Gaussian 09 GINC-KIMIK2062 CBGUSER 000133538 EM64L-G09RevD.01 8-Jul-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 297.6510999999998 0 1 AuxInfo=1/0/N:22,13,20,21,16,9,8,15,12,6,19,11,10,7,5,17,14,18,1,4,2,3/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClOONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s1s10;s11;s11;s2s12;s3s14s17;s15;s16;s19s20;s19;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s15;s16;s20;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4142.inp" -scrdir="/scratch/" chk=000133538.chk nprocshared=4 mem=3GB #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 000133538 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 35 16 16 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 15 15 16 16 17 19 19 20 20 21 22 22 22 14 17 41 18 42 6 8 13 6 7 11 23 24 25 10 12 9 26 27 10 28 29 14 15 16 17 30 31 32 33 18 19 34 20 35 18 21 22 21 36 37 38 39 40 1.7421 1.3628 0.9731 1.3644 0.9727 1.4753 1.4695 1.4682 1.5541 1.5312 1.5312 1.1007 1.0983 1.099 1.4121 1.4081 1.5304 1.0983 1.0985 1.5084 1.0924 1.0984 1.4069 1.3894 1.3895 1.3968 1.0867 1.0959 1.0961 1.0958 1.3915 1.3948 1.0871 1.3949 1.0854 1.3875 1.3949 1.4912 1.3949 1.0862 1.0868 1.0954 1.0944 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 18 6 6 8 6 6 6 7 7 11 4 4 4 5 5 24 5 5 10 4 4 4 9 9 26 8 8 8 10 10 28 7 7 9 5 5 15 7 7 17 4 4 4 31 31 32 1 1 10 11 11 19 11 11 20 2 2 12 3 3 14 15 15 21 16 16 21 19 19 20 19 19 19 38 38 39 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 41 42 8 13 13 7 11 23 11 23 23 5 24 25 24 25 25 10 12 12 9 26 27 26 27 27 10 28 29 28 29 29 9 14 14 15 16 16 17 30 30 31 32 33 32 33 33 10 18 18 19 34 34 20 35 35 12 18 18 14 17 17 21 22 22 21 36 36 20 37 37 38 39 40 39 40 40 108.3326 108.3529 113.6315 109.566 109.4374 111.6272 111.6075 107.0517 114.8179 106.8703 104.1689 114.1523 105.7138 110.6126 107.9148 111.0801 106.9329 119.6742 122.3926 117.9332 113.4209 111.4155 107.8268 111.1277 106.0503 106.5584 112.6734 107.3421 110.7432 113.2752 108.9441 103.4887 121.5012 119.978 118.5199 119.6213 119.5811 120.7976 121.4817 121.0813 117.4367 110.7298 112.0436 110.785 108.4281 106.1945 108.4459 122.6682 116.4036 120.923 119.6016 120.4091 119.9887 119.5979 122.2897 118.0936 119.2177 120.6937 120.0886 121.5176 118.8893 119.5928 120.0003 120.0221 119.9776 119.9986 120.0146 119.9856 120.004 120.7082 119.2876 111.0744 110.062 111.2399 108.7379 106.9819 108.6432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 41 41 42 42 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 11 11 11 23 23 23 6 6 11 11 23 23 6 6 7 7 23 23 5 5 12 12 5 5 10 10 4 4 4 26 26 26 27 27 27 8 8 28 28 29 29 7 7 9 9 5 5 16 16 5 5 15 15 7 7 30 30 1 1 10 10 11 11 34 34 11 11 35 35 2 2 12 12 15 15 22 22 15 15 15 21 21 21 16 16 36 36 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 17 17 18 18 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 21 21 21 21 12 18 14 17 5 24 25 5 24 25 9 26 27 9 26 27 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 10 12 10 12 10 12 15 16 15 16 15 16 9 14 9 14 17 30 17 30 10 28 29 10 28 29 10 28 29 7 14 7 14 7 14 1 18 1 18 19 34 19 34 20 35 20 35 2 18 2 18 3 17 3 17 21 22 21 22 21 36 21 36 3 14 3 14 20 37 20 37 38 39 40 38 39 40 19 37 19 37 179.9666 0.039 -0.1536 -179.9533 -69.2957 172.2561 56.8471 167.9521 49.504 -65.905 69.2099 -57.0775 -173.6734 -167.9672 65.7454 -50.8505 -176.4934 62.3154 -58.9375 58.2982 -62.893 175.8542 82.4003 -160.4122 -43.4978 -147.6073 -30.4198 86.4946 -34.2244 82.9631 -160.1225 -63.7009 116.2693 167.9984 -12.0314 53.034 -126.9959 146.1243 -33.8798 -85.5652 94.4307 30.9552 -149.0489 0.9125 -179.4143 -179.0589 0.6142 179.5695 -0.6298 -0.4598 179.3409 -83.054 151.559 39.2522 43.3856 -82.0013 165.6919 158.7958 33.4089 -78.8979 63.8848 -115.7929 -174.0174 6.3048 -59.4286 120.8937 -179.509 -0.3756 0.1738 179.3073 179.9882 0.2607 -0.0077 -179.7352 -179.9955 -1.6045 0.0004 178.3913 -179.8766 0.0515 0.3157 -179.7562 -0.6567 179.1416 -179.8422 -0.044 0.0081 179.9893 179.7367 -0.282 0.0066 179.6036 -178.4516 1.1455 -0.0631 -179.8666 -179.9901 0.2064 -0.0012 -179.8046 -179.9824 0.2142 -32.4949 87.9849 -151.5463 147.4864 -92.0338 28.4349 -0.0062 179.8 -179.6033 0.2029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13661 LenP2D= 43107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00605 0.00743 0.00794 0.00890 0.01021 0.01124 0.01353 0.01507 0.01610 0.01660 0.02051 0.02062 0.02082 0.02136 0.02153 0.02158 0.02158 0.02162 0.02171 0.02184 0.02186 0.02190 0.02196 0.02221 0.02231 0.02238 0.03011 0.04052 0.04370 0.04838 0.05359 0.05500 0.05898 0.06200 0.06741 0.07002 0.07142 0.07290 0.07474 0.08290 0.08954 0.09459 0.09670 0.09701 0.10995 0.13545 0.14872 0.15458 0.15780 0.15958 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16018 0.16068 0.16432 0.16882 0.17493 0.18307 0.19795 0.20806 0.21994 0.23021 0.23464 0.23648 0.24252 0.24459 0.24933 0.25026 0.25196 0.25425 0.26212 0.27087 0.27662 0.29172 0.29516 0.31060 0.32438 0.33460 0.33625 0.33762 0.33830 0.33868 0.33901 0.34051 0.34092 0.34123 0.34163 0.34201 0.34217 0.34295 0.34519 0.34928 0.35042 0.35148 0.35231 0.35313 0.35503 0.35717 0.36086 0.40409 0.42090 0.42467 0.42955 0.44411 0.45678 0.45963 0.46124 0.46514 0.47016 0.47191 0.50893 0.52628 0.52942 0.53678 0.54259 RFO step: Lambda=-4.16293857D-08. 1 2 0.00108301 0.00000054 0.00000036 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D106 D107 D108 D109 D110 D111 D112 3.49837 2.64222 1.87724 2.65518 1.87529 2.80029 2.79995 2.79440 2.96055 2.91246 2.89043 2.09675 2.08844 2.11701 2.70646 2.67339 2.93012 2.11734 2.09132 2.87032 2.08420 2.09327 2.66839 2.67679 2.68247 2.65594 2.06379 2.08812 2.11513 2.08745 2.65933 2.67997 2.07545 2.66780 2.07159 2.67520 2.67976 2.87141 2.67033 2.07126 2.07289 2.08708 2.09289 2.08668 1.90166 1.92809 2.00285 1.94608 1.94616 1.95571 1.94302 1.82515 1.97752 1.88023 1.87249 1.97774 1.86089 1.95369 1.88180 1.91212 1.87254 2.06857 2.11555 2.09906 1.98351 1.95555 1.86360 1.90404 1.88302 1.86885 2.00206 1.88239 1.87358 1.90606 1.92811 1.86638 2.11491 2.03873 2.12955 2.08996 2.12667 2.06655 2.11427 2.10857 2.06028 1.91267 1.98442 1.91277 1.88238 1.88541 1.88347 2.12534 2.00000 2.15785 2.13096 2.07470 2.07752 2.10050 2.09509 2.08759 2.09901 2.09416 2.09001 2.19713 2.01959 2.06646 2.06507 2.10754 2.11048 2.10127 2.09035 2.09157 2.10196 2.08717 2.09405 1.94709 1.93701 1.94648 1.87116 1.88603 1.87257 3.13610 -0.00317 -0.00260 3.13520 -1.20885 3.00697 0.96427 2.84043 0.77307 -1.26964 1.14879 -1.01949 -3.06039 -2.90054 1.21437 -0.82653 -3.04144 1.13395 -0.97532 0.97778 -1.13002 3.04389 1.48203 -2.74592 -0.71345 -2.56622 -0.51099 1.52148 -0.54973 1.50550 -2.74521 -1.12260 2.01550 2.94409 -0.20099 0.87563 -2.26945 2.37973 -0.76022 -1.68031 1.46292 0.39261 -2.74734 -0.00454 3.13482 3.14051 -0.00332 -3.13397 0.02029 0.00407 -3.12486 -1.39610 2.75921 0.75360 0.79976 -1.32812 2.94946 2.82423 0.69635 -1.30925 1.12249 -2.01676 -3.04574 0.09820 -0.99768 2.14627 3.14038 0.00041 -0.00346 3.13975 -3.13830 0.00130 0.00170 3.14131 3.13183 -0.00868 -0.00814 3.13453 -3.14105 -0.00177 -0.01178 3.12750 -0.00056 -3.13827 3.13951 0.00180 0.00645 -3.11999 -3.13315 0.02359 0.00637 -3.13566 -3.13630 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0.00001 3.49821 2.64237 1.87732 2.65541 1.87531 2.80031 2.80004 2.79445 2.96056 2.91247 2.89044 2.09675 2.08844 2.11703 2.70649 2.67340 2.93008 2.11736 2.09131 2.87036 2.08420 2.09326 2.66842 2.67680 2.68254 2.65594 2.06376 2.08811 2.11517 2.08744 2.65926 2.67999 2.07547 2.66774 2.07160 2.67517 2.67977 2.87139 2.67033 2.07126 2.07290 2.08708 2.09292 2.08667 1.90153 1.92803 2.00286 1.94605 1.94617 1.95591 1.94274 1.82512 1.97766 1.88018 1.87249 1.97783 1.86087 1.95367 1.88172 1.91213 1.87255 2.06851 2.11560 2.09908 1.98338 1.95555 1.86356 1.90414 1.88307 1.86889 2.00207 1.88242 1.87345 1.90599 1.92816 1.86650 2.11490 2.03876 2.12952 2.09000 2.12671 2.06648 2.11421 2.10863 2.06028 1.91266 1.98441 1.91274 1.88236 1.88552 1.88344 2.12544 2.00000 2.15774 2.13103 2.07465 2.07750 2.10052 2.09499 2.08767 2.09908 2.09409 2.09001 2.19714 2.01948 2.06656 2.06503 2.10752 2.11054 2.10130 2.09033 2.09156 2.10196 2.08716 2.09407 1.94709 1.93698 1.94648 1.87111 1.88612 1.87256 3.13614 -0.00307 -0.00271 3.13507 -1.20867 3.00720 0.96450 2.84063 0.77331 -1.26939 1.14892 -1.01938 -3.06031 -2.90044 1.21444 -0.82648 -3.04146 1.13396 -0.97524 0.97778 -1.12999 3.04400 1.48177 -2.74620 -0.71375 -2.56635 -0.51114 1.52131 -0.55000 1.50521 -2.74552 -1.12255 2.01586 2.94424 -0.20054 0.87573 -2.26905 2.37816 -0.76168 -1.68173 1.46162 0.39122 -2.74862 -0.00443 3.13505 3.14032 -0.00339 -3.13421 0.02012 0.00415 -3.12471 -1.39637 2.75900 0.75330 0.79947 -1.32835 2.94914 2.82406 0.69625 -1.30945 1.12252 -2.01685 -3.04572 0.09810 -0.99752 2.14629 3.14032 0.00045 -0.00340 3.13991 -3.13819 0.00139 0.00172 3.14129 3.13170 -0.00874 -0.00817 3.13458 -3.14103 -0.00181 -0.01182 3.12740 -0.00049 -3.13818 3.13950 0.00181 0.00646 -3.11994 -3.13311 0.02367 0.00638 -3.13566 -3.13636 0.00478 0.00002 3.13810 -3.13921 -0.00112 -0.00832 3.13269 3.11806 -0.02413 -0.56584 1.51955 -2.67682 2.59135 -1.60645 0.48036 0.00206 -3.13894 -3.13908 0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000010 0.006215 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.468234e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 15 15 16 16 17 19 19 20 20 21 22 22 22 14 17 41 18 42 6 8 13 6 7 11 23 24 25 10 12 9 26 27 10 28 29 14 15 16 17 30 31 32 33 18 19 34 20 35 18 21 22 21 36 37 38 39 40 1.8513 1.3982 0.9934 1.4051 0.9924 1.4818 1.4817 1.4787 1.5667 1.5412 1.5295 1.1096 1.1052 1.1203 1.4322 1.4147 1.5506 1.1205 1.1067 1.5189 1.1029 1.1077 1.4121 1.4165 1.4195 1.4055 1.0921 1.105 1.1193 1.1046 1.4073 1.4182 1.0983 1.4117 1.0962 1.4157 1.4181 1.5195 1.4131 1.0961 1.0969 1.1044 1.1075 1.1042 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 18 6 6 8 6 6 6 7 7 11 4 4 4 5 5 24 5 5 10 4 4 4 9 9 26 8 8 8 10 10 28 7 7 9 5 5 15 7 7 17 4 4 4 31 31 32 1 1 10 11 11 19 11 11 20 2 2 12 3 3 14 15 15 21 16 16 21 19 19 20 19 19 19 38 38 39 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 41 42 8 13 13 7 11 23 11 23 23 5 24 25 24 25 25 10 12 12 9 26 27 26 27 27 10 28 29 28 29 29 9 14 14 15 16 16 17 30 30 31 32 33 32 33 33 10 18 18 19 34 34 20 35 35 12 18 18 14 17 17 21 22 22 21 36 36 20 37 37 38 39 40 39 40 40 108.9568 110.4716 114.755 111.5023 111.5068 112.0538 111.327 104.5735 113.3034 107.7293 107.2857 113.3163 106.6209 111.9383 107.8189 109.5565 107.2884 118.5202 121.2124 120.2671 113.6468 112.0445 106.7767 109.0934 107.8889 107.0772 114.7093 107.8532 107.348 109.2094 110.4727 106.9358 121.1754 116.8105 122.014 119.746 121.8493 118.4046 121.1385 120.812 118.0456 109.5881 113.6992 109.5936 107.8522 108.0261 107.9146 121.7731 114.5914 123.6354 122.0952 118.8715 119.0332 120.3501 120.0399 119.61 120.2644 119.9867 119.7488 125.8862 115.7142 118.3992 118.3196 120.7531 120.9215 120.394 119.768 119.838 120.4337 119.5858 119.9805 111.5603 110.9822 111.5252 107.2093 108.0615 107.2903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 41 41 42 42 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 11 11 11 23 23 23 6 6 11 11 23 23 6 6 7 7 23 23 5 5 12 12 5 5 10 10 4 4 4 26 26 26 27 27 27 8 8 28 28 29 29 7 7 9 9 5 5 16 16 5 5 15 15 7 7 30 30 1 1 10 10 11 11 34 34 11 11 35 35 2 2 12 12 15 15 22 22 15 15 15 21 21 21 16 16 36 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 17 17 18 18 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 21 21 21 12 18 14 17 5 24 25 5 24 25 9 26 27 9 26 27 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 10 12 10 12 10 12 15 16 15 16 15 16 9 14 9 14 17 30 17 30 10 28 29 10 28 29 10 28 29 7 14 7 14 7 14 1 18 1 18 19 34 19 34 20 35 20 35 2 18 2 18 3 17 3 17 21 22 21 22 21 36 21 36 3 14 3 14 20 37 20 37 38 39 40 38 39 40 19 37 19 179.6855 -0.1814 -0.149 179.634 -69.2621 172.2866 55.2484 162.7447 44.2934 -72.7448 65.8206 -58.4124 -175.3477 -166.1884 69.5785 -47.3567 -174.2616 64.9703 -55.8818 56.0224 -64.7456 174.4022 84.9141 -157.3298 -40.8779 -147.0338 -29.2778 87.1742 -31.497 86.259 -157.289 -64.3203 115.4798 168.6839 -11.516 50.1701 -130.0298 136.3483 -43.5576 -96.2748 83.8192 22.4952 -157.4108 -0.26 179.612 179.9379 -0.19 -179.5633 1.1623 0.2333 -179.0411 -79.9906 158.0908 43.178 45.823 -76.0957 168.9916 161.8167 39.8981 -75.0147 64.3138 -115.5516 -174.5081 5.6266 -57.1627 122.972 179.9308 0.0238 -0.1983 179.8947 -179.8116 0.0747 0.0976 179.9838 179.4405 -0.4975 -0.4666 179.5954 -179.9688 -0.1016 -0.6749 179.1923 -0.0321 -179.8099 179.8809 0.1032 0.3698 -178.762 -179.5163 1.3519 0.3648 -179.6601 -179.697 0.2782 0.0034 179.8036 -179.8642 -0.064 -0.4756 179.4897 178.6547 -1.38 -32.3564 87.1321 -153.3004 148.5345 -91.977 27.5905 0.1177 -179.8475 -179.8574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 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7.599357 6.842094 2.089658 4.131866 3.411751 4.280297 1.106677 2.164057 3.485993 5.597207 5.611098 2.555607 4.426714 6.469937 6.370566 6.227576 5.731205 7.836617 7.740134 8.382838 8.895153 3.920975 4.166732 3.742875 1.791203 0.000000 2.571688 6.229158 5.017551 3.428311 4.040369 4.161796 3.465267 2.160835 1.102912 2.150782 5.533254 4.618310 4.544981 2.637244 6.209974 6.515229 4.855900 4.043375 7.618601 7.859915 8.339637 8.533872 3.773842 5.169847 4.434532 2.602853 2.341278 0.000000 3.979994 6.255899 5.752062 2.644508 2.870749 3.259436 2.865284 2.157665 1.107713 2.170498 4.272426 4.203537 3.974098 3.303242 4.744073 5.447896 4.883180 4.528260 6.158922 6.707395 7.007713 6.990269 2.241764 4.094700 3.932564 3.080167 2.565763 1.776292 0.000000 5.721526 2.634956 4.535329 5.095466 2.798801 3.889363 2.185597 5.286891 4.753824 3.463849 2.511738 1.092108 6.300494 3.874239 3.219880 2.662235 2.147414 3.417673 3.920068 3.459028 4.010263 5.123896 3.630482 4.398219 3.738770 5.264239 6.374059 5.596052 4.968840 0.000000 6.823383 8.929304 8.694520 2.122086 4.635487 3.400607 5.408209 2.665240 4.033555 5.143725 5.755571 6.710668 1.104986 6.311449 6.640030 6.284056 7.632493 7.466775 7.828085 7.510078 8.199418 8.924315 4.474365 3.545926 3.848855 3.162118 2.289192 4.535662 4.102219 7.187892 0.000000 6.782817 8.147866 8.168578 2.184019 4.323652 2.804499 4.990025 2.802678 4.300730 4.959027 5.302886 6.073325 1.119281 6.034773 6.459812 5.460106 6.976569 6.968285 7.552966 6.694038 7.637953 8.849000 4.602882 2.937282 2.750887 2.718127 2.976076 4.941747 4.682228 6.452930 1.797802 0.000000 7.602754 8.615880 8.934596 2.121887 4.017093 2.664115 5.149342 3.400313 4.634732 5.370762 4.736577 6.303865 1.104629 6.669757 5.633908 5.039927 7.439943 7.609866 6.634617 6.115898 6.830031 7.793305 4.035411 2.265856 3.197367 3.830181 3.563597 5.443449 4.594069 6.516804 1.787912 1.798227 0.000000 7.096313 5.960346 7.138346 4.780414 2.730367 4.047389 3.538655 5.476658 4.873197 4.510521 2.171408 3.963542 5.959143 5.562091 1.098278 3.429415 5.155154 5.866649 2.174685 3.905073 3.429692 2.750084 2.353451 4.090140 4.838589 6.153667 6.249167 5.809835 4.240504 3.747603 6.596371 6.690911 5.810995 0.000000 7.290595 5.180233 6.808815 4.249392 2.797437 2.776524 3.415302 5.071063 5.364591 4.665744 2.185110 3.393214 4.888629 5.574072 3.434886 1.096236 4.602949 5.586521 3.941822 2.173488 3.440533 5.461061 3.804710 2.630946 2.474623 4.996835 6.086903 6.396833 5.564673 2.867212 5.964989 4.874766 4.761589 4.341346 0.000000 9.468832 6.307716 8.518393 6.482656 4.750853 5.038742 5.435639 7.451255 7.610007 6.829201 3.447099 5.051014 7.026463 7.657236 3.902863 2.175050 6.169604 7.415146 3.448011 1.096063 2.177012 4.731494 5.542120 4.573912 4.939805 7.474967 8.439623 8.667184 7.618631 4.107704 8.091447 7.090714 6.624094 5.001133 2.497569 0.000000 10.331837 7.118267 9.385862 7.525462 5.470088 6.224222 6.250783 8.532692 8.378918 7.652130 3.940848 5.892540 8.255451 8.516702 3.432184 3.443521 7.021499 8.283626 2.179490 2.179259 1.096927 2.762800 5.878975 5.743762 6.506759 8.831891 9.465586 9.428985 8.083731 4.918708 9.201048 8.617389 7.762568 4.339117 4.342797 2.506566 0.000000 9.516906 7.745807 9.285707 7.037749 5.128332 6.265842 5.982018 7.904965 7.362041 7.015151 4.124869 6.130370 8.011099 7.984567 2.729588 4.882724 7.246264 8.119772 2.182198 4.602964 3.422064 1.104434 4.791483 5.994092 7.046031 8.609456 8.609772 8.268969 6.635195 5.622109 8.633134 8.780246 7.609591 2.523824 5.961576 5.552406 3.744239 0.000000 9.532221 6.874004 8.737051 7.801447 5.513608 6.813931 6.017401 8.522265 7.849636 7.164768 4.349089 5.749618 8.891248 7.899214 3.066699 4.860640 6.681179 7.722810 2.177290 4.360209 3.103346 1.107512 5.445461 6.672474 7.381294 9.065387 9.364025 8.735293 7.292931 5.075002 9.623637 9.520609 8.593896 3.155028 5.933804 5.200595 3.227546 1.780489 0.000000 10.645937 8.094814 10.037618 7.981782 5.963575 6.974389 6.820874 8.958459 8.561036 8.045638 4.634126 6.712073 8.836068 8.970912 3.434941 4.888289 7.830741 8.913085 2.181598 4.107781 2.712968 1.104222 5.914069 6.551317 7.585957 9.524896 9.755547 9.539137 7.971984 5.953403 9.591993 9.469594 8.329028 3.756468 5.963980 4.809811 2.502314 1.787536 1.781246 0.000000 5.028356 0.993393 2.184868 7.543697 5.800969 6.719831 4.416479 7.045037 6.176577 4.681674 6.031135 3.246301 8.785643 3.843154 6.585572 6.187184 1.960669 2.445315 7.237183 6.869157 7.362349 8.133561 6.444974 7.531226 6.294038 6.703947 8.005395 6.466960 6.721166 3.598062 9.500384 8.741920 9.328929 6.797109 6.096093 7.278052 8.090448 8.604407 7.712730 9.007652 0.000000 2.467567 3.712475 0.992359 7.114662 6.247944 6.905538 4.724770 6.067037 5.044326 3.991007 7.152819 4.416886 8.322718 2.585616 7.804158 7.695158 3.234548 1.983504 8.862588 8.760091 9.293609 9.750770 6.584915 7.957529 6.575120 5.706587 6.713041 4.778498 5.770807 5.352308 8.714228 8.303144 9.149304 7.682530 7.494215 9.338870 10.214164 9.903057 9.465334 10.768442 3.158899 0.000000 0.3332645 0.1740922 0.1301412 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= 259 259 259 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13585 LenP2D= 42737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1361.45328982165 -1361.54562215243 -0.092332330775 -1361.80394469883 -0.258322546409 -1361.82692182685 -0.022977128013 -1361.86422505147 -0.037303224621 -1361.86639609114 -0.002171039676 -1361.86660008526 -0.000203994115 -1361.86663550711 -0.000035421850 -1361.86664058873 -0.000005081620 -1361.86654142411 0.000099164621 -1361.86654679674 -0.000005372628 -1361.86654577401 0.000001022730 -1361.86654703211 -0.000001258102 -1361.86654703895 -0.000000006844 -1361.86654703937 -0.000000000416 -1361.86654703949 -0.000000000119 -1361.86654703944 0.000000000046 -1361.86654704 17 1.357469908388e+03 -7.061232211979e+03 2.408296373988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 2.81419348e-01 4.68220085e-01 -4.46631237e-02 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 17 8 8 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 1 1 1 1 1 0.039761633 0.011164281 -0.012873857 -0.012950464 -0.018480430 0.010346467 0.004572371 -0.032306367 0.011814051 -0.001741211 0.003057126 -0.003190922 -0.001262778 -0.001106197 -0.001482557 -0.006001202 0.003994446 -0.011689174 -0.003165597 -0.007849430 0.003108845 -0.001671177 0.007911970 -0.015264978 -0.005618114 -0.002647096 -0.001231970 0.016806873 0.010837093 -0.011023016 0.035135001 0.012385168 0.001382590 -0.007490190 0.003563731 0.001115356 -0.004758135 0.005068314 -0.007012417 -0.043194711 0.001083237 0.009571139 -0.000775755 -0.001549324 -0.002932720 -0.006482274 -0.001927973 0.015615228 -0.015068532 0.013701884 -0.002343413 0.001896793 0.013386987 -0.005789907 -0.007497048 -0.004395031 -0.010810017 -0.005022517 -0.000483080 0.009500866 -0.007192725 -0.001209666 0.008854991 -0.005822659 -0.000518337 -0.006917001 0.003813608 0.006839333 -0.004417831 -0.004656344 0.001187623 0.000497680 0.004227393 -0.006299466 0.011410634 0.006290545 -0.006047013 0.010809917 0.000341699 0.007273644 0.000238051 0.007851523 -0.005116899 0.001479674 -0.007638177 0.006367437 -0.001705000 -0.004513754 -0.001166329 0.000646186 0.005138278 0.002606899 -0.002952780 0.004165147 0.001282143 0.014251057 -0.006457433 -0.000495349 0.000862697 0.003020272 0.000338683 -0.005765428 0.005309161 0.004021642 0.002630831 -0.003037759 0.000366657 0.006159045 -0.006221632 -0.002874851 -0.001160315 0.002146943 -0.000075529 -0.006240830 0.000037144 -0.008038554 -0.003437838 -0.005831864 -0.002483466 0.000599745 0.013949853 -0.013101797 0.002248170 0.019607812 0.001733884 -0.004901250 0.043194711 0.009765517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.88808483910 -1361.88809617528 -0.000011336179 -1361.88809613201 0.000000043274 -1361.88809621931 -0.000000087301 -1361.88809622397 -0.000000004658 -1361.88809622542 -0.000000001453 -1361.88809622547 -0.000000000052 -1361.88809622551 -0.000000000035 -1361.88809623 8 1.356059315815e+03 -7.004041468472e+03 2.380624284782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720802 -18.809620 -18.788881 -13.989827 -9.977667 -9.969862 -9.969274 -9.922482 -9.921275 -9.919571 -9.918548 -9.913323 -9.912400 -9.911442 -9.911092 -9.902845 -9.901404 -9.900819 -9.899203 -9.898721 -9.897672 -9.890296 -9.199623 -7.024816 -7.012272 -7.011364 -0.992808 -0.962980 -0.840778 -0.812596 -0.781177 -0.767390 -0.725075 -0.713911 -0.690798 -0.669840 -0.662470 -0.647231 -0.615974 -0.599559 -0.595691 -0.566221 -0.540092 -0.535183 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0.05368 0.19100 0.00417 -0.11109 0.08599 0.02972 0.07140 -0.07110 0.09352 -0.04675 0.19217 -0.20550 0.17786 -0.03007 0.07762 -0.04009 -0.08872 -0.06659 0.15062 0.21102 0.35895 -0.17167 0.23852 -0.24157 -0.84627 0.34890 0.31739 0.83260 -0.43105 0.30198 -0.43451 -0.30478 0.44527 -0.69858 0.52880 -0.20723 -1.20759 0.57553 0.39906 0.28555 -0.00846 -0.70723 -0.05980 -0.46895 -0.09862 0.16150 -0.09124 0.12362 -0.30723 0.19324 0.33712 -0.36274 -0.12863 -0.32939 -0.08530 0.06541 -0.07554 0.01609 0.04014 -0.19041 0.15896 -0.01049 -0.00876 -0.04980 0.02796 0.03471 -0.16957 -0.12596 0.04689 0.09573 0.03227 -0.36414 -0.17277 -0.00009 -0.03180 0.19255 -0.15220 -0.00653 -0.01002 0.00683 0.02427 -0.03930 0.02726 0.03518 0.01235 0.00618 -0.00502 0.01170 0.00919 0.02462 0.00114 0.03048 0.00359 -0.00219 0.01595 0.00455 -0.00520 -0.00097 -0.03179 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22402 0.97485 1.00979 1.08551 0.93877 1.78481 1.80137 1.80120 0.22884 0.22758 0.22789 0.69296 0.90322 0.89853 0.64255 0.94695 0.95209 1.13230 0.85945 0.94845 0.89988 1.15314 1.03535 1.26739 0.35695 0.28404 0.49186 1.13226 0.85953 0.94090 0.89966 1.00525 1.16605 1.29495 0.23468 0.41778 0.50832 1.15940 0.83088 0.83223 0.74138 0.93998 0.89660 1.17355 0.08046 0.03447 0.37160 1.17427 0.81387 0.71652 0.70093 0.85889 0.86966 0.91540 0.02811 0.04365 0.17854 1.17436 0.81409 0.72992 0.66777 0.90338 0.84086 0.87524 0.18559 0.08088 0.16821 1.17439 0.81378 0.74984 0.44477 0.88256 0.89382 0.80236 -0.11416 -0.13435 0.15809 1.17436 0.81418 0.73322 0.62723 0.79895 0.90755 0.91474 0.07956 0.13582 0.17561 1.17423 0.81410 0.72076 0.68514 0.94969 0.84779 0.89096 0.24499 0.08049 0.16523 1.17433 0.81386 0.74831 0.38536 0.88974 0.88968 0.82139 -0.24471 -0.06183 0.13692 1.17440 0.81383 0.75227 0.43254 0.87151 0.78956 0.91793 -0.06545 0.14828 -0.26939 1.17429 0.81394 0.74603 0.57076 0.93657 0.89455 0.81590 0.17051 0.14525 0.24122 1.17429 0.81430 0.73425 0.69108 0.94480 0.81951 0.91092 0.23229 0.11461 0.19922 1.17443 0.81381 0.72783 0.79860 0.75284 0.91796 0.87707 0.00769 0.18481 0.26556 1.17438 0.81391 0.74877 0.57796 0.88857 0.80207 0.92708 0.16213 0.22447 0.26476 1.17436 0.81401 0.74839 0.55796 0.89537 0.80272 0.92447 0.08397 0.21805 0.16047 1.17437 0.81393 0.76691 0.33751 0.93928 0.79170 0.82447 0.00675 0.03309 0.17359 1.17430 0.81397 0.75938 0.29207 0.83459 0.85496 0.88601 0.03504 -0.00787 0.16010 1.17443 0.81401 0.75759 0.39261 0.88168 0.78106 0.90601 -0.10688 0.13674 -0.17287 1.17441 0.81410 0.75351 0.53369 0.88739 0.78438 0.93378 0.05067 0.19413 0.11910 1.17439 0.81406 0.75053 0.56706 0.90270 0.79940 0.90909 0.20421 0.23712 0.04631 1.17420 0.81432 0.72341 0.73284 0.91407 0.92107 0.89592 0.21861 0.22688 0.19439 0.50996 0.26836 0.51557 0.25699 0.51094 0.29321 0.51036 0.29325 0.51681 0.27340 0.51201 0.25206 0.50860 0.26463 0.50946 0.20542 0.51337 0.26233 0.50948 0.29957 0.51345 0.25838 0.51657 0.24566 0.51695 0.24167 0.51650 0.25973 0.51614 0.25265 0.51017 0.26396 0.50682 0.25593 0.51026 0.26705 0.47335 0.14201 0.46971 0.15628 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O 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 H H H H H -0.084771 -0.428806 -0.459389 -0.060556 -0.299832 -0.440323 0.328895 -0.361220 -0.573378 0.446939 0.434509 -0.509013 -0.635275 -0.520603 -0.584105 -0.379758 0.138392 0.197449 0.435630 -0.245163 -0.404878 -0.815700 0.221673 0.227441 0.195842 0.196393 0.209789 0.235938 0.226768 0.285117 0.224291 0.190943 0.228171 0.237772 0.241374 0.223774 0.231215 0.225861 0.237247 0.222690 0.384642 0.374017 0.00000 1.14324985e-01 5.08662000e-01 -6.48238666e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2906 1.2929 -0.1648 1.3353 -124.1071 -134.5141 -134.4605 0.7777 0.9770 3.8785 6.9201 -3.4869 -3.4333 0.7777 0.9770 3.8785 -86.2029 7.9506 10.1126 0.4023 -58.0393 2.4015 -49.3586 -3.8084 7.2451 -9.3692 -6372.8444 -3208.0933 -871.8664 -52.7865 31.2253 -83.0976 50.7581 15.9516 35.4603 -1589.5083 -1254.8417 -729.8836 0.7240 19.1624 4.7223 0 -1361.8880962 8.401E-9 1.998E-5 5.1449378,-2.5923896,-2.5525482,0.5781649,0.7263644,2.8835637 C01 [X(C18H20Cl1N1O2)] 0.114325 0.508662 -0.0648239 @ -0.000004058 -0.000007004 0.000002110 -0.000029019 -0.000040607 0.000025911 0.000055627 -0.000075111 0.000025570 -0.000017863 -0.000012375 -0.000017958 0.000004634 -0.000003895 -0.000007671 -0.000014900 -0.000006785 0.000001627 0.000009563 -0.000013754 0.000008197 0.000042610 -0.000007082 0.000006805 -0.000005029 0.000005078 -0.000034842 -0.000014290 0.000009930 0.000004640 0.000016734 0.000024364 -0.000003266 -0.000005415 -0.000002785 0.000005941 -0.000008584 0.000029653 -0.000004047 0.000019972 -0.000032111 0.000014232 -0.000014766 -0.000018165 0.000012826 -0.000034102 -0.000020257 0.000014954 0.000013682 0.000052328 -0.000019420 -0.000077241 0.000112464 -0.000029620 -0.000003187 -0.000006700 -0.000013220 0.000012209 0.000005851 -0.000015572 0.000002333 0.000011479 0.000015668 -0.000004608 0.000012215 0.000007499 0.000002192 -0.000004523 0.000004599 -0.000000404 0.000000159 -0.000006615 -0.000000762 0.000006254 -0.000004176 -0.000006487 0.000004734 -0.000007204 -0.000006773 -0.000001466 -0.000004442 -0.000003953 -0.000002445 0.000005173 -0.000001655 0.000006249 0.000013310 0.000006429 0.000002877 -0.000002218 0.000000125 -0.000006686 -0.000000817 -0.000001264 0.000000232 -0.000003994 0.000001627 -0.000005742 -0.000001382 0.000002749 0.000000109 -0.000001729 0.000005251 0.000004922 -0.000004170 0.000002066 0.000001096 0.000000596 0.000001806 -0.000000931 0.000000472 -0.000000003 -0.000004960 0.000005201 0.000007723 -0.000003682 -0.000001062 0.000006916 -0.000014242 0.000006602 0.000032660 -0.000008016 0.000004029 0.000007453 0.000009333 -0.000002536 297.6510999999998 AuxInfo=1/0/N:22,13,20,21,16,9,8,15,12,6,19,11,10,7,5,17,14,18,1,4,2,3/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClOONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s1s10;s11;s11;s2s12;s3s14s17;s15;s16;s19s20;s19;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s15;s16;s20;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000133538 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:22,13,20,21,16,9,8,15,12,6,19,11,10,7,5,17,14,18,1,4,2,3/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClOONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s1s10;s11;s11;s2s12;s3s14s17;s15;s16;s19s20;s19;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s15;s16;s20;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7137.inp" -scrdir="/scratch/" chk=000133538-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 000133538 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 35 16 16 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000033 0.172265 0.026688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.599480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.4697592773 268 620 268 84 84 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:22,13,20,21,16,9,8,15,12,6,19,11,10,7,5,17,14,18,1,4,2,3/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClOONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s1s10;s11;s11;s2s12;s3s14s17;s15;s16;s19s20;s19;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s15;s16;s20;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182270 0.000000 3.050343 2.724660 0.000000 5.535894 6.913535 6.945906 0.000000 5.414253 5.006848 5.782823 2.547168 0.000000 5.809859 5.973108 6.537099 1.481849 1.566658 0.000000 4.163209 3.731541 4.241809 3.318251 1.541208 2.577393 0.000000 4.247517 6.582402 6.066089 1.481670 3.149718 2.495997 3.232407 0.000000 3.204839 5.780648 5.068567 2.538215 2.954865 3.111792 2.571084 1.550553 0.000000 2.859013 4.261746 3.799062 3.289715 2.556239 3.165895 1.432197 2.584621 1.518907 0.000000 6.700680 5.106123 6.525614 3.804815 1.529549 2.556745 2.565147 4.632487 4.462305 3.877289 0.000000 4.630718 2.431275 3.686994 4.623743 2.576129 3.643917 1.414696 4.544636 3.866696 2.468809 2.897826 0.000000 6.672319 8.155120 8.189696 1.478733 3.838479 2.447222 4.697702 2.447140 3.834735 4.671882 4.859777 5.917439 0.000000 1.851258 3.707660 2.504526 4.594943 3.834459 4.459009 2.422682 3.656964 2.564170 1.412051 4.979840 2.782410 5.892235 0.000000 7.395799 5.669954 7.168768 4.775149 2.548711 3.753864 3.460336 5.597809 5.193877 4.672728 1.416496 3.683229 5.857063 5.720739 0.000000 7.492665 5.221169 6.981920 4.472184 2.577972 3.024322 3.381165 5.367123 5.448127 4.748093 1.419503 3.343237 5.259450 5.719376 2.436068 0.000000 4.087150 1.398201 2.388376 5.627645 3.873014 4.823808 2.456223 5.224874 4.382452 2.863553 4.297917 1.405463 6.917408 2.424763 4.979429 4.662010 0.000000 2.752417 2.436724 1.405063 5.625733 4.380682 5.169932 2.839521 4.867730 3.876849 2.485079 5.186575 2.440068 6.915916 1.407256 5.884924 5.724240 1.415656 0.000000 8.686413 6.288881 8.141759 6.047926 3.869954 4.929671 4.712910 6.957270 6.602746 6.002070 2.480403 4.646623 6.999450 6.958835 1.418177 2.845655 5.867890 6.940621 0.000000 8.761239 5.878359 7.970593 5.792763 3.870541 4.375381 4.640365 6.756994 6.793328 6.049307 2.456242 4.367667 6.486376 6.948151 2.806802 1.411737 5.590482 6.795944 2.457190 0.000000 9.294310 6.377516 8.501132 6.465060 4.373188 5.164680 5.186369 7.443468 7.285615 6.580875 2.843942 4.925346 7.257461 7.490324 2.435204 2.451205 6.129882 7.338818 1.418071 1.413080 0.000000 9.595545 7.240255 9.049145 7.216369 5.099342 6.247490 5.869709 8.089481 7.584492 7.047830 3.868819 5.795742 8.191607 7.948628 2.554177 4.364931 6.896898 7.919261 1.519482 3.854135 2.556214 0.000000 5.474326 5.706140 6.222380 2.535624 1.109550 2.135485 2.155902 3.126991 2.731186 2.750523 2.139900 3.324054 3.879648 4.093743 2.606026 3.426133 4.513897 4.835140 4.011148 4.574076 4.805451 4.999984 0.000000 6.909303 6.714889 7.538239 2.086653 2.176106 1.105156 3.476922 3.406533 4.117441 4.224780 2.564960 4.392111 2.530633 5.529214 3.658672 2.795235 5.671584 6.165868 4.639901 3.966622 4.748009 5.962536 2.623494 0.000000 5.699117 5.583165 6.176198 2.165947 2.210071 1.120274 2.688244 2.766011 3.483499 3.263205 3.039053 3.485427 2.844273 4.332864 4.399942 3.095393 4.521131 4.888413 5.471597 4.462338 5.479490 6.886447 3.048132 1.792275 0.000000 4.075422 6.303288 5.710735 2.167243 3.584040 2.790955 3.390966 1.120450 2.190024 2.738871 4.996254 4.497245 2.819392 3.527363 6.128342 5.494421 5.014549 4.612209 7.435043 6.903461 7.754590 8.673367 3.862007 3.740456 2.590600 0.000000 4.626405 7.599357 6.842094 2.089658 4.131866 3.411751 4.280297 1.106677 2.164057 3.485992 5.597207 5.611098 2.555608 4.426714 6.469937 6.370566 6.227576 5.731205 7.836617 7.740134 8.382839 8.895153 3.920975 4.166733 3.742875 1.791202 0.000000 2.571688 6.229158 5.017552 3.428311 4.040369 4.161796 3.465266 2.160834 1.102912 2.150782 5.533253 4.618310 4.544980 2.637245 6.209974 6.515229 4.855900 4.043374 7.618601 7.859914 8.339637 8.533871 3.773842 5.169847 4.434532 2.602853 2.341278 0.000000 3.979995 6.255899 5.752062 2.644508 2.870748 3.259435 2.865284 2.157664 1.107713 2.170499 4.272425 4.203537 3.974097 3.303242 4.744072 5.447896 4.883180 4.528260 6.158922 6.707394 7.007713 6.990269 2.241763 4.094700 3.932564 3.080167 2.565763 1.776292 0.000000 5.721526 2.634955 4.535329 5.095467 2.798801 3.889363 2.185597 5.286890 4.753823 3.463848 2.511739 1.092107 6.300494 3.874238 3.219880 2.662235 2.147413 3.417672 3.920068 3.459029 4.010263 5.123897 3.630482 4.398220 3.738771 5.264239 6.374059 5.596052 4.968840 0.000000 6.823383 8.929303 8.694521 2.122086 4.635487 3.400607 5.408209 2.665241 4.033555 5.143725 5.755571 6.710668 1.104987 6.311449 6.640030 6.284056 7.632493 7.466775 7.828085 7.510078 8.199418 8.924315 4.474365 3.545926 3.848855 3.162118 2.289192 4.535662 4.102219 7.187893 0.000000 6.782817 8.147866 8.168578 2.184019 4.323653 2.804499 4.990025 2.802678 4.300730 4.959027 5.302885 6.073325 1.119280 6.034772 6.459812 5.460106 6.976569 6.968284 7.552966 6.694038 7.637953 8.849000 4.602882 2.937282 2.750886 2.718127 2.976076 4.941746 4.682227 6.452930 1.797802 0.000000 7.602754 8.615879 8.934595 2.121886 4.017093 2.664114 5.149341 3.400313 4.634732 5.370762 4.736577 6.303865 1.104629 6.669757 5.633908 5.039927 7.439942 7.609865 6.634617 6.115898 6.830031 7.793304 4.035410 2.265856 3.197366 3.830180 3.563597 5.443449 4.594068 6.516804 1.787912 1.798227 0.000000 7.096313 5.960345 7.138346 4.780414 2.730366 4.047389 3.538654 5.476657 4.873197 4.510521 2.171408 3.963542 5.959143 5.562090 1.098279 3.429416 5.155153 5.866648 2.174685 3.905074 3.429693 2.750084 2.353451 4.090141 4.838590 6.153667 6.249167 5.809835 4.240503 3.747603 6.596371 6.690911 5.810995 0.000000 7.290596 5.180233 6.808815 4.249392 2.797438 2.776524 3.415302 5.071062 5.364591 4.665744 2.185111 3.393214 4.888628 5.574072 3.434887 1.096236 4.602949 5.586521 3.941823 2.173488 3.440534 5.461061 3.804710 2.630946 2.474623 4.996834 6.086903 6.396833 5.564673 2.867213 5.964989 4.874766 4.761588 4.341347 0.000000 9.468833 6.307716 8.518393 6.482656 4.750853 5.038742 5.435639 7.451255 7.610007 6.829201 3.447099 5.051013 7.026463 7.657235 3.902863 2.175050 6.169603 7.415145 3.448010 1.096062 2.177011 4.731494 5.542120 4.573912 4.939806 7.474967 8.439623 8.667184 7.618630 4.107704 8.091447 7.090714 6.624094 5.001133 2.497569 0.000000 10.331837 7.118266 9.385862 7.525462 5.470088 6.224222 6.250783 8.532691 8.378917 7.652130 3.940848 5.892540 8.255450 8.516702 3.432184 3.443521 7.021499 8.283626 2.179490 2.179259 1.096926 2.762801 5.878975 5.743761 6.506759 8.831891 9.465586 9.428985 8.083731 4.918708 9.201048 8.617389 7.762567 4.339117 4.342798 2.506565 0.000000 9.516906 7.745807 9.285707 7.037749 5.128332 6.265843 5.982018 7.904964 7.362041 7.015151 4.124870 6.130370 8.011099 7.984567 2.729588 4.882724 7.246264 8.119772 2.182198 4.602965 3.422064 1.104434 4.791483 5.994092 7.046031 8.609455 8.609771 8.268969 6.635195 5.622110 8.633134 8.780246 7.609591 2.523825 5.961576 5.552406 3.744240 0.000000 9.532221 6.874004 8.737051 7.801447 5.513607 6.813931 6.017400 8.522264 7.849636 7.164768 4.349089 5.749617 8.891247 7.899213 3.066699 4.860640 6.681178 7.722809 2.177290 4.360209 3.103346 1.107512 5.445461 6.672475 7.381294 9.065386 9.364025 8.735292 7.292930 5.075002 9.623637 9.520609 8.593896 3.155028 5.933805 5.200594 3.227546 1.780489 0.000000 10.645938 8.094813 10.037618 7.981783 5.963575 6.974389 6.820874 8.958459 8.561036 8.045638 4.634126 6.712073 8.836068 8.970911 3.434942 4.888289 7.830741 8.913084 2.181598 4.107782 2.712968 1.104222 5.914069 6.551317 7.585957 9.524895 9.755547 9.539137 7.971983 5.953404 9.591993 9.469594 8.329028 3.756469 5.963981 4.809810 2.502314 1.787536 1.781246 0.000000 5.028356 0.993393 2.184868 7.543698 5.800969 6.719831 4.416479 7.045037 6.176577 4.681674 6.031135 3.246301 8.785643 3.843153 6.585572 6.187184 1.960669 2.445315 7.237184 6.869157 7.362349 8.133561 6.444974 7.531226 6.294038 6.703947 8.005394 6.466960 6.721166 3.598062 9.500385 8.741919 9.328928 6.797108 6.096094 7.278052 8.090448 8.604408 7.712729 9.007652 0.000000 2.467567 3.712475 0.992359 7.114662 6.247944 6.905537 4.724770 6.067036 5.044324 3.991006 7.152819 4.416886 8.322717 2.585615 7.804157 7.695158 3.234548 1.983504 8.862588 8.760091 9.293609 9.750769 6.584915 7.957528 6.575120 5.706587 6.713040 4.778498 5.770806 5.352307 8.714228 8.303143 9.149303 7.682529 7.494214 9.338870 10.214163 9.903057 9.465333 10.768441 3.158898 0.000000 C18H20ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:22,13,20,21,16,9,8,15,12,6,19,11,10,7,5,17,14,18,1,4,2,3/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClOONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s1s10;s11;s11;s2s12;s3s14s17;s15;s16;s19s20;s19;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s15;s16;s20;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332645 0.1740922 0.1301412 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= 15576 NPrTT= 78336 LenC2= 13585 LenP2D= 42737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1361.51419230421 -1361.07903632466 0.435155979556 -1361.51552910692 -0.436492782263 -1361.70222846678 -0.186699359861 -1361.86577639139 -0.163547924612 -1361.88234851134 -0.016572119946 -1361.88761388812 -0.005265376782 -1361.88788549216 -0.000271604037 -1361.88798701358 -0.000101521427 -1361.88799139327 -0.000004379685 -1361.88807876642 -0.000087373149 -1361.88807909398 -0.000000327560 -1361.88807925790 -0.000000163926 -1361.88807962371 -0.000000365803 -1361.88807964882 -0.000000025116 -1361.88807965002 -0.000000001201 -1361.88807965016 -0.000000000139 -1361.88807965017 -0.000000000008 -1361.88807965019 -0.000000000020 -1361.88807965 19 1.356059461321e+03 -7.004041708816e+03 2.380624408567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419897. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.35D+02 8.41D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.20D+02 1.90D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 4.16D-01 5.93D-02. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.11D-04 1.66D-03. 81 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.55D-08 2.13D-05. 10 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 4.38D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.29D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.341 -14.175 218.378 -8.710 10.456 165.646 461.909 -35.904 383.331 -28.324 47.322 326.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4696.800S Sat Jul 8 11:29:42 2017 -100.72080 -18.80962 -18.78888 -13.98983 -9.97767 -9.96986 -9.96928 -9.92248 -9.92128 -9.91957 -9.91854 -9.91332 -9.91240 -9.91144 -9.91109 -9.90284 -9.90141 -9.90082 -9.89920 -9.89872 -9.89767 -9.89029 -9.19962 -7.02481 -7.01227 -7.01136 -0.99281 -0.96298 -0.84078 -0.81260 -0.78117 -0.76739 -0.72507 -0.71391 -0.69080 -0.66984 -0.66247 -0.64723 -0.61597 -0.59956 -0.59569 -0.56622 -0.54009 -0.53518 -0.52099 -0.50771 -0.50090 -0.47908 -0.44923 -0.44115 -0.43281 -0.42526 -0.40878 -0.40489 -0.39889 -0.39218 -0.39011 -0.38339 -0.37235 -0.37065 -0.36841 -0.35969 -0.35874 -0.34213 -0.34001 -0.33375 -0.32964 -0.32553 -0.32271 -0.31522 -0.31134 -0.30630 -0.30311 -0.30211 -0.29723 -0.28956 -0.28882 -0.28139 -0.26434 -0.22024 -0.21235 -0.20983 -0.18639 -0.16369 -0.04237 -0.03852 -0.03315 -0.03130 -0.02467 0.02742 0.06874 0.07921 0.08740 0.08980 0.09555 0.09871 0.09979 0.10582 0.11785 0.12138 0.12483 0.13019 0.13638 0.13822 0.14574 0.14835 0.14929 0.15576 0.16480 0.16569 0.17190 0.18060 0.18224 0.18462 0.18852 0.19044 0.19786 0.21030 0.21381 0.21655 0.22618 0.22874 0.23457 0.24736 0.24787 0.25478 0.25680 0.26536 0.27012 0.27497 0.28299 0.28915 0.29095 0.30982 0.31519 0.31665 0.32323 0.32831 0.33713 0.34415 0.34959 0.35375 0.35881 0.36497 0.36833 0.37529 0.37914 0.38441 0.38645 0.39144 0.39499 0.39859 0.40492 0.40817 0.41477 0.42271 0.43238 0.43651 0.44058 0.44964 0.45657 0.45832 0.46278 0.46533 0.48981 0.49988 0.50564 0.52174 0.52980 0.53946 0.54474 0.54859 0.55523 0.57117 0.58484 0.59706 0.59855 0.60775 0.62176 0.64085 0.64379 0.65134 0.65856 0.66441 0.67631 0.68427 0.71164 0.72716 0.73464 0.74029 0.74938 0.78111 0.78485 0.78760 0.80322 0.81445 0.84254 0.86003 0.87799 0.88388 0.89508 0.90798 0.92613 0.93652 0.94575 0.95890 0.97258 0.98508 0.99735 1.00037 1.01171 1.03361 1.05136 1.05850 1.07254 1.07390 1.08213 1.09469 1.09979 1.10308 1.12216 1.12700 1.13962 1.14762 1.15781 1.18070 1.18251 1.19618 1.22077 1.23642 1.26397 1.26671 1.30249 1.33811 1.38470 1.42143 1.45025 1.49464 1.52587 1.53989 1.72141 1.75805 5.86994 5.90183 5.93399 8.85387 22.27707 22.39367 22.53071 22.55505 22.56403 22.57327 22.58474 22.61128 22.62314 22.63237 22.66567 22.67611 22.69775 22.71659 22.72755 22.74899 22.79760 22.82640 31.54606 41.50425 41.52917 217.76302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O 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 H H H H H -0.084775 -0.428816 -0.459380 -0.060631 -0.299646 -0.440211 0.328745 -0.361231 -0.573403 0.447070 0.434472 -0.509019 -0.635242 -0.520688 -0.584098 -0.379754 0.138431 0.197467 0.435600 -0.245156 -0.404861 -0.815677 0.221621 0.227402 0.195808 0.196404 0.209793 0.235946 0.226773 0.285110 0.224290 0.190939 0.228164 0.237771 0.241363 0.223773 0.231213 0.225854 0.237239 0.222686 0.384640 0.374013 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 Cl O O N C C C C C C C C C C C C C C C C C C -0.084775 -0.044176 -0.085367 -0.060631 -0.078025 -0.017001 0.328745 0.044966 -0.110684 0.447070 0.434472 -0.223909 0.008151 -0.520688 -0.346328 -0.138390 0.138431 0.197467 0.435600 -0.021383 -0.173647 -0.129897 0.00000 -1.10385443e-01 5.11793358e-01 4.47935492e-02 2.73341257e+02 -1.41751726e+01 2.18378221e+02 -8.71018150e+00 1.04563507e+01 1.65646378e+02 -36.4203 -8.6934 -7.4866 -1.7650 -0.0012 -0.0011 -0.0010 21.6364 34.9382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.3736 21.5652 34.9276 60.2096 66.5081 89.6291 120.3707 149.6486 155.0225 191.5607 197.9020 205.3582 222.5999 229.9853 235.9100 262.9895 280.2736 289.7397 306.0078 330.7429 351.8413 364.7658 378.8919 394.0842 407.8529 430.9249 461.4083 464.0542 473.0455 503.0083 512.5737 525.6785 559.1277 585.3523 596.4935 649.7876 659.6297 686.3676 712.3923 736.3959 744.6686 782.1054 808.5328 810.0409 853.3955 892.2906 899.0235 912.7805 919.8284 936.8952 946.9729 982.6924 989.0421 991.6660 993.5295 1027.0856 1047.5604 1050.8008 1061.0993 1081.8566 1099.6004 1112.2254 1123.4704 1132.3962 1171.4571 1173.5145 1184.8293 1185.8617 1197.5605 1208.8560 1225.6532 1253.6816 1259.6691 1278.7992 1291.2455 1309.4039 1317.7073 1319.7265 1351.1432 1352.4904 1374.4519 1377.3514 1389.9075 1397.0240 1429.1217 1429.9450 1432.0083 1457.2677 1463.2825 1466.5472 1471.9198 1472.9644 1475.9166 1484.6258 1485.2508 1490.8406 1586.5499 1596.8673 1616.2772 1629.8590 2846.3111 2850.5425 2869.2107 2974.9710 2976.0408 2989.7743 3017.2137 3018.4497 3034.5513 3056.1968 3070.6888 3077.3572 3084.0943 3109.2042 3117.9186 3130.2674 3152.1317 3179.3634 3528.3268 3530.9896 1.0111 4.2337 6.8342 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