Gaussian 09 GINC-KIMIK2109 CBGUSER 000151566 EM64L-G09RevD.01 2-Sep-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 467.0388999999997 0 1 AuxInfo=1/0/N:16,28,26,27,14,15,19,20,17,12,11,21,24,25,13,18,10,22,23,1,2,3,7,6,8,9,4,5/E:(3,4)(5,6)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,27.1,28.1/rA:41BrClClO1O1N2N2NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s6s10;s6s8;s11;s11;s12;s7s13;;s14;s15;s1s19s20;s4s9s18;s5s8s9;s2s18;s3s18;s24;s25;s26s27;s14;s15;s16;s16;s16;s17;s8;s19;s20;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8037.inp" -scrdir="/scratch/" chk=000151566.chk nprocshared=8 mem=21GB #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 000151566 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 24 25 26 26 27 27 28 21 24 25 22 23 12 13 10 17 13 23 35 22 23 38 11 12 14 15 16 17 19 29 20 30 31 32 33 34 22 24 25 21 36 21 37 26 27 28 39 28 40 41 1.89 1.7281 1.7281 1.228 1.2284 1.3478 1.3479 1.3465 1.3478 1.3976 1.4094 1.0171 1.3944 1.41 1.0166 1.4468 1.3757 1.3949 1.3949 1.4914 1.3776 1.3949 1.0874 1.395 1.0874 1.0945 1.0945 1.0955 1.084 1.4851 1.3834 1.3835 1.3949 1.087 1.3947 1.087 1.395 1.3949 1.3948 1.0871 1.3949 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 13 13 23 22 22 23 7 7 11 10 10 14 6 6 10 6 6 8 11 11 19 11 11 20 12 12 12 31 31 32 7 7 13 22 22 24 14 14 21 15 15 21 1 1 19 4 4 9 5 5 8 2 2 18 3 3 18 24 24 28 25 25 28 26 26 27 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 17 23 35 35 23 38 38 11 12 12 14 15 15 10 16 16 8 17 17 19 29 29 20 30 30 31 32 33 32 33 33 13 34 34 24 25 25 21 36 36 21 37 37 19 20 20 9 18 18 8 9 9 18 26 26 18 27 27 28 39 39 28 40 40 27 41 41 116.0709 115.9368 128.331 115.7025 115.9666 125.1438 117.8202 117.0347 114.8276 122.2141 122.9583 120.0028 119.9968 120.0003 121.8479 116.2421 121.91 119.519 121.9641 118.5169 119.9956 120.8968 119.1076 120.0 120.8963 119.1037 110.8715 110.8688 110.7277 109.4823 107.3812 107.3832 121.9662 115.2822 122.7516 119.1653 119.163 121.6717 120.0038 119.0767 120.9195 119.9984 119.0789 120.9226 119.9927 120.0054 120.0019 125.1639 119.1629 115.6564 126.1177 123.3448 110.5373 122.5802 118.2589 119.161 122.5856 118.2557 119.1586 120.0088 120.9425 119.0487 120.0088 120.9412 119.05 119.9911 120.0053 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 17 17 10 10 23 23 35 35 13 13 35 35 23 23 38 38 22 22 38 38 7 7 12 12 7 7 11 11 10 10 15 15 10 10 14 14 6 6 6 10 10 10 6 6 8 8 11 11 29 29 11 11 30 30 24 24 25 25 22 22 25 25 22 22 24 24 14 14 36 36 15 15 37 37 2 2 18 18 3 3 18 18 24 24 39 39 25 25 40 40 6 6 6 6 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 13 13 10 10 17 17 13 13 13 13 23 23 23 23 22 22 22 22 23 23 23 23 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 16 8 17 11 12 13 34 6 17 6 17 5 9 5 9 4 18 4 18 5 8 5 8 14 15 14 15 6 16 6 16 19 29 19 29 20 30 20 30 31 32 33 31 32 33 7 34 7 34 21 36 21 36 21 37 21 37 4 9 4 9 2 26 2 26 3 27 3 27 1 20 1 20 1 19 1 19 28 39 28 39 28 40 28 40 27 41 27 41 26 41 26 41 0.0221 -179.9862 -179.9766 -0.0209 179.9798 0.0045 -0.0033 179.9955 -0.046 179.9969 179.9817 0.0246 0.0121 -179.8589 179.9843 0.1134 -0.0017 178.4896 -179.581 -1.0896 -0.0084 179.8668 179.5738 -0.551 -89.9722 90.0528 90.0029 -89.972 -0.0147 179.9941 -179.988 0.0208 -179.9756 0.0214 -0.0006 179.9964 179.9749 -0.0163 0.0 -179.9913 119.103 -119.0696 0.0171 -60.9053 60.9221 -179.9912 0.0122 -179.9865 179.9683 -0.0304 0.0053 179.9679 -179.9917 -0.0292 -0.004 -179.9724 179.9874 0.019 90.0009 -88.5868 -89.9929 91.4195 0.0011 179.9933 179.9946 -0.0132 -0.0022 -179.9963 -179.9957 0.0102 179.8902 -0.0094 -0.0717 -179.9712 -179.8908 0.0087 0.077 179.9765 -179.9988 0.0023 0.0086 -179.9903 -179.997 -0.0006 -0.0027 179.9938 -0.0015 -179.9995 179.9975 -0.0006 -0.0016 179.9965 -179.9981 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 20301 NPrTT= 102536 LenC2= 14548 LenP2D= 44048. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 5.99D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00202 0.00569 0.00813 0.01420 0.01599 0.01655 0.01688 0.01715 0.01798 0.01846 0.01907 0.02064 0.02149 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02159 0.02164 0.02171 0.02187 0.02195 0.02216 0.02239 0.02256 0.02336 0.02342 0.02401 0.02589 0.02800 0.03104 0.04404 0.05566 0.07194 0.07475 0.14326 0.15302 0.15729 0.15892 0.15940 0.15996 0.16000 0.16001 0.16007 0.16026 0.16045 0.16230 0.16266 0.16360 0.18247 0.21680 0.21950 0.22056 0.22385 0.22487 0.23135 0.23165 0.23375 0.23542 0.24159 0.24562 0.24753 0.24960 0.24989 0.25023 0.25059 0.25094 0.25206 0.25530 0.26168 0.27993 0.30165 0.31718 0.33413 0.33856 0.34181 0.34232 0.34577 0.34879 0.35130 0.35150 0.35154 0.35160 0.35173 0.35263 0.35516 0.38392 0.40263 0.41966 0.42373 0.42770 0.43197 0.43433 0.44202 0.44674 0.44855 0.44885 0.46111 0.46348 0.46383 0.46486 0.46568 0.46944 0.47443 0.47536 0.48305 0.48952 0.51638 0.53638 0.54794 0.55272 0.59517 0.90923 0.92005 RFO step: Lambda=-1.38559552D-08. 1 2 3 0.00157337 0.00000100 0.00000000 0.00000055 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 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 3.70971 3.43313 3.45514 2.36157 2.34782 2.58438 2.56361 2.60521 2.55098 2.66788 2.68355 1.93353 2.65849 2.71931 1.93544 2.81121 2.71949 2.68568 2.68785 2.85836 2.69019 2.66773 2.06630 2.66251 2.06714 2.09119 2.08231 2.08198 2.07308 2.88423 2.67572 2.67293 2.66325 2.06647 2.66671 2.06666 2.66041 2.65911 2.66967 2.06565 2.66975 2.06536 2.06796 2.07433 2.08007 2.18690 2.03494 2.04352 2.19979 2.03392 2.04812 2.01427 2.08300 2.18564 2.14361 2.07521 2.06352 2.10280 1.99996 2.17919 2.07403 2.10651 2.10112 2.11433 2.10252 2.06566 2.11763 2.06878 2.09672 1.93742 1.96042 1.89513 1.88788 1.86265 1.91789 2.10970 2.04242 2.13105 2.11704 2.12871 2.03444 2.07823 2.09978 2.10513 2.07596 2.10264 2.10458 2.08289 2.08387 2.11641 2.18463 2.13355 1.96483 2.19808 2.17804 1.90706 2.07877 2.06725 2.13709 2.07965 2.05906 2.14444 2.07609 2.09467 2.11243 2.07004 2.09888 2.11425 2.10421 2.08998 2.08899 -0.01442 3.07618 3.10335 -0.09740 3.06520 -0.10048 -0.00965 3.13823 -0.51647 2.68409 2.83359 -0.24903 -0.30149 2.84059 2.63071 -0.51040 -0.11004 3.05144 3.08931 -0.03240 -0.44989 2.69122 2.63353 -0.50855 -2.58307 0.51373 0.58422 -2.60216 0.11568 -2.96939 -3.05255 0.14557 3.11449 0.01296 0.01741 -3.08413 -3.12398 0.00594 -0.02511 3.10481 1.55621 -2.61083 -0.48613 -1.63895 0.47720 2.60190 0.11336 -3.03484 -3.08831 0.04667 0.00262 -3.12854 3.10498 -0.02618 0.01251 -3.13111 -3.11723 0.02233 1.32940 -1.83141 -1.72624 1.39613 0.10169 -3.05363 -3.12142 0.00644 -0.08479 3.04956 3.13891 -0.00992 3.13251 -0.01590 -0.01955 3.11523 -3.13997 0.00844 0.00366 -3.13112 3.13001 -0.01332 0.00206 -3.14127 3.13915 0.00267 0.00472 -3.13176 -0.00763 3.13359 3.13572 -0.00624 0.00437 -3.13686 3.14080 -0.00042 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 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 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 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00007 -0.00011 -0.00002 0.00002 0.00006 -0.00002 0.00003 0.00002 0.00004 -0.00011 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00007 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00008 -0.00006 0.00007 -0.00001 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0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00009 0.00007 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00004 -0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00005 0.00010 0.00000 0.00000 -0.00004 -0.00016 -0.00014 -0.00027 -0.00026 -0.00002 -0.00005 0.00010 0.00007 -0.00037 -0.00039 -0.00012 -0.00014 -0.00008 -0.00006 -0.00033 -0.00031 0.00020 0.00027 0.00030 0.00037 -0.00003 0.00004 -0.00013 -0.00007 0.00002 0.00004 -0.00005 -0.00003 0.00001 -0.00004 0.00007 0.00002 0.00011 0.00007 0.00009 0.00005 0.00001 0.00003 0.00003 0.00006 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00070 0.00072 0.00071 0.00072 -0.00002 0.00005 -0.00003 0.00004 -0.00007 0.00000 -0.00006 0.00000 -0.00005 0.00006 -0.00007 0.00004 0.00007 -0.00004 0.00008 -0.00003 0.00003 0.00002 -0.00004 -0.00005 0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00006 0.00003 0.00004 0.00001 0.00000 0.00008 -0.00013 -0.00002 0.00003 0.00006 -0.00003 0.00003 0.00004 0.00006 -0.00013 -0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00006 0.00001 -0.00003 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00007 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00011 0.00006 0.00006 -0.00006 0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00004 0.00004 0.00001 0.00001 -0.00006 0.00006 -0.00010 0.00008 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00007 -0.00002 -0.00002 0.00003 0.00002 -0.00008 0.00001 -0.00003 0.00002 0.00003 -0.00009 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00007 -0.00006 0.00004 0.00002 -0.00007 0.00012 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00012 0.00017 0.00015 0.00016 0.00009 0.00017 0.00010 0.00016 -0.00052 -0.00053 -0.00064 -0.00065 -0.00007 -0.00008 0.00005 0.00003 -0.00072 -0.00065 -0.00015 -0.00008 -0.00033 -0.00032 -0.00090 -0.00089 0.00035 0.00047 0.00027 0.00039 -0.00029 -0.00034 -0.00020 -0.00025 0.00009 0.00007 -0.00003 -0.00005 -0.00005 -0.00009 0.00006 0.00002 -0.00023 -0.00016 -0.00028 -0.00019 -0.00011 -0.00023 -0.00028 -0.00034 -0.00027 -0.00034 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00211 0.00203 0.00211 0.00204 -0.00006 0.00006 -0.00006 0.00005 -0.00016 0.00000 -0.00016 0.00000 -0.00006 0.00003 -0.00007 0.00001 0.00008 0.00000 0.00007 -0.00002 0.00007 0.00004 -0.00004 -0.00007 0.00010 0.00010 -0.00005 -0.00006 -0.00001 0.00000 0.00002 0.00003 0.00006 0.00005 0.00006 0.00005 3.70971 3.43321 3.45501 2.36155 2.34786 2.58444 2.56358 2.60524 2.55102 2.66794 2.68341 1.93352 2.65847 2.71935 1.93545 2.81125 2.71942 2.68568 2.68782 2.85836 2.69012 2.66771 2.06629 2.66254 2.06714 2.09114 2.08233 2.08200 2.07306 2.88426 2.67565 2.67290 2.66326 2.06647 2.66669 2.06666 2.66040 2.65911 2.66968 2.06565 2.66977 2.06537 2.06796 2.07428 2.08002 2.18679 2.03500 2.04358 2.19973 2.03393 2.04814 2.01424 2.08306 2.18561 2.14357 2.07525 2.06354 2.10280 1.99990 2.17925 2.07393 2.10658 2.10114 2.11433 2.10249 2.06569 2.11761 2.06882 2.09669 1.93749 1.96040 1.89511 1.88791 1.86266 1.91781 2.10971 2.04238 2.13108 2.11707 2.12863 2.03449 2.07822 2.09980 2.10512 2.07596 2.10264 2.10458 2.08288 2.08388 2.11641 2.18465 2.13354 1.96483 2.19807 2.17798 1.90714 2.07871 2.06729 2.13711 2.07959 2.05919 2.14439 2.07604 2.09470 2.11244 2.07006 2.09888 2.11423 2.10422 2.08998 2.08899 -0.01430 3.07634 3.10350 -0.09724 3.06529 -0.10031 -0.00955 3.13839 -0.51699 2.68356 2.83295 -0.24968 -0.30156 2.84050 2.63076 -0.51036 -0.11076 3.05080 3.08915 -0.03248 -0.45022 2.69090 2.63263 -0.50943 -2.58272 0.51420 0.58449 -2.60178 0.11539 -2.96973 -3.05275 0.14531 3.11458 0.01303 0.01737 -3.08418 -3.12404 0.00585 -0.02506 3.10483 1.55597 -2.61098 -0.48641 -1.63913 0.47710 2.60167 0.11309 -3.03518 -3.08859 0.04633 0.00261 -3.12853 3.10499 -0.02616 0.01247 -3.13114 -3.11723 0.02235 1.33150 -1.82938 -1.72413 1.39817 0.10164 -3.05357 -3.12148 0.00649 -0.08495 3.04956 3.13875 -0.00992 3.13245 -0.01587 -0.01962 3.11524 -3.13989 0.00844 0.00372 -3.13114 3.13008 -0.01328 0.00202 -3.14135 3.13925 0.00277 0.00466 -3.13182 -0.00764 3.13359 3.13574 -0.00621 0.00443 -3.13681 3.14086 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007470 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.215806e-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 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 24 25 26 26 27 27 28 21 24 25 22 23 12 13 10 17 13 23 35 22 23 38 11 12 14 15 16 17 19 29 20 30 31 32 33 34 22 24 25 21 36 21 37 26 27 28 39 28 40 41 1.9631 1.8167 1.8284 1.2497 1.2424 1.3676 1.3566 1.3786 1.3499 1.4118 1.4201 1.0232 1.4068 1.439 1.0242 1.4876 1.4391 1.4212 1.4223 1.5126 1.4236 1.4117 1.0934 1.4089 1.0939 1.1066 1.1019 1.1017 1.097 1.5263 1.4159 1.4145 1.4093 1.0935 1.4112 1.0936 1.4078 1.4071 1.4127 1.0931 1.4128 1.0929 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 13 13 23 22 22 23 7 7 11 10 10 14 6 6 10 6 6 8 11 11 19 11 11 20 12 12 12 31 31 32 7 7 13 22 22 24 14 14 21 15 15 21 1 1 19 4 4 9 5 5 8 2 2 18 3 3 18 24 24 28 25 25 28 26 26 27 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 17 23 35 35 23 38 38 11 12 12 14 15 15 10 16 16 8 17 17 19 29 29 20 30 30 31 32 33 32 33 33 13 34 34 24 25 25 21 36 36 21 37 37 19 20 20 9 18 18 8 9 9 18 26 26 18 27 27 28 39 39 28 40 40 27 41 41 118.8504 119.1795 125.3 116.5934 117.0851 126.0387 116.535 117.3485 115.409 119.3471 125.228 122.8201 118.9007 118.2312 120.4814 114.589 124.8584 118.8334 120.6939 120.3852 121.1422 120.4655 118.3537 121.331 118.5325 120.1331 111.006 112.3237 108.5831 108.1675 106.7218 109.8872 120.8769 117.0218 122.1002 121.2973 121.9664 116.5647 119.0736 120.3086 120.615 118.9437 120.4727 120.5835 119.3408 119.397 121.2611 125.1698 122.2436 112.5765 125.9406 124.7927 109.2667 119.1045 118.4445 122.4465 119.1555 117.9757 122.8676 118.951 120.0158 121.0332 118.6048 120.2571 121.1375 120.5624 119.7471 119.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 17 17 10 10 23 23 35 35 13 13 35 35 23 23 38 38 22 22 38 38 7 7 12 12 7 7 11 11 10 10 15 15 10 10 14 14 6 6 6 10 10 10 6 6 8 8 11 11 29 29 11 11 30 30 24 24 25 25 22 22 25 25 22 22 24 24 14 14 36 36 15 15 37 37 2 2 18 18 3 3 18 18 24 24 39 39 25 25 40 6 6 6 6 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 13 13 10 10 17 17 13 13 13 13 23 23 23 23 22 22 22 22 23 23 23 23 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 16 8 17 11 12 13 34 6 17 6 17 5 9 5 9 4 18 4 18 5 8 5 8 14 15 14 15 6 16 6 16 19 29 19 29 20 30 20 30 31 32 33 31 32 33 7 34 7 34 21 36 21 36 21 37 21 37 4 9 4 9 2 26 2 26 3 27 3 27 1 20 1 20 1 19 1 19 28 39 28 39 28 40 28 40 27 41 27 41 26 41 26 -0.826 176.252 177.809 -5.5808 175.623 -5.757 -0.5528 179.8074 -29.5917 153.7873 162.3529 -14.2681 -17.2741 162.7538 150.7285 -29.2436 -6.3048 174.8347 177.0044 -1.8562 -25.7769 154.1956 150.89 -29.1375 -147.9992 29.4345 33.4734 -149.0929 6.6279 -170.1337 -174.8981 8.3403 178.4473 0.7423 0.9973 -176.7076 -178.9911 0.3405 -1.4388 177.8927 89.1642 -149.5893 -27.8531 -93.9048 27.3417 149.0778 6.4952 -173.8835 -176.9472 2.6741 0.1502 -179.2521 177.9023 -1.5 0.7168 -179.3995 -178.6042 1.2796 76.1689 -104.9323 -98.9062 79.9926 5.8264 -174.9601 -178.8442 0.3692 -4.8579 174.7271 179.8465 -0.5685 179.4796 -0.9109 -1.1201 178.4894 -179.9069 0.4838 0.2095 -179.3998 179.3363 -0.7633 0.118 -179.9817 179.8598 0.1529 0.2702 -179.4368 -0.4373 179.5416 179.6634 -0.3577 0.2504 -179.7286 179.9546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.403327 9.554414 9.985459 10.881241 11.270247 11.670992 2.323093 5.561192 0.000000 6.379850 9.537679 10.432602 8.824279 5.880094 3.320076 4.122509 5.678847 7.415526 2.806706 2.879178 2.183643 4.468647 2.727427 4.020524 1.101913 4.783350 9.724339 3.778737 4.798506 4.680656 8.564093 6.169753 10.237633 10.600859 11.476673 11.809991 12.206806 2.436199 4.606508 1.788629 0.000000 8.148047 7.801969 9.279686 7.375816 4.551810 2.501774 4.503575 4.715675 6.048568 3.437508 4.163178 2.136320 3.828806 4.231771 5.371899 1.101737 4.652244 8.228617 5.444669 6.373213 6.386330 7.108182 4.902318 8.618885 9.222049 9.860374 10.403693 10.685276 3.705296 5.731214 1.772003 1.803879 0.000000 8.912279 8.577352 6.171309 6.710044 4.822554 3.415412 2.090786 2.736351 4.884205 3.333054 4.513331 3.841860 2.211300 5.742143 4.766022 5.344878 1.097025 7.042060 6.904742 6.111382 7.047320 6.137152 4.097943 8.165954 7.162140 9.217539 8.326066 9.282350 5.976289 4.145292 5.909030 5.850384 5.711296 0.000000 10.878620 6.196308 4.146271 4.485217 3.206161 3.269958 3.964606 1.023181 2.467551 4.708459 6.158508 4.414935 2.081661 7.173466 6.772773 5.682325 2.621991 4.583458 8.511292 8.172952 8.935595 3.739126 2.094430 5.698791 4.823412 6.774644 6.045087 6.916097 7.076607 6.299527 6.175846 6.484473 5.626945 2.470229 0.000000 3.027842 13.255086 13.255989 11.793162 8.860465 6.558721 5.799664 8.661645 10.680587 4.730148 3.456812 5.241598 7.305295 2.178724 3.917921 4.852895 6.985618 13.096329 1.093531 3.448555 2.179846 11.763986 9.280730 13.836071 13.832220 15.147383 15.145159 15.757992 2.483043 5.011374 4.607099 4.233998 5.860005 7.847044 9.327019 0.000000 3.030346 14.029557 12.744129 12.542440 9.819175 7.086393 4.873163 8.537257 10.853376 4.683782 3.458567 5.950059 7.193429 3.921453 2.178063 6.415294 6.183631 13.230521 3.448242 1.093628 2.181243 12.157973 9.682013 14.136147 13.595132 15.267084 14.760003 15.555599 5.014002 2.512783 6.855497 5.775559 7.328768 6.584080 8.777614 4.351364 0.000000 12.795047 4.014537 3.319740 3.229669 3.216631 4.464517 6.060794 2.479828 1.024190 6.518635 8.004903 5.804635 3.808592 8.875596 8.761235 6.697538 4.788288 2.499701 10.267348 10.165682 10.833389 2.077370 2.115138 3.416077 3.066888 4.490155 4.229270 4.817288 8.601263 8.352731 7.150826 7.592571 6.266992 4.783981 2.349381 10.992029 10.824485 0.000000 17.813824 2.894153 5.726139 5.316131 7.314073 9.291325 11.331617 7.734382 5.536673 11.599462 13.058770 10.612717 9.001425 13.756326 13.915835 11.059912 10.104840 3.457304 15.158000 15.300579 15.864994 4.735372 6.842127 2.171740 3.897872 1.093095 3.449195 2.186982 13.300677 13.555209 11.385131 11.965672 10.292587 10.108727 7.671677 15.752408 15.994167 5.340695 0.000000 17.370387 5.722040 2.894320 5.491892 7.581742 9.343049 10.430821 7.091093 5.323706 11.182765 12.647718 10.664880 8.468231 13.616893 13.214915 11.637284 9.084636 3.460338 14.982545 14.613980 15.430631 4.743949 6.695039 3.905464 2.173576 3.449742 1.092944 2.187992 13.391968 12.621301 12.039322 12.530104 11.204060 8.625970 6.499423 15.749061 15.126083 4.948860 4.362173 0.000000 18.605384 4.952569 4.955206 6.173302 8.377447 10.245658 11.801659 8.277432 6.210660 12.343238 13.826030 11.590902 9.636937 14.699628 14.508365 12.311286 10.488884 3.945939 16.094657 15.916199 16.647700 5.468878 7.646865 3.422832 3.418730 2.174277 2.173704 1.094319 14.376285 13.989841 12.713359 13.201611 11.678043 10.225900 7.904483 16.797998 16.495001 5.835903 2.519272 2.520002 0.000000 0.4539492 0.0296196 0.0284916 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= 295 295 295 295 295 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 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= 20301 NPrTT= 102536 LenC2= 14418 LenP2D= 43536. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 6.74D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 293 293 293 293 293 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2032.58033596686 -2031.82255999658 0.757775970283 -2032.77721220254 -0.954652205958 -2033.10279894431 -0.325586741769 -2033.12831363522 -0.025514690913 -2033.15444200402 -0.026128368803 -2033.15673945377 -0.002297449748 -2033.15718973489 -0.000450281115 -2033.15725126955 -0.000061534665 -2033.15725595488 -0.000004685329 -2033.15725764204 -0.000001687162 -2033.15725808101 -0.000000438964 -2033.15725811861 -0.000000037602 -2033.15725812289 -0.000000004286 -2033.15725812317 -0.000000000271 -2033.15725812325 -0.000000000087 -2033.15725812321 0.000000000041 -2033.15725812 17 2.018498401562e+03 -9.893693370271e+03 3.282775641505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1386373392. IVT= 336141 IEndB= 336141 NGot= 2818572288 MDV= 1449204847 LenX= 1449204847 LenY= 1449100077 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= 52326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.28635287e+00 -3.68507439e-01 2.51680983e+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 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026761736 -0.000106634 0.000172125 0.019836233 -0.030825300 -0.015386771 0.018473737 0.034579235 -0.006308120 0.002543688 0.006668013 -0.038930489 0.007168966 0.003010482 -0.022906410 -0.010771204 0.000895352 -0.006070279 -0.010092345 -0.002323563 0.017283279 -0.010291387 -0.000707968 0.004671986 -0.002660494 -0.001367318 0.014221654 0.012466771 -0.003018286 0.022024882 0.007882703 0.000630122 -0.005135555 -0.011298999 0.004862807 -0.035256772 -0.023487610 0.002761735 -0.020708164 0.001922088 0.006959854 0.000240598 0.001899307 -0.006774120 -0.001623475 -0.001953236 0.001337454 -0.009627371 0.014642483 -0.004397064 0.031950845 0.029946884 0.002011561 -0.001628492 0.006312734 0.013641630 0.002291024 0.006123094 -0.013904563 -0.001465383 -0.011585979 0.000161916 -0.000156330 0.002385709 -0.003462310 0.006299961 0.008368370 0.000381629 0.000193721 -0.027633225 0.011137193 0.018176588 -0.027270788 -0.017087551 0.014294336 -0.010479270 -0.013043630 0.003501733 -0.011031259 0.011146566 0.006902264 -0.004022242 -0.000401609 0.002786001 -0.003538798 0.003752061 0.000852734 -0.003552897 -0.003830789 -0.000201009 0.007661043 0.002925886 -0.000651083 0.007652461 -0.002696686 -0.001416332 -0.005088151 0.000016587 -0.000045181 -0.006077366 -0.001012934 0.007526703 0.002600564 -0.000779138 0.005994260 0.004308306 0.003622857 0.000659949 0.004259861 -0.003653809 -0.000337433 -0.007127736 -0.000615872 0.005164055 -0.000217873 -0.005542017 -0.000804780 -0.000473042 0.005522109 0.000756370 -0.004562838 -0.000473885 0.002694364 0.038930489 0.011682268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2033.19546549969 -2033.19549246055 -0.000026960862 -2033.19549208747 0.000000373087 -2033.19549265689 -0.000000569423 -2033.19549269320 -0.000000036312 -2033.19549270312 -0.000000009913 -2033.19549270500 -0.000000001881 -2033.19549270502 -0.000000000023 -2033.19549270499 0.000000000032 -2033.19549270 9 2.016523682491e+03 -9.806788252299e+03 3.240516668073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1386373392. IVT= 336141 IEndB= 336141 NGot= 2818572288 MDV= 1449204847 LenX= 1449204847 LenY= 1449100077 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= 52326 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 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0.20977 -0.29892 -0.79875 -1.13045 0.25228 2.54472 0.01181 -0.12460 0.01561 0.07676 -0.09881 0.00454 -0.00615 -0.09828 0.03414 -0.02933 -0.00906 -0.00055 -0.19168 -0.03075 -0.07744 0.02081 0.01308 0.00364 -0.00060 -0.09546 0.06877 0.03744 -0.00023 0.00031 -0.00083 0.00008 0.00000 0.07856 -0.00291 -0.00076 0.00055 -0.02309 -0.00021 0.00820 -0.00452 0.00112 -0.00016 -0.00169 0.00024 -0.04322 -0.00653 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21428 0.78415 0.93025 1.35714 1.37182 0.17343 0.55392 0.54365 0.00888 0.02195 0.02735 0.74385 1.22399 0.97502 1.00959 1.09466 0.92758 1.80095 1.80244 1.78376 0.22723 0.22733 0.22874 0.90272 0.91926 0.68223 0.91034 0.94789 0.59505 0.74384 1.22400 0.97487 1.00985 1.09139 0.92694 1.79728 1.79687 1.79316 0.22773 0.22800 0.22798 0.85341 0.84591 0.80207 0.86034 0.85595 0.77387 1.13258 0.85907 0.98560 0.85541 1.32473 1.02620 1.00829 0.42216 0.23101 0.29855 1.13257 0.85909 0.98530 0.84923 1.29232 1.01555 1.05908 0.39178 0.31271 0.24553 1.15974 0.83027 0.88849 0.75461 1.01742 0.84596 1.06760 0.01880 0.26186 0.13779 1.15978 0.83026 0.88871 0.76181 1.02280 0.81242 1.08042 0.03446 0.27551 0.15440 1.15912 0.83114 0.82094 0.74890 0.96891 1.17318 0.98357 0.16745 0.47198 0.16633 1.15922 0.83106 0.83137 0.72025 0.96190 1.03808 1.10826 0.11248 0.27545 0.40294 1.17436 0.81391 0.76037 0.44548 0.92066 0.79822 0.85935 -0.09549 0.23890 0.05072 1.17435 0.81385 0.75380 0.46494 0.89930 0.80074 0.90605 -0.11389 0.13937 -0.17470 1.17445 0.81397 0.76830 0.39400 0.86009 0.75871 0.92044 0.03986 0.18067 0.00859 1.17435 0.81428 0.77544 0.25206 0.84166 0.80959 0.91750 -0.07795 0.17761 0.05802 1.17438 0.81398 0.75325 0.56075 0.91883 0.78497 0.90827 0.05536 0.21815 0.16135 1.17440 0.81398 0.75603 0.55840 0.92000 0.77086 0.91514 0.05143 0.22352 0.16984 1.17418 0.81426 0.72536 0.72725 0.94918 0.92228 0.86926 0.22417 0.21890 0.15924 1.17433 0.81421 0.76253 0.49100 0.87157 0.79703 0.94685 0.18985 0.22820 0.19643 1.17429 0.81385 0.74854 0.40649 0.89493 0.83852 0.88597 0.01353 0.08701 -0.27124 1.17438 0.81407 0.75422 0.52523 0.91819 0.79552 0.90411 -0.00971 0.20814 0.11595 1.17439 0.81406 0.75423 0.53206 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31 32 33 34 35 36 37 38 39 40 41 Br Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.013180 -0.002644 -0.033448 -0.143615 -0.143164 0.017450 -0.020559 -0.491529 -0.441005 0.033515 0.336202 0.080910 0.257435 -0.349280 -0.353588 -0.784084 -0.472000 0.408105 -0.200117 -0.190717 -0.217281 0.188006 0.278086 -0.291647 -0.262133 -0.232276 -0.231397 -0.201667 0.250329 0.271247 0.242701 0.242744 0.260870 0.243606 0.320408 0.252863 0.252004 0.331159 0.267251 0.267058 0.247023 0.00000 -1.55314420e+00 -2.04598156e+00 1.67069558e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9477 -5.2004 4.2465 7.7885 -168.1785 -193.8431 -178.4751 20.4887 -23.4005 1.9679 11.9871 -13.6775 1.6905 20.4887 -23.4005 1.9679 -659.2971 -100.4769 -25.4525 -14.7477 -161.9185 35.4427 -0.5563 -40.4290 -6.6281 -35.9619 -32639.4901 -845.4173 -2201.1431 954.5287 -645.5022 121.5380 -117.5343 -64.6432 -145.4709 -5960.0674 -5720.8935 -526.1447 -177.3893 -21.6424 51.2266 0 -2033.1954927 6.195E-9 1.163E-5 8.91209,-10.168918,1.2568281,15.2328508,-17.3976841,1.463113 C01 [X(C19H13Br1Cl2N4O2)] -1.5531442 -2.0459816 1.6706956 @ 0.000000985 0.000000061 -0.000000912 0.000001835 -0.000000734 -0.000001871 0.000000043 -0.000001004 -0.000003760 0.000001039 -0.000006217 0.000008638 0.000006136 0.000007634 -0.000023066 -0.000034173 -0.000003156 0.000001030 0.000012211 0.000007565 0.000009409 -0.000025923 0.000016665 -0.000013034 -0.000011904 0.000007362 -0.000003073 -0.000027774 -0.000006529 -0.000019242 0.000013006 0.000003741 0.000022667 0.000036023 -0.000009551 0.000015824 0.000037796 0.000000957 0.000012216 0.000011040 0.000005806 -0.000007775 -0.000016663 -0.000005268 -0.000009434 -0.000010072 0.000036024 -0.000009839 -0.000031150 0.000003079 -0.000017182 -0.000011708 -0.000001110 0.000010116 -0.000013795 0.000000288 -0.000005908 0.000014169 0.000003950 -0.000007774 -0.000002045 -0.000003492 0.000017732 0.000006923 0.000003485 -0.000007283 0.000019657 -0.000024465 0.000041784 0.000003932 0.000000458 -0.000000385 0.000001048 0.000001269 -0.000007572 0.000003821 -0.000000042 -0.000004213 0.000002790 0.000001367 -0.000003156 -0.000003539 -0.000001955 0.000000269 0.000000850 -0.000002533 0.000004942 0.000003475 0.000000577 0.000001147 0.000001992 -0.000011784 0.000005782 0.000003551 -0.000008444 0.000002009 0.000000657 -0.000006002 0.000001072 0.000005643 0.000000723 -0.000001876 -0.000003222 -0.000004206 -0.000003423 0.000001899 0.000000431 0.000003243 -0.000001833 0.000000986 0.000003579 0.000003465 -0.000005628 -0.000005683 -0.000000011 0.000000064 -0.000000642 -0.000000363 -0.000001078 -0.000002010 0.000000190 0.000000709 -0.000002345 467.0388999999997 AuxInfo=1/0/N:16,28,26,27,14,15,19,20,17,12,11,21,24,25,13,18,10,22,23,1,2,3,7,6,8,9,4,5/E:(3,4)(5,6)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,27.1,28.1/rA:41BrClClO1O1N2N2NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s6s10;s6s8;s11;s11;s12;s7s13;;s14;s15;s1s19s20;s4s9s18;s5s8s9;s2s18;s3s18;s24;s25;s26s27;s14;s15;s16;s16;s16;s17;s8;s19;s20;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000151566 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H13BrCl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 467.0388999999997 0 1 AuxInfo=1/0/N:16,28,26,27,14,15,19,20,17,12,11,21,24,25,13,18,10,22,23,1,2,3,7,6,8,9,4,5/E:(3,4)(5,6)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,27.1,28.1/rA:41BrClClO1O1N2N2NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s6s10;s6s8;s11;s11;s12;s7s13;;s14;s15;s1s19s20;s4s9s18;s5s8s9;s2s18;s3s18;s24;s25;s26s27;s14;s15;s16;s16;s16;s17;s8;s19;s20;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-390.inp" -scrdir="/scratch/" chk=000151566-Freq.chk nprocshared=12 mem=21GB #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 000151566 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000086 0.000029 0.097452 0.026287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.689967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2516.5524163735 323 743 323 106 106 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 0 467.0388999999997 AuxInfo=1/0/N:16,28,26,27,14,15,19,20,17,12,11,21,24,25,13,18,10,22,23,1,2,3,7,6,8,9,4,5/E:(3,4)(5,6)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,27.1,28.1/rA:41BrClClO1O1N2N2NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s6s10;s6s8;s11;s11;s12;s7s13;;s14;s15;s1s19s20;s4s9s18;s5s8s9;s2s18;s3s18;s24;s25;s26s27;s14;s15;s16;s16;s16;s17;s8;s19;s20;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.536497 0.000000 14.886031 5.590940 0.000000 14.043532 3.461019 3.797488 0.000000 11.154159 4.892918 5.394694 2.985025 0.000000 8.560819 7.030886 7.125854 5.804367 2.963586 0.000000 6.950892 9.421929 7.986411 7.738837 5.208486 2.811937 0.000000 10.424640 5.910290 4.774421 4.254961 2.373041 2.383442 3.695276 0.000000 12.650697 3.819113 3.417202 2.359269 2.377941 4.230435 6.024828 2.331495 0.000000 6.281391 9.448863 8.789292 7.973299 5.162789 2.436793 1.378619 4.163597 6.385760 0.000000 4.794644 10.857896 10.222777 9.379650 6.521616 3.829415 2.423547 5.644858 7.864950 1.487626 0.000000 7.238317 8.305906 8.398585 7.096151 4.174184 1.367593 2.432333 3.633300 5.594540 1.439092 2.598810 0.000000 9.021602 7.021163 6.120714 5.451669 2.986277 1.356603 2.412744 1.411783 3.675639 2.752726 4.236133 2.345447 0.000000 4.245011 11.370148 11.159609 9.898509 6.962491 4.482015 3.690398 6.531568 8.617466 2.554340 1.421198 3.162598 5.154398 0.000000 4.243325 11.883647 10.817774 10.401031 7.649435 4.914506 2.837997 6.439046 8.738434 2.506258 1.422348 3.804634 5.065568 2.440344 0.000000 7.166762 8.577112 9.512803 7.750593 4.800495 2.424815 3.847016 4.804225 6.439273 2.616701 3.166865 1.512581 3.687295 3.149402 4.455247 0.000000 8.294264 8.315313 6.646209 6.577563 4.289699 2.416314 1.349923 2.460259 4.781684 2.353201 3.675456 2.745830 1.423585 4.836710 4.177510 4.251128 0.000000 15.088824 2.794242 2.804195 2.434430 4.468541 6.635883 8.399693 4.715984 2.440758 8.817470 10.299815 8.003467 6.093211 11.049834 11.140115 8.745843 7.111575 0.000000 2.924254 12.763999 12.502231 11.286977 8.357429 5.885665 4.839770 7.910312 10.022827 3.845778 2.467366 4.553301 6.522747 1.411703 2.824533 4.401780 6.081064 12.457367 0.000000 2.926548 13.223558 12.195484 11.732517 8.940798 6.221503 4.221445 7.832256 10.126062 3.812904 2.468255 5.021477 6.451009 2.827828 1.408942 5.416700 5.567023 12.536183 2.457987 0.000000 1.963092 13.612185 12.963593 12.120759 9.237029 6.613242 5.036548 8.465083 10.690021 4.318385 2.831579 5.306546 7.060387 2.431604 2.429178 5.376633 6.370659 13.127320 1.409329 1.411159 0.000000 13.859450 3.108839 3.130223 1.249687 3.016444 5.445478 7.312832 3.649450 1.406813 7.641977 9.102812 6.799091 4.972935 9.764129 10.031183 7.539344 6.076146 1.526270 11.170071 11.404512 11.907736 0.000000 11.328147 4.761425 4.492542 2.979045 1.242416 2.948351 4.888763 1.420073 1.438994 5.114289 6.569836 4.289754 2.515304 7.245378 7.534216 5.163664 3.757936 3.829962 8.651620 8.895302 9.375056 2.536111 0.000000 15.916745 1.816733 4.102691 3.247458 5.234232 7.369372 9.379388 5.714738 3.436848 9.668465 11.139212 8.720458 7.018765 11.828281 12.028170 9.277157 8.138817 1.415929 13.238514 13.416037 13.959647 2.565080 4.747698 0.000000 15.641397 4.090633 1.828381 3.406504 5.439447 7.402394 8.780372 5.230353 3.242067 9.390602 10.871463 8.752654 6.639084 11.736707 11.580376 9.656511 7.441941 1.414453 13.125670 12.983553 13.685677 2.572169 4.628049 2.407662 0.000000 17.152180 2.778299 4.633076 4.538003 6.622193 8.636254 10.541071 6.910820 4.692135 10.893680 12.369665 9.982751 8.230155 13.114268 13.194887 10.551052 9.277659 2.475030 14.520948 14.591406 15.193664 3.871067 6.060848 1.407826 2.804869 0.000000 16.893753 4.629141 2.781510 4.655991 6.789976 8.667120 10.003613 6.510673 4.551389 10.645131 12.126391 10.013450 7.904884 13.031762 12.782241 10.894311 8.663147 2.478111 14.417733 14.189120 14.939261 3.877922 5.967836 2.812621 1.407141 2.453858 0.000000 17.609872 4.095469 4.099037 5.106437 7.288979 9.215282 10.819169 7.248286 5.137697 11.335772 12.821644 10.568633 8.617394 13.669262 13.540751 11.295463 9.506444 2.851636 15.068634 14.948789 15.649044 4.375026 6.572089 2.429662 2.424770 1.412730 1.412771 0.000000 5.081299 10.794255 10.943959 9.337046 6.387949 4.172478 4.048878 6.322910 8.243686 2.798890 2.188885 2.931828 5.024896 1.093439 3.439613 2.630592 4.990039 10.643164 2.157471 3.920475 3.413893 9.302479 6.837229 11.368928 11.426204 12.692464 12.746171 13.327286 0.000000 5.101099 11.700925 10.283944 10.232337 7.628291 4.927916 2.509208 6.115769 8.431980 2.685597 2.169335 4.035039 4.824603 3.427215 1.093885 4.930193 3.748186 10.774252 3.918131 2.174654 3.425032 9.761485 7.337774 11.699822 11.104496 12.803348 12.253496 13.055506 4.340653 0.000000 7.241853 8.766046 9.828430 7.744851 4.802099 2.952682 4.418960 5.242137 6.743630 3.176545 3.565269 2.170832 4.202811 3.172069 4.955022 1.106610 4.819172 9.018806 4.362116 5.796305 5.535173 7.712064 5.403328 9.554415 9.985459 10.881241 11.270248 11.670993 2.323092 5.561192 0.000000 6.379849 9.537679 10.432602 8.824279 5.880094 3.320076 4.122510 5.678847 7.415527 2.806706 2.879178 2.183643 4.468647 2.727428 4.020525 1.101913 4.783350 9.724339 3.778737 4.798506 4.680656 8.564092 6.169753 10.237634 10.600860 11.476673 11.809991 12.206807 2.436199 4.606509 1.788629 0.000000 8.148047 7.801969 9.279687 7.375816 4.551810 2.501775 4.503575 4.715676 6.048568 3.437508 4.163178 2.136321 3.828806 4.231771 5.371899 1.101737 4.652244 8.228618 5.444669 6.373212 6.386330 7.108182 4.902319 8.618886 9.222050 9.860375 10.403693 10.685276 3.705296 5.731214 1.772004 1.803879 0.000000 8.912279 8.577352 6.171310 6.710044 4.822553 3.415412 2.090786 2.736351 4.884205 3.333054 4.513330 3.841860 2.211300 5.742142 4.766022 5.344877 1.097024 7.042060 6.904742 6.111382 7.047320 6.137152 4.097943 8.165954 7.162140 9.217539 8.326066 9.282350 5.976289 4.145291 5.909030 5.850385 5.711296 0.000000 10.878620 6.196308 4.146271 4.485217 3.206161 3.269958 3.964606 1.023182 2.467551 4.708460 6.158508 4.414935 2.081662 7.173466 6.772773 5.682325 2.621991 4.583458 8.511292 8.172952 8.935595 3.739126 2.094430 5.698792 4.823412 6.774644 6.045087 6.916097 7.076608 6.299527 6.175846 6.484474 5.626946 2.470229 0.000000 3.027842 13.255086 13.255990 11.793162 8.860464 6.558721 5.799664 8.661646 10.680587 4.730148 3.456813 5.241598 7.305295 2.178725 3.917921 4.852896 6.985619 13.096329 1.093531 3.448554 2.179846 11.763986 9.280731 13.836072 13.832220 15.147384 15.145159 15.757993 2.483044 5.011375 4.607099 4.233998 5.860005 7.847045 9.327020 0.000000 3.030346 14.029557 12.744130 12.542440 9.819174 7.086393 4.873163 8.537257 10.853376 4.683782 3.458567 5.950059 7.193428 3.921453 2.178063 6.415294 6.183631 13.230521 3.448242 1.093628 2.181242 12.157972 9.682014 14.136147 13.595132 15.267084 14.760003 15.555599 5.014002 2.512783 6.855497 5.775559 7.328768 6.584080 8.777614 4.351365 0.000000 12.795047 4.014537 3.319740 3.229669 3.216631 4.464517 6.060794 2.479827 1.024191 6.518635 8.004902 5.804634 3.808592 8.875595 8.761235 6.697538 4.788287 2.499701 10.267348 10.165682 10.833389 2.077371 2.115137 3.416078 3.066889 4.490156 4.229270 4.817289 8.601263 8.352730 7.150826 7.592572 6.266993 4.783980 2.349381 10.992029 10.824485 0.000000 17.813824 2.894153 5.726139 5.316131 7.314073 9.291325 11.331617 7.734382 5.536672 11.599462 13.058769 10.612717 9.001425 13.756326 13.915835 11.059912 10.104840 3.457304 15.158000 15.300579 15.864995 4.735372 6.842127 2.171739 3.897872 1.093095 3.449195 2.186981 13.300677 13.555209 11.385132 11.965672 10.292587 10.108727 7.671677 15.752408 15.994167 5.340695 0.000000 17.370388 5.722040 2.894320 5.491892 7.581743 9.343049 10.430821 7.091094 5.323706 11.182765 12.647718 10.664880 8.468232 13.616893 13.214915 11.637284 9.084636 3.460338 14.982545 14.613981 15.430632 4.743950 6.695039 3.905463 2.173576 3.449742 1.092943 2.187992 13.391968 12.621301 12.039323 12.530105 11.204061 8.625970 6.499423 15.749062 15.126083 4.948860 4.362172 0.000000 18.605384 4.952569 4.955206 6.173302 8.377447 10.245659 11.801659 8.277432 6.210661 12.343238 13.826030 11.590902 9.636937 14.699628 14.508366 12.311285 10.488883 3.945940 16.094657 15.916199 16.647701 5.468878 7.646865 3.422832 3.418730 2.174277 2.173704 1.094318 14.376285 13.989841 12.713360 13.201612 11.678043 10.225900 7.904483 16.797999 16.495001 5.835903 2.519272 2.520001 0.000000 C19H13BrCl2N4O2 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 0 467.0388999999997 AuxInfo=1/0/N:16,28,26,27,14,15,19,20,17,12,11,21,24,25,13,18,10,22,23,1,2,3,7,6,8,9,4,5/E:(3,4)(5,6)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,27.1,28.1/rA:41BrClClO1O1N2N2NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s6s10;s6s8;s11;s11;s12;s7s13;;s14;s15;s1s19s20;s4s9s18;s5s8s9;s2s18;s3s18;s24;s25;s26s27;s14;s15;s16;s16;s16;s17;s8;s19;s20;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4539492 0.0296196 0.0284916 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= 20301 NPrTT= 102536 LenC2= 14418 LenP2D= 43536. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 6.74D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 292 293 293 293 293 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2032.66783858859 -2031.78856176277 0.879276825819 -2032.66090377455 -0.872342011773 -2033.13947547963 -0.478571705080 -2033.15702756907 -0.017552089443 -2033.19160284166 -0.034575272595 -2033.19407468370 -0.002471842034 -2033.19514525530 -0.001070571606 -2033.19538630279 -0.000241047484 -2033.19543079050 -0.000044487715 -2033.19544242845 -0.000011637946 -2033.19544576106 -0.000003332610 -2033.19544594975 -0.000000188693 -2033.19544597402 -0.000000024269 -2033.19544597721 -0.000000003193 -2033.19544597745 -0.000000000234 -2033.19544597745 0.000000000002 -2033.19544597748 -0.000000000030 -2033.19544598 18 2.016523957871e+03 -9.806788747667e+03 3.240516927445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1386375208. IVT= 337957 IEndB= 337957 NGot= 2818572288 MDV= 1449203031 LenX= 1449203031 LenY= 1449098261 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= 52326 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= 2818571551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1386049979. 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= 52326 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= 2.30D-14 1.00D-09 XBig12= 1.07D+03 1.66D+01. AX will form 124 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.87D+02 1.82D+00. 123 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 9.19D-01 1.24D-01. 123 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 1.33D-03 3.57D-03. 114 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 5.53D-07 7.28D-05. 32 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 5.86D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.58D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 642 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.745 4.812 260.041 20.220 17.498 151.242 788.402 13.439 563.931 44.150 69.935 294.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4680.100S Sat Sep 2 17:27:45 2017 -100.73272 -100.72467 -18.77167 -18.76591 -14.06823 -14.06743 -14.02862 -14.02295 -10.06214 -10.04392 -10.00652 -10.00459 -10.00171 -9.97285 -9.97079 -9.96834 -9.96596 -9.96180 -9.95195 -9.95056 -9.94911 -9.93541 -9.92851 -9.92740 -9.92718 -9.92183 -9.90245 -9.21166 -9.20356 -7.03749 -7.02959 -7.02374 -7.02324 -7.01556 -7.01496 -1.00134 -0.97824 -0.93046 -0.89345 -0.87027 -0.85139 -0.84185 -0.81515 -0.80815 -0.77598 -0.76309 -0.73846 -0.72677 -0.69774 -0.69469 -0.68788 -0.67171 -0.64551 -0.61231 -0.59422 -0.58168 -0.57535 -0.56973 -0.55004 -0.54706 -0.54000 -0.51376 -0.49441 -0.49045 -0.48275 -0.47055 -0.45875 -0.43919 -0.43006 -0.42736 -0.42166 -0.41629 -0.41529 -0.40532 -0.39611 -0.39434 -0.39292 -0.38457 -0.38035 -0.37607 -0.37115 -0.36523 -0.36457 -0.36089 -0.35318 -0.34990 -0.33729 -0.32704 -0.32508 -0.32043 -0.30308 -0.29937 -0.28708 -0.28660 -0.27980 -0.27021 -0.26278 -0.25889 -0.25547 -0.24824 -0.24621 -0.24500 -0.23944 -0.22778 -0.21342 -0.20837 -0.10179 -0.08852 -0.08300 -0.07823 -0.07306 -0.06063 -0.05546 -0.04998 -0.03832 -0.01687 -0.01295 0.01977 0.04207 0.04642 0.05192 0.05529 0.05623 0.06378 0.08593 0.08842 0.09515 0.10060 0.10448 0.11147 0.11557 0.11974 0.12026 0.13026 0.14635 0.15118 0.15764 0.16035 0.16278 0.16663 0.17223 0.17907 0.18476 0.18906 0.20085 0.20448 0.21078 0.21949 0.22101 0.23068 0.23280 0.23624 0.24136 0.24314 0.24709 0.25011 0.25868 0.26343 0.27206 0.27679 0.28640 0.28958 0.29310 0.30515 0.30606 0.30696 0.30940 0.31540 0.32248 0.32720 0.32853 0.33266 0.33773 0.33935 0.34456 0.34620 0.35061 0.35658 0.35834 0.35961 0.36920 0.36950 0.37306 0.38061 0.38712 0.38864 0.39086 0.39577 0.39643 0.40204 0.40756 0.41273 0.41675 0.42645 0.43000 0.43337 0.44087 0.44413 0.44895 0.45822 0.46332 0.46700 0.48671 0.49016 0.49648 0.50480 0.50995 0.51741 0.51772 0.52818 0.53566 0.54018 0.55136 0.56132 0.56799 0.56996 0.57559 0.58987 0.59138 0.59602 0.60720 0.62993 0.63626 0.64179 0.64647 0.65683 0.67343 0.67469 0.68148 0.69523 0.70436 0.71500 0.72049 0.73219 0.73857 0.74053 0.74913 0.75718 0.76353 0.77996 0.79325 0.80504 0.80713 0.82487 0.83194 0.84585 0.85575 0.86033 0.88468 0.88939 0.90378 0.92161 0.92571 0.93320 0.94560 0.96120 0.96695 0.97020 0.97769 1.00506 1.00856 1.03269 1.03654 1.04807 1.07251 1.07474 1.10201 1.10923 1.11181 1.11687 1.15735 1.17247 1.17903 1.18939 1.21821 1.22751 1.24518 1.28723 1.31520 1.37074 1.37174 1.41084 1.45058 1.45680 1.53424 1.64705 1.67969 5.85720 5.87083 5.88246 5.89408 5.89984 5.91593 7.48426 8.79113 8.85184 22.24080 22.28175 22.36491 22.37795 22.45695 22.49298 22.52134 22.52901 22.55205 22.56157 22.59920 22.61076 22.61143 22.63770 22.64124 22.68415 22.69254 22.74738 22.76595 31.42796 31.46197 31.50659 31.55521 41.51372 41.52576 217.69271 217.76255 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 Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.013214 -0.002674 -0.033516 -0.143594 -0.143190 0.017424 -0.020548 -0.491599 -0.440951 0.033417 0.336491 0.080854 0.257671 -0.349381 -0.353670 -0.784007 -0.472080 0.408197 -0.200164 -0.190736 -0.217329 0.187941 0.278126 -0.291678 -0.262152 -0.232237 -0.231398 -0.201640 0.250311 0.271280 0.242670 0.242697 0.260856 0.243627 0.320405 0.252882 0.252012 0.331125 0.267264 0.267067 0.247016 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 25 26 27 28 Br Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C 0.013214 -0.002674 -0.033516 -0.143594 -0.143190 0.017424 -0.020548 -0.171194 -0.109827 0.033417 0.336491 0.080854 0.257671 -0.099070 -0.082390 -0.037784 -0.228453 0.408197 0.052717 0.061276 -0.217329 0.187941 0.278126 -0.291678 -0.262152 0.035026 0.035669 0.045377 0.00000 -1.53803011e+00 -1.28548253e+00 -2.31773318e+00 5.23745207e+02 4.81226086e+00 2.60041326e+02 2.02202478e+01 1.74978461e+01 1.51242030e+02 -7.6242 -3.6531 -2.1652 -0.0027 -0.0025 -0.0018 4.4696 10.7852 11.6913 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 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|A|A|A|A|A|A 2.5516 10.6595 11.0650 29.2719 35.4374 49.4983 56.3424 67.2396 77.2401 88.5687 96.0319 128.9770 151.8741 170.4803 176.7751 185.5428 190.6470 191.6831 202.1002 240.8126 247.5248 263.4163 298.9064 315.5378 340.1094 354.8495 376.5980 399.5640 407.6214 413.1293 422.9638 433.5466 465.2441 479.0094 517.0560 528.7974 544.5978 549.9410 567.2327 585.8986 608.1009 617.7025 627.7661 646.4475 668.8981 702.8173 714.5652 716.0157 723.3692 735.9113 745.6465 774.5437 779.1159 795.6923 829.6007 842.4580 876.8027 888.0502 897.7088 940.1751 949.5168 959.3124 973.8534 975.0078 987.2640 1007.5460 1028.2903 1039.2838 1049.7567 1063.5334 1065.4205 1107.5704 1124.1775 1131.0006 1139.8904 1154.6728 1189.7672 1194.0763 1224.5798 1236.2689 1281.8061 1293.8160 1311.1955 1346.0849 1359.9498 1365.9747 1391.0277 1396.6551 1412.2008 1412.5735 1419.3523 1429.3484 1437.0911 1459.1606 1469.4898 1485.1153 1526.3792 1529.7333 1559.2943 1569.8133 1588.5882 1595.1070 1644.0853 1700.9688 2989.0061 3076.2811 3112.1779 3117.5339 3155.1886 3157.2982 3157.6096 3174.9258 3176.0187 3179.1273 3186.5903 3515.0452 3527.5133 11.1910 7.6389 7.7709 9.0547 7.8988 5.7135 6.6176 8.4295 7.6422 9.1659 7.8859 6.3037 11.3207 13.8390 7.6390 4.3661 4.4326 1.1300 8.2587 5.5910 9.5511 7.0278 10.2486 3.6257 6.5522 6.4903 6.6120 5.8054 3.3725 5.7328 9.5727 7.5708 5.1042 4.6106 5.3148 2.8507 3.2753 1.7910 4.0532 5.8396 2.0224 1.8143 4.8489 7.7781 7.2473 7.1398 7.4550 4.4335 5.7229 4.2680 9.3681 3.9541 1.5219 5.7396 1.3073 1.5662 7.2366 1.5631 1.3600 3.7526 4.9820 1.3681 1.3375 1.3773 6.1951 4.6075 2.9963 1.7490 3.1519 2.3975 3.3547 1.6502 2.8899 2.5470 2.5880 1.4696 1.1159 1.4014 3.0889 3.5552 1.9332 1.3585 3.8623 4.7165 10.4943 4.7327 3.8105 1.3148 2.2446 2.2208 2.9079 2.3508 1.9340 1.1940 1.3087 2.2254 3.4190 5.3215 6.9211 7.6021 8.0887 6.1753 6.7725 9.0797 1.0403 1.0925 1.0922 1.1012 1.0878 1.0883 1.0880 1.0964 1.0931 1.0974 1.0995 1.0776 1.0766 0.0000 0.0005 0.0006 0.0046 0.0058 0.0082 0.0124 0.0225 0.0269 0.0424 0.0428 0.0618 0.1538 0.2370 0.1406 0.0886 0.0949 0.0245 0.1987 0.1910 0.3448 0.2873 0.5395 0.2127 0.4466 0.4815 0.5525 0.5461 0.3302 0.5765 1.0090 0.8384 0.6509 0.6233 0.8372 0.4697 0.5723 0.3191 0.7684 1.1811 0.4406 0.4079 1.1259 1.9151 1.9105 2.0779 2.2428 1.3392 1.7643 1.3618 3.0688 1.3976 0.5443 2.1410 0.5301 0.6549 3.2778 0.7263 0.6458 1.9544 2.6464 0.7418 0.7474 0.7714 3.5576 2.7558 1.8667 1.1130 2.0464 1.5978 2.2436 1.1927 2.1518 1.9196 1.9813 1.1544 0.9307 1.1773 2.7291 3.2014 1.8714 1.3399 3.9123 5.0352 11.4354 5.2029 4.3442 1.5111 2.6375 2.6109 3.4515 2.8298 2.3533 1.4978 1.6651 2.8918 4.6933 7.3369 9.9148 11.0377 12.0268 9.2574 10.7857 15.4779 5.4758 6.0912 6.2330 6.3057 6.3803 6.3916 6.3914 6.5114 6.4964 6.5349 6.5782 7.8445 7.8933 0.4745 0.0968 0.2460 1.4406 0.9706 0.6235 2.4789 3.3565 1.6281 1.4556 1.7499 0.5447 0.2110 0.5265 3.0486 2.1714 0.1286 0.6637 6.7554 0.7362 2.6553 1.5762 7.2613 1.6947 0.5459 1.4113 2.2205 5.1383 0.1753 2.5299 16.6920 15.0339 2.6691 5.7287 0.1793 69.5178 24.1316 79.9187 35.2052 36.9163 29.8337 41.9047 3.9189 16.2802 15.7650 2.9443 60.1627 3.5993 12.8878 15.2115 47.1617 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