Gaussian 09 GINC-KIMIK2154 CBGUSER 000005318 EM64L-G09RevD.01 14-Apr-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 382.62999999999977 0 1 AuxInfo=1/0/N:20,21,22,23,17,12,19,14,16,8,10,15,13,24,18,9,11,7,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:39ClClClSNN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4;s1s9;s9;s10;s5;s5s6;s11;s12;s2s16s17;s6s14;s13;s13;s20;s21;s3s22s23;s7;s8;s8;s10;s10;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15377.inp" -scrdir="/scratch/" chk=000005318.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 000005318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 32 14 14 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 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 19 20 20 21 21 22 22 23 23 11 18 24 7 10 8 14 15 15 19 8 9 25 26 27 11 12 13 28 29 16 17 30 20 21 19 31 32 18 33 18 34 35 22 36 23 37 24 38 24 39 1.726 1.721 1.7209 1.8069 1.8188 1.4646 1.3536 1.3542 1.3147 1.3724 1.5403 1.5166 1.0926 1.0971 1.0981 1.3836 1.3844 1.4916 1.096 1.0943 1.395 1.3948 1.0859 1.3947 1.3949 1.3751 1.0807 1.0815 1.3949 1.088 1.3949 1.087 1.0803 1.3949 1.0869 1.395 1.0868 1.395 1.0869 1.3951 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 14 15 4 4 4 8 8 9 5 5 5 7 7 26 7 7 11 4 4 4 13 13 28 1 1 9 9 9 17 10 10 20 5 5 19 5 5 6 11 11 18 12 12 18 2 2 16 6 6 14 13 13 22 13 13 23 20 20 24 21 21 24 3 3 22 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 14 15 15 19 8 9 25 9 25 25 7 26 27 26 27 27 11 12 12 13 28 29 28 29 29 9 16 16 17 30 30 20 21 21 19 31 31 6 32 32 18 33 33 18 34 34 16 17 17 14 35 35 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 98.2511 125.5485 125.4935 108.958 104.7476 109.4091 110.7121 104.8405 113.94 105.435 111.9935 112.9254 106.5822 106.0003 112.8919 110.9758 107.0226 120.8737 117.5421 121.5842 112.5223 109.039 110.4861 109.5985 108.1039 106.9337 122.0615 118.7236 119.215 119.1962 122.2651 118.5386 120.0019 119.9951 120.0029 104.0714 123.7458 132.1799 111.0469 123.3535 125.5995 120.0004 120.0966 119.9029 120.0094 119.2024 120.7881 120.0354 119.9699 119.9947 111.1761 121.298 127.5257 120.001 120.7503 119.2486 120.0052 120.7524 119.2423 120.004 119.1987 120.7974 119.992 119.2031 120.8048 120.0081 119.9971 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 10 10 10 7 7 7 14 14 14 15 15 15 8 8 15 15 8 8 14 14 19 19 15 15 4 4 4 9 9 9 25 25 25 4 4 8 8 25 25 7 7 12 12 7 7 11 11 4 4 28 28 29 29 1 1 9 9 9 9 30 30 10 10 21 21 10 10 20 20 5 5 31 31 11 11 33 33 12 12 34 34 13 13 36 36 13 13 37 37 20 20 38 38 21 21 39 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 10 10 10 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 9 25 13 28 29 7 26 27 7 26 27 19 31 19 31 6 32 6 32 5 32 14 35 5 26 27 5 26 27 5 26 27 11 12 11 12 11 12 1 16 1 16 17 30 17 30 20 21 20 21 20 21 18 33 18 33 18 34 18 34 22 36 22 36 23 37 23 37 6 35 6 35 2 17 2 17 2 16 2 16 24 38 24 38 24 39 24 39 3 23 3 23 3 22 3 22 173.6156 -60.0016 60.9546 179.9982 -58.1831 59.0653 -90.0018 34.5132 148.2885 89.9895 -145.4955 -31.7202 179.9801 -0.5738 -0.0125 179.4337 179.9956 -0.1222 -0.0119 179.8704 0.0307 -179.8483 -0.0392 -179.8807 -173.4845 65.5218 -54.6246 61.9947 -58.999 -179.1455 -61.2124 177.7939 57.6474 115.1695 -64.8393 -121.0106 58.9806 -1.4483 178.5429 0.0178 179.9986 -179.9731 0.0077 -179.9973 0.0092 -0.0061 -179.9996 89.9993 -89.9523 -31.5013 148.5471 -147.7126 32.3357 179.982 -0.0104 0.0005 -179.9918 -0.0037 -179.9955 179.99 -0.0018 -179.9518 -0.0295 -0.0001 179.9221 179.9527 0.0389 0.0011 -179.9127 0.0321 179.8613 -179.3465 0.4827 -179.9974 -0.0102 -0.005 179.9822 179.999 0.0119 -0.0093 -179.9965 -0.005 179.9702 -179.9284 0.0467 0.003 -179.9747 179.9181 -0.0596 179.9804 0.0091 0.0056 -179.9656 -179.9794 -0.0081 -0.002 179.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 88955 LenC2= 14477 LenP2D= 43494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.07D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00241 0.00248 0.00296 0.00533 0.00863 0.01541 0.01635 0.01644 0.02151 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02169 0.02190 0.02221 0.02239 0.02255 0.02288 0.02346 0.02469 0.03827 0.04442 0.04621 0.05216 0.05426 0.05599 0.06331 0.06448 0.07896 0.09428 0.10948 0.13000 0.13761 0.15142 0.15928 0.15989 0.15999 0.16000 0.16000 0.16000 0.16007 0.16014 0.16032 0.17113 0.18023 0.19956 0.21101 0.21999 0.22195 0.22395 0.22989 0.23451 0.23593 0.24020 0.24195 0.24811 0.24965 0.24998 0.25000 0.25004 0.25171 0.25759 0.26511 0.28562 0.28670 0.30002 0.31494 0.33144 0.33262 0.33519 0.33999 0.34064 0.34205 0.34408 0.34660 0.35069 0.35155 0.35171 0.35179 0.35182 0.35256 0.35568 0.35846 0.35957 0.36143 0.37023 0.42239 0.42483 0.42550 0.43423 0.44405 0.46264 0.46470 0.46472 0.46487 0.46553 0.47194 0.47466 0.48478 0.50395 0.52763 0.55836 0.62828 RFO step: Lambda=-1.74184760D-07. 1 2 3 0.00177051 0.00000167 0.00000000 0.00000096 0.00000005 0.00000005 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 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 D95 D96 D97 3.45258 3.43472 3.44561 3.62220 3.62753 2.77666 2.65387 2.64023 2.54394 2.65761 2.93847 2.86731 2.08320 2.08657 2.08788 2.67566 2.68702 2.85039 2.08313 2.08300 2.66609 2.66126 2.07089 2.68140 2.68139 2.63860 2.05380 2.05619 2.65705 2.06461 2.66510 2.06614 2.05481 2.66853 2.07111 2.66851 2.07128 2.66166 2.06676 2.66161 2.06680 1.71719 2.21800 2.20107 1.86323 1.83572 1.84267 1.95595 1.85721 1.98104 1.89364 1.92708 1.96541 1.90705 1.89011 1.92502 1.89588 1.87801 2.14928 2.09784 2.03602 1.90896 1.86219 1.86254 1.95794 1.95553 1.91187 2.10370 2.03428 2.14519 2.13383 2.06500 2.08389 2.10718 2.10460 2.07138 1.84604 2.13055 2.30659 1.95070 2.14011 2.19231 2.05873 2.10854 2.11591 2.06769 2.11202 2.10344 2.07476 2.08358 2.12482 1.92907 2.11370 2.24041 2.11321 2.08938 2.08059 2.11342 2.08897 2.08079 2.07081 2.10968 2.10269 2.07063 2.11014 2.10242 2.07806 2.07821 2.12691 3.02038 -1.09788 1.01013 3.13925 -1.02242 1.02042 -1.48292 0.66259 2.70346 1.60732 -2.53037 -0.48949 3.10383 -0.03902 0.00556 -3.13729 -3.10480 0.04876 -0.00599 -3.13562 0.00375 3.13294 -0.00006 -3.13822 -2.97177 1.17600 -0.87830 1.16236 -0.97306 -3.02735 -0.98671 -3.12212 1.10677 2.18586 -0.96669 -2.01180 1.11884 0.11879 -3.03375 -0.01749 3.12070 3.13470 -0.01029 -3.11707 0.05733 0.01426 -3.09452 1.55182 -1.58155 -0.51082 2.63899 -2.66976 0.48005 3.13874 0.00021 0.00042 -3.13811 -0.00823 -3.14054 3.10021 -0.03210 -3.13818 0.00187 -0.00465 3.13540 3.13875 -0.00367 0.00522 -3.13721 -0.00350 3.13435 3.13953 -0.00581 3.14091 0.00624 -0.00376 -3.13843 -3.13710 -0.00246 -0.00475 3.12989 0.00209 -3.13814 -3.13797 0.00499 -0.00320 3.13605 3.13923 -0.00471 -3.13929 0.00001 0.00094 3.14024 3.13984 0.00053 0.00058 -3.13873 0.00008 0.00009 0.00006 0.00006 -0.00009 -0.00003 0.00005 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00006 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -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 0.00002 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 -0.00005 -0.00002 -0.00004 0.00001 -0.00011 0.00000 0.00000 0.00009 0.00006 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00007 0.00002 0.00007 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00013 0.00004 0.00002 -0.00006 -0.00012 0.00008 -0.00001 0.00014 -0.00003 -0.00004 -0.00011 -0.00008 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00005 0.00004 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0.00015 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00017 0.00020 0.00015 0.00014 0.00012 -0.00007 0.00014 0.00008 0.00006 0.00008 0.00008 -0.00004 0.00001 0.00001 -0.00003 0.00005 0.00004 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00012 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00012 0.00008 -0.00013 0.00005 0.00019 -0.00014 -0.00012 0.00005 0.00005 0.00011 0.00004 -0.00004 0.00015 -0.00009 -0.00004 0.00001 0.00001 0.00000 0.00013 -0.00013 -0.00023 -0.00010 0.00009 0.00006 0.00004 0.00013 -0.00009 0.00001 0.00008 0.00011 -0.00012 0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00005 -0.00019 0.00003 0.00016 -0.00003 -0.00002 0.00005 -0.00006 0.00005 0.00001 -0.00004 0.00001 0.00003 -0.00011 0.00012 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00005 0.00009 -0.00001 0.00000 0.00082 0.00070 0.00085 0.00185 0.00188 0.00193 0.00180 0.00183 0.00187 0.00010 -0.00016 0.00015 -0.00011 -0.00023 0.00003 -0.00027 -0.00001 0.00028 0.00001 -0.00019 -0.00006 -0.00026 -0.00040 -0.00040 -0.00004 -0.00018 -0.00018 -0.00022 -0.00035 -0.00035 0.00006 0.00005 -0.00017 -0.00017 0.00004 0.00004 0.00007 0.00014 0.00008 0.00014 -0.00001 -0.00007 -0.00001 -0.00008 -0.00294 -0.00299 -0.00271 -0.00275 -0.00295 -0.00300 -0.00008 -0.00005 -0.00014 -0.00012 -0.00011 -0.00010 -0.00005 -0.00004 -0.00010 -0.00008 -0.00006 -0.00003 0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00011 0.00032 0.00018 -0.00004 0.00001 -0.00007 -0.00002 0.00016 0.00012 0.00015 0.00010 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00012 0.00018 0.00011 0.00016 0.00001 -0.00006 0.00014 0.00016 0.00012 0.00007 0.00005 -0.00001 0.00003 0.00002 -0.00003 0.00012 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00006 0.00006 0.00000 -0.00007 0.00000 0.00002 -0.00001 0.00000 0.00007 -0.00002 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 0.00000 0.00025 0.00012 -0.00011 -0.00001 0.00006 -0.00006 -0.00014 0.00019 0.00002 0.00007 -0.00007 -0.00011 0.00018 -0.00007 -0.00004 0.00003 0.00002 0.00002 0.00016 -0.00018 -0.00019 -0.00002 0.00012 0.00003 -0.00002 0.00009 -0.00007 0.00003 0.00005 0.00018 -0.00014 -0.00004 0.00000 0.00002 -0.00003 0.00004 0.00001 -0.00005 -0.00009 0.00000 0.00009 0.00004 -0.00005 0.00001 -0.00008 0.00006 0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00007 -0.00006 0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00006 -0.00007 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00045 0.00035 0.00031 0.00077 0.00068 0.00082 0.00189 0.00189 0.00198 0.00181 0.00181 0.00189 0.00015 -0.00006 0.00023 0.00001 -0.00056 0.00000 -0.00063 -0.00007 0.00075 0.00017 -0.00060 -0.00034 -0.00019 -0.00032 -0.00034 0.00000 -0.00012 -0.00014 0.00003 -0.00009 -0.00011 -0.00009 0.00004 -0.00025 -0.00012 -0.00020 -0.00007 0.00028 0.00028 0.00016 0.00015 -0.00016 -0.00017 -0.00004 -0.00005 -0.00302 -0.00305 -0.00289 -0.00292 -0.00301 -0.00304 -0.00013 -0.00009 -0.00013 -0.00009 -0.00008 -0.00004 -0.00008 -0.00004 -0.00009 -0.00010 -0.00006 -0.00007 0.00009 0.00006 0.00006 0.00003 0.00023 -0.00005 0.00047 0.00019 -0.00005 -0.00001 -0.00009 -0.00005 0.00015 0.00011 0.00011 0.00007 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 3.45270 3.43490 3.44572 3.62236 3.62754 2.77659 2.65401 2.64039 2.54406 2.65768 2.93851 2.86730 2.08322 2.08659 2.08786 2.67578 2.68708 2.85038 2.08313 2.08299 2.66609 2.66123 2.07095 2.68145 2.68139 2.63854 2.05381 2.05621 2.65705 2.06461 2.66517 2.06612 2.05483 2.66849 2.07112 2.66852 2.07130 2.66171 2.06676 2.66161 2.06680 1.71744 2.21811 2.20096 1.86322 1.83578 1.84261 1.95582 1.85740 1.98106 1.89370 1.92701 1.96530 1.90723 1.89003 1.92498 1.89591 1.87803 2.14930 2.09800 2.03584 1.90877 1.86217 1.86266 1.95796 1.95551 1.91196 2.10363 2.03431 2.14524 2.13401 2.06487 2.08385 2.10718 2.10463 2.07135 1.84609 2.13055 2.30654 1.95060 2.14010 2.19240 2.05877 2.10849 2.11592 2.06762 2.11208 2.10345 2.07472 2.08364 2.12481 1.92906 2.11377 2.24035 2.11323 2.08935 2.08061 2.11345 2.08896 2.08078 2.07082 2.10974 2.10263 2.07061 2.11017 2.10240 2.07805 2.07823 2.12690 3.02083 -1.09753 1.01044 3.14002 -1.02174 1.02125 -1.48102 0.66448 2.70544 1.60912 -2.52856 -0.48760 3.10398 -0.03908 0.00579 -3.13727 -3.10536 0.04876 -0.00662 -3.13569 0.00450 3.13311 -0.00066 -3.13856 -2.97197 1.17568 -0.87863 1.16236 -0.97318 -3.02749 -0.98668 -3.12221 1.10666 2.18578 -0.96664 -2.01204 1.11872 0.11860 -3.03382 -0.01721 3.12098 3.13485 -0.01014 -3.11724 0.05716 0.01421 -3.09457 1.54880 -1.58460 -0.51371 2.63607 -2.67277 0.47701 3.13861 0.00012 0.00030 -3.13819 -0.00832 -3.14058 3.10013 -0.03213 -3.13827 0.00178 -0.00471 3.13533 3.13884 -0.00361 0.00528 -3.13718 -0.00327 3.13429 3.13999 -0.00563 3.14086 0.00623 -0.00385 -3.13848 -3.13694 -0.00235 -0.00464 3.12996 0.00212 -3.13813 -3.13794 0.00500 -0.00322 3.13602 3.13923 -0.00472 -3.13929 0.00002 0.00097 3.14028 3.13984 0.00053 0.00059 -3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.006838 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.061116e-07 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 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 19 20 20 21 21 22 22 23 23 11 18 24 7 10 8 14 15 15 19 8 9 25 26 27 11 12 13 28 29 16 17 30 20 21 19 31 32 18 33 18 34 35 22 36 23 37 24 38 24 39 1.827 1.8176 1.8233 1.9168 1.9196 1.4693 1.4044 1.3971 1.3462 1.4063 1.555 1.5173 1.1024 1.1042 1.1049 1.4159 1.4219 1.5084 1.1023 1.1023 1.4108 1.4083 1.0959 1.4189 1.4189 1.3963 1.0868 1.0881 1.4061 1.0925 1.4103 1.0934 1.0874 1.4121 1.096 1.4121 1.0961 1.4085 1.0937 1.4085 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 14 15 4 4 4 8 8 9 5 5 5 7 7 26 7 7 11 4 4 4 13 13 28 1 1 9 9 9 17 10 10 20 5 5 19 5 5 6 11 11 18 12 12 18 2 2 16 6 6 14 13 13 22 13 13 23 20 20 24 21 21 24 3 3 22 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 14 15 15 19 8 9 25 9 25 25 7 26 27 26 27 27 11 12 12 13 28 29 28 29 29 9 16 16 17 30 30 20 21 21 19 31 31 6 32 32 18 33 33 18 34 34 16 17 17 14 35 35 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 98.3878 127.0819 126.1118 106.7554 105.1788 105.577 112.0679 106.4101 113.5052 108.4973 110.4136 112.6097 109.2658 108.2952 110.2953 108.6259 107.6018 123.1446 120.1972 116.6554 109.3755 106.6956 106.7157 112.1815 112.0437 109.5423 120.5333 116.5559 122.9106 122.2595 118.316 119.3981 120.7324 120.5848 118.6811 105.7705 122.0714 132.1581 111.7667 122.619 125.6104 117.9563 120.8107 121.2327 118.47 121.0098 120.518 118.875 119.3805 121.7433 110.5276 121.1059 128.3661 121.0783 119.7129 119.2088 121.0902 119.6892 119.2206 118.6488 120.8756 120.4755 118.6381 120.9019 120.4599 119.0641 119.0729 121.8628 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 7 7 7 14 14 14 15 15 15 8 8 15 15 8 8 14 14 19 19 15 15 4 4 4 9 9 9 25 25 25 4 4 8 8 25 25 7 7 12 12 7 7 11 11 4 4 28 28 29 29 1 1 9 9 9 9 30 30 10 10 21 21 10 10 20 20 5 5 31 31 11 11 33 33 12 12 34 34 13 13 36 36 13 13 37 37 20 20 38 38 21 21 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 10 10 10 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 9 25 13 28 29 7 26 27 7 26 27 19 31 19 31 6 32 6 32 5 32 14 35 5 26 27 5 26 27 5 26 27 11 12 11 12 11 12 1 16 1 16 17 30 17 30 20 21 20 21 20 21 18 33 18 33 18 34 18 34 22 36 22 36 23 37 23 37 6 35 6 35 2 17 2 17 2 16 2 16 24 38 24 38 24 39 24 39 3 23 3 23 3 22 3 173.055 -62.904 57.8762 179.8659 -58.5802 58.4658 -84.9648 37.9634 154.8968 92.0924 -144.9793 -28.0459 177.8361 -2.2358 0.3185 -179.7533 -177.8918 2.7939 -0.3433 -179.6576 0.2146 179.5042 -0.0035 -179.8069 -170.2701 67.3798 -50.3227 66.5981 -55.752 -173.4545 -56.5342 -178.8844 63.4132 125.2406 -55.387 -115.2675 64.1048 6.8064 -173.8212 -1.002 178.8032 179.6049 -0.5898 -178.5951 3.2848 0.8169 -177.3032 88.9128 -90.6162 -29.2681 151.2029 -152.9662 27.5048 179.8366 0.0122 0.0242 -179.8002 -0.4717 -179.9396 177.6287 -1.8392 -179.8044 0.1074 -0.2665 179.6452 179.8374 -0.2104 0.2988 -179.7489 -0.2005 179.5848 179.8817 -0.3331 179.961 0.3574 -0.2153 -179.8189 -179.7425 -0.1408 -0.2719 179.3298 0.1198 -179.8021 -179.7924 0.2857 -0.1831 179.6827 179.8644 -0.2698 -179.8683 0.0006 0.0538 179.9228 179.8995 0.0306 0.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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1.17426 0.81426 0.76057 0.41455 0.85879 0.88290 0.90894 -0.00062 0.15152 0.22496 1.17426 0.81434 0.77491 0.39355 0.89174 0.89579 0.84739 0.13889 0.14444 0.17219 1.17431 0.81399 0.74946 0.50700 0.79622 0.90355 0.94227 0.20257 -0.00740 0.10350 1.17433 0.81404 0.75061 0.52561 0.78296 0.92602 0.92898 0.21451 0.04436 0.07338 1.17435 0.81398 0.75106 0.62885 0.83480 0.80549 0.96452 0.23460 -0.05692 0.03889 1.17431 0.81424 0.76179 0.47950 0.95297 0.84502 0.83720 0.17270 0.13518 0.18202 1.17436 0.81400 0.75487 0.53172 0.92346 0.89028 0.81724 0.06557 0.18328 0.23161 1.17436 0.81400 0.75456 0.53240 0.92689 0.89368 0.81094 0.08719 0.18579 0.20277 1.17435 0.81405 0.75366 0.49742 0.93089 0.88766 0.81530 0.04265 0.11517 0.16559 1.17435 0.81405 0.75350 0.49829 0.92368 0.88801 0.82229 0.00322 0.12025 0.19993 1.17436 0.81399 0.75384 0.60918 0.79964 0.93240 0.87118 -0.06190 0.09122 0.18561 0.51403 0.14220 0.51655 0.23696 0.51368 0.23925 0.51329 0.20592 0.51396 0.20436 0.51712 0.21093 0.51352 0.21276 0.51601 0.22395 0.51116 0.21113 0.51546 0.22416 0.51857 0.22659 0.51874 0.23161 0.51862 0.23215 0.51590 0.22803 0.51594 0.22828 2.0984 -1.4160 -1.7350 3.0689 -205.7930 -168.9991 -163.4910 12.5448 12.4285 2.9917 -26.3653 10.4286 15.9367 12.5448 12.4285 2.9917 -53.3154 82.0075 -35.5999 28.7107 -70.7502 -42.5375 -34.7109 6.6639 -8.5745 37.5665 -15311.4575 -4084.7479 -1158.9492 269.5931 368.9356 -216.6369 36.2424 152.8850 35.5196 -3160.6329 -2533.7851 -823.5554 22.7978 91.7497 -48.4581 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 0 382.62999999999977 AuxInfo=1/0/N:20,21,22,23,17,12,19,14,16,8,10,15,13,24,18,9,11,7,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:39ClClClSNN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4;s1s9;s9;s10;s5;s5s6;s11;s12;s2s16s17;s6s14;s13;s13;s20;s21;s3s22s23;s7;s8;s8;s10;s10;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529030 0.000000 10.310843 11.757615 0.000000 4.656173 7.121365 7.022655 0.000000 4.064896 6.959351 11.145614 4.138466 0.000000 4.722174 8.110016 13.088921 6.207223 2.271387 0.000000 3.188244 6.174231 8.787753 1.916786 2.516680 4.498651 0.000000 4.234131 6.918365 9.778909 2.773580 1.469344 3.683566 1.554969 0.000000 2.823340 4.657359 9.216874 2.856867 3.114865 4.943176 1.517314 2.569468 0.000000 4.289867 6.878986 6.151642 1.919605 5.400495 7.227275 2.903863 4.281621 3.287349 0.000000 1.827024 4.089874 9.898767 4.007614 3.757157 5.047909 2.579972 3.655071 1.415897 3.892735 0.000000 4.121071 4.099168 9.262368 3.302096 3.851282 5.817333 2.548413 3.186025 1.421911 3.893146 2.415161 0.000000 5.739811 7.913102 4.643287 2.807351 6.744264 8.627847 4.278451 5.504335 4.689454 1.508360 5.334828 5.048533 0.000000 4.313730 6.273620 12.111507 5.122356 1.404367 2.303169 3.394766 2.572861 3.379532 6.255817 3.763536 3.845597 7.649881 0.000000 4.330417 8.009211 11.840976 4.997162 1.397149 1.346195 3.436324 2.555542 4.202889 6.125857 4.577388 5.141511 7.463967 2.248459 0.000000 2.762830 2.783661 10.575881 5.157009 4.840344 5.958483 3.885625 4.845653 2.483127 4.879141 1.410834 2.821698 6.195986 4.495380 5.706454 0.000000 4.635922 2.794235 9.972461 4.615619 4.907645 6.627905 3.858133 4.488711 2.478450 4.877377 2.809834 1.408280 5.945763 4.557293 6.169763 2.460182 0.000000 4.075089 1.817575 10.596011 5.379675 5.306108 6.669719 4.356694 5.156966 2.839788 5.283172 2.413990 2.421938 6.449904 4.826150 6.391360 1.406051 1.410310 0.000000 4.693153 7.077581 13.239977 6.259299 2.233328 1.406347 4.460644 3.668180 4.512667 7.287044 4.589195 5.137786 8.722027 1.396289 2.186655 5.253374 5.740001 5.773355 0.000000 6.497744 9.258958 4.105391 3.594695 7.435127 9.181222 5.109042 6.212603 5.788743 2.544799 6.402066 6.300832 1.418935 8.493629 7.959680 7.376329 7.286288 7.758285 9.469499 0.000000 6.622626 7.771674 4.105366 3.611052 7.583068 9.594528 5.114701 6.295392 5.233795 2.542929 5.908950 5.230726 1.418928 8.345848 8.466087 6.525765 5.906761 6.507810 9.522437 2.441168 0.000000 7.876097 10.312176 2.793483 4.798700 8.759091 10.546510 6.444014 7.480888 7.084344 3.846903 7.724126 7.456348 2.464983 9.821894 9.301746 8.620154 8.376498 8.903143 10.832666 1.412125 2.829106 0.000000 7.980240 8.988486 2.793584 4.811392 8.886326 10.911438 6.448739 7.550665 6.634762 3.845738 7.317044 6.569136 2.465115 9.693490 9.742489 7.898096 7.197974 7.827724 10.879546 2.829354 1.412116 2.462123 0.000000 8.507056 10.169108 1.823337 5.281376 9.388612 11.318992 6.995493 8.050683 7.421643 4.328307 8.096011 7.547217 2.819955 10.339632 10.093057 8.824296 8.314610 8.909752 11.453221 2.425925 2.425759 1.408488 1.408461 0.000000 2.592432 6.656608 8.953540 2.466416 2.732728 4.274557 1.102380 2.172750 2.164327 2.979972 2.683520 3.457037 4.399759 3.718137 3.219458 4.092121 4.640571 4.867294 4.502029 5.029136 5.447195 6.424303 6.759489 7.151285 0.000000 4.999342 6.732645 9.847461 3.004391 2.109212 4.338394 2.197313 1.104165 2.802512 4.662817 4.055451 2.887441 5.762615 2.772188 3.368611 5.046887 4.140993 5.052793 4.045538 6.588552 6.335928 7.766482 7.551852 8.171225 3.092557 0.000000 4.885845 7.981430 9.565050 2.811703 2.097358 3.981964 2.176253 1.104860 3.498858 4.452634 4.567023 4.146125 5.514643 3.402273 2.692940 5.837160 5.501765 6.201034 4.288977 5.992934 6.419461 7.209126 7.570752 7.895740 2.511191 1.782616 0.000000 3.782991 7.269232 6.648417 2.473031 5.324607 6.893842 2.992151 4.390979 3.537056 1.102344 3.877630 4.464205 2.178489 6.252211 5.820203 4.979364 5.454776 5.652389 7.116290 2.716270 3.423954 4.106713 4.609521 4.854857 2.652133 5.003942 4.482877 0.000000 3.954449 5.854987 6.644424 2.473274 5.467615 7.292846 2.991303 4.464119 2.827431 1.102277 3.259975 3.284678 2.176736 6.097099 6.318697 4.022548 4.040966 4.343236 7.163981 3.429131 2.704245 4.611867 4.096968 4.851158 3.201976 4.741116 4.883994 1.800855 0.000000 4.989375 4.961611 8.904752 2.996981 3.997854 6.149001 2.727781 3.060683 2.168178 3.981076 3.407555 1.095867 4.941975 4.152072 5.346277 3.917021 2.167787 3.416200 5.528362 6.154927 5.034321 7.219967 6.283724 7.251952 3.790015 2.468373 3.875103 4.700964 3.571597 0.000000 4.605582 5.504081 12.007264 5.147563 2.185016 3.371123 3.546367 2.878666 3.164605 6.261569 3.628617 3.240907 7.613273 1.086826 3.284304 4.114151 3.760777 4.148799 2.273295 8.595309 8.135615 9.881019 9.480587 10.254810 4.110411 2.712199 3.856362 6.424652 5.959788 3.542962 0.000000 4.648093 8.809314 11.499103 4.924836 2.185161 2.168406 3.638325 2.862930 4.692541 6.029829 5.119477 5.726775 7.271231 3.289102 1.088091 6.369097 6.869643 7.124335 3.246390 7.578412 8.385487 8.889093 9.592435 9.793287 3.229970 3.795090 2.593050 5.617598 6.400628 5.854013 4.278451 0.000000 2.872813 2.925096 11.231501 6.075053 5.568170 6.355023 4.761531 5.734672 3.468481 5.602341 2.182458 3.914226 6.900108 5.154641 6.258549 1.092544 3.452640 2.182588 5.685178 8.019509 7.260812 9.260277 8.605683 9.496229 4.778369 6.030094 6.696394 5.558603 4.744731 5.009485 4.867203 6.913201 0.000000 5.729056 2.928465 10.208470 5.256167 5.683308 7.447368 4.730925 5.207094 3.468890 5.603360 3.903156 2.182929 6.501442 5.260927 7.005130 3.447858 1.093352 2.179551 6.474850 7.876206 6.253143 8.858617 7.439593 8.645126 5.603874 4.663506 6.185764 6.303263 4.773711 2.509738 4.342227 7.726859 4.353239 0.000000 5.306465 7.173673 14.216736 7.257515 3.297639 2.177199 5.431249 4.701096 5.287798 8.214443 5.194340 5.805515 9.669601 2.239798 3.218545 5.622942 6.194763 6.093622 1.087357 10.464473 10.422379 11.834039 11.796669 12.422065 5.478350 4.980464 5.361218 8.047193 8.003983 6.262030 2.801045 4.239032 5.922546 6.867664 0.000000 6.187735 9.594634 4.962734 3.645022 7.103879 8.671932 4.944959 5.983920 5.814060 2.754626 6.364347 6.536718 2.180863 8.250122 7.449168 7.464570 7.613595 8.010520 9.107232 1.095982 3.436827 2.169280 3.925320 3.418184 4.662619 6.517372 5.653010 2.518025 3.762610 6.451053 8.488836 6.955815 8.058923 8.307014 10.120071 0.000000 6.418346 6.851909 4.963028 3.674187 7.377269 9.435020 4.955435 6.136439 4.786463 2.751170 5.448782 4.556087 2.180678 7.977198 8.384657 5.887020 5.055673 5.692008 9.205006 3.436759 1.096075 3.925170 2.169477 3.418224 5.434731 6.055585 6.433479 3.751396 2.497452 4.392631 7.639957 8.445463 6.655214 5.308010 10.042390 4.346390 0.000000 8.571358 11.334041 2.922393 5.589561 9.411698 11.095665 7.200754 8.165743 7.961110 4.728598 8.580053 8.418770 3.458479 10.548582 9.834318 9.536923 9.389322 9.894609 11.494344 2.185257 3.922754 1.093681 3.449728 2.177729 7.081842 8.515228 7.780481 4.817423 5.567909 8.175347 10.687064 9.318286 10.144631 9.901522 12.516655 2.508276 5.018804 0.000000 8.739791 9.129536 2.922297 5.609428 9.620610 11.702685 7.208706 8.279053 7.245237 4.727094 7.925126 6.993561 3.458763 10.337302 10.561571 8.360190 7.466861 8.132305 11.572788 3.923020 2.185545 3.449643 1.093703 2.177556 7.613200 8.168035 8.365768 5.562968 4.804590 6.672420 10.026730 10.478313 9.069784 7.563634 12.454706 5.018972 2.508952 4.347537 0.000000 0.2414794 0.0796499 0.0664136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 272 272 272 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 18145 NPrTT= 88955 LenC2= 14280 LenP2D= 42623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2580.78653598815 -2580.86039712730 -0.073861139150 -2581.13580758835 -0.275410461049 -2581.11715342196 0.018654166382 -2581.18247327254 -0.065319850578 -2581.18882769480 -0.006354422259 -2581.18900974301 -0.000182048206 -2581.18906897944 -0.000059236433 -2581.18907331148 -0.000004332042 -2581.18925527781 -0.000181966332 -2581.18925583825 -0.000000560435 -2581.18925558214 0.000000256106 -2581.18925610868 -0.000000526535 -2581.18925612061 -0.000000011933 -2581.18925612131 -0.000000000695 -2581.18925612141 -0.000000000101 -2581.18925612131 0.000000000093 -2581.18925612 17 2.574202853503e+03 -1.107965148540e+04 3.429987126174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060897969. IVT= 297676 IEndB= 297676 NGot= 2818572288 MDV= 1771583232 LenX= 1771583232 LenY= 1771491587 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25558750e-01 -5.57081670e-01 -6.82604663e-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 17 17 17 16 7 7 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 1 1 0.000504660 0.020132840 0.037484858 -0.009568585 -0.042514374 0.002228233 0.045345588 -0.000038211 -0.006325924 0.022680461 0.019740813 -0.037678499 0.053007684 0.002587922 -0.016271333 -0.029745802 0.010969520 0.020102982 -0.023703745 0.001985193 0.009403447 -0.005887694 0.003540095 -0.005669127 0.004810849 0.046786089 -0.002984197 0.007478426 -0.013826329 0.023750104 -0.004452941 -0.027759213 -0.019692865 -0.004480859 -0.018826070 -0.008390761 -0.015068038 0.003212624 -0.000332531 -0.014737088 -0.024994022 -0.012826571 0.018089396 0.028116766 0.015406817 -0.003275708 -0.010353836 0.014283313 0.000455966 -0.004570451 -0.017536629 0.006606432 0.029780248 0.000269799 -0.034555606 -0.018398342 -0.000435602 0.003796081 0.005978706 0.002761996 0.002400660 -0.005538319 -0.004195439 0.005572119 0.011725521 0.006647509 0.003388045 -0.011646651 -0.007726032 -0.029475200 0.000039461 0.003882433 -0.003761977 -0.001768915 0.008881604 0.004963284 -0.002900403 -0.004430375 0.007609504 0.002838501 -0.000050201 -0.003409286 0.003610029 0.004196459 -0.006643071 -0.005097284 -0.002185748 0.003075361 0.005219274 -0.002636179 0.000833005 -0.002405104 -0.001582207 0.002940036 0.003449808 0.000917211 -0.000864595 -0.002022780 0.003950613 -0.000852669 -0.004974993 -0.003199122 -0.005068706 -0.001995615 0.000246811 -0.003321049 0.003877403 0.002706150 -0.004115884 -0.003795202 -0.001944076 0.004981010 0.003029576 0.001374056 0.004449935 -0.003194276 -0.002400978 0.053007684 0.014842276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2581.22509493531 -2581.22516927539 -0.000074340072 -2581.22516887809 0.000000397296 -2581.22516966620 -0.000000788112 -2581.22516971314 -0.000000046935 -2581.22516972640 -0.000000013260 -2581.22516972665 -0.000000000251 -2581.22516972679 -0.000000000139 -2581.22516972670 0.000000000092 -2581.22516973 9 2.572240732026e+03 -1.093899974201e+04 3.360922272729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060897969. IVT= 297676 IEndB= 297676 NGot= 2818572288 MDV= 1771583232 LenX= 1771583232 LenY= 1771491587 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= 45753 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 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 -100.726881 -100.724088 -100.710596 -88.097928 -14.065894 -13.985594 -9.997552 -9.995563 -9.979273 -9.973639 -9.967613 -9.959240 -9.950576 -9.950560 -9.949655 -9.946632 -9.946285 -9.942044 -9.933170 -9.933001 -9.932898 -9.931695 -9.931554 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0.959530 0.978410 1.002681 1.019988 1.026753 1.045835 1.051289 1.071540 1.080501 1.092157 1.098281 1.139781 1.150267 1.156729 1.161450 1.191403 1.200505 1.240282 1.246064 1.296339 1.304424 1.309153 1.346408 1.404167 1.433855 1.463004 1.499262 5.149680 5.165716 5.268394 5.853639 5.867371 5.867702 5.882015 5.888264 5.894342 5.898129 5.902551 5.912271 7.408942 8.767675 8.794786 8.863550 22.253523 22.285519 22.403785 22.453945 22.475683 22.485878 22.538357 22.547088 22.548359 22.588183 22.617482 22.636991 22.640238 22.646721 22.664905 22.673744 22.748348 22.755841 31.444056 31.512952 191.649220 217.663639 217.695611 217.776670 137.016827 137.016881 137.016893 121.096219 22.045613 22.047920 15.955538 15.956513 15.956716 15.957854 15.957296 15.954626 15.953700 15.955840 15.956249 15.954305 15.954608 15.955719 15.956144 15.954596 15.955036 15.954959 15.955145 15.955920 21.398301 21.398140 21.398077 18.393348 20.479295 20.478952 20.497675 20.497610 20.479069 20.497640 20.497796 20.497491 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2.912676 3.343793 2.984974 3.509278 3.457877 13.883666 13.842087 13.871723 16.518232 16.518936 16.515219 16.535940 16.568020 16.564209 16.515362 16.580568 16.517235 29.725171 34.841652 34.856844 34.905370 57.406970 57.405402 57.398690 57.401643 57.408291 57.408952 57.408223 57.405275 57.406824 57.402235 57.395528 57.387649 57.395182 57.388116 57.395887 57.396189 57.384069 57.382364 80.073130 80.070002 495.203769 561.893792 561.913699 562.019520 2.572240732026D+03 PT6662.600S 2017-04-14T05:22:43.000+02:00 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 Cl Cl Cl S N N 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 H H 0.019459 0.018292 -0.000747 0.272695 -0.045957 -0.058578 -0.748461 -0.412078 0.762662 -0.846252 -0.429509 -0.335769 0.530251 -0.190133 -0.247503 -0.185459 -0.234799 -0.189630 -0.354913 -0.386390 -0.382570 -0.196732 -0.197560 -0.169500 0.343770 0.246488 0.247073 0.280790 0.281687 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0.90068 0.92072 0.92908 0.93595 0.94817 0.95252 0.95953 0.97841 1.00268 1.01999 1.02675 1.04583 1.05129 1.07154 1.08050 1.09216 1.09828 1.13978 1.15027 1.15673 1.16145 1.19140 1.20050 1.24028 1.24606 1.29634 1.30442 1.30915 1.34641 1.40417 1.43386 1.46300 1.49926 5.14968 5.16572 5.26839 5.85364 5.86737 5.86770 5.88202 5.88826 5.89434 5.89813 5.90255 5.91227 7.40894 8.76768 8.79479 8.86355 22.25352 22.28552 22.40379 22.45394 22.47568 22.48588 22.53836 22.54709 22.54836 22.58818 22.61748 22.63699 22.64024 22.64672 22.66490 22.67374 22.74835 22.75584 31.44406 31.51295 191.64922 217.66364 217.69561 217.77667 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 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39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22400 0.97497 1.00960 1.09098 0.93364 1.80225 1.79809 1.78695 0.22765 0.22753 0.22853 0.91350 0.86521 0.72226 0.96493 0.85993 0.66316 0.74384 1.22401 0.97470 1.01025 1.09059 0.92702 1.80117 1.78279 1.80344 0.22783 0.22881 0.22713 0.89890 0.66998 0.93342 0.94682 0.57557 0.96413 0.74383 1.22402 0.97459 1.01041 1.08823 0.92823 1.78249 1.80309 1.80194 0.22887 0.22739 0.22775 0.66568 0.92648 0.90883 0.57583 0.97165 0.96283 0.74108 1.22729 0.97853 1.00786 1.07437 0.88706 1.78789 1.80726 1.79886 0.21324 0.20999 0.21138 0.55572 0.80722 0.69818 0.35323 0.83303 0.63568 1.15925 0.83104 0.83888 0.66021 0.98190 1.02309 1.07438 0.09023 0.15099 0.28806 1.15987 0.83029 0.89453 0.76601 0.98361 0.96124 0.94656 0.10168 0.15659 0.29537 1.17438 0.81398 0.70415 0.83918 0.79204 0.87395 0.92971 0.09907 0.14418 0.29496 1.17430 0.81420 0.72975 0.67055 0.77466 0.95317 0.91187 0.04216 0.18160 0.14000 1.17437 0.81391 0.75229 0.34545 0.80026 0.89942 0.89209 0.16377 -0.16793 -0.38179 1.17432 0.81409 0.71394 0.87159 0.86624 0.92465 0.85704 0.08588 0.28440 0.20162 1.17450 0.81380 0.74157 0.76465 0.84113 0.88949 0.79864 0.22570 0.10621 0.00059 1.17438 0.81400 0.75301 0.54818 0.78136 0.90809 0.92217 0.21845 0.04499 0.16815 1.17439 0.81403 0.75359 0.38753 0.88471 0.88219 0.81913 -0.18064 -0.12241 0.08315 1.17436 0.81430 0.76177 0.42804 0.83378 0.87905 0.89205 0.00092 0.14845 0.23290 1.17438 0.81438 0.77726 0.40590 0.87887 0.87752 0.82806 0.12409 0.13507 0.18521 1.17435 0.81403 0.75151 0.52383 0.80504 0.89020 0.93212 0.20836 0.00502 0.09813 1.17437 0.81408 0.75170 0.53491 0.78809 0.91510 0.91827 0.19487 0.05873 0.08948 1.17451 0.81398 0.75019 0.66282 0.82523 0.76256 0.94501 0.21630 -0.03228 -0.00278 1.17439 0.81428 0.76299 0.49197 0.94400 0.82992 0.82603 0.16632 0.11812 0.19627 1.17441 0.81405 0.75500 0.54958 0.90938 0.88600 0.81017 0.06369 0.16534 0.23642 1.17441 0.81404 0.75489 0.54965 0.91259 0.89011 0.80288 0.08383 0.18734 0.19630 1.17438 0.81409 0.75440 0.51559 0.91772 0.88901 0.80929 0.04457 0.12372 0.16225 1.17438 0.81409 0.75431 0.51568 0.91133 0.88500 0.81988 0.01629 0.10758 0.20662 1.17452 0.81399 0.75250 0.64377 0.75265 0.92175 0.85389 -0.03547 0.05209 0.17250 0.50833 0.17545 0.51230 0.23953 0.50976 0.24536 0.50982 0.21355 0.50945 0.21242 0.51138 0.22229 0.51093 0.22092 0.51237 0.22993 0.50626 0.20745 0.51035 0.22681 0.51373 0.23306 0.51429 0.24179 0.51433 0.24354 0.51112 0.23081 0.51118 0.23116 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 Cl Cl Cl S N N 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 H H -0.037013 -0.030394 -0.052157 0.172138 -0.098032 -0.095750 -0.665600 -0.392275 0.708150 -0.793775 -0.356289 -0.332775 0.504331 -0.165627 -0.200740 -0.202596 -0.239586 -0.115535 -0.324313 -0.364026 -0.366052 -0.205042 -0.205170 -0.102206 0.316219 0.248172 0.244880 0.276631 0.278133 0.266335 0.268146 0.257699 0.286282 0.262845 0.253207 0.243919 0.242134 0.258071 0.257661 0.00000 8.23188368e-01 -6.26180394e-01 -6.45833253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0923 -1.5916 -1.6415 3.0993 -208.9618 -171.7944 -165.3136 12.9076 11.5843 3.4276 -26.9386 10.2289 16.7097 12.9076 11.5843 3.4276 -83.3364 88.5733 -27.3922 51.4351 -80.9141 -26.8878 -24.8675 5.1503 -6.4846 42.3021 -16551.5969 -4516.3340 -1190.3831 57.5571 512.9685 -392.4170 15.2870 293.0433 21.3610 -3433.8240 -2719.2721 -888.2470 21.7538 139.0501 -112.3370 0 -2581.2251697 5.968E-9 4.019E-5 -20.0281661,7.6049441,12.4232219,9.5965014,8.6126616,2.5483573 C01 [X(C18H15Cl3N2S1)] 0.8231884 -0.6261804 -0.6458333 @ -0.000008149 0.000044577 0.000064565 -0.000020217 -0.000084921 -0.000000799 0.000060968 0.000002679 -0.000009917 0.000112564 -0.000039732 0.000069323 0.000075467 -0.000023443 -0.000012182 -0.000028545 0.000039108 -0.000083531 -0.000097240 -0.000022468 0.000058915 -0.000019027 0.000066602 -0.000046716 0.000047692 0.000096405 -0.000041029 -0.000088576 0.000039936 -0.000050845 -0.000018154 -0.000106926 -0.000079732 -0.000028791 -0.000070959 0.000041892 0.000022058 -0.000002725 -0.000028156 -0.000112084 0.000026045 0.000020708 0.000034267 0.000021430 0.000086149 -0.000005420 -0.000014875 0.000015023 0.000012929 0.000001141 -0.000041482 0.000026040 0.000120413 -0.000002194 0.000051622 -0.000075635 0.000012545 0.000004812 0.000010711 -0.000017856 -0.000006463 0.000003027 0.000025034 -0.000004237 0.000010453 0.000014836 0.000017150 -0.000006491 -0.000008063 -0.000093643 -0.000014505 0.000012412 0.000010086 -0.000003895 -0.000009962 0.000012014 -0.000002062 0.000007381 -0.000015639 -0.000012492 0.000004935 0.000017529 -0.000026075 0.000003026 0.000019855 0.000003820 -0.000006815 0.000005730 0.000017717 -0.000011228 0.000006881 0.000001224 0.000009373 0.000011153 -0.000006187 0.000009787 0.000004511 0.000007518 -0.000009447 -0.000008258 0.000011909 0.000008423 -0.000000278 -0.000005076 -0.000003350 -0.000000873 -0.000008037 -0.000000831 0.000000956 0.000003902 0.000000203 0.000002073 -0.000011655 -0.000004430 -0.000000763 0.000009542 0.000004037 382.62999999999977 AuxInfo=1/0/N:20,21,22,23,17,12,19,14,16,8,10,15,13,24,18,9,11,7,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:39ClClClSNN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4;s1s9;s9;s10;s5;s5s6;s11;s12;s2s16s17;s6s14;s13;s13;s20;s21;s3s22s23;s7;s8;s8;s10;s10;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000005318 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H15Cl3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.62999999999977 0 1 AuxInfo=1/0/N:20,21,22,23,17,12,19,14,16,8,10,15,13,24,18,9,11,7,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:39ClClClSNN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4;s1s9;s9;s10;s5;s5s6;s11;s12;s2s16s17;s6s14;s13;s13;s20;s21;s3s22s23;s7;s8;s8;s10;s10;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13848.inp" -scrdir="/scratch/" chk=000005318-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 32 14 14 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 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000052 0.095838 0.026791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.697752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.6115390809 302 684 302 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.62999999999977 AuxInfo=1/0/N:20,21,22,23,17,12,19,14,16,8,10,15,13,24,18,9,11,7,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:39ClClClSNN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4;s1s9;s9;s10;s5;s5s6;s11;s12;s2s16s17;s6s14;s13;s13;s20;s21;s3s22s23;s7;s8;s8;s10;s10;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529029 0.000000 10.310843 11.757616 0.000000 4.656172 7.121365 7.022656 0.000000 4.064897 6.959351 11.145614 4.138465 0.000000 4.722175 8.110016 13.088922 6.207223 2.271387 0.000000 3.188244 6.174231 8.787753 1.916785 2.516680 4.498651 0.000000 4.234132 6.918365 9.778909 2.773580 1.469344 3.683566 1.554970 0.000000 2.823339 4.657360 9.216874 2.856867 3.114865 4.943176 1.517314 2.569468 0.000000 4.289867 6.878986 6.151642 1.919606 5.400495 7.227276 2.903864 4.281622 3.287349 0.000000 1.827024 4.089873 9.898767 4.007615 3.757157 5.047910 2.579973 3.655071 1.415897 3.892736 0.000000 4.121071 4.099168 9.262368 3.302096 3.851282 5.817334 2.548413 3.186026 1.421912 3.893146 2.415161 0.000000 5.739811 7.913102 4.643287 2.807351 6.744264 8.627847 4.278451 5.504335 4.689454 1.508360 5.334829 5.048533 0.000000 4.313730 6.273621 12.111507 5.122355 1.404366 2.303168 3.394765 2.572861 3.379531 6.255817 3.763536 3.845598 7.649881 0.000000 4.330417 8.009211 11.840976 4.997162 1.397149 1.346196 3.436323 2.555542 4.202888 6.125857 4.577388 5.141511 7.463966 2.248459 0.000000 2.762829 2.783661 10.575882 5.157009 4.840344 5.958484 3.885625 4.845654 2.483128 4.879142 1.410833 2.821698 6.195986 4.495381 5.706454 0.000000 4.635921 2.794235 9.972462 4.615619 4.907645 6.627905 3.858133 4.488711 2.478451 4.877377 2.809833 1.408280 5.945764 4.557293 6.169763 2.460181 0.000000 4.075089 1.817576 10.596011 5.379675 5.306107 6.669719 4.356693 5.156966 2.839788 5.283171 2.413990 2.421937 6.449903 4.826150 6.391359 1.406052 1.410309 0.000000 4.693153 7.077581 13.239977 6.259299 2.233328 1.406348 4.460644 3.668180 4.512667 7.287044 4.589195 5.137786 8.722027 1.396288 2.186656 5.253374 5.740000 5.773355 0.000000 6.497744 9.258958 4.105392 3.594695 7.435127 9.181222 5.109042 6.212603 5.788743 2.544799 6.402067 6.300832 1.418934 8.493628 7.959679 7.376329 7.286288 7.758284 9.469499 0.000000 6.622626 7.771673 4.105367 3.611053 7.583068 9.594528 5.114701 6.295393 5.233794 2.542928 5.908950 5.230725 1.418929 8.345848 8.466087 6.525765 5.906761 6.507809 9.522437 2.441169 0.000000 7.876098 10.312176 2.793483 4.798700 8.759091 10.546511 6.444015 7.480889 7.084344 3.846903 7.724126 7.456348 2.464983 9.821893 9.301746 8.620155 8.376498 8.903143 10.832666 1.412126 2.829106 0.000000 7.980240 8.988486 2.793585 4.811392 8.886325 10.911438 6.448739 7.550665 6.634761 3.845738 7.317044 6.569136 2.465115 9.693489 9.742489 7.898096 7.197974 7.827724 10.879546 2.829354 1.412116 2.462122 0.000000 8.507056 10.169108 1.823337 5.281377 9.388612 11.318992 6.995493 8.050684 7.421644 4.328307 8.096012 7.547217 2.819955 10.339632 10.093056 8.824297 8.314611 8.909752 11.453222 2.425926 2.425760 1.408488 1.408462 0.000000 2.592432 6.656608 8.953541 2.466416 2.732728 4.274557 1.102380 2.172751 2.164327 2.979973 2.683520 3.457037 4.399759 3.718137 3.219457 4.092122 4.640571 4.867294 4.502029 5.029135 5.447195 6.424303 6.759489 7.151285 0.000000 4.999342 6.732646 9.847462 3.004391 2.109211 4.338394 2.197313 1.104165 2.802512 4.662818 4.055452 2.887442 5.762616 2.772187 3.368611 5.046888 4.140994 5.052793 4.045538 6.588552 6.335928 7.766482 7.551852 8.171226 3.092557 0.000000 4.885845 7.981430 9.565050 2.811703 2.097358 3.981964 2.176253 1.104860 3.498858 4.452635 4.567023 4.146125 5.514643 3.402272 2.692940 5.837160 5.501765 6.201034 4.288977 5.992933 6.419461 7.209126 7.570752 7.895740 2.511191 1.782615 0.000000 3.782991 7.269231 6.648417 2.473031 5.324608 6.893843 2.992151 4.390980 3.537055 1.102344 3.877630 4.464204 2.178489 6.252210 5.820203 4.979364 5.454776 5.652388 7.116290 2.716269 3.423953 4.106713 4.609520 4.854857 2.652133 5.003942 4.482877 0.000000 3.954449 5.854987 6.644424 2.473274 5.467615 7.292847 2.991303 4.464120 2.827431 1.102277 3.259975 3.284678 2.176736 6.097099 6.318696 4.022548 4.040966 4.343235 7.163981 3.429131 2.704244 4.611867 4.096967 4.851158 3.201976 4.741117 4.883994 1.800854 0.000000 4.989375 4.961611 8.904752 2.996980 3.997854 6.149001 2.727781 3.060683 2.168178 3.981075 3.407554 1.095867 4.941975 4.152072 5.346277 3.917021 2.167787 3.416199 5.528362 6.154926 5.034321 7.219967 6.283724 7.251952 3.790015 2.468374 3.875103 4.700964 3.571596 0.000000 4.605582 5.504081 12.007264 5.147563 2.185015 3.371123 3.546366 2.878666 3.164605 6.261570 3.628617 3.240907 7.613274 1.086826 3.284304 4.114152 3.760777 4.148799 2.273294 8.595308 8.135615 9.881019 9.480587 10.254810 4.110411 2.712198 3.856361 6.424652 5.959788 3.542962 0.000000 4.648093 8.809315 11.499103 4.924836 2.185161 2.168406 3.638326 2.862930 4.692541 6.029830 5.119478 5.726776 7.271232 3.289102 1.088091 6.369097 6.869643 7.124335 3.246391 7.578412 8.385487 8.889093 9.592435 9.793287 3.229970 3.795090 2.593050 5.617598 6.400628 5.854013 4.278451 0.000000 2.872812 2.925097 11.231502 6.075053 5.568170 6.355023 4.761531 5.734673 3.468481 5.602341 2.182457 3.914226 6.900109 5.154641 6.258549 1.092544 3.452640 2.182589 5.685178 8.019509 7.260812 9.260277 8.605683 9.496230 4.778369 6.030095 6.696393 5.558603 4.744731 5.009485 4.867203 6.913201 0.000000 5.729056 2.928466 10.208471 5.256166 5.683307 7.447368 4.730925 5.207094 3.468890 5.603360 3.903156 2.182928 6.501443 5.260927 7.005130 3.447858 1.093352 2.179551 6.474850 7.876206 6.253143 8.858617 7.439593 8.645127 5.603874 4.663506 6.185763 6.303263 4.773711 2.509737 4.342227 7.726860 4.353240 0.000000 5.306464 7.173673 14.216736 7.257514 3.297639 2.177199 5.431248 4.701096 5.287797 8.214443 5.194339 5.805515 9.669600 2.239797 3.218546 5.622941 6.194762 6.093621 1.087357 10.464472 10.422378 11.834039 11.796668 12.422065 5.478350 4.980464 5.361218 8.047192 8.003982 6.262030 2.801045 4.239032 5.922545 6.867663 0.000000 6.187736 9.594634 4.962734 3.645023 7.103879 8.671932 4.944960 5.983921 5.814061 2.754626 6.364348 6.536719 2.180863 8.250122 7.449167 7.464571 7.613596 8.010519 9.107232 1.095982 3.436828 2.169280 3.925320 3.418184 4.662620 6.517372 5.653011 2.518026 3.762610 6.451053 8.488836 6.955815 8.058924 8.307014 10.120071 0.000000 6.418345 6.851908 4.963029 3.674187 7.377269 9.435020 4.955435 6.136439 4.786463 2.751169 5.448781 4.556087 2.180678 7.977198 8.384657 5.887020 5.055673 5.692007 9.205006 3.436759 1.096075 3.925170 2.169477 3.418225 5.434731 6.055585 6.433479 3.751396 2.497452 4.392630 7.639957 8.445463 6.655213 5.308009 10.042389 4.346391 0.000000 8.571358 11.334041 2.922393 5.589562 9.411699 11.095665 7.200754 8.165744 7.961111 4.728598 8.580054 8.418770 3.458479 10.548582 9.834318 9.536924 9.389322 9.894609 11.494345 2.185257 3.922755 1.093681 3.449728 2.177729 7.081842 8.515229 7.780481 4.817423 5.567909 8.175347 10.687064 9.318287 10.144632 9.901522 12.516655 2.508276 5.018805 0.000000 8.739791 9.129536 2.922297 5.609429 9.620610 11.702686 7.208707 8.279054 7.245238 4.727094 7.925126 6.993561 3.458763 10.337302 10.561571 8.360191 7.466862 8.132304 11.572788 3.923020 2.185545 3.449643 1.093703 2.177557 7.613200 8.168035 8.365768 5.562967 4.804590 6.672420 10.026730 10.478313 9.069785 7.563634 12.454706 5.018972 2.508953 4.347537 0.000000 C18H15Cl3N2S 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 0 382.62999999999977 AuxInfo=1/0/N:20,21,22,23,17,12,19,14,16,8,10,15,13,24,18,9,11,7,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:39ClClClSNN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4;s1s9;s9;s10;s5;s5s6;s11;s12;s2s16s17;s6s14;s13;s13;s20;s21;s3s22s23;s7;s8;s8;s10;s10;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2414794 0.0796498 0.0664136 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= 18145 NPrTT= 88955 LenC2= 14280 LenP2D= 42623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2580.87456077002 -2580.91577068401 -0.041209913996 -2581.15850404748 -0.242733363473 -2581.13409239392 0.024411653569 -2581.21307910404 -0.078986710128 -2581.22450999163 -0.011430887587 -2581.22489803012 -0.000388038487 -2581.22501287693 -0.000114846807 -2581.22502047921 -0.000007602282 -2581.22514704455 -0.000126565340 -2581.22515054980 -0.000003505255 -2581.22514909273 0.000001457078 -2581.22515122565 -0.000002132927 -2581.22515126380 -0.000000038150 -2581.22515126537 -0.000000001566 -2581.22515126552 -0.000000000148 -2581.22515126548 0.000000000036 -2581.22515127 17 2.572240817815e+03 -1.093899923284e+04 3.360921724675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 939524096 MDV= 939335887 LenX= 939335887 LenY= 939244242 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.19D+02 1.16D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.09D+02 2.20D+00. 117 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.02D-01 1.26D-01. 117 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.01D-03 2.97D-03. 100 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.57D-07 4.37D-05. 20 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.35D-11 5.71D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 9.94D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 591 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.993 16.717 253.210 16.663 -31.105 178.530 521.171 48.126 484.207 56.992 -89.713 372.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5325.500S 2017-04-14T05:45:13.000+02:00 -100.72688 -100.72410 -100.71059 -88.09794 -14.06589 -13.98560 -9.99756 -9.99557 -9.97927 -9.97364 -9.96762 -9.95924 -9.95059 -9.95056 -9.94966 -9.94664 -9.94630 -9.94204 -9.93317 -9.93300 -9.93289 -9.93169 -9.93155 -9.91495 -9.20581 -9.20307 -9.18961 -7.69848 -7.03157 -7.02897 -7.01783 -7.01748 -7.01536 -7.01508 -7.01463 -7.00168 -7.00127 -5.72204 -5.71757 -5.70709 -0.94024 -0.84933 -0.82360 -0.82166 -0.81127 -0.78312 -0.77746 -0.75516 -0.72248 -0.70595 -0.70273 -0.69219 -0.67793 -0.66243 -0.61941 -0.59553 -0.57747 -0.57674 -0.55143 -0.54479 -0.53972 -0.52479 -0.49552 -0.48629 -0.47273 -0.46642 -0.44859 -0.43856 -0.43297 -0.42941 -0.42314 -0.41444 -0.40642 -0.40235 -0.39790 -0.39469 -0.38827 -0.37875 -0.37652 -0.37518 -0.36488 -0.36240 -0.35464 -0.35116 -0.34500 -0.33316 -0.33122 -0.32890 -0.30956 -0.29603 -0.29346 -0.28977 -0.28684 -0.27621 -0.25514 -0.25171 -0.24542 -0.24068 -0.22855 -0.21198 -0.21108 -0.20742 -0.08484 -0.07535 -0.06938 -0.06224 -0.05384 -0.02844 -0.02244 -0.01638 -0.01294 0.01039 0.01716 0.05905 0.06691 0.07260 0.08113 0.08834 0.09074 0.09637 0.10559 0.11017 0.11402 0.11985 0.12333 0.12858 0.13202 0.13998 0.14090 0.14189 0.14620 0.14885 0.15421 0.16323 0.17117 0.17677 0.18929 0.19481 0.19805 0.21754 0.22700 0.23559 0.24330 0.25097 0.25498 0.26090 0.26513 0.26982 0.27858 0.28468 0.28645 0.28974 0.30233 0.30826 0.31252 0.31382 0.31463 0.31890 0.32280 0.32774 0.32890 0.33560 0.33712 0.34189 0.34545 0.34956 0.35422 0.35629 0.36796 0.37524 0.38208 0.38484 0.38782 0.39115 0.39635 0.40274 0.40438 0.40674 0.41485 0.41750 0.43418 0.43680 0.43924 0.44382 0.45617 0.46948 0.48655 0.48867 0.49212 0.50126 0.50489 0.50823 0.52407 0.52835 0.54976 0.55905 0.57370 0.58900 0.59209 0.59899 0.60776 0.61420 0.61904 0.62801 0.63083 0.63557 0.63912 0.66418 0.67148 0.67771 0.68145 0.69084 0.69574 0.69889 0.71063 0.72426 0.72936 0.74339 0.76598 0.77274 0.77803 0.78902 0.79805 0.81711 0.82515 0.85084 0.86406 0.87693 0.88630 0.90069 0.92072 0.92908 0.93595 0.94818 0.95252 0.95953 0.97842 1.00269 1.01998 1.02677 1.04585 1.05130 1.07153 1.08050 1.09215 1.09828 1.13979 1.15026 1.15674 1.16143 1.19141 1.20049 1.24026 1.24606 1.29634 1.30443 1.30915 1.34641 1.40417 1.43385 1.46300 1.49926 5.14969 5.16572 5.26839 5.85362 5.86739 5.86769 5.88203 5.88827 5.89435 5.89817 5.90255 5.91227 7.40894 8.76768 8.79480 8.86355 22.25352 22.28552 22.40379 22.45395 22.47568 22.48588 22.53836 22.54708 22.54836 22.58819 22.61748 22.63699 22.64024 22.64672 22.66491 22.67374 22.74834 22.75584 31.44406 31.51295 191.64921 217.66363 217.69561 217.77667 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 Cl Cl Cl S N N 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 H H -0.036985 -0.030381 -0.052148 0.172138 -0.098079 -0.095783 -0.665550 -0.392228 0.708197 -0.793833 -0.356287 -0.332918 0.504387 -0.165542 -0.200708 -0.202551 -0.239603 -0.115543 -0.324295 -0.364018 -0.366082 -0.205034 -0.205155 -0.102251 0.316194 0.248162 0.244868 0.276636 0.278147 0.266346 0.268104 0.257727 0.286274 0.262848 0.253176 0.243904 0.242131 0.258080 0.257653 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 Cl Cl Cl S N N C C C C C C C C C C C C C C C C C C -0.036985 -0.030381 -0.052148 0.172138 -0.098079 -0.095783 -0.349355 0.100802 0.708197 -0.239050 -0.356287 -0.066572 0.504387 0.102562 0.057019 0.083724 0.023245 -0.115543 -0.071119 -0.120114 -0.123951 0.053046 0.052499 -0.102251 0.00000 -7.81587898e-01 7.21526528e-01 -5.96040546e-01 3.35992700e+02 1.67166775e+01 2.53209708e+02 1.66629509e+01 -3.11047724e+01 1.78529560e+02 -5.5847 -1.4548 0.0011 0.0011 0.0017 1.7099 8.5832 17.9546 18.1205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8093 17.8902 18.0319 23.8052 27.7442 35.5492 44.1318 60.8717 80.8228 109.4725 125.8440 138.5431 162.9248 164.2015 184.1009 202.8145 234.0402 273.4087 315.5801 326.4664 336.1883 353.8626 362.8200 380.0458 390.4591 407.3939 408.6906 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