160 -1.06524 1.00984 -1.30888 0.84506 2.87146 0.11544 -3.03522 3.12974 -0.02091 -0.00731 -3.14117 3.13292 -0.00094 0.00356 -3.13891 -3.13644 0.00427 -0.00295 3.13920 3.13691 -0.00412 -3.12500 0.00808 0.00823 3.14132 0.00530 -3.13576 -3.12692 0.01521 0.00167 3.14043 -3.13917 -0.00041 -3.14056 0.00222 0.00008 -3.14033 3.12715 -0.00589 -0.01134 3.13880 0.00057 -3.14142 3.13872 -0.00327 3.12725 -0.00553 -0.01488 3.13552 0.00790 -3.13116 3.14079 0.00173 -3.13655 0.00254 0.00450 -3.13959 0.00006 -3.14111 3.14049 -0.00068 -0.00043 3.14095 3.14157 -0.00023 0.00012 -3.14127 3.14129 -0.00009 3.14156 -1.05000 1.04888 1.07379 -3.11776 -1.01889 -1.07117 1.02046 3.11933 -3.05768 -0.97129 1.14475 1.09871 -3.09809 -0.98205 -1.05348 1.03291 -3.13424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000010 0.007095 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.902901e-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 R40 R41 R42 R43 1 2 2 2 2 3 4 5 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 3 4 6 7 21 22 12 14 28 9 10 15 12 13 11 17 12 18 14 25 16 16 26 19 27 20 29 20 30 31 23 32 33 24 34 35 36 37 38 39 40 41 1.9667 1.7281 1.7336 1.5836 1.7473 1.4969 1.4973 1.2608 1.4045 1.0255 1.426 1.4852 1.4035 1.5095 1.3962 1.429 1.4057 1.5042 1.403 1.4305 1.0959 1.4274 1.4133 1.0937 1.4212 1.0955 1.419 1.095 1.4164 1.0958 1.095 1.5254 1.1063 1.107 1.5303 1.1059 1.1019 1.1059 1.1029 1.1029 1.106 1.1039 1.1043 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 3 3 3 4 4 6 2 2 2 2 14 9 9 10 8 8 12 8 8 11 10 10 12 5 5 9 9 9 14 7 7 13 8 8 16 1 1 14 10 10 19 11 11 20 17 17 20 18 18 19 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 4 6 7 6 7 7 21 22 14 28 28 10 15 15 12 13 13 11 17 17 12 18 18 9 11 11 14 25 25 13 16 16 16 26 26 14 15 15 19 27 27 20 29 29 20 30 30 19 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.4712 110.2198 105.7515 116.444 93.9516 120.4354 120.1874 117.1233 127.0037 115.0269 117.602 108.7546 119.4574 131.7879 108.795 122.4548 128.7484 108.2823 131.7053 120.0124 109.1074 121.6929 129.1994 127.2759 127.6635 105.0586 119.0659 120.1114 120.8227 121.7196 120.5805 117.698 118.2009 122.0114 119.7877 118.9782 117.8994 123.1222 118.4598 121.4933 120.0468 118.301 120.2298 121.4692 121.281 119.3564 119.3626 120.2529 120.0804 119.6667 105.8326 108.7847 109.0594 112.1471 111.7973 109.0996 111.8187 108.6874 102.7573 111.4183 112.1655 109.6173 109.8208 110.6541 110.7095 108.569 108.5868 108.4396 109.6414 110.9473 111.1115 108.2712 107.9241 108.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 6 7 3 6 7 3 3 4 4 6 6 2 2 2 2 2 2 2 2 28 28 10 10 15 15 9 9 15 15 9 9 10 10 8 8 13 13 8 8 12 12 8 8 17 17 8 8 11 11 10 10 18 18 10 10 12 12 9 9 25 25 7 7 13 13 8 8 26 26 10 10 27 27 11 11 29 29 17 17 30 30 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 3 3 4 4 4 7 7 7 7 7 7 21 21 21 22 22 22 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 21 21 21 22 22 22 14 28 14 28 14 28 23 32 33 24 34 35 13 16 13 16 12 13 12 13 11 17 11 17 16 26 16 26 5 11 5 11 14 25 14 25 12 18 12 18 19 27 19 27 5 9 5 9 20 29 20 29 7 16 7 16 1 15 1 15 1 14 1 14 20 30 20 30 19 31 19 31 18 31 18 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 50.8298 179.3929 -48.9412 98.7268 -26.2408 -153.2159 -62.2627 124.9169 -172.7168 14.4628 63.344 -109.4764 178.3793 -60.9333 57.9598 -75.0024 48.4096 164.5118 6.7223 -173.8036 179.3804 -1.1454 -0.4166 -179.9731 179.4997 -0.0568 0.2013 -179.8458 -179.701 0.2519 -0.1609 179.8699 179.7328 -0.2364 -179.0547 0.4621 0.4655 179.9823 0.2974 -179.6843 -179.1643 0.854 0.0973 179.9376 -179.8621 -0.0217 -179.9455 0.1246 0.0028 -179.9271 179.1764 -0.338 -0.6483 179.8374 0.0322 -179.991 179.8375 -0.1857 179.1807 -0.308 -0.8378 179.6735 0.452 -179.3996 179.9468 0.0952 -179.7122 0.1409 0.2577 -179.8892 0.0044 -179.9712 179.9354 -0.0402 -0.0245 179.9632 179.999 -0.0133 0.0066 -179.9812 179.9822 -0.0056 179.9851 -60.1724 60.0854 61.5087 -178.6488 -58.391 -61.3966 58.4459 178.7037 -175.2354 -55.6932 65.5503 62.9094 -177.5484 -56.3049 -60.4046 59.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 393.0639609999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609884 0.000000 4.939268 1.630035 0.000000 4.949813 1.652022 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1.00404 0.48864 0.41620 0.23508 1.13227 0.85949 0.92529 0.94718 1.11488 1.23372 1.11417 0.36460 0.46794 0.39306 1.13244 0.85919 0.97659 0.83758 1.33127 1.03125 1.04237 0.37093 0.26887 0.25409 1.13251 0.85914 0.95403 1.00884 1.18281 1.16620 1.06010 0.46635 0.42655 0.35014 1.15912 0.83116 0.79324 0.88327 0.94455 1.00718 1.16699 0.22573 0.35763 0.52433 1.17428 0.81372 0.75214 0.43315 0.91258 0.85381 0.86690 -0.10144 0.01340 -0.01642 1.17431 0.81364 0.74869 0.48704 0.93710 0.83693 0.84908 -0.12683 0.04681 -0.00607 1.17433 0.81369 0.75610 0.42881 0.92512 0.84004 0.85420 -0.10429 0.03170 -0.00261 1.17430 0.81370 0.75099 0.45452 0.92473 0.84849 0.85774 -0.02785 0.01589 -0.02497 1.17453 0.81359 0.79185 0.30567 0.93201 0.78231 0.79904 0.40675 0.14999 0.14224 1.17429 0.81386 0.74628 0.63190 0.94935 0.84295 0.85169 0.11243 0.21465 0.20995 1.17435 0.81397 0.76209 0.26114 0.82663 0.87425 0.87865 -0.09304 -0.07860 -0.19183 1.17430 0.81395 0.74875 0.53733 0.90886 0.86160 0.87825 0.13233 0.16800 0.16567 1.17439 0.81387 0.73491 0.75784 0.92021 0.83609 0.82005 0.28584 0.14677 0.08379 1.17431 0.81401 0.74948 0.54483 0.92201 0.85286 0.86755 0.03260 0.22626 0.22281 1.17436 0.81395 0.75429 0.57235 0.92743 0.84001 0.85882 0.06212 0.21120 0.21169 1.17441 0.81408 0.75902 0.51324 0.93696 0.82815 0.84454 0.10658 0.13095 0.11706 1.17438 0.81413 0.75521 0.51558 0.93883 0.83550 0.84815 0.12158 0.12836 0.10370 1.17441 0.81420 0.74941 0.61343 0.95195 0.92059 0.71503 0.15589 0.11349 0.02784 1.17443 0.81425 0.75166 0.58495 0.88223 0.92925 0.76804 0.13804 0.11946 0.09870 1.17420 0.81434 0.72790 0.67340 0.93252 0.88278 0.91400 0.22363 0.14668 0.18371 1.17419 0.81439 0.72657 0.67792 0.92661 0.88464 0.92753 0.19628 0.13661 0.20638 0.49834 0.15679 0.51438 0.22314 0.51982 0.23048 0.47045 0.18166 0.51493 0.20613 0.51790 0.24874 0.51811 0.24348 0.51177 0.24470 0.51427 0.25570 0.51422 0.26010 0.51273 0.26502 0.51170 0.27854 0.50801 0.25066 0.51106 0.25835 0.51003 0.26685 0.50916 0.26034 0.50458 0.21988 -1.2933 3.6626 -3.5812 5.2832 -114.6887 -161.0801 -156.1190 -3.8423 -0.2699 4.3269 29.2739 -17.1175 -12.1564 -3.8423 -0.2699 4.3269 137.2346 -88.8339 76.6451 40.3651 -6.4570 41.0443 10.5921 -20.2003 21.0614 -30.2576 -10223.9179 -1714.5340 -2292.9662 -152.1435 -574.2470 -81.8486 376.9490 -440.0061 409.3316 -2255.5746 -2212.9538 -662.6150 71.9152 -170.6730 -6.5535 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 0 0 393.0639609999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836072 0.000000 5.753715 1.728067 0.000000 4.977922 1.733580 2.808876 0.000000 7.181360 5.767207 5.269197 7.444905 0.000000 5.809223 1.583627 2.717676 2.821047 5.709905 0.000000 3.136770 1.747263 2.771005 2.544743 5.558874 2.892086 0.000000 4.222686 5.514789 5.680606 6.778438 3.606083 5.991138 4.260855 0.000000 4.739272 4.612321 4.598426 6.083702 2.484658 4.960358 3.733525 1.425982 0.000000 5.546609 6.875432 6.893941 8.216597 3.610345 7.231363 5.721102 1.485167 2.366637 0.000000 6.581260 6.956089 6.756835 8.468173 2.483904 7.140016 6.115218 2.362035 2.391925 1.428979 0.000000 6.228657 5.676170 5.392888 7.271240 1.260756 5.800573 5.090857 2.387296 1.509539 2.389965 1.504230 0.000000 4.265583 3.216818 3.327789 4.710872 3.148207 3.679659 2.476197 2.473821 1.396236 3.703596 3.762411 2.620416 0.000000 2.936936 2.824823 3.414939 3.931000 4.559657 3.643209 1.404517 2.856806 2.436459 4.317781 4.775230 3.887198 1.430471 0.000000 2.909693 5.320625 5.752406 6.292415 4.871645 5.988306 3.770689 1.403490 2.443695 2.636951 3.742357 3.715018 2.865790 2.497922 0.000000 1.966682 4.122383 4.757389 4.932528 5.222243 4.941725 2.459715 2.416982 2.772622 3.860817 4.721038 4.265463 2.445821 1.427441 1.413274 0.000000 6.138598 8.149815 8.221926 9.398858 4.881577 8.539566 6.867557 2.638086 3.747844 1.405678 2.455065 3.721539 5.039174 5.471061 3.355619 4.741185 0.000000 7.919772 8.269110 7.973094 9.819534 3.162556 8.366763 7.503697 3.702375 3.771252 2.473206 1.402951 2.626513 5.113123 6.174584 5.036591 6.097830 2.869240 0.000000 7.558648 9.300455 9.251154 10.639533 5.247602 9.593115 8.132222 3.872024 4.740101 2.428956 2.797730 4.285051 6.111738 6.727840 4.749992 6.112744 1.421215 2.458600 0.000000 8.341810 9.358766 9.149500 10.831723 4.558171 9.524069 8.411529 4.287784 4.756697 2.826624 2.422680 3.871896 6.148978 7.028570 5.440024 6.686370 2.473129 1.418968 1.416372 0.000000 5.680314 2.797875 1.496855 3.297112 5.842893 4.110571 3.221191 5.872927 4.989648 7.066148 7.049372 5.833738 3.878878 3.776493 5.827867 4.869663 8.300266 8.255399 9.350100 9.336774 0.000000 6.296009 2.759374 3.729469 1.497333 8.471223 3.184368 3.923833 8.116535 7.337418 9.533912 9.700074 8.432172 5.947000 5.288041 7.676832 6.323025 10.746014 11.022170 11.960942 12.090568 4.381029 0.000000 6.998023 4.062829 2.411093 4.697123 5.800013 5.105942 4.602773 6.509492 5.519044 7.488187 7.241014 6.019026 4.636536 4.905043 6.719515 5.983193 8.727337 8.282446 9.611622 9.421407 1.525414 5.586087 0.000000 7.483877 3.379928 3.678726 2.507432 8.691175 3.723021 4.841786 8.859270 7.918211 10.211916 10.206978 8.842175 6.531123 6.120428 8.588787 7.295403 11.492855 11.465000 12.631303 12.625039 4.266629 1.530329 5.133302 0.000000 5.139770 2.823844 2.668098 4.486707 2.966576 3.076411 2.742218 3.461026 2.164637 4.527164 4.284778 2.899963 1.095870 2.203092 3.961394 3.451565 5.912471 5.523462 6.862176 6.707173 3.507264 5.567048 4.111163 5.949422 0.000000 2.983079 6.270159 6.760219 7.090856 5.790209 6.967631 4.633984 2.189379 3.451286 2.978377 4.301050 4.576377 3.959164 3.476888 1.093714 2.174705 3.225248 5.450843 4.641575 5.580056 6.736791 8.480120 7.644609 9.467708 5.054892 0.000000 5.716201 8.386125 8.589971 9.484689 5.793808 8.871101 6.948533 2.971195 4.296120 2.187472 3.459241 4.576882 5.444087 5.599963 3.215809 4.624556 1.095521 3.964637 2.186136 3.460970 8.592160 10.860005 9.148520 11.709579 6.419570 2.733817 0.000000 2.579541 2.370806 3.524564 2.456593 6.514634 3.531869 1.025531 4.806315 4.523300 6.291230 6.855071 5.953548 3.382939 2.087848 4.036036 2.625552 7.316366 8.256584 8.648288 9.062704 3.757256 3.830076 5.232702 4.946590 3.757579 4.717420 7.250000 0.000000 8.741472 8.553311 8.128650 10.173083 2.991875 8.539153 7.992090 4.530262 4.300921 3.462845 2.171243 2.913261 5.530459 6.736792 5.913490 6.852745 3.964150 1.095029 3.459385 2.198833 8.480290 11.301088 8.352685 11.623689 5.739610 6.428236 5.059599 8.821793 0.000000 8.183743 10.285906 10.274885 11.569960 6.337088 10.604774 9.042945 4.796256 5.773949 3.421702 3.893505 5.379621 7.125248 7.643726 5.502112 6.902900 2.178919 3.446324 1.095825 2.174635 10.323030 12.909982 10.600281 13.625045 7.915832 5.206535 2.506978 9.491739 4.361271 0.000000 9.427283 10.375741 10.110281 11.877069 5.312391 10.491610 9.479684 5.381399 5.795499 3.921520 3.420116 4.793725 7.178818 8.103918 6.529663 7.781409 3.458636 2.184076 2.177282 1.095042 10.298892 13.117978 10.292191 13.611707 7.675396 6.632408 4.355051 10.147460 2.539505 2.495692 0.000000 5.850598 3.036009 2.128573 2.910139 6.920715 4.432528 3.548822 6.714892 5.928828 7.978791 8.061839 6.872420 4.753055 4.389932 6.488958 5.395335 9.171406 9.299366 10.281605 10.344372 1.106256 3.868230 2.196136 3.694438 4.436347 7.327139 9.375301 3.823270 9.559904 11.227001 11.325242 0.000000 4.823715 3.017553 2.132637 3.585182 5.543843 4.431035 2.795488 5.033412 4.337147 6.246884 6.387506 5.315930 3.343451 3.093887 4.893860 3.992584 7.410732 7.632752 8.510466 8.613078 1.106976 4.897262 2.192331 5.070134 3.281554 5.748283 7.632717 3.287961 7.975760 9.443677 9.603442 1.802944 0.000000 6.475972 2.883141 4.118217 2.127485 8.377784 2.757244 4.089249 8.117626 7.314806 9.504814 9.635717 8.365031 5.952322 5.368842 7.728038 6.417186 10.722184 10.936047 11.912083 12.013864 5.044220 1.105917 6.229899 2.191121 5.545645 8.543313 10.860377 4.067079 11.193825 12.865612 13.028285 4.714735 5.514901 0.000000 6.375906 3.624608 4.622359 2.045718 9.390968 4.172624 4.463455 8.719454 8.072548 10.174032 10.459336 9.259294 6.702129 5.864654 8.125867 6.728478 11.319818 11.812109 12.589221 12.816644 5.042266 1.101935 6.303574 2.197409 6.445162 8.832182 11.338918 4.121145 12.156566 13.496873 13.865877 4.366181 5.462921 1.804329 0.000000 7.287466 4.931884 3.388698 5.354122 6.487385 6.106293 5.250298 6.946856 6.109649 7.873965 7.704628 6.617114 5.345142 5.506070 7.087753 6.409274 9.019477 8.706342 9.891501 9.757875 2.166564 6.286043 1.105923 5.832204 4.975138 7.922303 9.386601 5.758909 8.817160 10.828476 10.610011 2.546734 2.541222 7.035958 6.875999 0.000000 7.102569 4.305281 2.656282 5.278923 4.842771 5.162451 4.733608 5.942045 4.871732 6.775739 6.381105 5.156840 4.177224 4.745501 6.365150 5.820440 8.033160 7.341144 8.815695 8.518780 2.174855 6.226706 1.102865 5.856447 3.607791 7.324302 8.555527 5.504623 7.343279 9.824422 9.348764 3.108827 2.533591 6.730022 7.029749 1.793372 0.000000 7.835263 4.323127 2.656369 4.854407 6.363520 5.168894 5.215227 7.412802 6.322971 8.389996 8.046596 6.740829 5.367404 5.673636 7.653893 6.855513 9.671593 9.050380 10.524879 10.254579 2.175546 5.465980 1.102853 4.729856 4.678573 8.613170 10.131747 5.842538 9.027480 11.538204 11.098190 2.538982 3.106945 6.102279 6.227585 1.793563 1.789424 0.000000 8.410099 4.372232 4.731643 3.456545 9.626319 4.469179 5.845375 9.883070 8.929754 11.233248 11.206854 9.824998 7.543142 7.137985 9.605290 8.299951 12.518462 12.451433 13.652488 13.628381 5.347353 2.168601 6.125007 1.105954 6.931863 10.474033 12.734750 5.898722 12.580489 14.649827 14.607085 4.746056 6.172246 2.546661 2.539430 6.806494 6.850491 5.614341 0.000000 7.546648 3.758542 3.719097 2.745444 8.945052 4.450208 5.043332 9.022600 8.125288 10.375112 10.402121 9.066625 6.760704 6.308018 8.717300 7.427089 11.632305 11.661714 12.779229 12.798646 3.910466 2.183644 4.693706 1.103870 6.227768 9.567568 11.825341 5.095613 11.839001 13.758810 13.787482 3.132390 4.748978 3.109173 2.550252 5.225030 5.565536 4.284725 1.790855 0.000000 7.648654 3.083712 3.120887 2.825116 7.914820 3.188375 4.742280 8.474624 7.408489 9.753234 9.609956 8.189241 6.053857 5.879787 8.375653 7.172258 11.083620 10.810471 12.146197 12.030339 3.959253 2.186014 4.643766 1.104269 5.330788 9.327283 11.396987 5.071768 10.886426 13.172735 12.980948 3.643281 4.849938 2.526312 3.114252 5.479414 5.231965 4.151566 1.787247 1.796017 0.000000 0.2617840 0.1036791 0.0815508 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= 271 271 271 271 271 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16471 NPrTT= 82754 LenC2= 13584 LenP2D= 41552. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 1.99D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1366.27250313577 -1365.61042495856 0.662078177213 -1366.05705161749 -0.446626658928 -1364.04585384940 2.011197768088 -1366.76318239217 -2.717328542766 -1366.80443763797 -0.041255245803 -1366.87481702975 -0.070379391781 -1366.87744955132 -0.002632521564 -1366.87856078447 -0.001111233157 -1366.87884548884 -0.000284704372 -1366.87887845906 -0.000032970218 -1366.87888131418 -0.000002855121 -1366.87888208043 -0.000000766242 -1366.87888213926 -0.000000058834 -1366.87888214729 -0.000000008034 -1366.87888214833 -0.000000001032 -1366.87888214846 -0.000000000130 -1366.87888214845 0.000000000002 -1366.87888215 18 1.353592025113e+03 -7.459583979192e+03 2.608920792324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=819192696. IVT= 262295 IEndB= 262295 NGot= 939524096 MDV= 131784411 LenX= 131784411 LenY= 131703881 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.08842958e-01 1.44098078e+00 -1.40894615e+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 40 41 35 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004536710 0.018551859 -0.019796774 0.011892333 0.067588667 -0.077217179 -0.002753703 -0.028627768 -0.017226855 -0.018031499 0.014140887 -0.008999923 -0.022943982 -0.057332063 0.063437628 0.027846430 -0.057825215 0.110587024 -0.003962373 0.001504996 0.007072089 0.003102566 -0.012359819 0.013257050 0.023166662 0.001813243 -0.003935828 -0.012024539 -0.006532084 0.007605420 -0.008760938 0.007145663 -0.007620892 0.017179412 0.054974146 -0.060605530 -0.018729167 -0.001747414 0.003075454 -0.007235761 -0.002652894 0.003871334 -0.000196240 0.008461562 -0.007951463 0.007661888 -0.004430098 0.004697027 0.006391715 0.004592590 -0.005150695 0.008299131 -0.007015824 0.007400585 0.006037579 0.009525068 -0.010549393 0.006839796 -0.009471121 0.010036354 -0.001232655 -0.006394107 -0.015794536 -0.018029648 0.017413727 0.001870027 -0.001517154 -0.005855714 -0.005459446 -0.001092975 -0.011561275 0.009596887 0.000403780 0.003338573 -0.003230397 0.000484815 0.001856816 -0.002367555 0.000329797 0.004099072 -0.004451792 0.001918491 -0.012198780 0.005347914 -0.000531473 -0.002098521 0.002315719 0.003421356 0.000809061 -0.001008013 0.004356528 -0.000892645 0.000776203 0.002143870 0.000011176 -0.000652813 -0.002502788 0.001782099 -0.001515163 -0.001267500 -0.000310979 0.001815538 0.000732789 -0.001539288 0.008287400 -0.001597994 0.002480198 -0.006261489 0.003400463 0.000916596 -0.000449630 -0.003699739 0.001025394 0.002228429 -0.004076357 0.003903850 0.003261631 -0.002517105 0.000778789 -0.004802223 0.001630896 0.002131572 -0.001492119 0.110587024 0.019939592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1366.92030257390 -1366.92032364300 -0.000021069093 -1366.92032088692 0.000002756075 -1366.92032395719 -0.000003070269 -1366.92032401097 -0.000000053781 -1366.92032402465 -0.000000013682 -1366.92032402517 -0.000000000520 -1366.92032402513 0.000000000040 -1366.92032402519 -0.000000000059 -1366.92032403 9 1.352010659547e+03 -7.403154395376e+03 2.581634784285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=819192696. IVT= 262295 IEndB= 262295 NGot= 939524096 MDV= 131784411 LenX= 131784411 LenY= 131703881 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= 40186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 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 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 V V V V V V V V -76.520973 -18.803804 -18.799145 -18.765700 -18.752878 -14.047666 -9.996519 -9.989975 -9.982746 -9.966853 -9.965227 -9.939016 -9.935963 -9.935780 -9.932413 -9.929153 -9.928048 -9.925555 -9.925203 -9.922617 -9.922419 -9.899877 -9.897651 -6.490134 -4.706955 -4.705967 -4.705811 -0.978602 -0.956562 -0.938344 -0.891343 -0.875054 -0.825812 -0.796244 -0.773040 -0.733979 -0.710839 -0.702752 -0.695358 -0.692128 -0.668106 -0.621837 -0.607935 -0.584241 -0.574419 -0.563230 -0.546110 -0.534611 -0.526882 -0.491229 -0.482462 -0.468309 -0.464564 -0.442634 -0.432400 -0.432282 -0.422978 -0.416242 -0.409547 -0.405690 -0.399946 -0.396138 -0.394393 -0.389716 -0.374923 -0.368984 -0.366371 -0.362038 -0.354185 -0.348380 -0.340889 -0.336806 -0.333319 -0.332220 -0.326669 -0.318718 -0.316549 -0.305991 -0.298934 -0.295936 -0.280356 -0.269522 -0.260896 -0.254423 -0.248438 -0.246281 -0.244607 -0.241482 -0.211954 -0.199181 -0.124524 -0.078361 -0.067157 -0.052951 -0.049738 -0.019715 -0.002490 -0.000477 0.023619 0.035161 0.039309 0.043040 0.054147 0.071774 0.079255 0.085866 0.092726 0.094897 0.099155 0.102897 0.110009 0.112510 0.116125 0.117402 0.125762 0.128425 0.140578 0.147296 0.153012 0.157460 0.159252 0.163833 0.170302 0.172644 0.179311 0.182523 0.185933 0.189250 0.193806 0.196414 0.206205 0.213599 0.225397 0.235416 0.246097 0.248907 0.252919 0.255574 0.264148 0.266507 0.269609 0.270342 0.274486 0.277941 0.283725 0.288886 0.292233 0.293259 0.301641 0.309852 0.315638 0.324272 0.326548 0.335749 0.342566 0.344358 0.346005 0.350437 0.356899 0.362609 0.366723 0.369915 0.374464 0.381910 0.382685 0.388532 0.394642 0.399711 0.410613 0.416823 0.423638 0.428723 0.434385 0.437696 0.444345 0.452836 0.462283 0.470273 0.472748 0.485402 0.494116 0.512191 0.522248 0.523716 0.528949 0.535135 0.541269 0.548880 0.577637 0.581372 0.590621 0.596050 0.605377 0.620620 0.627191 0.639322 0.659642 0.676328 0.684081 0.708180 0.735829 0.740460 0.761584 0.767693 0.777450 0.780852 0.787061 0.800419 0.813974 0.833589 0.841603 0.842106 0.872035 0.873001 0.882116 0.900681 0.907766 0.924466 0.929390 0.951387 0.958195 0.963373 0.978858 0.998677 1.002033 1.022927 1.024079 1.047420 1.055531 1.069021 1.073478 1.076164 1.079118 1.090578 1.120583 1.129065 1.133835 1.142840 1.149835 1.171840 1.175171 1.201878 1.214642 1.235262 1.242017 1.262023 1.272927 1.359976 1.423009 1.454150 1.458395 1.547314 1.572560 1.708218 1.762750 4.661004 4.700589 4.811951 6.261630 8.072320 22.229988 22.427443 22.465283 22.488432 22.490062 22.564932 22.588103 22.594079 22.603632 22.612988 22.625628 22.665222 22.692683 22.717866 22.735976 22.776075 22.804198 31.521418 41.439482 41.487333 41.539400 41.548794 166.628973 106.133439 29.117831 29.117500 29.116750 29.118323 22.044770 15.954418 15.956649 15.956493 15.960450 15.960087 15.953548 15.952903 15.951451 15.952700 15.950902 15.956075 15.954552 15.954223 15.951415 15.956074 15.956773 15.956521 15.609331 14.675048 14.676804 14.673190 2.449177 2.651759 2.654379 2.599666 2.101963 1.560053 1.336656 1.100354 1.449241 1.620603 1.603304 1.561226 1.603017 1.731709 1.633978 1.766869 1.660913 1.540980 1.475267 1.628044 1.560649 1.540925 1.406659 1.594980 1.538362 1.471689 1.442353 1.253718 1.204452 1.458314 1.337022 1.400096 1.358836 1.188092 1.397481 1.340139 1.645375 2.018392 1.209340 1.623290 1.449863 1.247720 1.368739 1.553012 1.370387 1.330673 1.372518 1.409314 1.591661 1.496113 1.555684 1.775959 1.034837 0.851879 2.063572 2.199835 1.699313 2.235831 1.596639 1.575497 1.165944 2.343954 1.478842 1.741497 1.433675 1.518932 3.330701 1.532817 1.636456 2.533253 1.795559 1.539636 1.386760 0.486558 0.415858 2.113298 1.775286 1.425063 1.231920 1.371353 1.510731 1.594719 1.355354 1.401969 1.243955 1.184129 1.824978 1.241068 1.503480 1.402636 1.216586 1.364708 1.248670 1.241637 1.317874 1.126518 1.169215 1.182597 1.183763 1.628474 1.353246 1.512628 1.795119 1.196833 1.721112 1.417536 1.302193 1.516646 1.421526 1.271030 1.709088 1.402929 1.380648 1.452326 1.443464 1.563788 1.723269 1.700706 1.335884 1.474505 1.399125 1.728259 1.591159 1.713507 1.570388 1.688448 1.584986 1.839446 1.930994 1.872173 2.225830 1.645781 1.813445 2.024260 1.607373 1.799925 1.866124 1.770191 2.139961 2.049638 2.059293 2.307201 1.931640 2.066148 1.761840 1.877352 1.908660 1.851311 2.026860 1.623987 2.096398 1.853534 1.780397 2.246565 1.741105 2.017785 2.255514 2.079520 2.009901 2.022810 2.272102 2.147842 2.426645 2.441044 2.547695 2.177785 2.902544 3.209803 2.869246 2.458282 2.397643 2.561421 2.443610 2.620429 2.417798 2.654118 2.692941 2.599348 2.584707 2.540605 2.634539 2.554237 2.572114 2.532854 2.513163 2.871542 2.598461 2.873786 2.892139 3.015858 2.819342 2.842064 2.878060 2.837140 2.789180 2.838085 2.938151 2.923281 2.841699 2.932950 2.892861 2.707255 2.592280 2.660178 2.612992 2.662140 2.757364 2.773721 2.831513 2.762177 2.884456 2.927702 2.762198 2.971092 2.929482 2.923359 3.068032 2.834597 2.824715 2.771406 2.923274 3.168054 3.080491 3.749846 4.845223 4.945417 5.166480 5.217303 11.468223 11.510077 11.482725 25.443643 3.587227 57.410450 57.406181 57.405826 57.409112 57.406352 57.407669 57.406468 57.407928 57.381354 57.386065 57.397413 57.400655 57.389227 57.387892 57.404118 57.387379 57.384251 80.071142 105.851170 105.847625 105.842691 105.842010 431.490449 1.352010659547D+03 PT9662.800S Fri Mar 2 20:45:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br P O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.028462 1.458817 -0.480180 -0.552594 -0.104575 -0.606672 -0.893188 0.297872 0.239297 0.282920 0.212454 -0.297980 -0.547349 0.772388 -0.389031 -0.573766 -0.406700 -0.426222 -0.224996 -0.235412 -0.236246 -0.261011 -0.673147 -0.671117 0.344870 0.262480 0.249697 0.347891 0.278936 0.233359 0.238416 0.243531 0.230033 0.225685 0.222248 0.209766 0.241322 0.230584 0.223123 0.230499 0.275538 0.00000 -14.04767 -9.99652 -9.98997 -9.98275 -9.96685 -9.96523 -9.93902 -9.93596 -9.93578 -9.93241 -9.92915 -9.92805 -9.92556 -9.92520 -9.92262 -9.92242 -9.89988 -9.89765 -6.49013 -4.70696 -4.70597 -4.70581 -0.97860 -0.95656 -0.93834 -0.89134 -0.87505 -0.82581 -0.79624 -0.77304 -0.73398 -0.71084 -0.70275 -0.69536 -0.69213 -0.66811 -0.62184 -0.60794 -0.58424 -0.57442 -0.56323 -0.54611 -0.53461 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21474 0.78997 1.30098 1.04005 1.31763 0.47496 0.26695 0.51571 0.02064 0.01296 0.01949 0.74224 1.22732 0.95412 1.02661 1.03681 0.22331 1.82857 1.82798 1.83226 0.16582 0.16613 0.16394 0.54479 0.53443 0.59753 0.33852 0.28809 0.12008 1.13248 0.85930 0.94017 0.97254 1.30274 1.08628 0.99747 0.52370 0.40901 0.27038 1.13244 0.85936 0.93825 0.95665 0.99424 1.21632 1.18385 0.30059 0.48981 0.46741 1.13255 0.85910 0.98051 0.86315 1.31749 1.07638 0.96377 0.38507 0.24559 0.32281 1.13274 0.85899 0.96958 1.00992 1.18078 1.19604 0.93223 0.48126 0.47257 0.33391 1.15911 0.83115 0.79412 0.88849 0.94744 1.02057 1.15237 0.24531 0.36878 0.49756 1.17430 0.81374 0.75081 0.45442 0.90519 0.90463 0.81069 -0.10828 -0.13964 0.14811 1.17432 0.81367 0.74830 0.49426 0.92673 0.88829 0.80200 -0.12808 -0.12729 0.15797 1.17435 0.81372 0.75442 0.45027 0.91531 0.89921 0.78998 -0.10516 -0.13058 0.15359 1.17432 0.81374 0.74953 0.47191 0.91282 0.89816 0.80770 -0.02658 -0.18098 0.16384 1.17460 0.81362 0.78937 0.35105 0.91902 0.84946 0.70721 0.40118 0.14163 0.16527 1.17430 0.81390 0.74654 0.61576 0.93900 0.89738 0.79865 0.15617 0.20230 0.21991 1.17437 0.81401 0.76302 0.27251 0.82321 0.91634 0.83077 -0.10166 -0.35538 0.07700 1.17433 0.81397 0.74980 0.54989 0.90059 0.92432 0.80392 0.12695 0.12276 0.20866 1.17447 0.81391 0.73512 0.76898 0.91158 0.76832 0.85161 0.27534 -0.00834 0.24130 1.17436 0.81403 0.74936 0.55879 0.91001 0.91869 0.79177 0.03237 0.21464 0.23358 1.17439 0.81398 0.75472 0.58157 0.91482 0.92907 0.76372 0.06831 0.20378 0.21255 1.17445 0.81411 0.75946 0.52552 0.93131 0.89362 0.76475 0.11080 0.03224 0.21114 1.17441 0.81415 0.75527 0.52944 0.93139 0.89264 0.77903 0.11164 0.04098 0.20374 1.17446 0.81420 0.75041 0.61101 0.97448 0.93809 0.65398 0.17828 0.09299 0.02556 1.17447 0.81423 0.75121 0.60431 0.72617 0.93811 0.89895 0.06635 0.12341 0.15859 1.17422 0.81436 0.72699 0.68236 0.94089 0.85871 0.91900 0.23884 0.11208 0.19470 1.17423 0.81442 0.72805 0.67649 0.91271 0.87766 0.93000 0.19030 0.13498 0.21399 0.50620 0.16965 0.51184 0.22469 0.51545 0.23811 0.47465 0.16191 0.51225 0.20736 0.51515 0.25339 0.51483 0.24831 0.51447 0.26044 0.51461 0.25657 0.51093 0.24580 0.51453 0.25678 0.50653 0.28490 0.50743 0.25018 0.50822 0.25791 0.50623 0.27313 0.50860 0.26958 0.50763 0.23614 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 40 41 Br P O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.025927 1.381457 -0.494066 -0.538925 -0.146434 -0.568017 -0.904898 0.286025 0.249818 0.284879 0.215527 -0.312416 -0.563913 0.785803 -0.375191 -0.532290 -0.397600 -0.416900 -0.217390 -0.232707 -0.213466 -0.255807 -0.662148 -0.652830 0.324142 0.263465 0.246430 0.363448 0.280390 0.231452 0.236858 0.225097 0.228815 0.243268 0.228690 0.208568 0.242387 0.233869 0.220634 0.221823 0.256226 0.00000 -1.68368144e-01 1.04881542e+00 -1.84605415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4279 2.6658 -4.6922 5.4135 -110.4633 -158.3039 -165.0776 0.1056 4.0292 4.4924 34.1517 -13.6890 -20.4626 0.1056 4.0292 4.4924 109.8164 -159.9622 19.4821 48.8296 -39.4566 -1.6266 43.9149 -62.5393 -2.8895 -29.9748 -9715.9436 -3058.5601 -1106.3951 104.8125 -30.6543 321.8820 173.6851 311.6844 210.9397 -2367.2954 -2258.1389 -688.2555 62.4378 60.3344 137.3844 0 -1366.920324 6.281E-9 2.026E-5 25.3909245,-10.1774461,-15.2134784,0.0785092,2.9955983,3.3400015 C01 [X(C17H17Br1N1O4P1)] -0.1683681 1.0488154 -1.8460541 @ 0.000001213 -0.000014266 -0.000009973 0.000006260 -0.000028792 -0.000150872 -0.000031725 0.000051747 -0.000001976 -0.000013077 -0.000001579 0.000026090 -0.000000917 0.000004704 0.000001587 0.000001884 -0.000010999 0.000097812 0.000003506 0.000016888 -0.000001196 -0.000000746 0.000020645 -0.000015226 -0.000023148 -0.000026477 0.000014982 0.000007978 0.000010820 0.000000431 -0.000014973 -0.000014577 0.000010210 0.000015436 0.000025009 0.000016422 0.000010238 0.000006126 -0.000003062 -0.000011158 0.000010898 -0.000012200 0.000003811 -0.000013228 -0.000001632 0.000003691 -0.000001222 -0.000008387 -0.000000623 -0.000003570 0.000003152 0.000006433 0.000006996 0.000004415 -0.000004054 -0.000001083 0.000004583 -0.000008229 0.000001743 0.000010266 0.000022229 -0.000012611 0.000048249 0.000032233 0.000006823 -0.000023138 -0.000000644 -0.000000179 -0.000004391 -0.000009981 0.000005521 -0.000005003 0.000005895 -0.000002352 0.000006165 0.000002066 -0.000003973 -0.000005221 -0.000000638 -0.000004893 -0.000001214 -0.000004238 -0.000004494 -0.000014221 -0.000002737 0.000005627 0.000013563 -0.000000104 -0.000003452 0.000004241 -0.000000752 0.000004268 0.000011161 -0.000001203 -0.000007336 -0.000001923 -0.000001664 -0.000002139 -0.000009599 -0.000000953 0.000004850 -0.000009021 -0.000004097 -0.000000368 -0.000016557 0.000003374 -0.000012490 0.000012452 0.000002920 -0.000006447 0.000011193 0.000004698 -0.000006593 0.000007666 0.000001829 0.000003126 -0.000006873 0.000002000 -0.000003825 -0.000002183 -0.000002032 0.000001155 -0.000000773 393.0639609999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000267208 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17BrNO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.0639609999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24492.inp" -scrdir="/scratch/" chk=000267208-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 000267208 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 79 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000249 0.000059 0.088147 0.026874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.384862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.5886468005 283 651 283 90 90 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 41 41 41 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 0 0 393.0639609999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836072 0.000000 5.753715 1.728068 0.000000 4.977922 1.733580 2.808876 0.000000 7.181360 5.767207 5.269198 7.444905 0.000000 5.809223 1.583627 2.717676 2.821047 5.709905 0.000000 3.136770 1.747263 2.771005 2.544742 5.558874 2.892085 0.000000 4.222686 5.514788 5.680606 6.778438 3.606083 5.991137 4.260855 0.000000 4.739272 4.612321 4.598427 6.083702 2.484658 4.960358 3.733526 1.425982 0.000000 5.546609 6.875433 6.893941 8.216597 3.610345 7.231363 5.721103 1.485167 2.366637 0.000000 6.581260 6.956088 6.756834 8.468172 2.483905 7.140015 6.115218 2.362034 2.391924 1.428978 0.000000 6.228658 5.676170 5.392889 7.271240 1.260755 5.800573 5.090858 2.387297 1.509540 2.389966 1.504231 0.000000 4.265583 3.216818 3.327788 4.710872 3.148207 3.679659 2.476197 2.473820 1.396237 3.703596 3.762411 2.620417 0.000000 2.936936 2.824822 3.414939 3.930999 4.559657 3.643208 1.404516 2.856806 2.436460 4.317782 4.775230 3.887199 1.430471 0.000000 2.909693 5.320624 5.752405 6.292414 4.871645 5.988305 3.770688 1.403490 2.443695 2.636951 3.742357 3.715018 2.865790 2.497922 0.000000 1.966682 4.122382 4.757388 4.932527 5.222243 4.941725 2.459715 2.416982 2.772622 3.860818 4.721038 4.265464 2.445821 1.427441 1.413273 0.000000 6.138598 8.149815 8.221926 9.398858 4.881577 8.539566 6.867558 2.638086 3.747844 1.405678 2.455065 3.721539 5.039174 5.471062 3.355620 4.741186 0.000000 7.919772 8.269109 7.973093 9.819533 3.162555 8.366762 7.503697 3.702375 3.771251 2.473206 1.402951 2.626512 5.113122 6.174584 5.036592 6.097830 2.869240 0.000000 7.558649 9.300456 9.251154 10.639533 5.247602 9.593115 8.132223 3.872025 4.740101 2.428956 2.797730 4.285051 6.111738 6.727841 4.749993 6.112745 1.421215 2.458600 0.000000 8.341810 9.358765 9.149500 10.831723 4.558170 9.524068 8.411529 4.287783 4.756696 2.826623 2.422679 3.871895 6.148978 7.028571 5.440024 6.686370 2.473129 1.418968 1.416372 0.000000 5.680314 2.797875 1.496855 3.297112 5.842894 4.110571 3.221191 5.872928 4.989649 7.066149 7.049373 5.833738 3.878878 3.776493 5.827867 4.869662 8.300266 8.255399 9.350101 9.336774 0.000000 6.296009 2.759374 3.729469 1.497334 8.471223 3.184368 3.923833 8.116535 7.337419 9.533912 9.700074 8.432172 5.947000 5.288040 7.676832 6.323025 10.746014 11.022170 11.960942 12.090568 4.381030 0.000000 6.998023 4.062829 2.411093 4.697123 5.800014 5.105942 4.602773 6.509492 5.519044 7.488188 7.241014 6.019026 4.636536 4.905043 6.719515 5.983193 8.727337 8.282445 9.611622 9.421406 1.525414 5.586088 0.000000 7.483877 3.379928 3.678726 2.507432 8.691175 3.723021 4.841785 8.859269 7.918211 10.211916 10.206978 8.842175 6.531123 6.120427 8.588786 7.295403 11.492855 11.465000 12.631303 12.625038 4.266629 1.530329 5.133302 0.000000 5.139770 2.823843 2.668097 4.486706 2.966576 3.076411 2.742218 3.461026 2.164637 4.527164 4.284778 2.899963 1.095871 2.203092 3.961394 3.451565 5.912472 5.523462 6.862176 6.707173 3.507264 5.567048 4.111163 5.949422 0.000000 2.983078 6.270158 6.760219 7.090855 5.790209 6.967630 4.633984 2.189380 3.451286 2.978378 4.301050 4.576377 3.959163 3.476888 1.093714 2.174705 3.225249 5.450843 4.641575 5.580057 6.736791 8.480120 7.644608 9.467707 5.054892 0.000000 5.716200 8.386124 8.589971 9.484689 5.793808 8.871101 6.948533 2.971195 4.296120 2.187471 3.459241 4.576882 5.444087 5.599964 3.215809 4.624556 1.095521 3.964637 2.186137 3.460971 8.592161 10.860005 9.148520 11.709579 6.419570 2.733817 0.000000 2.579542 2.370805 3.524563 2.456593 6.514634 3.531869 1.025531 4.806315 4.523300 6.291231 6.855071 5.953549 3.382939 2.087848 4.036036 2.625552 7.316367 8.256584 8.648289 9.062704 3.757256 3.830076 5.232702 4.946590 3.757579 4.717420 7.250000 0.000000 8.741472 8.553311 8.128650 10.173082 2.991876 8.539153 7.992090 4.530262 4.300921 3.462845 2.171243 2.913261 5.530460 6.736792 5.913490 6.852745 3.964150 1.095029 3.459385 2.198831 8.480291 11.301088 8.352685 11.623689 5.739611 6.428236 5.059599 8.821793 0.000000 8.183743 10.285906 10.274884 11.569960 6.337087 10.604774 9.042945 4.796256 5.773948 3.421701 3.893504 5.379620 7.125248 7.643726 5.502113 6.902901 2.178919 3.446324 1.095825 2.174635 10.323031 12.909982 10.600281 13.625045 7.915832 5.206535 2.506978 9.491740 4.361270 0.000000 9.427283 10.375741 10.110281 11.877068 5.312391 10.491610 9.479685 5.381399 5.795499 3.921520 3.420116 4.793725 7.178818 8.103919 6.529663 7.781409 3.458636 2.184077 2.177282 1.095042 10.298893 13.117979 10.292191 13.611707 7.675397 6.632409 4.355051 10.147461 2.539504 2.495691 0.000000 5.850598 3.036010 2.128573 2.910138 6.920716 4.432528 3.548822 6.714892 5.928828 7.978792 8.061838 6.872420 4.753055 4.389931 6.488957 5.395334 9.171406 9.299366 10.281605 10.344372 1.106256 3.868230 2.196137 3.694438 4.436346 7.327138 9.375301 3.823270 9.559905 11.227002 11.325243 0.000000 4.823715 3.017553 2.132637 3.585182 5.543843 4.431035 2.795488 5.033412 4.337148 6.246884 6.387506 5.315931 3.343451 3.093887 4.893859 3.992583 7.410732 7.632751 8.510466 8.613078 1.106977 4.897263 2.192331 5.070134 3.281553 5.748283 7.632717 3.287961 7.975760 9.443677 9.603443 1.802944 0.000000 6.475972 2.883142 4.118217 2.127485 8.377784 2.757245 4.089250 8.117626 7.314807 9.504815 9.635718 8.365032 5.952323 5.368842 7.728038 6.417186 10.722185 10.936047 11.912084 12.013864 5.044220 1.105916 6.229900 2.191121 5.545646 8.543313 10.860377 4.067079 11.193826 12.865612 13.028285 4.714735 5.514902 0.000000 6.375906 3.624609 4.622360 2.045719 9.390969 4.172625 4.463455 8.719454 8.072548 10.174033 10.459337 9.259295 6.702130 5.864654 8.125867 6.728479 11.319819 11.812109 12.589222 12.816644 5.042266 1.101935 6.303575 2.197410 6.445162 8.832182 11.338919 4.121145 12.156566 13.496873 13.865878 4.366182 5.462922 1.804329 0.000000 7.287466 4.931884 3.388698 5.354122 6.487386 6.106292 5.250298 6.946856 6.109649 7.873965 7.704628 6.617114 5.345141 5.506070 7.087752 6.409273 9.019477 8.706342 9.891501 9.757874 2.166564 6.286043 1.105922 5.832204 4.975137 7.922303 9.386601 5.758909 8.817160 10.828476 10.610012 2.546735 2.541222 7.035958 6.875999 0.000000 7.102569 4.305281 2.656282 5.278922 4.842772 5.162451 4.733609 5.942045 4.871733 6.775740 6.381105 5.156840 4.177224 4.745502 6.365150 5.820439 8.033160 7.341144 8.815695 8.518780 2.174855 6.226706 1.102864 5.856447 3.607791 7.324302 8.555528 5.504623 7.343279 9.824422 9.348764 3.108827 2.533591 6.730023 7.029750 1.793371 0.000000 7.835263 4.323128 2.656369 4.854408 6.363520 5.168895 5.215227 7.412802 6.322972 8.389996 8.046596 6.740829 5.367404 5.673636 7.653892 6.855512 9.671593 9.050379 10.524879 10.254578 2.175546 5.465981 1.102853 4.729856 4.678572 8.613169 10.131747 5.842538 9.027480 11.538204 11.098190 2.538982 3.106946 6.102280 6.227586 1.793563 1.789423 0.000000 8.410099 4.372232 4.731643 3.456545 9.626319 4.469179 5.845375 9.883069 8.929754 11.233248 11.206853 9.824998 7.543141 7.137984 9.605289 8.299950 12.518462 12.451432 13.652488 13.628380 5.347353 2.168601 6.125008 1.105954 6.931863 10.474032 12.734750 5.898721 12.580489 14.649826 14.607085 4.746056 6.172245 2.546660 2.539429 6.806493 6.850491 5.614342 0.000000 7.546647 3.758542 3.719097 2.745444 8.945053 4.450208 5.043331 9.022600 8.125288 10.375112 10.402121 9.066626 6.760705 6.308018 8.717299 7.427088 11.632305 11.661714 12.779229 12.798646 3.910466 2.183644 4.693706 1.103870 6.227768 9.567567 11.825341 5.095613 11.839001 13.758810 13.787483 3.132389 4.748978 3.109173 2.550252 5.225030 5.565536 4.284726 1.790855 0.000000 7.648654 3.083713 3.120887 2.825116 7.914821 3.188375 4.742281 8.474624 7.408490 9.753235 9.609956 8.189242 6.053858 5.879787 8.375653 7.172258 11.083621 10.810471 12.146198 12.030339 3.959253 2.186015 4.643766 1.104268 5.330788 9.327282 11.396987 5.071768 10.886427 13.172736 12.980949 3.643281 4.849938 2.526313 3.114253 5.479414 5.231965 4.151566 1.787247 1.796017 0.000000 C17H17BrNO4P 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 0 0 393.0639609999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41BrP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2617841 0.1036791 0.0815508 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= 16471 NPrTT= 82754 LenC2= 13584 LenP2D= 41552. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 1.99D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1366.30835124554 -1365.23469610937 1.073655136177 -1366.15512001736 -0.920423907994 -1363.60355940556 2.551560611799 -1366.86718005625 -3.263620650692 -1366.88782687888 -0.020646822630 -1366.91683450916 -0.029007630280 -1366.91953762512 -0.002703115953 -1366.92010148140 -0.000563856287 -1366.92023858582 -0.000137104415 -1366.92026707314 -0.000028487321 -1366.92027296627 -0.000005893135 -1366.92027444593 -0.000001479654 -1366.92027467463 -0.000000228706 -1366.92027469801 -0.000000023378 -1366.92027470061 -0.000000002597 -1366.92027470076 -0.000000000148 -1366.92027470078 -0.000000000025 -1366.92027470 18 1.352010864229e+03 -7.403154634502e+03 2.581634848772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=819193160. IVT= 262759 IEndB= 262759 NGot= 939524096 MDV= 131783947 LenX= 131783947 LenY= 131703417 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523399 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=818942825. 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 124 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.00D+03 1.96D+01. AX will form 124 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.16D+02 2.43D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.16D+00 1.00D-01. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 9.48D-04 2.64D-03. 97 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.04D-07 3.17D-05. 17 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.86D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.01D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 610 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.142 25.702 265.128 -8.846 13.740 141.359 686.082 45.414 584.950 -22.508 68.432 247.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4611.700S Fri Mar 2 21:04:49 2018 -76.52096 -18.80379 -18.79913 -18.76570 -18.75285 -14.04768 -9.99652 -9.98998 -9.98275 -9.96686 -9.96522 -9.93902 -9.93597 -9.93578 -9.93241 -9.92915 -9.92805 -9.92556 -9.92521 -9.92262 -9.92242 -9.89989 -9.89765 -6.49012 -4.70694 -4.70596 -4.70580 -0.97860 -0.95656 -0.93834 -0.89134 -0.87505 -0.82581 -0.79625 -0.77304 -0.73398 -0.71084 -0.70275 -0.69536 -0.69213 -0.66811 -0.62184 -0.60794 -0.58424 -0.57442 -0.56323 -0.54611 -0.53461 -0.52688 -0.49123 -0.48246 -0.46831 -0.46457 -0.44263 -0.43240 -0.43228 -0.42298 -0.41624 -0.40955 -0.40569 -0.39994 -0.39614 -0.39439 -0.38971 -0.37492 -0.36899 -0.36637 -0.36204 -0.35418 -0.34839 -0.34089 -0.33681 -0.33332 -0.33222 -0.32667 -0.31872 -0.31655 -0.30599 -0.29893 -0.29594 -0.28037 -0.26952 -0.26089 -0.25442 -0.24843 -0.24628 -0.24460 -0.24148 -0.21195 -0.19918 -0.12452 -0.07837 -0.06716 -0.05294 -0.04974 -0.01972 -0.00248 -0.00048 0.02362 0.03516 0.03923 0.04298 0.05414 0.07177 0.07926 0.08586 0.09272 0.09491 0.09915 0.10290 0.11001 0.11251 0.11613 0.11740 0.12576 0.12842 0.14058 0.14729 0.15301 0.15745 0.15926 0.16383 0.17030 0.17265 0.17932 0.18252 0.18593 0.18925 0.19380 0.19641 0.20621 0.21360 0.22539 0.23544 0.24609 0.24889 0.25291 0.25560 0.26413 0.26652 0.26960 0.27035 0.27449 0.27793 0.28373 0.28890 0.29226 0.29327 0.30167 0.30983 0.31565 0.32429 0.32656 0.33575 0.34257 0.34435 0.34602 0.35044 0.35688 0.36260 0.36673 0.36992 0.37448 0.38190 0.38270 0.38853 0.39463 0.39971 0.41062 0.41683 0.42364 0.42871 0.43441 0.43770 0.44437 0.45285 0.46231 0.47029 0.47275 0.48539 0.49415 0.51221 0.52226 0.52374 0.52894 0.53514 0.54131 0.54892 0.57768 0.58138 0.59065 0.59604 0.60538 0.62062 0.62720 0.63933 0.65968 0.67633 0.68410 0.70820 0.73586 0.74047 0.76156 0.76772 0.77745 0.78088 0.78706 0.80043 0.81397 0.83359 0.84160 0.84212 0.87202 0.87300 0.88211 0.90067 0.90776 0.92446 0.92939 0.95137 0.95821 0.96340 0.97886 0.99864 1.00202 1.02293 1.02407 1.04742 1.05553 1.06903 1.07348 1.07616 1.07911 1.09055 1.12057 1.12906 1.13385 1.14281 1.14982 1.17185 1.17519 1.20187 1.21467 1.23524 1.24201 1.26203 1.27291 1.35998 1.42301 1.45414 1.45840 1.54731 1.57254 1.70821 1.76277 4.66101 4.70060 4.81196 6.26164 8.07225 22.22999 22.42744 22.46527 22.48843 22.49007 22.56493 22.58810 22.59408 22.60361 22.61299 22.62563 22.66522 22.69268 22.71786 22.73597 22.77607 22.80420 31.52141 41.43949 41.48735 41.53942 41.54879 166.62899 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 40 41 Br P O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.025879 1.381900 -0.494308 -0.539052 -0.146422 -0.568096 -0.904880 0.285945 0.249872 0.284939 0.215427 -0.312489 -0.563968 0.785812 -0.375166 -0.532371 -0.397576 -0.416806 -0.217372 -0.232726 -0.213194 -0.255817 -0.662166 -0.652859 0.324207 0.263471 0.246438 0.363490 0.280371 0.231447 0.236862 0.225009 0.228762 0.243253 0.228698 0.208554 0.242379 0.233867 0.220669 0.221830 0.256187 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 P O O O O N C C C C C C C C C C C C C C C C C 0.025879 1.381900 -0.494308 -0.539052 -0.146422 -0.568096 -0.541390 0.285945 0.249872 0.284939 0.215427 -0.312489 -0.239762 0.785812 -0.111695 -0.532371 -0.151139 -0.136435 0.014076 0.004137 0.240576 0.216134 0.022635 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