Gaussian 09 GINC-KIMIK2079 CBGUSER 000290263 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.73079999999976 0 1 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2485.inp" -scrdir="/scratch/" chk=000290263.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290263 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 7 8 10 15 19 6 7 10 25 8 9 26 27 12 11 14 15 13 16 13 28 29 17 30 31 32 18 33 18 34 35 20 21 22 36 23 37 24 38 24 39 1.7241 1.8337 1.7513 1.1965 1.448 1.3787 1.5104 1.5377 1.5391 1.1202 1.3799 1.4294 1.1059 1.1041 1.4127 1.424 1.4315 1.5336 1.4322 1.4322 1.3747 1.0893 1.0901 1.3721 1.0868 1.1048 1.1043 1.3715 1.0898 1.4257 1.0895 1.0891 1.3992 1.4141 1.4011 1.084 1.3877 1.0901 1.3931 1.0909 1.4046 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 6 6 6 7 7 10 5 5 8 2 2 2 5 5 26 2 2 6 6 6 11 3 3 5 9 9 13 8 8 13 11 11 12 9 9 17 4 4 4 10 10 31 11 11 18 14 14 18 16 16 17 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 8 19 7 10 25 10 25 25 8 9 9 5 26 27 26 27 27 6 12 12 11 14 14 5 15 15 13 16 16 13 28 28 12 29 29 17 30 30 10 31 32 31 32 32 18 33 33 18 34 34 17 35 35 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 94.3008 117.5616 109.7041 111.2139 107.9322 108.57 109.2943 110.1072 115.3575 124.9862 119.6518 107.4395 108.3057 108.7915 113.0997 111.6939 107.3984 113.0371 123.9528 123.005 117.927 123.1713 118.9015 124.8313 123.2694 111.8913 120.2178 119.0986 120.6836 118.1959 120.181 121.6229 120.994 118.5251 120.4809 120.6311 119.0849 120.2834 103.9272 109.6623 109.2902 111.2822 112.032 110.4328 120.6522 118.542 120.8056 120.4825 120.8689 118.6483 120.2335 120.9984 118.7679 125.9603 111.8824 122.1571 118.4664 122.0295 119.5041 118.7698 119.2975 121.9327 119.4116 120.0627 120.5257 119.1342 120.6287 120.2372 119.1714 118.7677 122.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 8 8 7 7 19 19 19 15 15 7 7 10 10 25 25 6 6 6 10 10 10 25 25 25 6 6 7 7 25 25 5 5 9 9 5 5 8 8 2 2 6 6 6 6 14 14 6 6 11 11 3 3 3 5 5 5 9 9 16 16 9 9 13 13 8 8 28 28 9 9 30 30 11 11 33 33 14 14 34 34 4 4 21 21 4 4 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 8 8 15 15 15 19 19 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 26 27 6 12 10 31 32 20 21 8 9 8 9 8 9 2 26 27 2 26 27 2 26 27 3 15 3 15 3 15 2 12 2 12 11 14 11 14 13 28 13 28 13 16 13 16 17 30 17 30 4 31 32 4 31 32 12 29 12 29 18 33 18 33 11 29 11 29 18 34 18 34 17 35 17 35 16 35 16 35 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 22 3.1888 125.674 -117.8864 -1.3099 177.8904 -178.0328 -58.9735 62.2137 -0.9744 179.1856 3.5606 -175.6525 -116.5631 64.2238 122.5591 -56.654 -4.1702 -123.6361 115.0624 117.5508 -1.9151 -123.2167 -122.3265 118.2076 -3.094 34.6681 -146.3316 -86.1249 92.8755 154.2593 -26.7404 -1.1237 179.6673 178.1345 -1.0745 -179.9382 0.2113 0.88 -178.9705 -178.6499 1.5386 0.4726 -179.339 -0.1478 179.8683 179.7093 -0.2746 -179.9059 -0.2017 0.2449 179.9491 10.2261 -107.7194 128.0998 -168.7925 73.262 -50.9188 -0.4461 179.5535 179.5375 -0.4629 0.1435 -179.7263 -179.8403 0.2899 0.2976 -179.702 -179.8937 0.1067 -0.0775 179.7147 -179.7782 0.0141 0.0257 -179.8375 179.8925 0.0293 -0.0601 179.8062 -179.8569 0.0093 -179.8112 0.1699 0.0135 179.9946 179.818 -0.2714 -0.029 179.8815 0.0147 -179.9966 -179.9669 0.0218 0.0159 179.9872 -179.8921 0.0791 179.9839 -0.0278 -0.0048 179.9835 -179.9996 0.0121 0.0291 -179.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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= 16653 NPrTT= 83983 LenC2= 13349 LenP2D= 41389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.17D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00255 0.00342 0.01033 0.01362 0.01434 0.01686 0.01709 0.01728 0.01839 0.01933 0.01948 0.01962 0.02011 0.02019 0.02036 0.02067 0.02078 0.02085 0.02094 0.02100 0.02110 0.02126 0.02132 0.02150 0.02168 0.02185 0.02203 0.02274 0.02755 0.04465 0.04697 0.05189 0.05685 0.06071 0.06217 0.07126 0.10439 0.10905 0.11169 0.13153 0.13964 0.15236 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16018 0.16161 0.17737 0.19595 0.21997 0.22027 0.22103 0.22397 0.22743 0.23213 0.23495 0.24041 0.24378 0.24449 0.24749 0.24948 0.24970 0.25021 0.25393 0.26494 0.27845 0.28483 0.28739 0.30193 0.30822 0.31503 0.32072 0.33064 0.33177 0.33235 0.33278 0.34660 0.34734 0.34804 0.34806 0.34848 0.34877 0.34906 0.34952 0.35233 0.35541 0.36986 0.38603 0.38880 0.39028 0.39959 0.41051 0.41276 0.41322 0.41982 0.43326 0.44980 0.45444 0.45959 0.46442 0.48060 0.48621 0.49366 0.50414 0.53334 1.03566 RFO step: Lambda=-1.20185358D-08. 1 2 0.00104876 0.00000070 0.00000150 0.00000145 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.44863 3.59075 3.45116 2.35555 2.73836 2.65828 2.87540 2.95523 2.93496 2.09538 2.64546 2.70839 2.08227 2.08227 2.69333 2.74504 2.71326 2.90587 2.71167 2.70727 2.63733 2.06772 2.07182 2.64031 2.07153 2.10608 2.10191 2.63962 2.07231 2.70298 2.07046 2.06953 2.67731 2.67753 2.67423 2.06700 2.65972 2.06659 2.65489 2.06689 2.66726 2.06656 1.56113 2.05268 1.87103 1.96238 1.95456 1.90873 1.88232 1.88303 1.99951 2.18622 2.09561 1.87124 1.88309 1.87609 1.98415 1.92719 1.91790 1.99259 2.15985 2.13068 2.06650 2.14976 2.06692 2.15425 2.15203 1.97681 2.08417 2.08075 2.11825 2.07162 2.10261 2.10893 2.11775 2.07318 2.09225 2.11145 2.08738 2.08436 1.91111 1.94113 1.94326 1.87756 1.91316 1.87614 2.11174 2.07188 2.09956 2.10289 2.09464 2.08565 2.09259 2.10112 2.08947 2.17822 2.00383 2.10113 2.08638 2.12390 2.07291 2.09522 2.07301 2.11495 2.08353 2.09799 2.10167 2.07828 2.10175 2.10316 2.08152 2.07983 2.12183 0.40208 2.54560 -1.67006 -0.21436 2.93969 -3.07490 -1.00217 1.08982 -0.01927 3.12349 0.36121 -2.84590 -1.73703 1.33906 2.42248 -0.78463 -0.49008 -2.56968 1.54873 1.64200 -0.43760 -2.60238 -2.59776 1.60582 -0.55895 0.52223 -2.63400 -1.55407 1.57289 2.68614 -0.47009 -0.05161 3.07776 -3.13140 -0.00203 -3.07850 0.05998 -0.00576 3.13272 3.13385 -0.01298 0.00568 -3.14116 0.00987 -3.13726 -3.12876 0.00730 3.14009 -0.00293 -0.00462 3.13555 0.25368 -1.85802 2.39021 -2.87330 1.29818 -0.73677 -0.00642 3.13750 3.14083 0.00156 -0.00501 3.13995 3.13094 -0.00729 -0.00132 3.13792 -3.13765 0.00159 -0.00053 3.13996 -3.14070 -0.00021 -0.00017 -3.13909 3.13801 -0.00091 0.00301 -3.14124 -3.13748 0.00145 -3.14118 -0.00104 -0.00082 3.13932 3.14065 -0.00359 0.00017 3.13911 0.00084 3.14145 -3.13934 0.00127 0.00045 3.14071 -3.13843 0.00183 3.14105 -0.00022 0.00044 -3.14083 3.14149 -0.00043 0.00123 -3.14069 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00007 0.00000 -0.00001 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00016 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00017 0.00004 -0.00019 -0.00002 0.00009 0.00013 0.00000 0.00000 -0.00012 0.00007 0.00003 -0.00018 0.00008 -0.00003 0.00013 -0.00004 0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00002 -0.00008 0.00008 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00107 0.00117 0.00123 -0.00060 -0.00055 0.00048 0.00037 0.00043 -0.00026 -0.00034 0.00090 0.00071 0.00088 0.00069 0.00083 0.00064 -0.00128 -0.00134 -0.00143 -0.00134 -0.00140 -0.00150 -0.00128 -0.00134 -0.00144 0.00013 0.00022 0.00029 0.00039 0.00023 0.00032 -0.00007 -0.00012 0.00010 0.00006 0.00014 0.00012 -0.00007 -0.00008 -0.00007 -0.00009 -0.00002 -0.00003 0.00004 0.00002 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00066 0.00069 0.00065 0.00056 0.00059 0.00055 0.00000 0.00003 0.00002 0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00010 -0.00009 -0.00001 0.00000 0.00009 0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 3.44869 3.59079 3.45113 2.35551 2.73834 2.65827 2.87540 2.95507 2.93499 2.09537 2.64547 2.70840 2.08227 2.08228 2.69333 2.74502 2.71326 2.90591 2.71169 2.70728 2.63733 2.06772 2.07182 2.64031 2.07153 2.10610 2.10189 2.63962 2.07231 2.70298 2.07046 2.06953 2.67730 2.67753 2.67423 2.06700 2.65973 2.06658 2.65489 2.06689 2.66724 2.06656 1.56096 2.05272 1.87083 1.96236 1.95466 1.90886 1.88232 1.88303 1.99940 2.18630 2.09564 1.87106 1.88318 1.87606 1.98428 1.92715 1.91793 1.99255 2.15990 2.13067 2.06646 2.14977 2.06694 2.15428 2.15199 1.97682 2.08418 2.08075 2.11824 2.07162 2.10260 2.10895 2.11776 2.07315 2.09227 2.11144 2.08736 2.08438 1.91106 1.94117 1.94324 1.87747 1.91324 1.87617 2.11174 2.07188 2.09956 2.10289 2.09465 2.08564 2.09259 2.10112 2.08946 2.17821 2.00381 2.10116 2.08637 2.12387 2.07294 2.09521 2.07300 2.11497 2.08350 2.09802 2.10167 2.07825 2.10176 2.10317 2.08150 2.07981 2.12187 0.40316 2.54677 -1.66883 -0.21496 2.93914 -3.07442 -1.00180 1.09025 -0.01953 3.12316 0.36211 -2.84518 -1.73614 1.33975 2.42331 -0.78398 -0.49136 -2.57102 1.54729 1.64065 -0.43901 -2.60388 -2.59904 1.60449 -0.56039 0.52235 -2.63377 -1.55378 1.57328 2.68636 -0.46976 -0.05168 3.07763 -3.13129 -0.00198 -3.07836 0.06010 -0.00583 3.13263 3.13378 -0.01307 0.00566 -3.14119 0.00990 -3.13724 -3.12871 0.00733 3.14010 -0.00290 -0.00462 3.13556 0.25434 -1.85733 2.39087 -2.87274 1.29877 -0.73622 -0.00642 3.13753 3.14084 0.00161 -0.00504 3.13992 3.13088 -0.00734 -0.00133 3.13788 -3.13764 0.00156 -0.00054 3.13995 -3.14073 -0.00023 -0.00016 -3.13909 3.13801 -0.00092 0.00303 -3.14121 -3.13748 0.00148 -3.14128 -0.00113 -0.00083 3.13932 3.14074 -0.00354 0.00018 3.13909 0.00084 3.14146 -3.13935 0.00127 0.00045 3.14070 -3.13840 0.00186 3.14107 -0.00021 0.00045 -3.14083 3.14147 -0.00044 0.00121 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.004976 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.488597e-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 4 5 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 7 8 10 15 19 6 7 10 25 8 9 26 27 12 11 14 15 13 16 13 28 29 17 30 31 32 18 33 18 34 35 20 21 22 36 23 37 24 38 24 39 1.8249 1.9001 1.8263 1.2465 1.4491 1.4067 1.5216 1.5638 1.5531 1.1088 1.3999 1.4332 1.1019 1.1019 1.4252 1.4526 1.4358 1.5377 1.435 1.4326 1.3956 1.0942 1.0964 1.3972 1.0962 1.1145 1.1123 1.3968 1.0966 1.4304 1.0956 1.0951 1.4168 1.4169 1.4151 1.0938 1.4075 1.0936 1.4049 1.0938 1.4115 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 15 6 6 6 7 7 10 5 5 8 2 2 2 5 5 26 2 2 6 6 6 11 3 3 5 9 9 13 8 8 13 11 11 12 9 9 17 4 4 4 10 10 31 11 11 18 14 14 18 16 16 17 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 8 19 7 10 25 10 25 25 8 9 9 5 26 27 26 27 27 6 12 12 11 14 14 5 15 15 13 16 16 13 28 28 12 29 29 17 30 30 10 31 32 31 32 32 18 33 33 18 34 34 17 35 35 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 89.4462 117.6098 107.202 112.4362 111.9883 109.3623 107.8491 107.8899 114.5637 125.2613 120.0695 107.2141 107.8934 107.4923 113.6835 110.4197 109.8876 114.1669 123.7502 122.0789 118.4015 123.1724 118.4259 123.4295 123.3022 113.2626 119.4139 119.2184 121.3668 118.6953 120.471 120.8331 121.3384 118.7844 119.8771 120.9771 119.5978 119.4251 109.4987 111.2188 111.3407 107.5761 109.6161 107.4949 120.9939 118.7101 120.2957 120.4869 120.0142 119.4989 119.8966 120.3853 119.7179 124.8026 114.8112 120.3862 119.5407 121.6902 118.769 120.0475 118.7748 121.1774 119.3772 120.2058 120.417 119.0765 120.4211 120.5023 119.2624 119.1657 121.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 8 7 7 19 19 19 15 15 7 7 10 10 25 25 6 6 6 10 10 10 25 25 25 6 6 7 7 25 25 5 5 9 9 5 5 8 8 2 2 6 6 6 6 14 14 6 6 11 11 3 3 3 5 5 5 9 9 16 16 9 9 13 13 8 8 28 28 9 9 30 30 11 11 33 33 14 14 34 34 4 4 21 21 4 4 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 8 8 15 15 15 19 19 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 26 27 6 12 10 31 32 20 21 8 9 8 9 8 9 2 26 27 2 26 27 2 26 27 3 15 3 15 3 15 2 12 2 12 11 14 11 14 13 28 13 28 13 16 13 16 17 30 17 30 4 31 32 4 31 32 12 29 12 29 18 33 18 33 11 29 11 29 18 34 18 34 17 35 17 35 16 35 16 35 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 23.0376 145.8524 -95.6874 -12.2819 168.432 -176.1787 -57.4202 62.4419 -1.104 178.963 20.6957 -163.0578 -99.5243 76.7222 138.7977 -44.9558 -28.0797 -147.2319 88.7355 94.0794 -25.0728 -149.1053 -148.8409 92.0069 -32.0256 29.9214 -150.917 -89.0417 90.12 153.9044 -26.9339 -2.957 176.3424 -179.4159 -0.1164 -176.3851 3.4364 -0.33 179.4915 179.5566 -0.7437 0.3253 -179.975 0.5653 -179.7517 -179.2648 0.4181 179.9141 -0.1677 -0.2645 179.6538 14.5348 -106.457 136.9491 -164.6281 74.3801 -42.2138 -0.3681 179.7654 179.956 0.0894 -0.2868 179.9056 179.3898 -0.4179 -0.0754 179.7897 -179.7739 0.0912 -0.0302 179.9066 -179.9486 -0.0118 -0.0099 -179.8568 179.7947 -0.0522 0.1726 -179.9796 -179.7646 0.0833 -179.9764 -0.0595 -0.047 179.8699 179.9458 -0.2058 0.0096 179.858 0.0483 179.992 -179.871 0.0726 0.0258 179.9497 -179.8188 0.105 179.9687 -0.0129 0.0251 -179.9564 179.9941 -0.0244 0.0703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.73079999999976 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.466239 0.000000 8.391786 4.051846 0.000000 5.846664 5.883531 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0.79484 0.17922 0.03784 0.25193 1.17434 0.81402 0.74415 0.66392 0.82298 0.96305 0.83545 0.10159 0.18938 0.12117 1.17436 0.81395 0.75349 0.54945 0.92968 0.92072 0.77662 0.20252 0.08516 0.24077 1.17438 0.81407 0.75446 0.52696 0.90841 0.94147 0.77138 0.07670 0.07617 0.22301 1.17436 0.81413 0.75274 0.52602 0.89945 0.94749 0.78108 0.00190 0.13695 0.21250 1.17441 0.81404 0.77930 0.26725 0.77810 0.81799 0.96151 -0.06260 0.19189 -0.09068 1.17427 0.81416 0.74768 0.50256 0.92647 0.81577 0.91890 0.03837 0.27775 0.11721 1.17433 0.81409 0.75228 0.54313 0.91802 0.78272 0.93620 0.04076 0.22753 0.17621 1.17435 0.81405 0.75052 0.52268 0.91233 0.77891 0.93761 0.00317 0.21800 0.09001 1.17437 0.81408 0.75477 0.49888 0.93242 0.77307 0.92174 0.05090 0.22350 0.03420 1.17434 0.81402 0.75162 0.60785 0.79511 0.85526 0.95757 -0.05111 0.24828 0.01744 0.50793 0.24016 0.50948 0.20606 0.51117 0.20804 0.51635 0.23359 0.51796 0.23574 0.52467 0.25918 0.50984 0.25460 0.51210 0.24529 0.51912 0.23566 0.51893 0.24987 0.51883 0.24795 0.52032 0.22416 0.51117 0.21732 0.51378 0.23383 0.51319 0.22972 1.4412 -0.2749 -3.5078 3.8023 -161.9608 -148.2603 -151.5461 -7.3969 3.4146 -3.1302 -8.0384 5.6621 2.3763 -7.3969 3.4146 -3.1302 356.5807 -99.3557 18.0332 54.1381 -39.6614 64.8551 -12.8751 -15.8021 0.0589 0.1433 -16440.3499 -2658.7421 -615.7998 -212.2553 -6.1687 -243.6832 -19.5879 -80.7157 -40.4969 -3120.6424 -2614.1211 -597.4504 -19.8769 -2.4875 -1.9424 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 0 339.73079999999976 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.396661 0.000000 8.743996 3.712532 0.000000 6.030208 5.633738 2.741811 0.000000 9.442663 2.795518 2.469618 3.821333 0.000000 10.747878 2.718161 2.911973 4.983545 1.521597 0.000000 9.895964 1.900141 3.288748 4.436335 1.563839 2.483607 0.000000 11.709267 1.826274 3.456802 5.796800 2.458866 1.399918 2.622734 0.000000 11.163109 4.081674 3.601579 5.608935 2.624375 1.433221 3.853630 2.454485 0.000000 8.340212 3.577024 1.246502 2.439661 1.553114 2.555638 2.543278 3.399534 3.363419 0.000000 12.510176 4.649104 4.596259 6.880055 3.919255 2.478854 4.922828 2.826366 1.452613 4.624004 0.000000 12.981249 2.873813 4.475679 7.019242 3.806556 2.471919 4.023059 1.425247 2.875150 4.641558 2.467783 0.000000 13.332359 4.146601 4.942059 7.473227 4.352392 2.839095 4.961747 2.426769 2.493305 5.122286 1.434954 1.395616 0.000000 10.478808 5.233540 3.985621 5.407938 3.098391 2.523396 4.563625 3.788388 1.435794 3.566975 2.481376 4.310035 3.792550 0.000000 6.899486 4.814266 2.454218 1.449077 2.581322 3.867871 3.370135 4.831813 4.516741 1.537723 5.888339 6.121329 6.547450 4.303357 0.000000 13.121416 6.080833 5.641448 7.763862 5.110666 3.786147 6.251269 4.258949 2.488812 5.691075 1.432624 3.779054 2.500321 2.835447 6.811809 0.000000 11.212731 6.506199 5.139065 6.490739 4.495011 3.792986 5.948858 4.919358 2.465500 4.858030 2.847516 5.141060 4.282375 1.397193 5.495546 2.447191 0.000000 12.538782 6.871770 5.873488 7.604431 5.345594 4.294365 6.681451 5.114131 2.861867 5.793236 2.462617 4.930305 3.777854 2.454768 6.656098 1.396826 1.430355 0.000000 4.627801 6.918537 4.137354 1.406703 5.006247 6.249461 5.567959 7.134522 6.796382 3.754342 8.113319 8.382498 8.797812 6.399184 2.442957 8.907158 7.380987 8.595633 0.000000 4.114477 7.526688 5.083311 2.502205 5.364855 6.696367 5.930623 7.707682 7.174950 4.409001 8.571780 9.006955 9.370726 6.597624 2.889515 9.301708 7.528579 8.854409 1.416769 0.000000 4.108771 7.844356 4.894411 2.378897 6.191851 7.350430 6.684817 8.131488 7.890324 4.808803 9.124878 9.316680 9.748098 7.537343 3.708005 9.894217 8.452608 9.603056 1.416889 2.458781 0.000000 2.794753 8.897834 6.435284 3.768987 6.769666 8.103462 7.285948 9.121956 8.538486 5.816840 9.932087 10.421457 10.767362 7.875997 4.303430 10.599652 8.712854 10.066268 2.446810 1.415140 2.831205 0.000000 2.798776 9.162299 6.282099 3.685163 7.437099 8.646333 7.906777 9.476896 9.142596 6.120627 10.407651 10.684193 11.091400 8.673802 4.887022 11.117979 9.518367 10.726013 2.446551 2.838272 1.407463 2.458128 0.000000 1.824934 9.613751 6.924090 4.205872 7.665957 8.958009 8.149777 9.899223 9.411106 6.524621 10.752967 11.164792 11.535205 8.805180 5.105599 11.421135 9.618081 10.919523 2.802867 2.434540 2.429814 1.404909 1.411451 0.000000 9.156914 3.710561 3.290289 4.011120 1.108825 2.192755 2.176713 3.315424 2.892118 2.167878 4.289608 4.582753 4.949050 2.931614 2.589683 5.307466 4.277047 5.310146 4.978714 5.043297 6.292615 6.398986 7.418990 7.445633 0.000000 9.195359 2.472103 3.327671 3.939646 2.245909 3.410549 1.101892 3.540778 4.757022 2.616118 5.876838 4.929273 5.917181 5.342884 3.108139 7.191899 6.739808 7.560919 4.979723 5.395652 6.013040 6.695524 7.197415 7.474785 2.777057 0.000000 10.361033 2.466448 4.318458 5.243321 2.205035 2.977355 1.101892 3.117734 4.222809 3.446391 5.257164 4.411428 5.307306 4.868826 4.054592 6.539096 6.209127 6.943145 6.244231 6.391325 7.444230 7.694664 8.584210 8.675983 2.359639 1.803993 0.000000 13.757346 3.049562 5.193410 7.760671 4.650796 3.457111 4.571890 2.193221 3.969229 5.447300 3.463040 1.094189 2.170335 5.404219 6.940187 4.668206 6.210033 5.905550 9.142093 9.825551 10.013675 11.238146 11.396721 11.936136 5.482038 5.395090 4.927796 0.000000 14.355093 5.033715 5.907928 8.493462 5.448109 3.935435 6.006957 3.426385 3.481179 6.177739 2.185443 2.161981 1.096361 4.664064 7.612804 2.721248 4.911261 4.113141 9.824216 10.425816 10.731639 11.816760 12.081393 12.559812 6.033225 6.956263 6.321365 2.502597 0.000000 9.486513 5.308290 3.757354 4.650043 2.760327 2.772401 4.269650 4.162757 2.194978 3.084235 3.478170 4.967633 4.682357 1.096207 3.480453 3.931550 2.158411 3.444977 5.519482 5.589787 6.729399 6.848214 7.802073 7.835646 2.326188 4.905036 4.561214 6.045271 5.630002 0.000000 6.841023 5.511599 3.064004 2.123898 2.921789 4.040042 4.014805 5.219498 4.360935 2.154463 5.763594 6.429111 6.639063 3.801973 1.114492 6.497755 4.849197 6.127823 2.740510 2.827878 4.058293 4.177724 5.088635 5.117350 2.592129 3.965351 4.543786 7.351580 7.686743 2.838646 0.000000 6.902685 4.740261 3.242707 2.123696 2.700453 4.182355 3.054092 5.048472 5.011682 2.179487 6.414471 6.429236 6.990349 4.876052 1.112281 7.420231 6.132891 7.309730 2.776893 2.883849 4.092296 4.239441 5.134900 5.174953 2.530089 2.621074 3.540148 7.188639 8.080560 4.009745 1.795710 0.000000 14.162797 6.704042 6.501204 8.749754 6.065670 4.658672 7.099952 4.886540 3.477350 6.653939 2.182747 4.110361 2.719136 3.932059 7.840293 1.096622 3.445840 2.167756 9.923055 10.365452 10.865575 11.666648 12.107739 12.457724 6.327251 8.059326 7.375986 4.815657 2.478549 5.028170 7.566851 8.452379 0.000000 10.881396 7.397355 5.730327 6.675849 5.146181 4.683845 6.642493 5.900601 3.457798 5.372756 3.943101 6.213371 5.377969 2.164265 5.737330 3.434132 1.095638 2.188537 7.387343 7.395516 8.447593 8.465391 9.394798 9.386680 4.761710 7.353648 6.870718 7.289545 5.988327 2.483805 4.919950 6.380790 4.344663 0.000000 13.181166 7.955132 6.858284 8.493444 6.416537 5.389513 7.768748 6.182998 3.956938 6.808455 3.456738 5.903933 4.665196 3.440684 7.594976 2.167485 2.190512 1.095149 9.416049 9.635888 10.385265 10.784881 11.454913 11.621926 6.329259 8.641736 8.008681 6.828723 4.815862 4.339551 6.989940 8.276048 2.503973 2.512756 0.000000 4.960129 7.122235 5.012512 2.803246 4.801992 6.154027 5.398303 7.232113 6.608616 4.121323 8.042123 8.548071 8.883780 5.985533 2.604818 8.767276 6.937832 8.298419 2.198141 1.093809 3.459624 2.165405 3.931899 3.418562 4.299237 4.985355 5.716834 9.402283 9.953046 4.929372 2.345367 2.399394 9.850664 6.800295 9.091643 0.000000 4.982796 7.656505 4.610068 2.553523 6.277073 7.309215 6.737414 7.961153 7.874538 4.797695 9.007003 9.065266 9.524865 7.660890 3.999787 9.802465 8.578287 9.618022 2.166859 3.439593 1.093591 3.924547 2.184157 3.431996 6.559672 6.067126 7.607117 9.695382 10.461686 6.971431 4.491210 4.512363 10.715438 8.668036 10.410165 4.353532 0.000000 2.923619 9.508544 7.248096 4.673701 7.288938 8.636559 7.793563 9.708326 9.025277 6.508058 10.442467 11.022252 11.334959 8.274846 4.972211 11.063537 9.059423 10.454795 3.440870 2.180905 3.924929 1.093752 3.446964 2.173940 6.773162 7.250741 8.068104 11.866612 12.392342 7.206344 4.711326 4.775865 12.147548 8.729496 11.137389 2.491880 5.018299 0.000000 2.929210 9.943735 7.007055 4.554470 8.360919 9.522545 8.799602 10.292695 10.017421 6.983919 11.231916 11.459113 11.875093 9.582322 5.849088 11.929349 10.394109 11.556668 3.440805 3.931825 2.176141 3.446365 1.093578 2.180600 8.414585 8.057216 9.524476 12.131902 12.836102 8.754507 6.092885 6.136702 12.888343 10.273697 12.263170 5.025395 2.527351 4.346152 0.000000 0.4237856 0.0753646 0.0674061 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= 264 264 265 265 265 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83983 LenC2= 13172 LenP2D= 40722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 265 265 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1777.89223301548 -1777.92175992530 -0.029526909813 -1778.17856427175 -0.256804346453 -1778.16821745486 0.010346816885 -1778.28055196079 -0.112334505921 -1778.28419193404 -0.003639973260 -1778.28495200441 -0.000760070366 -1778.28506804586 -0.000116041451 -1778.28508022349 -0.000012177627 -1778.28531058855 -0.000230365055 -1778.28532272706 -0.000012138517 -1778.28531758155 0.000005145513 -1778.28532376178 -0.000006180229 -1778.28532394690 -0.000000185125 -1778.28532395077 -0.000000003861 -1778.28532395095 -0.000000000189 -1778.28532395097 -0.000000000013 -1778.28532395094 0.000000000023 -1778.28532395 18 1.772716733369e+03 -8.373186551447e+03 2.726308066387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. 5.67006004e-01 -1.08172407e-01 -1.38007299e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046852982 -0.007770818 -0.006179950 0.015713975 0.045127104 0.008618351 0.011654773 -0.008451281 0.074928000 0.009687310 0.001448945 -0.000794067 0.001769888 -0.017111070 -0.008989848 -0.001241052 -0.014537687 -0.002864279 -0.016509205 0.009149448 -0.009155462 0.001183750 -0.007312544 -0.000409849 -0.011832278 0.007933200 -0.003404057 -0.008238216 0.006954745 -0.081830043 0.015207615 -0.007855748 0.004702671 0.003949372 0.010827133 0.002499395 0.003025987 -0.013598033 0.000529856 -0.002994991 0.015462105 0.000058237 -0.008441692 0.000401036 0.016451120 0.010627814 0.013609256 0.004493117 0.001889810 -0.016721965 -0.000600137 -0.009421310 -0.015207541 -0.004044443 -0.001862902 -0.000044396 0.014690217 0.002250704 0.000238150 -0.002672266 0.001880379 0.000319066 -0.001467181 -0.000938026 -0.000260126 -0.007056830 -0.006122445 -0.000972566 0.005847020 0.023483683 0.003890424 0.004132186 -0.004417765 0.001978733 0.007012152 0.001573810 -0.001605439 0.000070140 0.000951517 -0.000954033 0.001214257 0.002693608 0.001857164 0.000825898 0.003745158 -0.001039551 0.001116457 -0.005677029 0.000491095 -0.002071081 0.004039625 -0.001185315 -0.005388772 0.004006448 0.001968058 -0.005812488 0.004178972 -0.001271964 0.001289056 -0.003386784 -0.002285229 -0.001342541 0.001830080 -0.003922591 0.000383284 0.003997822 0.000735342 -0.005104471 0.001751018 0.000276349 0.001042337 -0.001569237 -0.000281547 -0.001705251 -0.001587205 -0.000277909 0.000989267 0.081830043 0.013765601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1778.30743962415 -1778.30746017608 -0.000020551923 -1778.30745986248 0.000000313592 -1778.30746036928 -0.000000506800 -1778.30746038675 -0.000000017470 -1778.30746039883 -0.000000012079 -1778.30746039923 -0.000000000395 -1778.30746039923 -0.000000000006 -1778.30746039932 -0.000000000083 -1778.30746040 9 1.771358197307e+03 -8.299879454894e+03 2.690473188063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704172 -88.098026 -18.811845 -18.778035 -10.011927 -9.986804 -9.983635 -9.969549 -9.954938 -9.949858 -9.945299 -9.931432 -9.929725 -9.929182 -9.929130 -9.927488 -9.924019 -9.922774 -9.919091 -9.917518 -9.916486 -9.916095 -9.914143 -9.912872 -9.183182 -7.699161 -7.008971 -6.995140 -6.994922 -5.722333 -5.717880 -5.708064 -0.997102 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105.842108 495.300351 561.915496 1.771358197306D+03 PT9116.700S 2018-04-12T14:28:43.000+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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.017439 0.270571 -0.079285 -0.233038 -0.302560 0.524275 -0.776536 -0.496251 0.216767 0.138746 0.417821 -0.282989 -0.485749 -0.378385 -0.430038 -0.446723 -0.267003 -0.246622 0.368787 -0.333146 -0.365260 -0.201623 -0.177924 -0.170388 0.251911 0.284459 0.280793 0.250063 0.246295 0.216150 0.235562 0.242603 0.245223 0.231201 0.233219 0.255521 0.271515 0.252384 0.257094 0.00000 -9.98680 -9.98363 -9.96955 -9.95494 -9.94986 -9.94530 -9.93143 -9.92973 -9.92918 -9.92913 -9.92749 -9.92402 -9.92277 -9.91909 -9.91752 -9.91649 -9.91609 -9.91414 -9.91287 -9.18318 -7.69916 -7.00897 -6.99514 -6.99492 -5.72233 -5.71788 -5.70806 -0.99710 -0.97302 -0.81906 -0.81437 -0.78401 -0.76730 -0.74888 -0.71996 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1.17438 0.81398 0.75273 0.57987 0.90955 0.91422 0.78628 0.17542 0.14809 0.22255 1.17435 0.81399 0.74993 0.55143 0.90483 0.91610 0.79849 0.19297 0.05374 0.24456 1.17434 0.81408 0.74169 0.65527 0.81718 0.96053 0.83654 0.08997 0.18269 0.13406 1.17438 0.81398 0.75249 0.56647 0.91328 0.91061 0.78672 0.20182 0.08436 0.23855 1.17441 0.81410 0.75464 0.53366 0.89375 0.92753 0.78154 0.06659 0.08676 0.22038 1.17440 0.81415 0.75317 0.53575 0.88661 0.93587 0.78587 0.02961 0.13404 0.19593 1.17446 0.81407 0.77750 0.29152 0.77003 0.81660 0.94714 -0.06757 0.19261 -0.07813 1.17432 0.81418 0.74809 0.51890 0.92041 0.80855 0.90920 0.04367 0.27264 0.10695 1.17435 0.81411 0.75159 0.55192 0.90580 0.78565 0.93397 0.03134 0.23472 0.17480 1.17438 0.81407 0.75171 0.53630 0.90219 0.77717 0.93500 -0.01390 0.22488 0.10537 1.17439 0.81411 0.75546 0.51370 0.92653 0.77078 0.91574 0.06259 0.21809 0.03206 1.17448 0.81403 0.74790 0.64563 0.75499 0.84396 0.94131 -0.03685 0.24258 -0.01034 0.51221 0.24771 0.50968 0.22781 0.51026 0.19893 0.51421 0.24036 0.51496 0.24297 0.51935 0.26471 0.50550 0.26176 0.50973 0.25316 0.51576 0.24245 0.51603 0.25660 0.51575 0.25373 0.51628 0.23421 0.50951 0.22334 0.51158 0.23485 0.51106 0.23009 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.061876 0.230480 -0.120603 -0.237873 -0.373948 0.536931 -0.723543 -0.412324 0.215138 0.176876 0.423124 -0.300894 -0.477083 -0.400392 -0.406348 -0.442656 -0.253368 -0.245403 0.361774 -0.316898 -0.358252 -0.207177 -0.183459 -0.117677 0.240074 0.262508 0.290812 0.245439 0.242066 0.215935 0.232741 0.237114 0.241798 0.227372 0.230518 0.249506 0.267149 0.253567 0.258851 0.00000 7.38073731e-01 -2.77704493e-01 -1.52906977e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8760 -0.7059 -3.8865 4.3729 -163.2812 -149.2139 -151.7113 -6.9719 2.8171 -1.5527 -8.5457 5.5215 3.0242 -6.9719 2.8171 -1.5527 414.0986 -111.4097 3.6222 70.4040 -40.0297 78.1748 -2.4359 -18.2096 -11.3326 -5.1304 -17637.6140 -2638.0472 -723.5928 6.0843 -10.6044 16.7480 -123.1415 -58.6868 -158.2768 -3223.8699 -2740.0255 -596.3054 -0.9879 -6.5043 88.0167 0 -1778.3074604 5.537E-9 1.066E-5 -6.3535123,4.1051265,2.2483858,-5.1834186,2.0944424,-1.1543672 C01 [X(C20H15Cl1O2S1)] 0.7380737 -0.2777045 -1.5290698 @ -0.000015389 -0.000007109 -0.000001896 0.000010229 -0.000020371 0.000018745 -0.000007894 0.000008111 -0.000034603 0.000000782 0.000010199 -0.000009415 0.000001974 0.000034253 0.000005292 0.000010956 0.000001913 -0.000007945 -0.000006451 -0.000033694 -0.000026778 -0.000026604 0.000029830 -0.000015077 0.000006808 -0.000010665 0.000000952 0.000011325 -0.000010873 0.000047069 -0.000015087 0.000003643 -0.000005215 0.000010548 -0.000007906 -0.000000120 0.000004550 0.000017679 0.000006605 -0.000000619 -0.000000601 0.000003150 -0.000015270 -0.000005990 -0.000002790 0.000003230 -0.000000692 0.000003444 0.000000124 0.000001165 0.000003940 0.000003256 0.000002149 0.000007290 -0.000002615 -0.000001678 -0.000003136 0.000003125 -0.000001856 0.000000195 0.000004245 0.000000367 0.000005209 -0.000004352 -0.000006476 -0.000006477 -0.000011310 -0.000003770 -0.000001939 0.000027131 0.000001855 0.000010553 -0.000002703 -0.000001531 0.000001286 -0.000000704 0.000003172 -0.000009731 0.000001637 -0.000001311 -0.000003717 -0.000002350 0.000006527 -0.000004221 -0.000000228 0.000002424 -0.000001892 0.000000396 0.000000873 0.000002737 0.000005191 -0.000004791 -0.000000440 -0.000001889 -0.000002337 0.000001084 0.000000818 0.000004374 0.000003426 0.000002570 -0.000001693 0.000007136 0.000001413 0.000001264 0.000006267 0.000002477 -0.000003143 0.000002247 0.000001871 0.000002149 -0.000002525 -0.000001523 -0.000005967 0.000002985 0.000000332 0.000000505 -0.000001697 339.73079999999976 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000290263 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H15ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.73079999999976 0 1 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3403.inp" -scrdir="/scratch/" chk=000290263-Freq.chk nprocshared=4 mem=3GB #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 000290263 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000123 0.000038 0.109064 0.027661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.892744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.7406400969 286 660 286 92 92 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 0 339.73079999999976 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.396662 0.000000 8.743996 3.712531 0.000000 6.030209 5.633738 2.741811 0.000000 9.442663 2.795518 2.469618 3.821333 0.000000 10.747878 2.718160 2.911972 4.983545 1.521597 0.000000 9.895964 1.900141 3.288747 4.436335 1.563839 2.483607 0.000000 11.709267 1.826274 3.456802 5.796800 2.458866 1.399918 2.622734 0.000000 11.163109 4.081674 3.601578 5.608935 2.624375 1.433221 3.853629 2.454485 0.000000 8.340212 3.577023 1.246501 2.439661 1.553115 2.555638 2.543278 3.399533 3.363418 0.000000 12.510176 4.649103 4.596259 6.880055 3.919255 2.478854 4.922827 2.826365 1.452613 4.624003 0.000000 12.981249 2.873813 4.475679 7.019242 3.806556 2.471919 4.023059 1.425248 2.875150 4.641558 2.467783 0.000000 13.332359 4.146600 4.942058 7.473226 4.352391 2.839095 4.961746 2.426769 2.493305 5.122285 1.434954 1.395615 0.000000 10.478808 5.233539 3.985620 5.407938 3.098391 2.523396 4.563625 3.788388 1.435794 3.566975 2.481375 4.310034 3.792549 0.000000 6.899485 4.814267 2.454218 1.449076 2.581323 3.867871 3.370136 4.831814 4.516742 1.537723 5.888339 6.121330 6.547450 4.303358 0.000000 13.121416 6.080833 5.641448 7.763862 5.110666 3.786147 6.251269 4.258949 2.488812 5.691075 1.432625 3.779054 2.500321 2.835447 6.811810 0.000000 11.212731 6.506199 5.139065 6.490739 4.495011 3.792987 5.948859 4.919359 2.465501 4.858030 2.847516 5.141060 4.282375 1.397193 5.495546 2.447191 0.000000 12.538782 6.871770 5.873488 7.604431 5.345595 4.294366 6.681452 5.114131 2.861868 5.793236 2.462618 4.930305 3.777855 2.454768 6.656099 1.396826 1.430355 0.000000 4.627800 6.918538 4.137355 1.406703 5.006248 6.249461 5.567959 7.134523 6.796383 3.754343 8.113319 8.382499 8.797813 6.399185 2.442956 8.907158 7.380988 8.595634 0.000000 4.114477 7.526688 5.083311 2.502205 5.364856 6.696366 5.930622 7.707682 7.174950 4.409001 8.571780 9.006955 9.370725 6.597624 2.889514 9.301708 7.528579 8.854409 1.416769 0.000000 4.108771 7.844356 4.894411 2.378897 6.191851 7.350430 6.684817 8.131488 7.890324 4.808803 9.124878 9.316680 9.748097 7.537343 3.708004 9.894216 8.452608 9.603056 1.416889 2.458781 0.000000 2.794752 8.897834 6.435284 3.768987 6.769667 8.103463 7.285949 9.121956 8.538486 5.816841 9.932087 10.421457 10.767361 7.875998 4.303429 10.599652 8.712854 10.066268 2.446810 1.415140 2.831205 0.000000 2.798777 9.162299 6.282099 3.685163 7.437099 8.646333 7.906777 9.476896 9.142596 6.120627 10.407651 10.684193 11.091400 8.673802 4.887021 11.117978 9.518366 10.726012 2.446550 2.838272 1.407463 2.458128 0.000000 1.824934 9.613752 6.924091 4.205873 7.665957 8.958009 8.149777 9.899224 9.411106 6.524622 10.752967 11.164792 11.535205 8.805181 5.105599 11.421135 9.618081 10.919524 2.802867 2.434540 2.429814 1.404909 1.411451 0.000000 9.156914 3.710561 3.290288 4.011120 1.108825 2.192754 2.176713 3.315424 2.892117 2.167878 4.289608 4.582753 4.949050 2.931614 2.589684 5.307466 4.277047 5.310146 4.978714 5.043297 6.292615 6.398986 7.418990 7.445633 0.000000 9.195359 2.472103 3.327670 3.939646 2.245909 3.410548 1.101892 3.540778 4.757021 2.616118 5.876838 4.929273 5.917180 5.342884 3.108139 7.191899 6.739808 7.560919 4.979723 5.395652 6.013039 6.695524 7.197415 7.474786 2.777057 0.000000 10.361033 2.466448 4.318457 5.243320 2.205034 2.977354 1.101891 3.117734 4.222808 3.446390 5.257163 4.411428 5.307305 4.868825 4.054593 6.539096 6.209128 6.943145 6.244231 6.391324 7.444229 7.694664 8.584209 8.675983 2.359639 1.803993 0.000000 13.757346 3.049561 5.193409 7.760671 4.650796 3.457111 4.571890 2.193221 3.969229 5.447300 3.463040 1.094189 2.170335 5.404219 6.940188 4.668206 6.210034 5.905551 9.142093 9.825551 10.013675 11.238146 11.396720 11.936137 5.482037 5.395089 4.927796 0.000000 14.355092 5.033714 5.907928 8.493462 5.448108 3.935435 6.006956 3.426385 3.481178 6.177738 2.185443 2.161981 1.096361 4.664063 7.612805 2.721247 4.911261 4.113141 9.824217 10.425815 10.731639 11.816760 12.081393 12.559812 6.033225 6.956263 6.321365 2.502598 0.000000 9.486514 5.308289 3.757354 4.650043 2.760327 2.772401 4.269650 4.162757 2.194978 3.084234 3.478170 4.967633 4.682357 1.096208 3.480453 3.931550 2.158411 3.444978 5.519482 5.589787 6.729399 6.848215 7.802073 7.835647 2.326187 4.905035 4.561213 6.045270 5.630001 0.000000 6.841023 5.511599 3.064004 2.123898 2.921789 4.040042 4.014805 5.219498 4.360934 2.154464 5.763594 6.429111 6.639062 3.801973 1.114493 6.497755 4.849197 6.127823 2.740511 2.827878 4.058293 4.177725 5.088635 5.117350 2.592129 3.965351 4.543785 7.351580 7.686742 2.838646 0.000000 6.902685 4.740261 3.242707 2.123696 2.700454 4.182356 3.054092 5.048473 5.011682 2.179488 6.414471 6.429236 6.990349 4.876053 1.112281 7.420231 6.132892 7.309730 2.776893 2.883849 4.092296 4.239441 5.134900 5.174954 2.530090 2.621074 3.540147 7.188639 8.080560 4.009746 1.795711 0.000000 14.162797 6.704041 6.501203 8.749754 6.065669 4.658672 7.099951 4.886540 3.477350 6.653938 2.182747 4.110361 2.719136 3.932059 7.840293 1.096621 3.445840 2.167756 9.923056 10.365451 10.865574 11.666648 12.107739 12.457723 6.327250 8.059325 7.375986 4.815657 2.478548 5.028169 7.566850 8.452379 0.000000 10.881396 7.397355 5.730327 6.675849 5.146181 4.683846 6.642493 5.900601 3.457799 5.372756 3.943101 6.213372 5.377970 2.164266 5.737330 3.434132 1.095639 2.188537 7.387343 7.395516 8.447593 8.465391 9.394798 9.386680 4.761710 7.353648 6.870719 7.289546 5.988327 2.483806 4.919950 6.380790 4.344664 0.000000 13.181166 7.955132 6.858285 8.493444 6.416538 5.389514 7.768748 6.182998 3.956939 6.808455 3.456739 5.903933 4.665197 3.440684 7.594976 2.167485 2.190512 1.095149 9.416050 9.635888 10.385265 10.784882 11.454913 11.621927 6.329259 8.641736 8.008681 6.828724 4.815861 4.339551 6.989940 8.276049 2.503973 2.512756 0.000000 4.960129 7.122236 5.012512 2.803246 4.801993 6.154028 5.398304 7.232113 6.608616 4.121324 8.042123 8.548072 8.883779 5.985534 2.604818 8.767276 6.937832 8.298419 2.198141 1.093809 3.459623 2.165405 3.931899 3.418562 4.299237 4.985356 5.716834 9.402283 9.953046 4.929372 2.345367 2.399394 9.850664 6.800295 9.091643 0.000000 4.982796 7.656506 4.610069 2.553524 6.277074 7.309215 6.737414 7.961153 7.874538 4.797696 9.007003 9.065267 9.524865 7.660891 3.999786 9.802466 8.578288 9.618023 2.166859 3.439594 1.093591 3.924548 2.184156 3.431996 6.559673 6.067126 7.607117 9.695382 10.461686 6.971432 4.491211 4.512363 10.715438 8.668037 10.410166 4.353532 0.000000 2.923619 9.508544 7.248096 4.673701 7.288938 8.636559 7.793563 9.708326 9.025277 6.508059 10.442467 11.022253 11.334959 8.274846 4.972211 11.063537 9.059423 10.454795 3.440870 2.180905 3.924929 1.093752 3.446965 2.173940 6.773162 7.250741 8.068103 11.866612 12.392341 7.206344 4.711326 4.775864 12.147547 8.729496 11.137389 2.491880 5.018299 0.000000 2.929210 9.943735 7.007055 4.554470 8.360919 9.522544 8.799602 10.292695 10.017420 6.983919 11.231915 11.459113 11.875092 9.582322 5.849086 11.929349 10.394109 11.556668 3.440804 3.931825 2.176141 3.446365 1.093578 2.180600 8.414585 8.057216 9.524476 12.131901 12.836102 8.754507 6.092885 6.136701 12.888342 10.273697 12.263170 5.025394 2.527351 4.346152 0.000000 C20H15ClO2S 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 0 339.73079999999976 AuxInfo=1/0/N:18,17,16,14,13,22,23,20,21,12,15,7,11,24,19,9,5,10,8,6,1,3,4,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:39ClSO1OCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s6;s3s5;s9;s8;s11s12;s9;s4s10;s11;s14;s16s17;s4;s19;s19;s20;s21;s1s22s23;s5;s7;s7;s12;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4237856 0.0753646 0.0674061 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= 16653 NPrTT= 83983 LenC2= 13172 LenP2D= 40722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 262 263 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1777.93647437118 -1777.92660796142 0.009866409753 -1778.19192103130 -0.265313069882 -1778.13492045405 0.057000577251 -1778.29983504849 -0.164914594436 -1778.30607441173 -0.006239363240 -1778.30721838549 -0.001143973764 -1778.30739369549 -0.000175309996 -1778.30741334284 -0.000019647350 -1778.30748166501 -0.000068322170 -1778.30749395017 -0.000012285163 -1778.30748726900 0.000006681173 -1778.30749536037 -0.000008091374 -1778.30749562748 -0.000000267109 -1778.30749563388 -0.000000006392 -1778.30749563422 -0.000000000348 -1778.30749563419 0.000000000034 -1778.30749563419 0.000000000004 -1778.30749563 18 1.771358069345e+03 -8.299879260293e+03 2.690473055218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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= 402652504 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= 1.78D-14 1.00D-09 XBig12= 7.12D+02 1.51D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.70D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.14D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D-03 3.75D-03. 99 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.32D-07 4.33D-05. 22 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.82D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.31D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.472 1.079 261.331 -29.979 -11.537 164.108 559.382 28.832 552.148 -91.394 -50.559 344.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5557.400S 2018-04-12T14:52:22.000+02:00 -100.70417 -88.09802 -18.81185 -18.77803 -10.01193 -9.98681 -9.98364 -9.96955 -9.95494 -9.94986 -9.94531 -9.93144 -9.92974 -9.92919 -9.92913 -9.92749 -9.92402 -9.92278 -9.91909 -9.91752 -9.91648 -9.91609 -9.91414 -9.91287 -9.18318 -7.69916 -7.00897 -6.99514 -6.99492 -5.72233 -5.71788 -5.70806 -0.99710 -0.97302 -0.81906 -0.81437 -0.78401 -0.76730 -0.74888 -0.71996 -0.70952 -0.70134 -0.69160 -0.66776 -0.65733 -0.64858 -0.58853 -0.57742 -0.57330 -0.55452 -0.54659 -0.53772 -0.50709 -0.50078 -0.47625 -0.46471 -0.46285 -0.45197 -0.44432 -0.43563 -0.43291 -0.42068 -0.41205 -0.40820 -0.39909 -0.39523 -0.38891 -0.37974 -0.37431 -0.36724 -0.36253 -0.35769 -0.35094 -0.34848 -0.34085 -0.33932 -0.33494 -0.31814 -0.31662 -0.30809 -0.30281 -0.30083 -0.29507 -0.27072 -0.26931 -0.26550 -0.24790 -0.24639 -0.22129 -0.21293 -0.20602 -0.18378 -0.08710 -0.08000 -0.05829 -0.04810 -0.04392 -0.02601 -0.01701 -0.01598 0.02698 0.02999 0.03996 0.04872 0.08209 0.08381 0.08575 0.09903 0.10633 0.10889 0.11613 0.11812 0.12471 0.12724 0.13029 0.13827 0.13966 0.14348 0.15128 0.15446 0.16604 0.17569 0.18486 0.18769 0.19263 0.19912 0.20549 0.21158 0.21303 0.22727 0.22863 0.23396 0.24225 0.24486 0.24809 0.25528 0.26794 0.27039 0.27770 0.28274 0.28642 0.29062 0.29506 0.30612 0.31199 0.31885 0.32085 0.32760 0.33812 0.34138 0.34309 0.34570 0.34974 0.35290 0.36028 0.36261 0.36516 0.37169 0.37378 0.37656 0.38031 0.38305 0.38637 0.38921 0.39710 0.39929 0.40458 0.40978 0.41230 0.41384 0.42009 0.42594 0.42833 0.43233 0.43732 0.44528 0.45424 0.46564 0.47491 0.47949 0.49074 0.50084 0.50829 0.51792 0.51905 0.55052 0.55910 0.56031 0.57287 0.58553 0.58857 0.59546 0.60389 0.61261 0.62013 0.62083 0.62341 0.63410 0.63898 0.67664 0.67739 0.68412 0.69618 0.71704 0.72463 0.74318 0.76516 0.77287 0.78215 0.78635 0.82050 0.82584 0.84037 0.85888 0.86218 0.87232 0.88179 0.89357 0.91172 0.92939 0.93367 0.94166 0.94716 0.96393 0.97339 0.98004 0.98899 1.00086 1.01249 1.02598 1.03127 1.04157 1.08490 1.09585 1.11824 1.13330 1.13718 1.15823 1.16606 1.16923 1.18710 1.21566 1.23021 1.24813 1.25896 1.27637 1.30819 1.33505 1.38714 1.41998 1.45190 1.46578 1.68533 1.78598 5.12477 5.14929 5.22224 5.87367 5.90459 5.90838 7.47710 8.80237 22.24808 22.29528 22.45437 22.47118 22.49172 22.54702 22.55155 22.56431 22.57266 22.60090 22.60499 22.61573 22.65673 22.66951 22.67279 22.69236 22.73473 22.75357 22.76432 22.80480 41.52559 41.54605 191.73617 217.70373 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.061919 0.230613 -0.120593 -0.237878 -0.373824 0.536835 -0.723740 -0.412447 0.215171 0.176889 0.422996 -0.300810 -0.477025 -0.400312 -0.406218 -0.442635 -0.253361 -0.245443 0.361759 -0.316962 -0.358281 -0.207190 -0.183543 -0.117555 0.240097 0.262534 0.290855 0.245420 0.242058 0.215905 0.232712 0.237075 0.241787 0.227356 0.230524 0.249526 0.267172 0.253576 0.258877 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 S O O C C C C C C C C C C C C C C C C C C C C -0.061919 0.230613 -0.120593 -0.237878 -0.133727 0.536835 -0.170351 -0.412447 0.215171 0.176889 0.422996 -0.055390 -0.234966 -0.184407 0.063568 -0.200848 -0.026006 -0.014919 0.361759 -0.067435 -0.091109 0.046387 0.075334 -0.117555 0.00000 -7.34166800e-01 4.89670438e-01 -1.47669580e+00 3.32472492e+02 1.07909335e+00 2.61330578e+02 -2.99794657e+01 -1.15374466e+01 1.64107565e+02 -3.5724 0.0019 0.0022 0.0025 2.6588 5.3888 10.6677 25.9812 29.4005 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 10.3169 25.9137 29.3842 41.6206 56.6494 72.4853 98.2680 118.7960 132.0567 144.3325 185.1459 187.7172 204.7100 235.3517 255.3407 290.0548 309.1451 316.1170 350.1074 375.6203 415.3902 416.1329 436.7591 460.9203 473.4910 498.9305 510.9099 512.3364 527.4906 580.5904 597.7372 614.0413 623.5006 625.5581 640.7199 670.0793 697.3519 698.4169 752.7313 773.7369 776.6500 800.7969 801.7837 823.6124 827.3040 842.4559 858.1213 866.0054 877.7059 923.6552 930.3993 951.0403 955.5923 957.6862 971.9860 987.2896 989.7969 991.9791 1009.8175 1027.7543 1049.2338 1064.9035 1072.0971 1109.9931 1136.7863 1142.1422 1152.9193 1176.0665 1176.2936 1187.9196 1207.3740 1215.8508 1221.7802 1236.5880 1260.5909 1285.7845 1289.9346 1293.2440 1344.3119 1369.6623 1375.4017 1401.5745 1404.9575 1415.6861 1435.1939 1439.7982 1445.7799 1451.0686 1475.9809 1515.5388 1579.0006 1585.0662 1587.2494 1605.5028 1630.5729 1668.1297 2916.6584 2969.8824 2983.8626 3034.8606 3108.7911 3120.3348 3126.1545 3131.1550 3143.7624 3155.0182 3160.9789 3162.5573 3163.7674 3174.6617 3182.0700 8.4008 5.1382 4.9687 6.8775 6.5937 7.8588 9.1648 5.0507 5.2123 4.0366 4.8045 3.7320 5.4561 5.5243 3.9645 5.6168 5.6392 7.0860 10.8238 10.9850 3.1759 3.0688 4.9974 5.4575 4.7418 2.7270 4.1607 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