Gaussian 09 GINC-KIMIK2154 CBGUSER 000158756 EM64L-G09RevD.01 1-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 406.6581095999999 0 1 AuxInfo=1/0/N:16,17,24,18,19,15,20,26,21,22,25,23,1,5,3,4,14,13,12,6,10,11,7,8,9,2/E:(15,16)/CRV:7.3,8.3,9.3,10.3,20.1,22.1,23.1,25.1/rA:43ClSFFFO1O1OO1OO1NNNCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;;s16;s2s15;s14s16;s6s12s17;s7s13s15;s8s9s19;s2s3s4;s13;s1s5s23;s10s11s24;s15;s16;s16;s17;s17;s18;s18;s12;s19;s13;s14;s14;s24;s24;s25;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11472.inp" -scrdir="/scratch/" chk=000158756.chk nprocshared=12 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 000158756 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 35 32 19 19 19 16 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 2 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 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 1 2 2 3 4 5 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 19 19 23 24 24 24 25 25 18 23 23 23 25 20 21 22 42 22 26 43 26 15 20 34 21 24 36 19 37 38 18 21 27 17 19 28 29 20 30 31 32 33 22 35 25 26 39 40 41 1.7779 1.8228 1.8155 1.3589 1.3613 1.3636 1.228 1.2294 1.3585 0.9809 1.2248 1.3534 0.981 1.2249 1.4447 1.3872 1.0164 1.3877 1.4443 1.0152 1.4649 1.0196 1.0193 1.5306 1.5273 1.0982 1.5301 1.5328 1.0982 1.0988 1.5193 1.0964 1.0957 1.0943 1.0959 1.518 1.0956 1.5193 1.507 1.0936 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 22 26 15 15 20 21 21 24 19 19 37 12 12 12 18 18 21 17 17 17 19 19 28 16 16 16 20 20 30 2 2 2 15 15 32 14 14 14 16 16 22 6 6 12 7 7 13 8 8 9 2 2 2 3 3 4 13 13 13 26 26 39 1 1 1 5 5 23 10 10 11 2 8 10 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 23 42 43 20 34 34 24 36 36 37 38 38 18 21 27 21 27 27 19 28 29 28 29 29 20 30 31 30 31 31 15 32 33 32 33 33 16 22 35 22 35 35 12 17 17 13 15 15 9 19 19 3 4 25 4 25 25 26 39 40 39 40 40 5 23 41 23 41 41 11 24 24 98.3988 111.8752 112.0171 122.8316 118.1216 119.0285 122.6375 119.7968 117.5543 109.5583 109.5501 106.0907 112.3711 108.8897 107.4316 113.3667 107.8834 106.5638 112.8481 109.1438 108.7099 109.3985 110.0895 106.4438 112.4181 110.0005 110.5628 108.2434 107.2446 108.2315 113.762 108.0139 107.6719 110.6071 109.1547 107.4022 109.5145 106.6572 108.683 111.3075 111.101 109.4448 125.1743 123.2608 111.5637 124.7644 123.0063 112.2189 122.6559 112.2666 125.0658 110.5118 109.3709 112.8416 106.3447 109.4299 108.106 112.9182 107.2008 109.3246 108.5965 108.5987 110.1859 107.8998 112.8756 108.9867 107.8109 106.9691 112.0403 123.2103 113.5664 123.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 18 18 18 42 42 43 43 20 20 20 34 34 34 15 15 34 34 24 24 36 36 21 21 21 36 36 36 37 37 37 38 38 38 12 12 12 21 21 21 27 27 27 12 12 18 18 27 27 19 19 19 28 28 28 29 29 29 17 17 17 28 28 28 29 29 29 16 16 30 30 31 31 14 14 16 16 35 35 2 2 2 3 3 3 4 4 4 13 13 39 39 40 40 2 2 2 2 2 2 8 8 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 18 18 18 23 23 23 22 22 26 26 15 15 15 15 15 15 20 20 20 20 21 21 21 21 24 24 24 24 24 24 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 15 32 33 3 4 25 9 19 11 24 18 21 27 18 21 27 6 17 6 17 7 15 7 15 26 39 40 26 39 40 16 22 35 16 22 35 2 32 33 2 32 33 2 32 33 7 13 7 13 7 13 20 30 31 20 30 31 20 30 31 14 22 35 14 22 35 14 22 35 6 12 6 12 6 12 8 9 8 9 8 9 1 5 41 1 5 41 1 5 41 10 11 10 11 10 11 179.9985 56.7997 -58.9013 -57.1135 59.6321 179.9999 0.3253 179.1374 0.0181 179.933 88.298 -145.2505 -30.2104 -90.1344 36.3171 151.3572 0.0083 -179.6029 178.4271 -1.1841 -0.0007 178.8513 178.741 -2.407 -90.0026 150.4381 31.0089 91.2291 -28.3302 -147.7594 175.0435 -64.3963 53.5071 59.0494 179.6096 -62.487 63.0713 -175.1571 -57.1969 -60.9291 60.8425 178.8027 -178.6865 -56.9149 61.0453 -6.0489 175.0757 119.828 -59.0474 -121.6496 59.4749 177.0225 56.3227 -63.1582 55.1669 -65.5328 174.9863 -60.5503 178.75 59.2691 179.9784 62.2904 -59.9528 -58.3097 -175.9978 61.759 58.3275 -59.3605 178.3963 0.3853 -179.9948 122.0909 -58.2892 -121.3426 58.2773 148.0403 -33.1816 -92.5561 86.222 30.6393 -150.5826 66.8761 -174.0502 -56.6125 -56.6116 62.4621 179.8998 -172.0342 -52.9605 64.4771 0.5719 -179.5133 119.3232 -60.762 -120.8511 59.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 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 43 43 43 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= 19701 NPrTT= 99385 LenC2= 14820 LenP2D= 43645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.36D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00179 0.00245 0.00343 0.00417 0.00441 0.00476 0.00485 0.00539 0.00567 0.00825 0.01003 0.01121 0.01339 0.01447 0.01495 0.01972 0.02235 0.02343 0.02353 0.03195 0.03472 0.03632 0.03826 0.03918 0.04148 0.04696 0.04718 0.04849 0.05236 0.05288 0.05380 0.05431 0.05668 0.06111 0.06291 0.06539 0.06873 0.06937 0.07608 0.07679 0.08677 0.09014 0.09158 0.10279 0.11728 0.12517 0.12760 0.13765 0.14317 0.14838 0.15644 0.15909 0.15998 0.16107 0.16210 0.16265 0.18252 0.18502 0.18696 0.19787 0.20067 0.20666 0.21184 0.21944 0.22174 0.22718 0.23197 0.23360 0.23883 0.24308 0.24517 0.24727 0.25095 0.25143 0.25318 0.25606 0.26296 0.26711 0.26894 0.27376 0.28117 0.28824 0.29435 0.30058 0.30575 0.30961 0.31733 0.32136 0.33468 0.33733 0.33838 0.33882 0.33967 0.34034 0.34169 0.34335 0.34344 0.34394 0.34472 0.35971 0.36079 0.38766 0.39720 0.40894 0.44312 0.44485 0.45071 0.45559 0.46537 0.47419 0.48439 0.49039 0.51155 0.51279 0.51396 0.52805 0.53537 0.55746 0.86821 0.91350 0.92582 0.93097 RFO step: Lambda=-2.92221962D-08. 1 2 3 0.00145552 0.00000105 0.00000000 0.00000053 0.00000003 0.00000003 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 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 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 3.51058 3.59310 3.53380 2.70344 2.72749 2.69113 2.41111 2.40264 2.64642 1.88216 2.36352 2.65580 1.87854 2.35186 2.76052 2.60796 1.94317 2.58718 2.76789 1.93275 2.75792 1.92963 1.92434 2.92879 2.92724 2.10218 2.92001 2.94695 2.08914 2.08871 2.88795 2.09793 2.08334 2.08157 2.08272 2.89078 2.12104 2.91716 2.86726 2.09084 2.09198 2.07777 1.76912 1.89919 1.92262 2.12639 2.00565 2.14498 2.10353 2.13349 2.04127 2.02888 2.03439 2.03535 1.95827 1.86293 1.90153 1.99615 1.83541 1.90814 2.00634 1.88299 1.93890 1.86513 1.90490 1.85823 1.94009 1.89878 1.93867 1.87129 1.94619 1.86538 1.98968 1.88424 1.82048 1.97297 1.88550 1.90354 1.92965 1.87348 1.98513 1.98655 1.86384 1.82535 2.11561 2.14687 2.02068 2.14252 2.11707 2.02355 2.12244 1.96699 2.19330 1.97315 1.94340 1.94278 1.82638 1.91645 1.85474 1.96898 1.93617 1.92711 1.89203 1.88653 1.84828 1.90470 1.93269 1.87761 1.90802 1.90308 1.93713 2.14427 1.95211 2.18680 1.73831 -0.46940 -2.49247 -1.52815 0.52213 2.58831 0.00407 -3.10703 -0.02706 3.11105 1.19537 -2.88827 -0.82967 -2.06211 0.13743 2.19603 -0.06345 3.07168 -3.07981 0.05531 -0.07602 3.07462 -3.10807 0.04257 -3.10387 1.05267 -0.99088 -0.06621 -2.19285 2.04678 -2.54973 -0.37360 1.63675 1.22704 -2.88002 -0.86967 1.03445 -3.08818 -0.98017 -1.09066 1.06990 -3.10527 3.09904 -1.02359 1.08443 -0.04727 3.08542 2.12930 -1.02120 -2.10152 1.03116 2.90900 0.85234 -1.19626 0.83022 -1.22644 3.00814 -1.20036 3.02617 0.97756 -2.82528 1.34772 -0.65733 -0.73658 -2.84676 1.43138 1.26634 -0.84385 -2.84889 -0.77146 2.37673 1.30179 -1.83321 -2.94514 0.20304 -3.02154 0.15202 -0.88024 2.29332 1.14744 -1.96218 1.00434 3.10345 -1.07984 -1.19411 0.90500 3.00489 3.12307 -1.06100 1.03889 0.02701 -3.11817 2.17837 -0.96681 -2.10891 1.02910 0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 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-0.00033 0.00046 0.00051 0.00052 0.00058 0.00045 0.00050 3.51077 3.59313 3.53380 2.70342 2.72741 2.69104 2.41113 2.40265 2.64653 1.88218 2.36351 2.65596 1.87855 2.35181 2.76052 2.60791 1.94316 2.58720 2.76787 1.93276 2.75797 1.92966 1.92437 2.92882 2.92714 2.10219 2.92007 2.94693 2.08916 2.08872 2.88792 2.09789 2.08334 2.08157 2.08272 2.89075 2.12107 2.91716 2.86722 2.09085 2.09199 2.07777 1.76908 1.89912 1.92253 2.12640 2.00566 2.14500 2.10351 2.13349 2.04128 2.02890 2.03435 2.03526 1.95836 1.86282 1.90152 1.99611 1.83541 1.90822 2.00648 1.88288 1.93895 1.86503 1.90483 1.85831 1.94000 1.89874 1.93873 1.87131 1.94625 1.86538 1.98972 1.88418 1.82052 1.97290 1.88549 1.90360 1.92952 1.87354 1.98518 1.98667 1.86380 1.82530 2.11562 2.14680 2.02075 2.14257 2.11704 2.02354 2.12241 1.96699 2.19334 1.97317 1.94340 1.94283 1.82637 1.91642 1.85469 1.96898 1.93624 1.92709 1.89199 1.88658 1.84821 1.90465 1.93273 1.87753 1.90804 1.90311 1.93717 2.14424 1.95210 2.18684 1.73797 -0.46964 -2.49277 -1.52773 0.52257 2.58870 0.00417 -3.10694 -0.02705 3.11112 1.19548 -2.88823 -0.82961 -2.06161 0.13787 2.19649 -0.06331 3.07193 -3.08010 0.05514 -0.07614 3.07440 -3.10811 0.04243 -3.10377 1.05277 -0.99073 -0.06618 -2.19283 2.04686 -2.54992 -0.37369 1.63666 1.22706 -2.87989 -0.86954 1.03418 -3.08855 -0.98050 -1.09083 1.06964 -3.10550 3.09880 -1.02392 1.08413 -0.04775 3.08504 2.12883 -1.02157 -2.10197 1.03082 2.90869 0.85209 -1.19651 0.83003 -1.22657 3.00801 -1.20061 3.02597 0.97737 -2.82566 1.34728 -0.65775 -0.73709 -2.84734 1.43082 1.26583 -0.84441 -2.84944 -0.77294 2.37513 1.30021 -1.83490 -2.94668 0.20139 -3.02156 0.15199 -0.88030 2.29325 1.14737 -1.96227 1.00397 3.10306 -1.08016 -1.19453 0.90456 3.00452 3.12270 -1.06140 1.03857 0.02746 -3.11766 2.17889 -0.96623 -2.10847 1.02960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.007890 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.878667e-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 1 2 2 3 4 5 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 19 19 23 24 24 24 25 25 18 23 23 23 25 20 21 22 42 22 26 43 26 15 20 34 21 24 36 19 37 38 18 21 27 17 19 28 29 20 30 31 32 33 22 35 25 26 39 40 41 1.8577 1.9014 1.87 1.4306 1.4433 1.4241 1.2759 1.2714 1.4004 0.996 1.2507 1.4054 0.9941 1.2446 1.4608 1.3801 1.0283 1.3691 1.4647 1.0228 1.4594 1.0211 1.0183 1.5498 1.549 1.1124 1.5452 1.5595 1.1055 1.1053 1.5282 1.1102 1.1025 1.1015 1.1021 1.5297 1.1224 1.5437 1.5173 1.1064 1.107 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 22 26 15 15 20 21 21 24 19 19 37 12 12 12 18 18 21 17 17 17 19 19 28 16 16 16 20 20 30 2 2 2 15 15 32 14 14 14 16 16 22 6 6 12 7 7 13 8 8 9 2 2 2 3 3 4 13 13 13 26 26 39 1 1 1 5 5 23 10 10 11 2 8 10 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 23 42 43 20 34 34 24 36 36 37 38 38 18 21 27 21 27 27 19 28 29 28 29 29 20 30 31 30 31 31 15 32 33 32 33 33 16 22 35 22 35 35 12 17 17 13 15 15 9 19 19 3 4 25 4 25 25 26 39 40 39 40 40 5 23 41 23 41 41 11 24 24 101.363 108.8155 110.1579 121.8329 114.9152 122.8984 120.5233 122.2398 116.9559 116.2463 116.5621 116.6169 112.2005 106.7378 108.9497 114.371 105.1614 109.3284 114.955 107.8872 111.0906 106.8643 109.1428 106.4686 111.1592 108.7922 111.0776 107.2172 111.5083 106.8787 114.0002 107.959 104.3061 113.0426 108.0312 109.0646 110.561 107.3425 113.7397 113.821 106.79 104.5849 121.2157 123.0067 115.7765 122.7574 121.2995 115.9411 121.6067 112.7005 125.667 113.0531 111.3488 111.3132 104.6436 109.8042 106.2689 112.8143 110.9342 110.4153 108.4054 108.0902 105.8988 109.1312 110.7348 107.5791 109.3217 109.0384 110.9896 122.8575 111.8479 125.2942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 18 18 18 42 42 43 43 20 20 20 34 34 34 15 15 34 34 24 24 36 36 21 21 21 36 36 36 37 37 37 38 38 38 12 12 12 21 21 21 27 27 27 12 12 18 18 27 27 19 19 19 28 28 28 29 29 29 17 17 17 28 28 28 29 29 29 16 16 30 30 31 31 14 14 16 16 35 35 2 2 2 3 3 3 4 4 4 13 13 39 39 40 2 2 2 2 2 2 8 8 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 18 18 18 23 23 23 22 22 26 26 15 15 15 15 15 15 20 20 20 20 21 21 21 21 24 24 24 24 24 24 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 15 32 33 3 4 25 9 19 11 24 18 21 27 18 21 27 6 17 6 17 7 15 7 15 26 39 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-55.3941 -120.8318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 406.6581095999999 AuxInfo=1/0/N:16,17,24,18,19,15,20,26,21,22,25,23,1,5,3,4,14,13,12,6,10,11,7,8,9,2/E:(15,16)/CRV:7.3,8.3,9.3,10.3,20.1,22.1,23.1,25.1/rA:43ClSFFFO1O1OO1OO1NNNCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;;s16;s2s15;s14s16;s6s12s17;s7s13s15;s8s9s19;s2s3s4;s13;s1s5s23;s10s11s24;s15;s16;s16;s17;s17;s18;s18;s12;s19;s13;s14;s14;s24;s24;s25;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.439175 0.000000 3.017207 2.621329 0.000000 3.935807 2.605492 2.177336 0.000000 2.551567 3.972493 2.737430 2.627285 0.000000 8.216607 4.830589 6.289212 5.366727 7.910637 0.000000 6.446685 3.786163 5.775314 6.179735 7.682253 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2.421648 2.456245 4.876179 1.464704 11.003931 3.850573 8.524194 7.262970 4.432506 9.826451 6.177704 2.461027 10.095484 4.206213 0.000000 1.857717 2.824600 2.434349 2.390512 1.424085 7.046282 5.639036 9.104944 10.373458 5.814456 6.660861 5.941009 5.124715 10.263898 5.292804 8.178146 7.779987 4.239903 9.553736 6.803699 5.185861 9.643155 1.543695 5.523752 0.000000 7.125675 5.846835 3.961199 4.210230 5.673080 7.662075 4.305734 10.600052 12.610688 1.405389 1.244552 6.148956 2.484140 12.272113 4.942624 9.792005 8.580912 5.256763 11.154081 7.379914 3.767879 11.500733 4.775800 1.517286 5.927720 0.000000 7.000188 3.838035 4.842099 4.510851 7.006432 2.676609 3.175116 6.892096 8.595476 4.724024 6.304276 2.104013 2.760507 7.601328 1.112426 5.223228 4.134374 2.131047 6.632057 2.705248 2.185787 7.406481 4.672133 4.173226 6.149999 5.087374 0.000000 8.403619 5.692435 8.099865 8.002758 9.772265 2.565211 6.557237 4.005245 4.438271 9.701383 11.159577 3.969822 7.493227 2.563177 5.026772 1.105526 2.158520 5.205814 2.157407 2.655318 6.349257 3.485846 7.521859 8.801140 8.430135 9.968759 5.139695 0.000000 7.118742 4.889009 7.273481 7.502037 8.840070 3.308219 6.089853 3.085988 3.620560 9.616771 10.866640 3.775268 7.295059 2.833500 4.955070 1.105300 2.199660 5.003693 2.187253 2.872876 6.073634 2.748951 6.738615 8.478887 7.466407 9.730171 5.436402 1.771070 0.000000 8.709120 5.958390 7.694941 8.068863 9.924443 2.859773 5.159129 3.336258 4.855252 8.945987 10.049238 3.064220 6.521548 4.022430 4.352306 2.173789 1.110175 5.262102 2.775791 2.138309 5.270249 3.619358 7.558679 7.640299 8.737562 8.947618 4.414010 2.548178 3.100640 0.000000 7.295254 4.961994 6.588400 7.319447 8.783212 3.354579 4.338797 2.385714 4.331637 8.604040 9.493465 2.552143 6.048014 4.332245 4.012651 2.197351 1.102458 4.805695 2.958230 2.187771 4.692518 3.131663 6.540917 7.037230 7.590781 8.443678 4.513517 3.084554 2.531493 1.777252 0.000000 5.372085 2.473900 3.525810 2.281832 4.934401 3.930312 4.076076 8.057495 9.525420 4.032443 5.898400 3.465642 2.870892 8.594251 2.225271 6.281088 5.593451 1.101521 7.827250 4.138807 2.917222 8.482229 2.800333 4.170450 4.111125 4.695271 2.491886 6.171757 6.064822 6.235795 5.871639 0.000000 5.702469 2.421896 4.595373 3.743972 6.019567 2.425619 4.451522 6.778614 8.016811 5.724928 7.498851 2.704988 4.083389 6.875609 2.161983 4.663463 4.232921 1.102127 6.222598 2.829793 3.527973 6.998997 3.752823 5.485089 4.879635 6.276073 2.441327 4.455450 4.451636 4.947732 4.702835 1.794745 0.000000 6.116496 3.579957 4.603431 5.429335 7.067648 3.252056 2.119751 4.515337 6.526174 6.362401 7.194837 1.028281 3.776201 6.390180 2.111146 3.964152 2.653867 3.215580 5.131321 2.122154 2.409478 5.378136 4.772576 4.739152 6.055393 6.143962 2.865554 4.503677 4.041850 3.223766 2.303655 4.142524 3.599585 0.000000 9.867527 7.472387 9.494911 9.891981 11.487366 4.538973 7.262367 2.689188 3.084545 11.199700 12.304990 5.135148 8.755684 2.169941 6.488957 2.168628 2.676423 7.117691 1.122408 4.065763 7.463677 2.112965 9.233243 9.866652 10.190000 11.205532 6.636821 2.611020 3.072257 2.370516 3.053549 8.150206 6.618271 5.217096 0.000000 6.334421 4.010542 3.429407 3.010076 5.431557 5.200690 3.242562 8.844875 10.681449 2.117507 3.808674 4.044815 1.022770 10.008186 2.645916 7.560172 6.467822 2.876776 9.002858 5.106012 2.101045 9.547571 3.624486 2.132970 5.086433 2.564415 2.687863 7.597769 7.531304 6.878153 6.551282 2.341319 3.805333 4.372199 9.101226 0.000000 10.359827 8.425812 10.785098 11.035573 12.299418 6.102011 9.256553 3.856021 2.290180 13.016598 14.246892 6.989889 10.649243 1.021115 8.270285 3.351924 4.685984 8.458013 2.119119 5.873855 9.379509 2.466459 10.275539 11.816509 10.906243 13.117212 8.546346 3.561596 3.552312 4.846751 5.001689 9.489874 7.783290 7.149589 2.757081 10.903946 0.000000 10.409095 8.030566 10.484464 10.448365 12.044306 5.025328 8.873409 4.514423 3.713160 12.224679 13.647412 6.389800 9.987058 1.018316 7.534760 2.851124 4.167215 7.712877 2.120382 5.100530 8.800169 3.339439 9.893116 11.260675 10.658485 12.468935 7.614765 2.529888 3.358396 4.186030 4.839246 8.670950 6.919885 6.765176 2.505773 10.119698 1.735328 0.000000 7.283138 5.732522 4.159718 5.105662 6.587881 6.931980 2.803274 9.112136 11.269401 3.174526 2.758355 5.087278 2.127810 11.157244 4.250038 8.702538 7.330619 5.129378 9.904927 6.374832 2.789528 10.139950 5.183831 1.106422 6.516457 2.141594 4.473691 9.027100 8.766103 7.574703 7.051481 4.994586 6.130067 4.825098 9.831673 2.897632 11.956256 11.418971 0.000000 5.680124 4.700973 2.570975 3.917147 4.923795 6.994592 2.802662 8.981215 11.024958 3.146368 2.773783 5.053019 2.121810 11.051959 4.188946 8.592694 7.390264 4.627783 9.864850 6.411506 2.758528 9.983380 3.785666 1.107028 4.949687 2.137942 4.753754 8.973059 8.431832 7.877470 7.032720 4.469368 5.721424 4.772850 9.987880 2.851515 11.806613 11.398798 1.766563 0.000000 2.427725 3.041758 3.386796 2.648618 2.063606 7.042876 6.374874 9.414738 10.495659 6.304858 7.416393 6.286614 5.735334 10.186569 5.631833 8.218778 7.987664 4.355267 9.616569 6.972714 5.788569 9.803790 2.192684 6.302058 1.099510 6.625991 6.401734 8.356795 7.465393 8.966825 7.922138 4.171412 4.784404 6.548066 10.312780 5.539249 10.834664 10.522084 7.323966 5.850841 0.000000 8.518280 7.211808 8.686994 9.799852 10.611317 6.322350 6.807020 0.995996 2.380298 11.423050 11.990758 5.621713 8.837327 4.367932 7.043158 3.875797 3.948788 7.646642 3.299261 5.295003 7.478230 1.962887 8.725130 9.589808 9.415357 11.068708 7.672682 4.947667 3.868214 4.286647 3.196806 8.735598 7.536494 5.123388 3.566374 9.459955 4.361844 5.281712 9.537484 9.331386 9.775707 0.000000 7.878980 6.474793 4.977047 4.269129 5.979251 8.136205 5.827313 11.848826 13.712700 0.994083 2.425939 7.104779 3.602826 13.041708 5.708082 10.608676 9.530147 5.660604 12.064556 8.156666 4.964252 12.594093 5.330224 3.290828 6.335271 1.981466 5.618829 10.595501 10.538390 9.899307 9.586940 4.787357 6.521880 7.352566 12.153199 3.064762 13.944311 13.118397 3.968744 3.932518 6.769826 12.409782 0.000000 0.2327964 0.0748326 0.0637103 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= 279 279 279 279 279 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 99385 LenC2= 14747 LenP2D= 43674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.25D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 283 283 283 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2238.37378407571 -2236.66303097426 1.710753101455 -2237.95146526916 -1.288434294901 -2238.87556838176 -0.924103112606 -2238.88092524513 -0.005356863369 -2238.97389548024 -0.092970235106 -2238.97971895189 -0.005823471648 -2238.98070907818 -0.000990126290 -2238.98090714875 -0.000198070577 -2238.98097986310 -0.000072714352 -2238.98100634891 -0.000026485801 -2238.98104847188 -0.000042122976 -2238.98104866422 -0.000000192335 -2238.98104926219 -0.000000597968 -2238.98104954707 -0.000000284886 -2238.98104967088 -0.000000123810 -2238.98104967502 -0.000000004141 -2238.98104967532 -0.000000000296 -2238.98104967542 -0.000000000104 -2238.98104967549 -0.000000000071 -2238.98104968 20 2.232639894771e+03 -1.092853186309e+04 3.635556188540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177237591. IVT= 312516 IEndB= 312516 NGot= 2818572288 MDV= 1656374658 LenX= 1656374658 LenY= 1656278117 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23986763e-01 -1.04513701e+00 4.67661035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 16 9 9 9 8 8 8 8 8 8 7 7 7 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 0.023821634 -0.014638376 0.021062040 -0.004983023 -0.010501512 0.043696070 0.043459534 -0.011863105 -0.035773286 -0.036476963 0.028537548 -0.034178961 0.013794266 0.042421175 -0.027996077 0.004776139 0.000081124 -0.054470974 -0.008688874 -0.020310228 0.041896490 0.014811729 -0.022091447 0.022805555 -0.011487176 0.035148193 -0.004155572 -0.014773237 0.022388491 -0.008500132 0.031948240 -0.019233027 0.018364200 -0.003643381 0.004036748 -0.005336530 -0.015542142 -0.006230537 -0.001710019 -0.008762334 -0.003483520 -0.007809167 -0.006833409 0.000352272 0.003847856 0.007798619 0.002688065 0.000964441 -0.003663025 -0.001595405 -0.002594763 -0.001188428 0.000134708 -0.028389243 -0.006743549 0.001146578 -0.002691263 -0.000863552 -0.001061251 0.049712841 0.024587438 0.017362491 -0.036969662 0.000477583 -0.014411092 -0.016541326 -0.003942576 -0.013703020 0.037775226 -0.007612792 0.007106191 -0.007240107 -0.026298566 -0.007227657 0.016784223 -0.008040042 -0.006137391 -0.004553221 -0.002509168 0.002235946 -0.008488598 -0.001670684 -0.003982015 -0.003170144 -0.004201305 0.003006998 -0.001745820 -0.000231813 -0.003910667 0.007229229 -0.000735925 0.003415386 0.006954502 0.005458566 -0.000611059 -0.003255104 -0.004376006 0.000024408 -0.003237774 0.001498353 -0.004717605 0.005313145 0.011498989 -0.008017040 0.011249278 -0.000243061 0.003838041 -0.002405906 -0.010549798 0.007424475 0.004611577 0.001674478 -0.004244216 -0.012251266 0.006241098 -0.008269111 -0.000098593 0.000113398 -0.005834744 0.003415446 -0.005439008 -0.004603256 0.004377596 0.000133902 0.010692408 0.006173293 0.007405871 0.004636038 0.007330498 0.054470974 0.016307324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2239.03237798704 -2239.03240903046 -0.000031043424 -2239.03240847256 0.000000557906 -2239.03240945281 -0.000000980253 -2239.03240951179 -0.000000058983 -2239.03240955080 -0.000000039004 -2239.03240955195 -0.000000001158 -2239.03240955234 -0.000000000381 -2239.03240955232 0.000000000017 -2239.03240955 9 2.230656392845e+03 -1.090756049892e+04 3.626675043576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177237591. IVT= 312516 IEndB= 312516 NGot= 2818572288 MDV= 1656374658 LenX= 1656374658 LenY= 1656278117 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= 48205 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V -100.734974 -88.130294 -24.321311 -24.311156 -24.308991 -18.842750 -18.823193 -18.794454 -18.778984 -18.761777 -18.738328 -14.055529 -14.034499 -13.974846 -10.124603 -10.079475 -10.069675 -10.046827 -10.028276 -10.006874 -9.981599 -9.975550 -9.961945 -9.959344 -9.908795 -9.904348 -9.213681 -7.731231 -7.040156 -7.025745 -7.024869 -5.755223 -5.749353 -5.739881 -1.172338 -1.136106 -1.117157 -1.046589 -1.029552 -0.977769 -0.967993 -0.951520 -0.948886 -0.876890 -0.857957 -0.824192 -0.814409 -0.770681 -0.736586 -0.717935 -0.709939 -0.679386 -0.654618 -0.621019 -0.599385 -0.590941 -0.584422 -0.561530 -0.540105 -0.536593 -0.525449 -0.517554 -0.513425 -0.498339 -0.481039 -0.474761 -0.465940 -0.464657 -0.452226 -0.443442 -0.440921 -0.435593 -0.433495 -0.430117 -0.421500 -0.417199 -0.409757 -0.401462 -0.397933 -0.393622 -0.388570 -0.381698 -0.375896 -0.373097 -0.369740 -0.366485 -0.362658 -0.358932 -0.351047 -0.348486 -0.346001 -0.341300 -0.333286 -0.326165 -0.320367 -0.312223 -0.305859 -0.299786 -0.296479 -0.293563 -0.287686 -0.262949 -0.248811 -0.247121 -0.245797 -0.235025 -0.228579 -0.209363 -0.180177 -0.078913 -0.076944 -0.061665 -0.055596 -0.045318 -0.038417 -0.029907 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0.859789 0.868572 0.871826 0.878435 0.888284 0.904370 0.911807 0.920525 0.932644 0.950164 0.959039 0.962526 0.976620 0.992405 0.999592 1.005139 1.018668 1.021980 1.039166 1.054579 1.065833 1.074574 1.084681 1.107130 1.122947 1.134871 1.151585 1.159686 1.170781 1.184259 1.205337 1.223486 1.248547 1.277394 1.310708 1.337042 1.400725 1.443431 1.476584 1.513783 1.576682 1.580321 1.650236 1.675613 1.683346 1.709130 1.769874 1.826555 2.032396 5.113478 5.123529 5.215568 5.861514 5.872211 5.883347 7.367889 8.622421 22.273863 22.355268 22.363962 22.409152 22.439938 22.458358 22.552921 22.565307 22.571101 22.610390 22.633972 22.670289 31.485576 31.488049 31.500135 41.415313 41.441484 41.500372 41.516579 41.535216 41.564219 52.882542 52.908349 52.985153 191.608948 217.495125 137.016976 121.096054 37.167671 37.167285 37.168138 29.116423 29.116092 29.116915 29.117136 29.117543 29.117700 22.044621 22.044520 22.049044 15.963343 15.959617 15.957597 15.957305 15.956779 15.957659 15.957806 15.956699 15.956097 15.959413 15.955593 15.957421 21.398203 18.392739 20.478524 20.497602 20.498646 17.451993 17.460996 17.473582 3.402904 3.677925 3.891452 2.511241 2.508774 2.400305 2.851682 2.432032 2.847069 2.124989 2.147308 2.546290 1.773716 2.095489 1.949561 1.562552 1.949040 1.983631 1.781826 1.870243 1.753914 1.957363 2.145221 1.802362 1.735028 1.601806 2.250897 1.612430 2.315148 2.133499 1.216193 1.936059 1.611751 1.353486 2.152609 1.684244 2.131732 1.857035 1.581503 1.714362 1.608986 1.996557 1.593231 2.034807 1.960448 1.844484 2.057741 1.842770 2.650321 2.454539 2.590658 2.965464 2.103526 2.298563 2.281197 2.931343 1.746250 2.108071 2.083119 1.655104 2.209211 1.553601 2.381418 1.893223 1.990727 2.401040 2.381427 2.471020 2.033377 2.014766 2.373940 2.318282 2.018811 2.372559 1.649211 2.904752 2.297671 2.291717 2.267259 2.499723 2.756632 2.191318 2.744076 1.650059 1.625702 2.745570 1.501239 1.760038 1.993715 1.724921 1.731499 1.896871 1.729494 1.801200 1.487561 1.673150 1.835540 1.640129 1.763251 2.005545 1.513826 1.714660 1.425964 1.781836 1.733452 1.608409 1.404598 2.168952 1.673481 1.426461 1.716358 1.723690 1.903182 1.613610 1.831012 1.531798 1.511217 1.959729 1.724239 1.701767 1.721696 1.936822 1.596491 1.689942 1.982259 1.739785 1.712129 1.737244 1.524769 1.584117 1.661511 1.927586 1.921008 1.912887 1.690614 2.210144 1.933302 2.457765 1.937408 2.147012 1.899035 2.207947 2.236443 1.891997 2.095812 2.102541 2.159316 3.063635 2.468132 2.542224 2.065936 2.647723 2.615726 2.921073 2.678401 2.572760 2.826591 2.268847 2.382658 2.249971 2.299453 2.254277 2.689285 2.663652 2.860851 2.456142 2.574177 2.463825 2.298581 2.538500 2.579476 2.564857 2.521565 2.346471 3.108269 2.508301 2.663181 2.851816 2.526641 2.737807 2.597884 2.628834 2.931939 2.701236 2.847907 2.707316 2.996868 2.814510 2.811488 2.883589 2.972368 2.875633 2.835693 3.028412 3.022571 2.886523 2.979527 3.099745 3.013519 3.020308 2.969460 2.932091 3.210852 3.092579 3.146110 3.331718 3.014232 3.127342 3.157599 2.988578 3.097184 2.844297 2.761427 2.916191 2.950829 2.898839 2.994213 3.038977 3.048447 3.052469 2.963508 3.076206 2.995556 2.903035 2.996179 2.917217 3.179813 3.202629 2.965328 3.250782 3.177676 4.067176 3.742957 4.585974 4.756945 5.167706 5.213138 5.121713 5.167299 6.265924 6.213339 6.473412 13.867550 13.855973 13.900111 16.517284 16.533307 16.522396 29.724815 34.755756 57.403941 57.406184 57.408583 57.406695 57.403173 57.382548 57.386609 57.403050 57.403223 57.383085 57.390438 57.379790 80.073530 80.072681 80.073804 105.853991 105.854500 105.843076 105.842775 105.844275 105.844453 135.442650 135.442793 135.434029 495.195294 561.719971 2.230656392845D+03 PT36948.100S Sat Sep 2 00:14:11 2017 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 42 43 Cl S F F F O O O O O O N N N 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 0.068658 0.284587 -0.115786 -0.119091 -0.120474 -0.228314 -0.220797 -0.403354 -0.184290 -0.381504 -0.219906 -0.378958 -0.344292 -0.535791 -0.278853 -0.396926 -0.579862 -0.644449 -0.192856 0.216596 0.222606 0.126685 0.070471 -0.461425 -0.323770 0.207117 0.304725 0.228580 0.262341 0.245246 0.250859 0.275975 0.337329 0.343003 0.232307 0.316397 0.262630 0.260866 0.258652 0.294116 0.291074 0.378559 0.391318 0.00000 -18.84275 -18.82319 -18.79445 -18.77898 -18.76178 -18.73833 -14.05553 -14.03450 -13.97485 -10.12460 -10.07947 -10.06968 -10.04683 -10.02828 -10.00687 -9.98160 -9.97555 -9.96195 -9.95934 -9.90880 -9.90435 -9.21368 -7.73123 -7.04016 -7.02574 -7.02487 -5.75522 -5.74935 -5.73988 -1.17234 -1.13611 -1.11716 -1.04659 -1.02955 -0.97777 -0.96799 -0.95152 -0.94889 -0.87689 -0.85796 -0.82419 -0.81441 -0.77068 -0.73659 -0.71794 -0.70994 -0.67939 -0.65462 -0.62102 -0.59939 -0.59094 -0.58442 -0.56153 -0.54010 -0.53659 -0.52545 -0.51755 -0.51342 -0.49834 -0.48104 -0.47476 -0.46594 -0.46466 -0.45223 -0.44344 -0.44092 -0.43559 -0.43350 -0.43012 -0.42150 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 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 42 H 1S 2S 43 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 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|42 H 1S|2S|43 H 1S|2S 0.74387 1.22398 0.97463 1.01146 1.09771 0.91124 1.79701 1.80114 1.78853 0.22760 0.22738 0.22854 0.85152 0.90336 0.74157 0.84326 0.92417 0.65835 0.74111 1.22725 0.97886 1.00720 1.09287 0.84682 1.78942 1.80118 1.80324 0.21255 0.21034 0.20978 0.58127 0.73616 0.76547 0.36312 0.68221 0.68199 1.13104 0.86126 1.02826 0.92350 1.37170 1.28822 1.24290 0.45842 0.42732 0.41305 1.13104 0.86127 1.02763 0.92363 1.31435 1.38896 1.19784 0.43684 0.49445 0.39719 1.13104 0.86128 1.02908 0.92322 1.08119 1.42023 1.39958 0.32525 0.49590 0.47788 1.13250 0.85922 0.96954 0.86297 1.31431 1.03903 1.02818 0.46488 0.39644 0.22605 1.13252 0.85919 0.97170 0.86816 1.27902 1.05393 1.04439 0.44124 0.38527 0.23541 1.13236 0.85938 0.95390 0.88776 1.18902 1.23993 1.01747 0.42348 0.48318 0.23155 1.13254 0.85916 0.97753 0.85178 1.07490 1.03338 1.26622 0.30222 0.32957 0.41270 1.13234 0.85944 0.95074 0.88278 1.14609 1.25422 1.05230 0.38540 0.50727 0.28254 1.13256 0.85912 0.98062 0.85326 1.11355 1.02651 1.23030 0.25005 0.35857 0.40427 1.15916 0.83110 0.82492 0.72285 0.94464 1.16530 1.00584 0.08620 0.47968 0.17791 1.15912 0.83114 0.82255 0.71783 0.96218 1.15937 1.00369 0.08398 0.44387 0.19749 1.15915 0.83135 0.81570 0.77207 1.01468 1.15341 0.94966 0.31055 0.46068 0.18714 1.17431 0.81407 0.72866 0.59107 0.80320 0.89517 0.91082 0.04536 0.07800 0.10793 1.17432 0.81420 0.72824 0.61883 0.82989 0.89510 0.92777 0.03606 0.15398 0.19643 1.17422 0.81415 0.72162 0.67936 0.86770 0.90107 0.92181 0.11100 0.16953 0.18885 1.17436 0.81409 0.71888 0.80480 0.98033 0.79940 0.85341 0.29873 0.10019 0.17349 1.17436 0.81413 0.73390 0.56700 0.86516 0.90665 0.82296 0.04768 0.09659 0.06717 1.17458 0.81406 0.79101 0.26488 0.89161 0.72194 0.85655 0.04962 0.15303 0.02896 1.17451 0.81406 0.78454 0.27056 0.86948 0.75657 0.86084 0.05844 0.15566 0.03791 1.17471 0.81391 0.81462 0.23443 0.77021 0.73959 0.90286 0.10789 0.15991 0.11628 1.17486 0.81384 0.78171 0.55092 0.83982 0.83357 0.66256 0.13344 0.03836 0.08177 1.17423 0.81428 0.73708 0.64042 0.79763 0.97734 0.90048 0.02130 0.20335 0.12070 1.17466 0.81391 0.75926 0.71037 0.66041 0.92628 0.86739 0.06827 0.11226 0.13251 1.17468 0.81396 0.81080 0.23919 0.91825 0.72112 0.78284 0.10326 0.16404 0.08683 0.50481 0.20892 0.50850 0.24211 0.51157 0.26169 0.50667 0.27440 0.51035 0.22477 0.50665 0.21374 0.50000 0.15702 0.47568 0.16658 0.50835 0.28160 0.48309 0.15606 0.49005 0.19384 0.50025 0.21995 0.50224 0.21358 0.49942 0.20416 0.50402 0.20021 0.47112 0.14336 0.46731 0.13400 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 42 43 Cl S F F F O O O O O O N N N 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 0.044664 0.269164 -0.145653 -0.173186 -0.144652 -0.293124 -0.270831 -0.418025 -0.239988 -0.453122 -0.208802 -0.397599 -0.381227 -0.654396 -0.148587 -0.374825 -0.549323 -0.717675 -0.095593 0.253771 0.217420 0.165597 0.089148 -0.386811 -0.225316 0.185029 0.286271 0.249394 0.226737 0.218935 0.264881 0.279601 0.342973 0.357740 0.210052 0.360855 0.316117 0.279803 0.284176 0.296415 0.295776 0.385523 0.398695 0.00000 1.83904930e-01 -5.93215515e-01 -1.23522458e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4674 -1.5078 -3.1396 3.5141 -176.1918 -164.5966 -164.3235 10.1580 -19.2825 -0.5714 -7.8211 3.7740 4.0471 10.1580 -19.2825 -0.5714 -57.8438 -43.3133 -36.6748 -6.8545 -101.5118 -179.2206 -1.4594 -22.4951 -51.6456 29.4650 -15512.8400 -3699.2590 -1377.6520 418.2332 258.2493 -172.1223 -374.9851 -17.7644 -354.1855 -3294.1527 -2496.3796 -901.8967 -80.2830 -30.4942 -90.4926 0 -2239.0324096 8.209E-9 1.264E-5 -5.8148334,2.8059081,3.0089254,7.5521959,-14.3360408,-0.4248001 C01 [X(C12H17Cl1F3N3O6S1)] 0.1839049 -0.5932155 -1.2352246 @ -0.000015828 0.000015468 0.000028631 -0.000000577 -0.000001798 0.000001657 -0.000000528 0.000003770 -0.000001505 -0.000016847 0.000018259 0.000031354 -0.000021022 -0.000001055 0.000004911 -0.000005303 0.000003050 -0.000015319 -0.000016653 0.000003921 0.000006490 0.000024646 -0.000014322 0.000013039 0.000003326 -0.000001354 0.000003392 -0.000004143 0.000015459 -0.000032179 -0.000012763 0.000000863 -0.000010166 0.000005390 -0.000013992 0.000004094 0.000025903 -0.000005770 -0.000000227 0.000007871 0.000009618 0.000000420 0.000014420 0.000009936 0.000003477 -0.000016647 0.000005283 0.000002617 0.000014309 -0.000010179 -0.000002686 0.000002294 0.000012487 -0.000001863 0.000017658 0.000012210 0.000014396 0.000012163 -0.000009859 0.000028719 -0.000027542 -0.000000625 -0.000013119 -0.000027769 0.000002128 -0.000023355 0.000015917 -0.000010921 -0.000024741 -0.000011267 0.000001754 -0.000026856 0.000043109 -0.000022313 -0.000029750 0.000012166 -0.000011646 0.000040538 -0.000000203 -0.000003005 -0.000007190 -0.000000520 -0.000008650 -0.000005061 -0.000005325 0.000002803 0.000002242 -0.000000200 0.000008036 -0.000002097 -0.000000659 -0.000007131 -0.000001924 -0.000000263 -0.000002217 0.000005063 -0.000000582 -0.000005319 -0.000000671 -0.000002576 0.000006533 -0.000001984 0.000000844 -0.000007704 0.000003166 -0.000003514 -0.000000390 -0.000001519 -0.000009055 0.000001951 -0.000001275 -0.000001376 0.000000144 -0.000007344 0.000003546 0.000000503 0.000005173 -0.000001763 0.000002367 0.000003689 -0.000001028 0.000002617 0.000004131 -0.000004655 -0.000000501 0.000004419 0.000005043 -0.000000411 -0.000000789 406.6581095999999 AuxInfo=1/0/N:16,17,24,18,19,15,20,26,21,22,25,23,1,5,3,4,14,13,12,6,10,11,7,8,9,2/E:(15,16)/CRV:7.3,8.3,9.3,10.3,20.1,22.1,23.1,25.1/rA:43ClSFFFO1O1OO1OO1NNNCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;;s16;s2s15;s14s16;s6s12s17;s7s13s15;s8s9s19;s2s3s4;s13;s1s5s23;s10s11s24;s15;s16;s16;s17;s17;s18;s18;s12;s19;s13;s14;s14;s24;s24;s25;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000158756 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H17ClF3N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.6581095999999 0 1 AuxInfo=1/0/N:16,17,24,18,19,15,20,26,21,22,25,23,1,5,3,4,14,13,12,6,10,11,7,8,9,2/E:(15,16)/CRV:7.3,8.3,9.3,10.3,20.1,22.1,23.1,25.1/rA:43ClSFFFO1O1OO1OO1NNNCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;;s16;s2s15;s14s16;s6s12s17;s7s13s15;s8s9s19;s2s3s4;s13;s1s5s23;s10s11s24;s15;s16;s16;s17;s17;s18;s18;s12;s19;s13;s14;s14;s24;s24;s25;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4862.inp" -scrdir="/scratch/" chk=000158756-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 000158756 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 35 32 19 19 19 16 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 2 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 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| 0.000515 0.000088 0.122299 0.025990 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.938967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2811.1966413206 310 716 310 109 109 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 43 43 43 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 0 0 406.6581095999999 AuxInfo=1/0/N:16,17,24,18,19,15,20,26,21,22,25,23,1,5,3,4,14,13,12,6,10,11,7,8,9,2/E:(15,16)/CRV:7.3,8.3,9.3,10.3,20.1,22.1,23.1,25.1/rA:43ClSFFFO1O1OO1OO1NNNCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;;s16;s2s15;s14s16;s6s12s17;s7s13s15;s8s9s19;s2s3s4;s13;s1s5s23;s10s11s24;s15;s16;s16;s17;s17;s18;s18;s12;s19;s13;s14;s14;s24;s24;s25;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332507 0.000000 3.213249 2.763819 0.000000 4.067155 2.746863 2.274599 0.000000 2.685739 4.096414 2.762425 2.785868 0.000000 7.504229 4.282288 6.399818 6.026113 8.237431 0.000000 5.942201 3.932260 3.529218 4.759828 6.275850 4.867172 0.000000 8.382721 6.716210 8.358709 9.296020 10.338059 5.401783 6.363684 0.000000 9.532421 8.070374 10.069905 10.779697 11.699840 6.590635 8.486255 2.315476 0.000000 7.268392 5.666035 4.252120 3.718770 5.633197 7.269333 4.847113 10.862518 12.746022 0.000000 7.795803 6.912101 4.733895 5.158249 6.179221 8.883830 5.232794 11.580467 13.639727 2.328511 0.000000 6.222106 3.272937 4.711427 5.085435 7.012966 2.314667 2.649390 4.893627 6.694287 6.136859 7.289596 0.000000 6.124302 3.950907 3.106761 3.398631 5.493118 5.239684 2.318315 8.283356 10.235627 2.608874 3.668902 3.675537 0.000000 9.859767 7.691306 10.081958 10.233534 11.651904 5.114137 8.509446 3.668723 2.726271 12.122751 13.421895 6.141726 9.793751 0.000000 5.985971 2.900777 3.956915 3.956565 6.215066 2.816778 2.462180 6.341023 8.094254 4.760848 6.142237 1.460807 2.475737 7.381462 0.000000 7.956009 5.465841 7.734827 7.942943 9.514765 2.957160 6.078373 2.940483 3.651065 9.675506 10.939873 3.663386 7.315240 2.482030 4.922024 0.000000 7.680578 5.011354 6.905754 7.297458 9.012642 2.467342 4.746061 3.012421 4.551077 8.570228 9.699196 2.464632 6.116716 3.858559 3.842745 1.545203 0.000000 5.150046 1.901384 3.586856 2.934492 5.271547 3.100080 3.593883 6.962767 8.430989 4.817241 6.465057 2.499383 3.076189 7.578942 1.549850 5.231696 4.549662 0.000000 9.147150 6.910554 9.090849 9.450886 10.894867 4.393799 7.236307 2.440239 2.477008 11.116229 12.269587 5.012866 8.687649 1.459427 6.357181 1.559461 2.617803 6.769864 0.000000 7.031837 3.993059 5.911132 6.003480 7.989927 1.275904 4.000896 4.420523 5.929008 7.221464 8.553483 1.380072 4.896972 4.960216 2.482988 2.535335 1.528234 3.145937 3.942161 0.000000 5.849866 3.394086 3.240049 3.870305 5.842099 4.295864 1.271423 6.916911 8.893934 3.970842 4.879815 2.415947 1.369076 8.550774 1.549028 6.070252 4.828084 2.604389 7.393945 3.726267 0.000000 8.957733 7.191517 9.165214 9.844152 10.956993 5.467091 7.378629 1.400427 1.250724 11.623211 12.545129 5.525996 9.103085 2.408522 6.945114 2.588238 3.325367 7.386316 1.529737 4.747243 7.757353 0.000000 2.804410 1.870007 1.430598 1.443328 2.421932 5.862689 4.251453 8.318008 9.795942 4.655739 5.679658 4.617764 3.630074 9.551427 3.826566 7.290047 6.686426 2.917750 8.722956 5.593007 3.673598 8.926852 0.000000 6.446212 4.948887 3.250399 4.035013 5.566292 6.640186 2.808922 9.143989 11.202129 2.421649 2.456246 4.876179 1.464704 11.003931 3.850573 8.524193 7.262969 4.432505 9.826450 6.177704 2.461027 10.095484 4.206212 0.000000 1.857717 2.824600 2.434349 2.390512 1.424084 7.046282 5.639036 9.104945 10.373459 5.814456 6.660861 5.941009 5.124715 10.263898 5.292804 8.178146 7.779987 4.239903 9.553736 6.803699 5.185861 9.643155 1.543695 5.523751 0.000000 7.125674 5.846835 3.961199 4.210230 5.673080 7.662075 4.305734 10.600052 12.610688 1.405389 1.244552 6.148956 2.484140 12.272113 4.942624 9.792004 8.580912 5.256763 11.154080 7.379913 3.767879 11.500733 4.775800 1.517287 5.927719 0.000000 7.000189 3.838036 4.842099 4.510851 7.006433 2.676609 3.175116 6.892096 8.595476 4.724025 6.304276 2.104014 2.760507 7.601328 1.112426 5.223228 4.134374 2.131048 6.632057 2.705248 2.185787 7.406481 4.672134 4.173226 6.149999 5.087373 0.000000 8.403619 5.692435 8.099865 8.002759 9.772265 2.565212 6.557237 4.005245 4.438271 9.701384 11.159578 3.969822 7.493227 2.563177 5.026773 1.105526 2.158521 5.205815 2.157406 2.655318 6.349257 3.485845 7.521859 8.801140 8.430136 9.968759 5.139696 0.000000 7.118742 4.889008 7.273481 7.502037 8.840070 3.308219 6.089852 3.085988 3.620560 9.616771 10.866639 3.775267 7.295058 2.833500 4.955070 1.105300 2.199660 5.003693 2.187253 2.872876 6.073633 2.748951 6.738614 8.478886 7.466407 9.730170 5.436402 1.771070 0.000000 8.709120 5.958390 7.694940 8.068863 9.924443 2.859772 5.159129 3.336258 4.855252 8.945987 10.049238 3.064219 6.521548 4.022429 4.352306 2.173789 1.110175 5.262102 2.775790 2.138308 5.270248 3.619357 7.558679 7.640299 8.737562 8.947617 4.414010 2.548178 3.100639 0.000000 7.295254 4.961994 6.588400 7.319447 8.783212 3.354579 4.338797 2.385714 4.331637 8.604041 9.493465 2.552142 6.048014 4.332244 4.012652 2.197350 1.102458 4.805695 2.958229 2.187771 4.692518 3.131663 6.540917 7.037230 7.590781 8.443678 4.513517 3.084554 2.531493 1.777251 0.000000 5.372085 2.473901 3.525809 2.281831 4.934401 3.930312 4.076076 8.057496 9.525421 4.032442 5.898400 3.465642 2.870891 8.594252 2.225271 6.281089 5.593451 1.101522 7.827250 4.138808 2.917222 8.482229 2.800333 4.170449 4.111125 4.695270 2.491887 6.171757 6.064823 6.235795 5.871639 0.000000 5.702469 2.421896 4.595372 3.743971 6.019567 2.425619 4.451521 6.778614 8.016811 5.724928 7.498851 2.704988 4.083388 6.875610 2.161983 4.663463 4.232921 1.102127 6.222598 2.829793 3.527973 6.998997 3.752823 5.485088 4.879635 6.276073 2.441327 4.455451 4.451636 4.947732 4.702835 1.794746 0.000000 6.116495 3.579957 4.603430 5.429334 7.067648 3.252056 2.119750 4.515337 6.526175 6.362401 7.194836 1.028281 3.776200 6.390180 2.111146 3.964153 2.653867 3.215580 5.131321 2.122154 2.409477 5.378136 4.772575 4.739151 6.055392 6.143961 2.865554 4.503678 4.041850 3.223766 2.303656 4.142524 3.599585 0.000000 9.867527 7.472386 9.494910 9.891981 11.487366 4.538973 7.262366 2.689188 3.084545 11.199700 12.304990 5.135148 8.755683 2.169940 6.488957 2.168628 2.676423 7.117691 1.122407 4.065763 7.463676 2.112964 9.233242 9.866652 10.190000 11.205531 6.636821 2.611020 3.072257 2.370515 3.053548 8.150206 6.618271 5.217096 0.000000 6.334421 4.010542 3.429406 3.010076 5.431557 5.200690 3.242562 8.844875 10.681449 2.117507 3.808674 4.044816 1.022769 10.008186 2.645917 7.560172 6.467822 2.876776 9.002857 5.106012 2.101046 9.547571 3.624486 2.132970 5.086432 2.564414 2.687864 7.597770 7.531304 6.878153 6.551283 2.341319 3.805333 4.372199 9.101226 0.000000 10.359827 8.425812 10.785098 11.035573 12.299418 6.102011 9.256552 3.856021 2.290179 13.016599 14.246892 6.989888 10.649243 1.021115 8.270286 3.351925 4.685984 8.458013 2.119119 5.873855 9.379509 2.466459 10.275539 11.816509 10.906243 13.117212 8.546347 3.561596 3.552312 4.846751 5.001688 9.489875 7.783291 7.149590 2.757081 10.903947 0.000000 10.409096 8.030566 10.484464 10.448366 12.044307 5.025328 8.873409 4.514424 3.713161 12.224680 13.647412 6.389800 9.987058 1.018316 7.534760 2.851124 4.167215 7.712877 2.120382 5.100530 8.800169 3.339439 9.893116 11.260674 10.658486 12.468935 7.614766 2.529888 3.358396 4.186030 4.839245 8.670950 6.919886 6.765177 2.505773 10.119699 1.735329 0.000000 7.283139 5.732523 4.159719 5.105663 6.587881 6.931980 2.803275 9.112136 11.269402 3.174527 2.758355 5.087279 2.127811 11.157244 4.250038 8.702538 7.330619 5.129378 9.904926 6.374832 2.789529 10.139950 5.183831 1.106423 6.516457 2.141594 4.473691 9.027101 8.766103 7.574703 7.051482 4.994586 6.130067 4.825098 9.831672 2.897632 11.956256 11.418971 0.000000 5.680124 4.700974 2.570975 3.917147 4.923795 6.994592 2.802662 8.981215 11.024959 3.146369 2.773783 5.053020 2.121810 11.051959 4.188947 8.592694 7.390264 4.627783 9.864849 6.411507 2.758528 9.983380 3.785666 1.107028 4.949686 2.137942 4.753754 8.973059 8.431832 7.877470 7.032721 4.469368 5.721424 4.772850 9.987880 2.851514 11.806613 11.398799 1.766564 0.000000 2.427724 3.041758 3.386796 2.648619 2.063606 7.042877 6.374873 9.414738 10.495660 6.304859 7.416394 6.286614 5.735335 10.186568 5.631834 8.218778 7.987664 4.355267 9.616568 6.972715 5.788570 9.803789 2.192685 6.302058 1.099510 6.625991 6.401735 8.356795 7.465393 8.966825 7.922138 4.171413 4.784404 6.548066 10.312779 5.539249 10.834663 10.522084 7.323967 5.850842 0.000000 8.518280 7.211808 8.686994 9.799853 10.611317 6.322351 6.807019 0.995996 2.380298 11.423051 11.990758 5.621712 8.837328 4.367932 7.043159 3.875797 3.948788 7.646642 3.299262 5.295003 7.478230 1.962887 8.725129 9.589807 9.415357 11.068708 7.672683 4.947667 3.868214 4.286648 3.196806 8.735599 7.536495 5.123389 3.566374 9.459955 4.361844 5.281713 9.537485 9.331387 9.775707 0.000000 7.878980 6.474793 4.977047 4.269130 5.979252 8.136205 5.827314 11.848826 13.712700 0.994083 2.425940 7.104780 3.602827 13.041708 5.708082 10.608676 9.530147 5.660604 12.064556 8.156667 4.964253 12.594093 5.330224 3.290828 6.335271 1.981466 5.618829 10.595501 10.538390 9.899307 9.586941 4.787357 6.521880 7.352566 12.153198 3.064761 13.944311 13.118397 3.968744 3.932519 6.769827 12.409783 0.000000 C12H17ClF3N3O6S 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 0 0 406.6581095999999 AuxInfo=1/0/N:16,17,24,18,19,15,20,26,21,22,25,23,1,5,3,4,14,13,12,6,10,11,7,8,9,2/E:(15,16)/CRV:7.3,8.3,9.3,10.3,20.1,22.1,23.1,25.1/rA:43ClSFFFO1O1OO1OO1NNNCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s12;;s16;s2s15;s14s16;s6s12s17;s7s13s15;s8s9s19;s2s3s4;s13;s1s5s23;s10s11s24;s15;s16;s16;s17;s17;s18;s18;s12;s19;s13;s14;s14;s24;s24;s25;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327964 0.0748326 0.0637103 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= 19701 NPrTT= 99385 LenC2= 14747 LenP2D= 43674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.25D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 282 283 283 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2238.41295753964 -2236.62945333993 1.783504199703 -2238.01175109682 -1.382297756882 -2238.89861339537 -0.886862298554 -2238.89207447377 0.006538921596 -2238.96963126823 -0.077556794457 -2239.02906006446 -0.059428796228 -2239.03207569761 -0.003015633151 -2239.03232960773 -0.000253910118 -2239.03240829279 -0.000078685064 -2239.03241985273 -0.000011559935 -2239.03246786469 -0.000048011962 -2239.03246749581 0.000000368877 -2239.03246826555 -0.000000769736 -2239.03246865069 -0.000000385144 -2239.03246872751 -0.000000076824 -2239.03246872901 -0.000000001496 -2239.03246872938 -0.000000000369 -2239.03246872943 -0.000000000049 -2239.03246872942 0.000000000005 -2239.03246873 20 2.230656206047e+03 -1.090756046317e+04 3.626675147073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177238099. IVT= 313024 IEndB= 313024 NGot= 2818572288 MDV= 1656374150 LenX= 1656374150 LenY= 1656277609 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176938091. 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 2.93D+02 4.71D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.58D+02 2.65D+00. 129 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 6.47D-01 8.08D-02. 129 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 9.68D-04 4.25D-03. 110 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.89D-07 3.61D-05. 14 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.33D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 4.83D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 643 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.333 -14.926 165.916 5.590 12.805 176.342 387.729 -40.918 265.372 8.789 36.835 358.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4390.600S Sat Sep 2 00:20:26 2017 -100.73498 -88.13030 -24.32130 -24.31117 -24.30899 -18.84275 -18.82320 -18.79445 -18.77899 -18.76177 -18.73833 -14.05553 -14.03449 -13.97486 -10.12462 -10.07948 -10.06967 -10.04683 -10.02826 -10.00687 -9.98159 -9.97555 -9.96193 -9.95934 -9.90879 -9.90434 -9.21369 -7.73124 -7.04016 -7.02575 -7.02487 -5.75523 -5.74936 -5.73989 -1.17234 -1.13611 -1.11716 -1.04659 -1.02955 -0.97776 -0.96799 -0.95152 -0.94889 -0.87689 -0.85795 -0.82420 -0.81441 -0.77068 -0.73658 -0.71793 -0.70994 -0.67939 -0.65462 -0.62102 -0.59938 -0.59094 -0.58442 -0.56153 -0.54010 -0.53659 -0.52545 -0.51755 -0.51343 -0.49834 -0.48104 -0.47476 -0.46593 -0.46466 -0.45223 -0.44344 -0.44092 -0.43559 -0.43349 -0.43011 -0.42150 -0.41720 -0.40975 -0.40146 -0.39793 -0.39362 -0.38857 -0.38170 -0.37589 -0.37309 -0.36974 -0.36648 -0.36266 -0.35893 -0.35105 -0.34849 -0.34600 -0.34130 -0.33328 -0.32616 -0.32037 -0.31222 -0.30586 -0.29979 -0.29648 -0.29357 -0.28769 -0.26295 -0.24882 -0.24712 -0.24580 -0.23502 -0.22858 -0.20937 -0.18019 -0.07891 -0.07694 -0.06166 -0.05559 -0.04531 -0.03841 -0.02991 -0.01043 0.00781 0.02742 0.02843 0.04989 0.06274 0.06728 0.07306 0.08694 0.08818 0.09971 0.10374 0.10763 0.11148 0.11427 0.12262 0.12538 0.13072 0.13301 0.13790 0.14794 0.15589 0.16281 0.16726 0.17468 0.17932 0.18022 0.18319 0.18568 0.20318 0.20488 0.21939 0.22176 0.23075 0.23818 0.24371 0.25663 0.25937 0.26414 0.27095 0.27875 0.28332 0.28545 0.28697 0.29631 0.29875 0.30333 0.31088 0.31848 0.32543 0.33308 0.34017 0.34905 0.35263 0.36518 0.36918 0.37727 0.38458 0.39066 0.39517 0.40060 0.40700 0.42503 0.42812 0.44025 0.44824 0.45508 0.46079 0.46642 0.47199 0.47838 0.48681 0.49786 0.50694 0.51086 0.54097 0.54382 0.55154 0.55888 0.56009 0.57350 0.58323 0.58849 0.60287 0.61539 0.61731 0.63203 0.63413 0.64336 0.64890 0.65890 0.67978 0.68483 0.70528 0.71347 0.73642 0.74153 0.75468 0.76261 0.76423 0.77738 0.78213 0.78674 0.79412 0.80229 0.81199 0.81758 0.82562 0.83438 0.84392 0.84716 0.85978 0.86856 0.87183 0.87844 0.88827 0.90438 0.91181 0.92052 0.93263 0.95015 0.95904 0.96252 0.97662 0.99240 0.99961 1.00514 1.01867 1.02198 1.03917 1.05458 1.06584 1.07457 1.08469 1.10713 1.12290 1.13486 1.15156 1.15969 1.17079 1.18427 1.20532 1.22348 1.24855 1.27738 1.31069 1.33704 1.40071 1.44343 1.47657 1.51377 1.57669 1.58033 1.65024 1.67562 1.68334 1.70913 1.76989 1.82653 2.03231 5.11346 5.12353 5.21557 5.86157 5.87222 5.88331 7.36788 8.62243 22.27385 22.35527 22.36396 22.40916 22.43994 22.45835 22.55292 22.56531 22.57110 22.61040 22.63397 22.67029 31.48558 31.48804 31.50014 41.41532 41.44148 41.50038 41.51658 41.53523 41.56421 52.88254 52.90835 52.98515 191.60894 217.49512 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 42 43 Cl S F F F O O O O O O N N N 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 0.044657 0.269357 -0.145480 -0.173033 -0.144641 -0.293083 -0.270881 -0.418050 -0.239982 -0.453137 -0.208825 -0.397492 -0.381339 -0.654374 -0.148911 -0.374808 -0.549367 -0.717139 -0.095567 0.253658 0.217728 0.165615 0.088355 -0.386825 -0.225334 0.185066 0.286323 0.249396 0.226734 0.218923 0.264923 0.279523 0.342902 0.357713 0.209989 0.360868 0.316137 0.279807 0.284175 0.296413 0.295783 0.385534 0.398688 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 Cl S F F F O O O O O O N N N C C C C C C C C C C C C 0.044657 0.269357 -0.145480 -0.173033 -0.144641 -0.293083 -0.270881 -0.032516 -0.239982 -0.054449 -0.208825 -0.039779 -0.020471 -0.058430 0.137412 0.101322 -0.065521 -0.094715 0.114423 0.253658 0.217728 0.165615 0.088355 0.193764 0.070448 0.185066 0.00000 1.98176079e-01 -9.17334710e-01 -1.01509115e+00 2.53332530e+02 -1.49261423e+01 1.65915647e+02 5.58958626e+00 1.28051376e+01 1.76341777e+02 -5.9086 -0.0017 -0.0013 -0.0010 3.7418 4.9793 11.1669 14.1516 15.7570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9172 13.2840 15.5404 25.8574 27.7404 34.4944 37.6065 42.3972 49.0180 62.7726 75.1161 80.9285 90.7576 92.1912 113.4376 134.1645 141.8806 156.5086 181.7040 192.9428 204.6335 226.2151 230.9759 235.6481 270.6251 274.1590 289.0048 300.8313 307.9447 322.4942 341.9185 366.0964 374.9095 396.1111 401.5689 428.7343 446.3283 486.0641 494.2016 508.9785 520.9804 538.9183 543.5259 561.1784 582.5259 602.9698 609.5836 627.5178 642.6189 648.1234 684.5535 698.6718 715.8837 718.0191 757.0875 762.5193 777.4449 817.9683 821.0358 882.8969 897.6138 910.8653 930.0418 941.7978 970.8298 979.0608 981.8302 1013.5137 1037.3797 1053.4024 1061.9123 1078.3646 1095.5169 1118.4218 1122.8529 1139.1010 1149.1277 1175.8374 1193.2745 1219.7643 1226.9531 1229.2576 1231.4297 1234.3925 1258.7840 1268.2188 1283.9333 1293.0529 1298.7872 1309.5606 1319.1646 1325.2764 1340.4240 1356.0161 1379.0026 1441.2229 1449.7628 1454.8351 1468.4423 1470.9998 1504.3589 1588.1798 1600.5552 1622.0748 1664.1533 1690.8732 2830.9045 2952.9898 2976.7679 3003.4766 3009.5999 3045.8866 3047.1298 3061.7209 3084.2851 3122.0129 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