Gaussian 09 GINC-KIMIK2074 CBGUSER 000266019 EM64L-G09RevD.01 4-Mar-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 456.2969999999998 0 1 AuxInfo=1/0/N:22,23,21,12,13,14,15,16,17,18,19,20,1,2,3,4,5,6,7,10,11,8,9/E:(1,2)(6,7)(8,9)(14,15)(16,17)(22,23)/CRV:3.3,21.1/rA:28ClClClClClClClOOOO1CCCCCCCCCC3CCHHHHH/rB:;;;;;;;;;;;s1s12;s2s12;s3s12;s4s13s14;s5s13s15;s6s14s15;s7s16s17;s8s9s18s19;s10s11s12;s8;s9s22;s22;s22;s23;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12153.inp" -scrdir="/scratch/" chk=000266019.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 000266019 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 35 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 22 22 22 23 23 13 14 15 16 17 18 19 20 22 20 23 21 28 21 13 14 15 21 16 17 16 18 17 18 19 19 20 20 23 24 25 26 27 1.6813 1.6924 1.6909 1.6907 1.6914 1.7057 1.7067 1.4096 1.4573 1.4094 1.4573 1.3722 0.9987 1.2048 1.5589 1.5779 1.5761 1.4763 1.5789 1.5796 1.5932 1.5756 1.5937 1.5755 1.576 1.5754 1.5608 1.5601 1.5296 1.1035 1.1036 1.1035 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 13 13 13 14 14 15 1 1 1 12 12 16 2 2 2 12 12 16 3 3 3 12 12 17 4 4 4 13 13 14 5 5 5 13 13 15 6 6 6 14 14 15 7 7 7 16 16 17 8 8 8 9 9 18 10 10 11 8 8 8 23 23 24 9 9 9 22 22 26 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 28 14 15 21 15 21 21 12 16 17 16 17 17 12 16 18 16 18 18 12 17 18 17 18 18 13 14 19 14 19 19 13 15 19 15 19 19 14 15 20 15 20 20 16 17 20 17 20 20 9 18 19 18 19 19 11 12 12 23 24 25 24 25 25 22 26 27 26 27 27 109.952 109.9482 112.5295 90.4524 90.5915 125.0385 87.6363 125.1989 126.47 124.1532 126.0751 126.0722 90.7942 90.6709 87.8375 122.8997 120.3484 121.836 89.5789 90.7549 103.7914 122.6139 120.5044 121.9496 89.5348 90.8274 103.7089 124.6561 119.9399 121.4355 89.1743 90.5663 103.5042 124.539 119.9826 121.4202 89.2024 90.5611 103.5762 119.1006 119.2584 115.1386 87.7383 105.845 105.9177 118.9702 119.003 115.1471 88.0865 105.9417 105.9406 109.405 112.4522 112.5662 112.6013 112.457 96.9693 121.1284 109.6056 129.2659 105.338 105.216 105.2314 114.5403 114.528 110.9094 105.3433 105.1266 105.3155 114.565 114.503 110.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 22 22 22 20 20 20 23 23 23 20 20 20 28 28 14 14 14 15 15 15 21 21 21 13 13 13 15 15 15 21 21 21 13 13 13 14 14 14 21 21 21 13 13 14 14 15 15 1 1 1 12 12 12 17 17 17 1 1 1 12 12 12 16 16 16 2 2 2 12 12 12 18 18 18 2 2 2 12 12 12 16 16 16 3 3 3 12 12 12 18 18 18 3 3 3 12 12 12 17 17 17 4 4 4 13 13 13 14 14 14 5 5 5 13 13 13 15 15 15 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 24 24 24 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 22 22 22 20 20 20 23 23 23 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 9 18 19 23 24 25 8 18 19 22 26 27 11 12 1 16 17 1 16 17 1 16 17 2 16 18 2 16 18 2 16 18 3 17 18 3 17 18 3 17 18 10 11 10 11 10 11 4 14 19 4 14 19 4 14 19 5 15 19 5 15 19 5 15 19 4 13 19 4 13 19 4 13 19 6 15 20 6 15 20 6 15 20 5 13 19 5 13 19 5 13 19 6 14 20 6 14 20 6 14 20 7 17 20 7 17 20 7 17 20 7 16 20 7 16 20 7 16 20 8 9 19 8 9 19 8 9 19 8 9 18 8 9 18 8 9 18 9 26 27 9 26 27 9 26 27 -0.4631 125.4421 -126.2633 -0.2775 -121.6716 121.1101 1.0607 -124.759 126.9235 -1.1905 -122.5719 120.212 -0.3665 179.7685 -136.2122 -0.0723 87.7742 136.147 -87.7131 0.1334 -1.0126 135.1273 -137.0262 126.7289 0.0716 -103.7156 -142.6977 90.645 -13.1423 -8.3584 -135.0158 121.197 -126.8197 -0.1322 103.5717 142.7519 -90.5606 13.1433 9.3677 136.0552 -120.2408 139.956 -39.8948 -99.6176 80.5316 17.6812 -162.1696 8.2384 134.8823 -121.6199 -126.5723 0.0716 103.5695 142.7863 -90.5699 12.928 -8.1466 -134.8124 121.6174 126.5338 -0.1319 -103.7021 -142.6967 90.6376 -12.9326 1.6276 -128.7627 140.8532 130.3196 -0.0707 -90.4548 -139.0065 90.6033 0.2192 20.9714 143.5062 -110.5853 -109.3887 13.1461 119.0546 160.8596 -76.6056 29.3029 -1.7805 128.5048 -141.1105 -130.1548 0.1305 90.5151 139.1069 -90.6078 -0.2231 -20.8772 -143.2735 110.8907 109.234 -13.1623 -118.9981 -161.043 76.5607 -29.275 -22.8117 -145.2244 108.7395 109.4519 -12.9608 -118.9969 -161.2613 76.326 -29.7101 22.6691 145.0531 -108.9097 -109.429 12.955 118.9922 161.256 -76.3599 29.6772 -61.9155 62.2388 -179.8739 71.844 -164.0017 -46.1144 164.0381 -71.8075 46.0797 62.146 -61.9847 -179.9848 -71.5286 164.3407 46.3406 -164.1349 71.7345 -46.2656 0.8761 115.8968 -114.3419 115.9893 -128.99 0.7713 -114.2494 0.7713 130.5325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 74411 LenC2= 12925 LenP2D= 38561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.37D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00413 0.01078 0.01391 0.01915 0.02099 0.02423 0.02872 0.02996 0.03266 0.03328 0.03794 0.04037 0.04201 0.04517 0.04571 0.04757 0.04822 0.04973 0.05189 0.05403 0.05761 0.06068 0.06231 0.06447 0.06734 0.07291 0.07553 0.07687 0.07887 0.08870 0.09218 0.10163 0.10365 0.10999 0.11203 0.11473 0.11678 0.11755 0.12081 0.12813 0.13086 0.13115 0.15735 0.16989 0.17950 0.19962 0.20494 0.20554 0.21019 0.22246 0.22779 0.23421 0.24658 0.24957 0.25197 0.25507 0.26073 0.27052 0.28411 0.33293 0.33313 0.33333 0.33394 0.34885 0.34994 0.35643 0.35733 0.36778 0.36924 0.36994 0.38017 0.38749 0.40871 0.43655 0.48463 0.51864 1.02679 RFO step: Lambda=-3.87805183D-07. 1 2 3 0.00131070 0.00000193 0.00000000 0.00001900 0.00001894 0.00001894 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.38641 3.40641 3.40643 3.39847 3.39796 3.42774 3.42958 2.73456 2.81806 2.73204 2.81704 2.63463 1.88182 2.35536 2.97898 3.01898 3.01978 2.82180 2.99978 2.99950 3.03501 2.98146 3.03376 2.98361 2.98779 2.98724 2.94340 2.93793 2.90710 2.07889 2.08654 2.07869 2.08629 1.86597 1.86181 1.91991 1.57071 1.56903 2.23472 1.48702 2.19153 2.18827 2.22763 2.17227 2.17246 1.58951 1.59075 1.50556 2.15986 2.08397 2.11752 1.56436 1.61906 1.79679 2.15897 2.08388 2.11467 1.56562 1.61804 1.80164 2.16027 2.09194 2.11859 1.55855 1.60817 1.79962 2.16070 2.09366 2.12030 1.55766 1.60846 1.79509 2.06364 2.05920 2.02258 1.50986 1.87116 1.86712 2.05467 2.05841 2.02916 1.51318 1.86655 1.87057 1.90242 1.94128 1.99407 1.99691 1.94297 1.68068 2.16331 1.91307 2.20681 1.79292 1.86221 1.90759 1.99239 1.96166 1.93721 1.79068 1.86069 1.90872 1.99362 1.96123 1.93870 0.16924 2.38693 -2.01655 -0.47925 -2.58027 1.60698 0.22735 -1.95829 2.44260 -0.51402 -2.61471 1.57104 0.00016 3.14144 -2.39558 -0.00780 1.49811 2.40059 -1.49482 0.01109 0.00597 2.39375 -2.38353 2.20483 0.00770 -1.78904 -2.50933 1.57674 -0.22001 -0.22539 -2.42251 2.06393 -2.20858 -0.01096 1.79069 2.50375 -1.58182 0.21983 0.21713 2.41475 -2.06679 -3.12934 0.01194 -0.96500 2.17627 0.99729 -2.14463 0.22916 2.43201 -2.05184 -2.19510 0.00775 1.80709 2.49851 -1.58182 0.21751 -0.23221 -2.43677 2.05164 2.19352 -0.01104 -1.80581 -2.50141 1.57721 -0.21756 -0.00775 -2.26531 2.41156 2.24990 -0.00765 -1.61397 -2.41444 1.61119 0.00487 0.44629 2.54164 -1.87927 -1.87300 0.22234 2.08461 2.83489 -1.35295 0.50933 0.01009 2.26832 -2.40843 -2.24733 0.01089 1.61733 2.41775 -1.60722 -0.00078 -0.43828 -2.53771 1.87909 1.87716 -0.22227 -2.08865 -2.82944 1.35431 -0.51207 -0.43515 -2.52937 1.88708 1.87590 -0.21832 -2.08506 -2.84037 1.34860 -0.51814 0.44047 2.53125 -1.88927 -1.87244 0.21834 2.08100 2.84483 -1.34757 0.51509 -1.06876 1.09628 3.13593 1.27863 -2.83951 -0.79987 2.87734 -1.24081 0.79884 1.10003 -1.06418 3.13672 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0.00019 0.00007 -0.00012 -0.00012 -0.00024 -0.00043 -0.00025 -0.00017 -0.00008 0.00024 0.00032 0.00041 0.00025 0.00034 0.00043 0.00002 -0.00012 0.00008 0.00009 -0.00006 0.00015 0.00008 -0.00007 0.00014 -0.00062 -0.00030 -0.00024 -0.00069 -0.00037 -0.00031 -0.00058 -0.00026 -0.00020 -0.00012 0.00013 0.00007 0.00009 0.00034 0.00028 0.00011 0.00036 0.00030 0.00029 -0.00011 0.00004 0.00005 -0.00035 -0.00019 0.00018 -0.00022 -0.00006 0.00001 0.00026 0.00037 -0.00046 -0.00021 -0.00010 -0.00029 -0.00004 0.00007 -0.00033 -0.00063 -0.00010 -0.00029 -0.00059 -0.00006 -0.00023 -0.00052 0.00000 -0.00425 -0.00379 -0.00419 -0.00373 -0.00328 -0.00367 -0.00387 -0.00341 -0.00381 3.38641 3.40624 3.40648 3.39825 3.39778 3.42778 3.42959 2.73406 2.81829 2.73213 2.81742 2.63452 1.88179 2.35532 2.97889 3.01953 3.01970 2.82180 2.99971 2.99956 3.03483 2.98153 3.03388 2.98345 2.98793 2.98708 2.94352 2.93818 2.90725 2.07888 2.08642 2.07866 2.08623 1.86671 1.86236 1.92008 1.57045 1.56897 2.23513 1.48702 2.19095 2.18864 2.22741 2.17227 2.17252 1.58974 1.59088 1.50542 2.15965 2.08409 2.11762 1.56440 1.61875 1.79699 2.15888 2.08378 2.11476 1.56573 1.61802 1.80166 2.16035 2.09199 2.11848 1.55853 1.60836 1.79946 2.16070 2.09361 2.12033 1.55748 1.60870 1.79504 2.06327 2.05926 2.02278 1.51004 1.87105 1.86716 2.05441 2.05831 2.02933 1.51304 1.86674 1.87066 1.90266 1.94167 1.99370 1.99641 1.94330 1.68052 2.16337 1.91306 2.20676 1.79359 1.86239 1.90696 1.99219 1.96160 1.93727 1.79153 1.86085 1.90819 1.99310 1.96138 1.93864 0.16826 2.38577 -2.01788 -0.47606 -2.57725 1.61017 0.22560 -1.96038 2.44079 -0.51037 -2.61093 1.57507 -0.00016 3.14152 -2.39557 -0.00772 1.49806 2.40059 -1.49474 0.01104 0.00513 2.39298 -2.38443 2.20484 0.00763 -1.78931 -2.50935 1.57662 -0.22032 -0.22521 -2.42243 2.06382 -2.20844 -0.01091 1.79077 2.50414 -1.58151 0.22017 0.21810 2.41564 -2.06587 -3.13236 0.00932 -0.96878 2.17290 0.99329 -2.14822 0.22891 2.43185 -2.05217 -2.19526 0.00768 1.80685 2.49823 -1.58201 0.21716 -0.23223 -2.43658 2.05189 2.19337 -0.01099 -1.80569 -2.50135 1.57749 -0.21722 -0.00739 -2.26506 2.41161 2.25009 -0.00758 -1.61409 -2.41456 1.61095 0.00444 0.44604 2.54147 -1.87935 -1.87277 0.22267 2.08503 2.83514 -1.35261 0.50975 0.01012 2.26819 -2.40835 -2.24724 0.01083 1.61748 2.41782 -1.60728 -0.00064 -0.43890 -2.53802 1.87885 1.87647 -0.22265 -2.08896 -2.83002 1.35405 -0.51227 -0.43527 -2.52923 1.88715 1.87599 -0.21798 -2.08478 -2.84026 1.34897 -0.51784 0.44076 2.53114 -1.88922 -1.87239 0.21799 2.08081 2.84501 -1.34779 0.51503 -1.06875 1.09654 3.13629 1.27817 -2.83972 -0.79997 2.87705 -1.24084 0.79891 1.09970 -1.06481 3.13662 -1.23620 2.88247 0.80072 -2.83811 1.28057 -0.80119 0.59662 2.60325 -1.45137 2.60590 -1.67065 0.55792 -1.45121 0.55542 2.78399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000026 0.008725 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.379095e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 22 22 22 23 23 13 14 15 16 17 18 19 20 22 20 23 21 28 21 13 14 15 21 16 17 16 18 17 18 19 19 20 20 23 24 25 26 27 1.792 1.8026 1.8026 1.7984 1.7981 1.8139 1.8149 1.4471 1.4913 1.4457 1.4907 1.3942 0.9958 1.2464 1.5764 1.5976 1.598 1.4932 1.5874 1.5873 1.6061 1.5777 1.6054 1.5789 1.5811 1.5808 1.5576 1.5547 1.5384 1.1001 1.1042 1.1 1.104 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 20 20 21 13 13 13 14 14 15 1 1 1 12 12 16 2 2 2 12 12 16 3 3 3 12 12 17 4 4 4 13 13 14 5 5 5 13 13 15 6 6 6 14 14 15 7 7 7 16 16 17 8 8 8 9 9 18 10 10 11 8 8 8 23 23 24 9 9 9 22 22 26 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 28 14 15 21 15 21 21 12 16 17 16 17 17 12 16 18 16 18 18 12 17 18 17 18 18 13 14 19 14 19 19 13 15 19 15 19 19 14 15 20 15 20 20 16 17 20 17 20 20 9 18 19 18 19 19 11 12 12 23 24 25 24 25 25 22 26 27 26 27 27 106.9121 106.674 110.0029 89.9949 89.8989 128.04 85.2001 125.5654 125.3783 127.6339 124.4616 124.4726 91.0724 91.1433 86.2622 123.7507 119.4029 121.3247 89.6311 92.7655 102.9484 123.6996 119.3975 121.1619 89.7033 92.7067 103.2263 123.7742 119.8592 121.3862 89.2982 92.1414 103.1108 123.7989 119.9581 121.4841 89.2475 92.1581 102.8513 118.2381 117.9834 115.8854 86.5086 107.2097 106.9783 117.7239 117.9381 116.2626 86.6987 106.9454 107.1757 109.0005 111.2271 114.2517 114.4143 111.3242 96.296 123.9483 109.611 126.4406 102.727 106.6969 109.2969 114.1554 112.3946 110.994 102.5984 106.6097 109.3616 114.226 112.3701 111.0791 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 22 22 22 20 20 20 23 23 23 20 20 20 28 28 14 14 14 15 15 15 21 21 21 13 13 13 15 15 15 21 21 21 13 13 13 14 14 14 21 21 21 13 13 14 14 15 15 1 1 1 12 12 12 17 17 17 1 1 1 12 12 12 16 16 16 2 2 2 12 12 12 18 18 18 2 2 2 12 12 12 16 16 16 3 3 3 12 12 12 18 18 18 3 3 3 12 12 12 17 17 17 4 4 4 13 13 13 14 14 14 5 5 5 13 13 13 15 15 15 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 24 24 24 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 20 20 20 22 22 22 20 20 20 23 23 23 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 9 18 19 23 24 25 8 18 19 22 26 27 11 12 1 16 17 1 16 17 1 16 17 2 16 18 2 16 18 2 16 18 3 17 18 3 17 18 3 17 18 10 11 10 11 10 11 4 14 19 4 14 19 4 14 19 5 15 19 5 15 19 5 15 19 4 13 19 4 13 19 4 13 19 6 15 20 6 15 20 6 15 20 5 13 19 5 13 19 5 13 19 6 14 20 6 14 20 6 14 20 7 17 20 7 17 20 7 17 20 7 16 20 7 16 20 7 16 20 8 9 19 8 9 19 8 9 19 8 9 18 8 9 18 8 9 18 9 26 27 9 26 27 9 26 9.6967 136.7613 -115.5397 -27.4587 -147.8388 92.0732 13.0262 -112.202 139.9506 -29.4513 -149.8116 90.0137 0.0092 179.9914 -137.2564 -0.4466 85.8356 137.5435 -85.6468 0.6355 0.3418 137.1516 -136.5662 126.3272 0.4414 -102.5044 -143.7738 90.3404 -12.6054 -12.9138 -138.7996 118.2546 -126.5421 -0.6282 102.5989 143.4546 -90.6316 12.5955 12.4409 138.3548 -118.4181 -179.2977 0.6839 -55.2905 124.6911 57.1403 -122.8781 13.1297 139.3439 -117.562 -125.7699 0.4443 103.5385 143.1542 -90.6316 12.4626 -13.3046 -139.6169 117.5505 125.6796 -0.6326 -103.4653 -143.3202 90.3676 -12.465 -0.4443 -129.7924 138.1722 128.9098 -0.4384 -92.4737 -138.3373 92.3145 0.2791 25.5706 145.6251 -107.6745 -107.3153 12.7393 119.4396 162.4274 -77.5181 29.1823 0.5783 129.9649 -137.9931 -128.7627 0.624 92.6659 138.5266 -92.0868 -0.0448 -25.1115 -145.4002 107.664 107.5534 -12.7352 -119.671 -162.115 77.5963 -29.3395 -24.9323 -144.922 108.1216 107.4811 -12.5086 -119.465 -162.741 77.2694 -29.6871 25.2372 145.0302 -108.247 -107.283 12.5099 119.2328 162.9968 -77.2102 29.5126 -61.2355 62.8123 179.6754 73.2601 -162.6922 -45.8291 164.8593 -71.0929 45.7702 63.027 -60.9732 179.7209 -70.8128 165.187 45.8811 -162.5987 73.4011 -45.9048 34.4271 149.3725 -82.9171 149.5211 -95.5335 32.1769 -82.9269 32.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 456.2969999999998 AuxInfo=1/0/N:22,23,21,12,13,14,15,16,17,18,19,20,1,2,3,4,5,6,7,10,11,8,9/E:(1,2)(6,7)(8,9)(14,15)(16,17)(22,23)/CRV:3.3,21.1/rA:28ClClClClClClClOOOO1CCCCCCCCCC3CCHHHHH/rB:;;;;;;;;;;;s1s12;s2s12;s3s12;s4s13s14;s5s13s15;s6s14s15;s7s16s17;s8s9s18s19;s10s11s12;s8;s9s22;s22;s22;s23;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859715 0.000000 4.857133 5.084824 0.000000 3.536028 3.292431 6.073054 0.000000 3.534080 6.073768 3.297545 5.119035 0.000000 6.177719 3.341047 3.346527 5.388506 5.393115 0.000000 4.391184 5.410049 5.413712 3.335684 3.335300 5.469992 0.000000 5.827908 3.739788 5.072820 3.704348 5.051922 3.187611 3.192168 0.000000 5.827976 5.070656 3.749869 5.049206 3.706639 3.193406 3.188496 2.300733 0.000000 4.513452 4.069482 2.860945 5.879959 5.118053 4.006362 6.750425 6.090114 5.775672 0.000000 3.371907 3.766184 4.534591 4.920038 5.539006 5.311482 6.660333 6.484284 6.707356 2.245863 0.000000 2.863516 2.873167 2.866324 3.675717 3.673411 3.486726 4.547659 4.289909 4.290957 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1.575978 1.575425 2.336864 0.000000 4.943133 3.770613 3.774567 3.748664 3.750202 2.758154 2.758572 1.409573 1.409390 5.124848 5.710074 3.336974 3.334686 2.502262 2.503386 2.503668 2.503207 1.560771 1.560133 0.000000 3.355441 3.360467 3.379974 4.714296 4.732915 4.244332 5.982436 5.628043 5.637606 1.372193 1.204840 1.476347 2.693032 2.712025 2.725741 3.543381 3.553936 3.450702 4.415850 4.741820 0.000000 7.109516 5.072469 5.795411 5.041501 5.769345 3.826496 3.843982 1.457275 2.375475 7.208477 7.837965 5.570806 5.571376 4.408312 4.773702 4.411637 4.776742 3.537408 3.544614 2.347856 6.906883 0.000000 7.112862 5.785883 5.077262 5.769609 5.049528 3.819406 3.852027 2.375374 1.457299 7.028689 7.958972 5.569188 5.573523 4.770360 4.408086 4.778576 4.414474 3.533482 3.548397 2.347672 6.908549 1.529561 0.000000 7.835993 5.105849 6.217702 5.628406 6.657142 3.714742 4.885174 2.045845 3.138865 7.433293 8.161197 6.014765 6.245738 4.750998 5.287546 5.048544 5.557017 3.884053 4.402059 3.055225 7.232940 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0.000000 5.101581 5.294735 0.000000 3.617236 3.386441 6.279387 0.000000 3.618277 6.283829 3.388216 5.285379 0.000000 6.425180 3.444287 3.431992 5.574213 5.574075 0.000000 4.435026 5.570924 5.571085 3.430398 3.439798 5.680969 0.000000 5.979880 3.775594 5.166424 3.816797 5.204274 3.258914 3.340147 0.000000 5.954697 5.200535 3.816058 5.167699 3.787527 3.334369 3.263411 2.355079 0.000000 4.960739 3.482960 3.503220 5.707173 5.719026 3.724084 6.941460 5.859710 5.914358 0.000000 3.395310 4.389854 4.366299 5.324185 5.300039 5.544398 6.780936 6.766184 6.779926 2.331976 0.000000 3.024275 3.000251 2.999912 3.784227 3.784577 3.596262 4.678214 4.374496 4.393584 2.360287 2.448323 0.000000 1.792009 3.779569 3.779595 2.988007 2.987979 4.664610 3.577976 4.371262 4.357400 3.889344 3.213896 1.576406 0.000000 3.876566 1.802596 3.833171 2.947819 4.488455 2.913320 4.196344 3.068169 3.829795 3.134354 3.765727 1.597576 2.244294 0.000000 3.876992 3.835445 1.802605 4.483479 2.948488 2.910414 4.194507 3.807452 3.093453 3.145887 3.754902 1.597997 2.242714 2.163009 0.000000 2.991742 2.944728 4.487638 1.798390 3.835213 4.193941 2.909167 3.086745 3.807544 4.421588 4.305245 2.258013 1.587417 1.606056 2.694092 0.000000 2.991760 4.492653 2.944097 3.834285 1.798124 4.194950 2.912182 3.829789 3.069360 4.429254 4.293927 2.259274 1.587265 2.699611 1.605394 2.170435 0.000000 4.764989 2.948843 2.947478 4.065789 4.072233 1.813883 4.059380 2.480363 2.525415 3.559439 4.656833 2.298844 2.974057 1.577723 1.578860 2.490822 2.495987 0.000000 3.730685 4.069623 4.063834 2.948844 2.949763 4.055214 1.814855 2.521742 2.478281 5.167066 5.286660 2.992553 2.281938 2.496236 2.490997 1.581071 1.580779 2.318236 0.000000 5.062924 3.851080 3.846156 3.848985 3.854639 2.860613 2.864909 1.447067 1.445731 5.071846 5.849689 3.401441 3.381090 2.523774 2.520930 2.519857 2.523368 1.557582 1.554684 0.000000 3.599004 3.492404 3.486492 4.862138 4.855772 4.298180 6.139524 5.707339 5.735282 1.394185 1.246403 1.493230 2.759681 2.749001 2.747070 3.608463 3.606093 3.497711 4.484114 4.804998 0.000000 7.167940 5.217252 5.904742 5.077533 5.792102 4.068197 3.765013 1.491251 2.364150 7.125629 8.114835 5.680898 5.601176 4.499835 4.834719 4.418375 4.765417 3.624784 3.483738 2.360793 7.035180 0.000000 7.290994 5.754903 5.038037 5.923489 5.244055 3.691877 4.126420 2.366688 1.490714 6.900600 8.015428 5.599971 5.661852 4.743003 4.397800 4.837504 4.503868 3.452261 3.640161 2.355656 6.900621 1.538369 0.000000 8.038865 5.436843 6.655162 5.657441 6.845781 4.320139 4.773420 2.092064 3.315765 7.586627 8.759745 6.373344 6.441771 5.057616 5.621764 5.165405 5.725542 4.250809 4.440726 3.234556 7.640524 1.100101 2.227527 0.000000 7.208867 5.846662 6.521807 5.041824 5.821629 5.055743 3.300925 2.128670 2.830267 7.858032 8.595576 6.172090 5.811739 5.046133 5.373169 4.610853 4.973203 4.336520 3.575807 2.879642 7.601000 1.104150 2.209071 1.816517 0.000000 7.907992 6.817491 5.624402 6.694987 5.491383 4.698420 4.407204 3.317786 2.090377 7.836541 8.856404 6.457283 6.378234 5.716625 5.159314 5.645014 5.083308 4.418696 4.286268 3.237463 7.781584 2.228296 1.099993 2.856778 2.474248 0.000000 7.830311 5.748826 4.960994 6.512567 5.842438 3.185712 5.094748 2.832434 2.128926 6.696370 8.099936 5.764678 6.112695 4.912127 4.549073 5.342372 5.014339 3.508323 4.324664 2.857193 6.918508 2.208665 1.104017 2.473263 3.114565 1.817245 0.000000 5.533209 4.203611 4.217609 6.498630 6.505937 4.576672 7.884746 6.833665 6.888113 0.995815 2.432852 3.238258 4.689764 4.071822 4.079859 5.316863 5.321914 4.550777 6.129129 6.067490 1.971096 8.102595 7.864437 8.531148 8.847381 8.796317 7.614198 0.000000 0.2036906 0.1805192 0.1637310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 74411 LenC2= 12805 LenP2D= 38035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.28D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3979.62647942991 -3979.56896616325 0.057513266661 -3979.74092143169 -0.171955268449 -3979.62868763491 0.112233796789 -3979.87124053055 -0.242552895648 -3979.87486509274 -0.003624562187 -3979.87599914241 -0.001134049672 -3979.87614864525 -0.000149502839 -3979.87616006026 -0.000011415012 -3979.87664864101 -0.000488580742 -3979.87665028391 -0.000001642900 -3979.87664883026 0.000001453644 -3979.87665094439 -0.000002114132 -3979.87665102034 -0.000000075941 -3979.87665102270 -0.000000002368 -3979.87665102301 -0.000000000309 -3979.87665102292 0.000000000096 -3979.87665102292 -0.000000000007 -3979.87665102 18 3.969738869865e+03 -1.670149518506e+04 5.116250935362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285006 IEndB= 285006 NGot= 402653184 MDV= 402472731 LenX= 402472731 LenY= 402384674 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. -1.45354001e+00 -8.60681655e-01 2.57022036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.037443691 0.046532218 0.004929470 0.007739446 -0.020262581 -0.051567243 0.003158238 -0.030006353 0.048620615 -0.004029760 0.033493108 -0.043382627 -0.001512663 0.022142309 0.050114903 -0.007677008 -0.052143646 -0.006204786 -0.029845873 0.043438551 0.005956310 0.007845789 0.004235275 -0.016818749 0.008863958 0.000595597 0.016859139 0.000048208 -0.025771430 0.011992380 0.048118686 0.036686458 -0.038810400 0.004943821 0.001465927 0.003467340 -0.023578250 -0.032817465 -0.005681874 -0.006153284 0.011936899 0.044370248 -0.004167360 0.019531905 -0.041396349 -0.000199559 -0.022969247 0.040119229 -0.001001335 -0.013800472 -0.044875802 -0.003852590 0.048278126 0.006181757 0.018370496 -0.045138757 -0.006311994 0.022688927 0.004988006 0.000213297 -0.032200650 -0.024012914 0.024788201 -0.009991462 -0.000151444 -0.015874480 -0.009146592 -0.004624748 0.015682385 -0.006178880 -0.000107801 0.003500153 -0.005310228 -0.003473365 0.002954425 -0.005505208 -0.002859650 -0.003473116 -0.006211467 0.000600138 -0.003123377 -0.002659090 0.004215356 -0.002229050 0.052143646 0.023693441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3979.92777822834 -3979.92855697014 -0.000778741804 -3979.92855013841 0.000006831738 -3979.92856657955 -0.000016441148 -3979.92900480037 -0.000438220819 -3979.92900211131 0.000002689061 -3979.92900616602 -0.000004054714 -3979.92900729747 -0.000001131444 -3979.92900745577 -0.000000158306 -3979.92900746425 -0.000000008475 -3979.92900746463 -0.000000000377 -3979.92900746471 -0.000000000084 -3979.92900746467 0.000000000043 -3979.92900746 13 3.967737111421e+03 -1.651779093582e+04 5.025525809694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285006 IEndB= 285006 NGot= 402653184 MDV= 402472731 LenX= 402472731 LenY= 402384674 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.732445 -100.731938 -100.730719 -100.730576 -100.730065 -100.729831 -100.727941 -18.834217 -18.813209 -18.812330 -18.794658 -10.069644 -10.057257 -10.031262 -10.031107 -10.025437 -10.025402 -10.020341 -10.019712 -10.019580 -9.991372 -9.982352 -9.982246 -9.211227 -9.210710 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0.00111 -0.03497 0.02822 -0.00215 -0.06107 -0.00722 -0.04727 0.03861 0.01837 -0.00019 -0.04892 -0.00036 0.06436 0.01731 0.00149 -0.01374 -0.05983 -0.00276 -0.04226 0.02428 0.03479 -0.00064 -0.02659 -0.01088 -0.01668 -0.01008 0.00024 -0.01243 -0.00923 -0.00258 0.01002 0.00435 -0.00002 -0.01099 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22397 0.97565 1.00778 1.10441 0.90848 1.79486 1.78900 1.80308 0.22749 0.22812 0.22692 0.82786 0.75141 0.93185 0.77171 0.67417 0.93111 0.74386 1.22397 0.97549 1.00841 1.10096 0.91697 1.80260 1.79928 1.78507 0.22693 0.22717 0.22852 0.92578 0.88423 0.70058 0.92791 0.84682 0.59190 0.74386 1.22397 0.97547 1.00845 1.10086 0.91656 1.80252 1.79739 1.78705 0.22695 0.22735 0.22833 0.92459 0.85974 0.72626 0.92732 0.81327 0.62622 0.74386 1.22397 0.97539 1.00866 1.10074 0.91731 1.80322 1.79657 1.78717 0.22691 0.22743 0.22833 0.93364 0.84902 0.72796 0.93403 0.80373 0.62407 0.74386 1.22397 0.97540 1.00863 1.10084 0.91736 1.80327 1.79850 1.78518 0.22690 0.22725 0.22852 0.93438 0.87406 0.70226 0.93457 0.83804 0.58846 0.74385 1.22398 0.97537 1.00866 1.09864 0.91117 1.80260 1.78089 1.80348 0.22690 0.22914 0.22697 0.92618 0.64434 0.93609 0.92061 0.51501 0.93955 0.74385 1.22398 0.97533 1.00879 1.09843 0.90927 1.79518 1.78825 1.80353 0.22770 0.22841 0.22697 0.82948 0.73964 0.93679 0.78295 0.65414 0.94026 1.13242 0.85925 0.94906 0.92559 0.95317 1.35238 1.09766 0.17232 0.45834 0.33753 1.13242 0.85925 0.94938 0.92583 1.00764 1.29413 1.10127 0.21815 0.40912 0.33927 1.13238 0.85935 0.95643 0.88981 1.14902 1.03253 1.26146 0.35876 0.25007 0.50302 1.13257 0.85909 0.98186 0.86042 1.11424 1.24621 1.00331 0.23813 0.39544 0.36083 1.17441 0.81364 0.73198 0.44634 0.87307 0.85332 0.83797 -0.09126 -0.07481 -0.08773 1.17459 0.81355 0.71160 0.77950 0.82529 0.80356 0.85825 0.10053 0.05308 0.11244 1.17458 0.81361 0.70505 0.81070 0.85753 0.84608 0.77985 0.15746 0.04863 0.02517 1.17458 0.81361 0.70499 0.80975 0.85761 0.83780 0.78764 0.15667 0.04616 0.03297 1.17457 0.81362 0.70810 0.73531 0.86779 0.83031 0.79158 0.07155 0.04824 0.01796 1.17457 0.81362 0.70834 0.73401 0.86804 0.83804 0.78416 0.07428 0.04880 0.01400 1.17451 0.81360 0.70655 0.79498 0.88908 0.76240 0.86074 0.06000 0.06603 0.10235 1.17452 0.81359 0.70705 0.80860 0.84038 0.80836 0.86258 0.04709 0.12426 0.09501 1.17460 0.81365 0.76091 0.36540 0.84384 0.88945 0.71408 -0.09665 0.02584 0.04472 1.17458 0.81378 0.80211 0.26835 0.91351 0.80285 0.73853 0.14408 0.10924 0.20173 1.17444 0.81413 0.75324 0.61172 0.71872 0.97674 0.88875 0.07449 0.18891 0.10434 1.17443 0.81412 0.75326 0.61300 0.76395 0.93502 0.88594 0.10484 0.16020 0.10413 0.51230 0.24264 0.51300 0.25045 0.51230 0.24152 0.51288 0.25019 0.46983 0.13425 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 Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H 0.078277 0.083548 0.083841 0.087973 0.088531 0.086551 0.087037 -0.237736 -0.236458 -0.392812 -0.192097 0.523068 -0.232393 -0.218673 -0.221773 -0.059035 -0.057864 -0.230246 -0.281430 0.464163 0.031225 -0.305455 -0.308893 0.245063 0.236556 0.246186 0.236931 0.395918 0.00000 -1.49124103e+00 -1.08702143e+00 -4.67797896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7904 -2.7629 -0.1189 4.6920 -159.1750 -176.8923 -183.5519 -4.5460 -0.3781 -0.3461 14.0314 -3.6860 -10.3455 -4.5460 -0.3781 -0.3461 -151.4677 -92.2882 -4.6469 9.6566 -93.8617 -5.7284 -0.6410 -25.0836 -1.7188 2.8809 -3758.8101 -3122.1552 -2480.7336 -152.0909 -8.5332 -87.6633 -10.4513 -0.4811 -8.3462 -1049.5474 -1108.7059 -938.0581 1.9337 -3.6024 -16.3293 0 -3979.9290075 8.994E-9 7.261E-5 10.4320231,-2.7404229,-7.6916002,-3.3798594,-0.2810955,-0.2573436 C01 [X(C12H5Cl7O4)] -1.491241 -1.0870214 -0.0467798 @ -0.000001945 -0.000004414 -0.000011917 0.000004239 0.000032625 0.000063925 0.000020476 0.000006666 0.000013480 -0.000011171 -0.000033360 0.000061508 -0.000011310 -0.000030118 -0.000056625 0.000058463 -0.000022667 -0.000024903 0.000008597 0.000019393 -0.000011218 0.000159778 0.000084594 0.000066374 0.000167654 -0.000109578 0.000154260 0.000018334 0.000023777 0.000032201 -0.000074194 -0.000010786 0.000057003 0.000172325 0.000046560 0.000119203 -0.000039569 -0.000068039 -0.000012913 -0.000076186 0.000021319 -0.000198378 -0.000059651 0.000019693 -0.000019173 0.000053992 0.000067595 -0.000036925 -0.000050799 0.000111338 0.000031616 -0.000002742 0.000033302 0.000133581 -0.000052294 -0.000083464 0.000006603 0.000012674 0.000030415 -0.000187749 0.000064426 -0.000004875 -0.000127147 -0.000166602 -0.000111684 0.000009364 -0.000215708 0.000017124 -0.000066297 0.000014000 -0.000020652 0.000007360 0.000018824 -0.000045602 0.000012844 -0.000008541 -0.000007643 -0.000042075 0.000008896 0.000011814 0.000011351 -0.000011965 0.000026667 0.000014646 456.2969999999998 AuxInfo=1/0/N:22,23,21,12,13,14,15,16,17,18,19,20,1,2,3,4,5,6,7,10,11,8,9/E:(1,2)(6,7)(8,9)(14,15)(16,17)(22,23)/CRV:3.3,21.1/rA:28ClClClClClClClOOOO1CCCCCCCCCC3CCHHHHH/rB:;;;;;;;;;;;s1s12;s2s12;s3s12;s4s13s14;s5s13s15;s6s14s15;s7s16s17;s8s9s18s19;s10s11s12;s8;s9s22;s22;s22;s23;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266019 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H5Cl7O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 456.2969999999998 0 1 AuxInfo=1/0/N:22,23,21,12,13,14,15,16,17,18,19,20,1,2,3,4,5,6,7,10,11,8,9/E:(1,2)(6,7)(8,9)(14,15)(16,17)(22,23)/CRV:3.3,21.1/rA:28ClClClClClClClOOOO1CCCCCCCCCC3CCHHHHH/rB:;;;;;;;;;;;s1s12;s2s12;s3s12;s4s13s14;s5s13s15;s6s14s15;s7s16s17;s8s9s18s19;s10s11s12;s8;s9s22;s22;s22;s23;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6385.inp" -scrdir="/scratch/" chk=000266019-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 000266019 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 35 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000340 0.000105 0.024485 0.005353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.665998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3544.5989842789 296 656 296 114 114 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 28 28 28 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 0 456.2969999999998 AuxInfo=1/0/N:22,23,21,12,13,14,15,16,17,18,19,20,1,2,3,4,5,6,7,10,11,8,9/E:(1,2)(6,7)(8,9)(14,15)(16,17)(22,23)/CRV:3.3,21.1/rA:28ClClClClClClClOOOO1CCCCCCCCCC3CCHHHHH/rB:;;;;;;;;;;;s1s12;s2s12;s3s12;s4s13s14;s5s13s15;s6s14s15;s7s16s17;s8s9s18s19;s10s11s12;s8;s9s22;s22;s22;s23;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.097109 0.000000 5.101581 5.294735 0.000000 3.617236 3.386441 6.279387 0.000000 3.618277 6.283829 3.388216 5.285380 0.000000 6.425180 3.444287 3.431993 5.574213 5.574076 0.000000 4.435026 5.570924 5.571085 3.430398 3.439798 5.680970 0.000000 5.979881 3.775594 5.166425 3.816797 5.204275 3.258914 3.340147 0.000000 5.954697 5.200535 3.816058 5.167699 3.787528 3.334370 3.263412 2.355079 0.000000 4.960739 3.482960 3.503220 5.707172 5.719026 3.724084 6.941460 5.859711 5.914358 0.000000 3.395310 4.389854 4.366299 5.324185 5.300040 5.544398 6.780936 6.766185 6.779926 2.331975 0.000000 3.024275 3.000251 2.999912 3.784228 3.784578 3.596263 4.678215 4.374496 4.393584 2.360286 2.448322 0.000000 1.792010 3.779569 3.779594 2.988007 2.987979 4.664610 3.577975 4.371263 4.357400 3.889344 3.213896 1.576407 0.000000 3.876566 1.802596 3.833171 2.947819 4.488455 2.913320 4.196344 3.068170 3.829795 3.134354 3.765727 1.597576 2.244294 0.000000 3.876992 3.835444 1.802606 4.483478 2.948489 2.910415 4.194506 3.807453 3.093453 3.145886 3.754902 1.597997 2.242713 2.163009 0.000000 2.991742 2.944728 4.487638 1.798390 3.835212 4.193942 2.909166 3.086746 3.807544 4.421587 4.305245 2.258013 1.587416 1.606056 2.694092 0.000000 2.991760 4.492653 2.944096 3.834285 1.798124 4.194950 2.912182 3.829789 3.069360 4.429254 4.293927 2.259275 1.587264 2.699611 1.605394 2.170435 0.000000 4.764989 2.948843 2.947477 4.065789 4.072234 1.813883 4.059381 2.480364 2.525415 3.559438 4.656833 2.298844 2.974056 1.577723 1.578860 2.490822 2.495987 0.000000 3.730684 4.069622 4.063834 2.948844 2.949763 4.055215 1.814854 2.521743 2.478282 5.167066 5.286660 2.992554 2.281938 2.496236 2.490997 1.581070 1.580779 2.318237 0.000000 5.062924 3.851080 3.846155 3.848985 3.854638 2.860613 2.864909 1.447068 1.445731 5.071846 5.849689 3.401441 3.381089 2.523774 2.520929 2.519857 2.523368 1.557582 1.554684 0.000000 3.599004 3.492404 3.486492 4.862138 4.855772 4.298180 6.139524 5.707339 5.735283 1.394185 1.246403 1.493230 2.759681 2.749001 2.747070 3.608463 3.606093 3.497711 4.484114 4.804998 0.000000 7.167940 5.217251 5.904742 5.077533 5.792102 4.068196 3.765013 1.491251 2.364149 7.125629 8.114835 5.680898 5.601175 4.499835 4.834719 4.418375 4.765417 3.624784 3.483738 2.360793 7.035180 0.000000 7.290994 5.754903 5.038037 5.923490 5.244055 3.691877 4.126420 2.366688 1.490714 6.900600 8.015428 5.599972 5.661852 4.743003 4.397801 4.837504 4.503868 3.452262 3.640161 2.355656 6.900621 1.538369 0.000000 8.038865 5.436843 6.655162 5.657441 6.845781 4.320138 4.773421 2.092063 3.315764 7.586627 8.759745 6.373345 6.441770 5.057616 5.621764 5.165405 5.725542 4.250810 4.440726 3.234556 7.640524 1.100101 2.227527 0.000000 7.208867 5.846662 6.521806 5.041824 5.821628 5.055743 3.300926 2.128670 2.830267 7.858032 8.595576 6.172090 5.811738 5.046133 5.373169 4.610853 4.973203 4.336520 3.575807 2.879642 7.601000 1.104150 2.209071 1.816517 0.000000 7.907992 6.817490 5.624402 6.694987 5.491383 4.698420 4.407204 3.317786 2.090377 7.836541 8.856404 6.457283 6.378233 5.716625 5.159314 5.645014 5.083308 4.418696 4.286268 3.237463 7.781584 2.228295 1.099993 2.856777 2.474248 0.000000 7.830312 5.748826 4.960993 6.512567 5.842439 3.185712 5.094749 2.832434 2.128926 6.696370 8.099936 5.764678 6.112694 4.912127 4.549073 5.342373 5.014339 3.508323 4.324665 2.857194 6.918508 2.208665 1.104018 2.473263 3.114565 1.817246 0.000000 5.533208 4.203611 4.217610 6.498630 6.505938 4.576673 7.884746 6.833665 6.888114 0.995815 2.432851 3.238257 4.689764 4.071822 4.079859 5.316863 5.321914 4.550776 6.129129 6.067490 1.971096 8.102595 7.864437 8.531148 8.847381 8.796317 7.614198 0.000000 C12H5Cl7O4 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 0 456.2969999999998 AuxInfo=1/0/N:22,23,21,12,13,14,15,16,17,18,19,20,1,2,3,4,5,6,7,10,11,8,9/E:(1,2)(6,7)(8,9)(14,15)(16,17)(22,23)/CRV:3.3,21.1/rA:28ClClClClClClClOOOO1CCCCCCCCCC3CCHHHHH/rB:;;;;;;;;;;;s1s12;s2s12;s3s12;s4s13s14;s5s13s15;s6s14s15;s7s16s17;s8s9s18s19;s10s11s12;s8;s9s22;s22;s22;s23;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2036906 0.1805192 0.1637310 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= 74411 LenC2= 12805 LenP2D= 38035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.28D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 280 281 281 281 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3979.68864000227 -3979.19495962571 0.493680376560 -3979.74543982928 -0.550480203576 -3979.80392198669 -0.058482157407 -3979.90263833751 -0.098716350821 -3979.92348519149 -0.020846853980 -3979.92827802114 -0.004792829645 -3979.92857706356 -0.000299042423 -3979.92859126060 -0.000014197038 -3979.92860011001 -0.000008849417 -3979.92892805611 -0.000327946093 -3979.92892107022 0.000006985891 -3979.92893097545 -0.000009905235 -3979.92893125416 -0.000000278711 -3979.92893139545 -0.000000141288 -3979.92893140139 -0.000000005943 -3979.92893140204 -0.000000000644 -3979.92893140210 -0.000000000065 -3979.92893140211 -0.000000000014 -3979.92893140 19 3.967737393946e+03 -1.651779132643e+04 5.025526016806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285478 IEndB= 285478 NGot= 402653184 MDV= 402472259 LenX= 402472259 LenY= 402384202 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652604 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= 750000000 NMat= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.38D-14 1.15D-09 XBig12= 2.47D+02 4.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.38D-14 1.15D-09 XBig12= 1.06D+02 4.01D+00. 84 vectors produced by pass 2 Test12= 2.38D-14 1.15D-09 XBig12= 6.75D-01 1.99D-01. 84 vectors produced by pass 3 Test12= 2.38D-14 1.15D-09 XBig12= 1.98D-03 4.72D-03. 84 vectors produced by pass 4 Test12= 2.38D-14 1.15D-09 XBig12= 1.33D-06 1.31D-04. 38 vectors produced by pass 5 Test12= 2.38D-14 1.15D-09 XBig12= 2.75D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 2.38D-14 1.15D-09 XBig12= 9.56D-14 3.13D-08. 2 vectors produced by pass 7 Test12= 2.38D-14 1.15D-09 XBig12= 4.13D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 463 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.950 3.448 197.192 0.203 -0.148 181.497 306.601 20.556 357.387 0.406 2.410 334.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5346.600S Sun Mar 4 13:37:30 2018 -100.73245 -100.73194 -100.73072 -100.73057 -100.73006 -100.72982 -100.72794 -18.83422 -18.81321 -18.81232 -18.79466 -10.06965 -10.05725 -10.03126 -10.03111 -10.02543 -10.02540 -10.02034 -10.01971 -10.01958 -9.99137 -9.98236 -9.98225 -9.21123 -9.21071 -9.20947 -9.20931 -9.20871 -9.20848 -9.20666 -7.03772 -7.03722 -7.03599 -7.03584 -7.03523 -7.03505 -7.03308 -7.02281 -7.02260 -7.02228 -7.02209 -7.02093 -7.02092 -7.02078 -7.02076 -7.02041 -7.02009 -7.02001 -7.01980 -7.01824 -7.01804 -1.04309 -1.03598 -0.96475 -0.95973 -0.94199 -0.84471 -0.83159 -0.82319 -0.79945 -0.79900 -0.79504 -0.78673 -0.75708 -0.72583 -0.70148 -0.67920 -0.65638 -0.61049 -0.59060 -0.56902 -0.53907 -0.53380 -0.51340 -0.50282 -0.49992 -0.48693 -0.47142 -0.44988 -0.44317 -0.44214 -0.43601 -0.43276 -0.42792 -0.41669 -0.40551 -0.39989 -0.39538 -0.39043 -0.38313 -0.37890 -0.36100 -0.35741 -0.34682 -0.33762 -0.31832 -0.30645 -0.30326 -0.30155 -0.29737 -0.29580 -0.29456 -0.29407 -0.29226 -0.29052 -0.28969 -0.28340 -0.28190 -0.27138 -0.26804 -0.26161 -0.25950 -0.25587 -0.24189 -0.12062 -0.09635 -0.04970 -0.04152 -0.03287 -0.03015 -0.01456 -0.01311 -0.00119 0.01591 0.01837 0.01905 0.04383 0.05413 0.07294 0.08148 0.08507 0.09379 0.09529 0.10970 0.12347 0.13125 0.14710 0.14951 0.15713 0.16959 0.17589 0.18152 0.19844 0.20456 0.21605 0.22053 0.23116 0.23326 0.23555 0.24500 0.25269 0.26297 0.27929 0.28610 0.29132 0.30254 0.30548 0.31424 0.31947 0.33987 0.35281 0.36180 0.38149 0.39309 0.40211 0.40884 0.41526 0.42115 0.43376 0.44352 0.45243 0.46033 0.46371 0.47938 0.48061 0.48802 0.49169 0.49649 0.51084 0.53002 0.53711 0.56291 0.58310 0.59857 0.60331 0.61201 0.61499 0.62462 0.64471 0.65016 0.66076 0.66538 0.66574 0.68305 0.69874 0.70888 0.71374 0.72055 0.73404 0.73733 0.74273 0.75238 0.75822 0.76216 0.77797 0.80082 0.80694 0.82283 0.82548 0.82927 0.84722 0.86017 0.86356 0.88879 0.89237 0.90432 0.93469 0.93868 0.96097 0.97290 0.98486 0.99997 1.03321 1.04125 1.05979 1.08404 1.09027 1.09446 1.11143 1.13122 1.15575 1.18623 1.19005 1.20056 1.25001 1.30489 1.31360 1.31901 1.34133 1.40518 1.44211 1.57573 1.70920 1.75160 1.75712 5.80374 5.82489 5.83271 5.84742 5.85557 5.86243 5.86299 5.87378 5.87675 5.88109 5.88918 5.89533 5.90191 5.91008 5.91312 5.92350 5.92992 5.93248 5.94388 5.95684 5.95809 8.65794 8.85766 8.86106 8.91135 8.99190 9.01612 9.05153 22.34263 22.43588 22.46558 22.50945 22.55147 22.55501 22.57462 22.60503 22.62342 22.62614 22.65739 22.70166 41.42953 41.52148 41.53313 41.54814 217.54474 217.77023 217.77225 217.83491 217.92981 217.96425 218.00563 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 Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H 0.078164 0.083595 0.083901 0.087963 0.088443 0.086526 0.086972 -0.237797 -0.236458 -0.392803 -0.192119 0.523104 -0.232271 -0.218832 -0.221915 -0.059023 -0.057789 -0.230137 -0.281306 0.464281 0.031232 -0.305464 -0.308967 0.245064 0.236562 0.246195 0.236962 0.395917 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 Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C 0.078164 0.083595 0.083901 0.087963 0.088443 0.086526 0.086972 -0.237797 -0.236458 0.003114 -0.192119 0.523104 -0.232271 -0.218832 -0.221915 -0.059023 -0.057789 -0.230137 -0.281306 0.464281 0.031232 0.176162 0.174190 0.00000 -1.53488849e+00 -1.02579919e+00 -1.61495761e-02 1.95949757e+02 3.44781697e+00 1.97191690e+02 2.02595075e-01 -1.47919023e-01 1.81497346e+02 -8.5609 -6.2423 0.0006 0.0017 0.0018 4.8632 27.4212 53.9230 59.4124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3942 53.9089 59.3731 87.2874 90.0890 105.5585 109.2859 117.2150 119.0982 127.9923 140.4336 148.4690 150.0791 151.8127 155.9339 158.4898 164.3556 204.1852 249.9420 272.6134 292.3239 309.8490 316.4981 319.9000 326.4713 336.7854 356.4284 450.0448 490.3522 539.2106 571.2544 585.5231 595.6674 622.2424 639.0548 652.9726 686.1946 716.8377 764.0020 796.3859 835.1693 842.4884 850.4562 854.8085 867.0765 877.8153 926.0532 927.2255 935.3158 961.9176 974.6919 996.1197 1009.0769 1017.5995 1053.2484 1058.4701 1078.7118 1087.6148 1091.3369 1098.8651 1119.5143 1150.2500 1154.1717 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