Gaussian 09 GINC-KIMIK2063 CBGUSER 000221462 EM64L-G09RevD.01 4-Dec-2017 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 281.07259999999985 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,18,16,5,6,17,19,12,15,11,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s3s4;s11;s9;s10;s1s12;s12;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25316.inp" -scrdir="/scratch/" chk=000221462.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 000221462 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 35 35 16 14 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 1 34.9688527 34.9688527 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 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 1.0078250 3 3 0 2 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 15 19 11 5 6 11 7 20 21 8 22 23 9 24 25 10 26 27 13 28 29 14 30 31 12 15 16 32 33 34 35 36 37 17 18 38 19 39 19 40 1.7201 1.7221 1.2213 1.4895 1.4836 1.3923 1.537 1.1183 1.1105 1.5383 1.113 1.1136 1.5339 1.1096 1.1059 1.5339 1.1073 1.1073 1.5268 1.1075 1.1088 1.5266 1.1081 1.1083 1.5045 1.3996 1.4017 1.0967 1.0959 1.0957 1.0962 1.0963 1.0962 1.3969 1.3976 1.0927 1.397 1.0914 1.3982 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 13 13 28 8 8 8 14 14 30 3 3 4 11 11 15 9 9 9 32 32 33 10 10 10 35 35 36 1 1 12 12 12 18 15 15 19 16 16 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 11 11 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 4 12 12 15 16 16 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 19 39 39 19 40 40 17 18 18 117.3369 118.8238 123.7895 111.132 108.4865 108.9746 109.8403 111.1189 107.17 110.9894 110.056 109.0275 110.4506 110.3026 105.8812 110.8969 109.4782 110.6142 109.9836 110.1748 105.5574 110.9725 110.0212 110.1207 110.0352 110.1106 105.4396 111.5276 110.1209 109.7979 109.6965 109.565 105.98 111.5428 110.0294 109.9826 109.6131 109.6089 105.9071 121.0297 121.548 117.385 121.293 119.37 119.2197 111.5353 111.1689 111.7661 107.3101 107.3578 107.4684 111.7118 111.1477 111.7286 107.3082 107.3675 107.3342 119.3992 118.8578 121.7418 120.2961 119.6883 120.0125 117.608 121.1276 121.2633 118.926 120.5518 120.5204 118.768 119.0275 122.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 4 4 11 11 16 16 11 11 15 15 1 1 12 12 12 12 38 38 15 15 39 39 16 16 40 40 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 20 21 7 20 21 8 22 23 8 22 23 3 12 3 12 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 1 17 1 17 18 38 18 38 19 39 19 39 19 40 19 40 2 18 2 18 2 17 2 17 82.2703 -156.8732 -40.5067 -95.2605 25.5961 141.9625 94.368 -143.0536 -27.3288 -88.235 34.3434 150.0681 -3.5065 178.6803 179.1329 1.3197 -178.4725 59.9898 -55.9222 61.4711 -60.0666 -175.9786 -56.9403 -178.4779 65.6101 -177.8165 60.1659 -55.6359 59.8339 -62.1836 -177.9854 -56.8685 -178.886 65.3122 179.9523 57.9211 -58.4061 -58.8071 179.1617 62.8344 57.1473 -64.8839 178.7888 -179.897 58.2309 -58.0627 -57.8876 -179.7597 63.9467 57.9165 -63.9556 179.7508 59.8879 179.6129 -60.3052 -177.8364 -58.1115 61.9704 -61.8886 57.8364 177.9183 60.325 -179.8481 -59.9768 -177.5627 -57.7358 62.1355 -61.7251 58.1018 177.9731 98.2501 -77.7821 -83.9488 100.019 3.7996 -176.5972 179.8376 -0.5591 176.8707 -2.4934 0.7555 -178.6086 179.6866 -0.6961 0.0813 179.6986 -0.4768 -179.9867 178.8851 -0.6247 -179.7922 0.2088 0.591 -179.408 179.9889 -0.0121 -0.5012 179.4979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 240 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 40 40 40 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= 13530 NPrTT= 66163 LenC2= 11684 LenP2D= 36018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.92D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00254 0.00289 0.00318 0.00321 0.00410 0.00414 0.00545 0.00559 0.00928 0.01726 0.01772 0.02071 0.02100 0.02108 0.02119 0.02123 0.02125 0.02129 0.02406 0.03514 0.03520 0.03529 0.03555 0.04045 0.04198 0.04480 0.04776 0.04812 0.04827 0.04834 0.05321 0.05358 0.05499 0.05509 0.05549 0.05563 0.08182 0.08200 0.08335 0.08354 0.09321 0.09607 0.12022 0.12106 0.12197 0.12212 0.12747 0.13055 0.15744 0.15971 0.15997 0.16000 0.16000 0.16004 0.16005 0.16006 0.16060 0.17023 0.21232 0.21861 0.21902 0.21910 0.21996 0.22143 0.22538 0.23721 0.24461 0.24607 0.24968 0.25025 0.25180 0.25892 0.27620 0.28832 0.28901 0.29094 0.29273 0.29735 0.29983 0.31527 0.32082 0.32364 0.32503 0.32559 0.32658 0.32733 0.32760 0.32788 0.32829 0.32883 0.32909 0.33072 0.33110 0.33193 0.33860 0.34062 0.34106 0.34110 0.34133 0.34154 0.34505 0.34548 0.34713 0.35009 0.35894 0.41819 0.42405 0.45722 0.45982 0.46104 0.46623 0.47679 0.88721 RFO step: Lambda=-4.19641534D-08. 1 2 0.00060915 0.00000077 0.00000021 0.00000007 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 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 3.45214 3.43933 2.40819 2.80424 2.79676 2.61109 2.92161 2.08747 2.09088 2.92359 2.08356 2.09319 2.91993 2.09030 2.09601 2.92047 2.09488 2.09507 2.91734 2.09729 2.09540 2.91712 2.09674 2.09578 2.87099 2.66959 2.68207 2.08980 2.08895 2.09073 2.09014 2.08850 2.09047 2.66241 2.66561 2.06884 2.65992 2.06423 2.66216 2.06562 2.05418 2.05484 2.17417 1.96274 1.88551 1.88739 1.90822 1.92715 1.89105 1.97641 1.90959 1.88572 1.90931 1.91583 1.86350 1.95352 1.89400 1.91576 1.91724 1.91353 1.86771 1.95703 1.90123 1.91558 1.91500 1.91120 1.86132 1.96480 1.91245 1.90449 1.91114 1.91053 1.85732 1.96656 1.90910 1.90849 1.91032 1.91094 1.85510 2.14138 2.07760 2.06377 2.15947 2.06968 2.04674 1.93514 1.94480 1.93867 1.88194 1.87870 1.88193 1.93834 1.94324 1.93828 1.88092 1.87906 1.88128 2.09300 2.04692 2.14326 2.12464 2.07082 2.08756 2.05463 2.11126 2.11728 2.06823 2.10978 2.10513 2.07095 2.08360 2.12862 1.63052 -2.54520 -0.50200 -1.51325 0.59421 2.63742 1.42755 -2.72091 -0.69834 -1.71170 0.42303 2.44559 -0.06919 3.10468 3.07006 -0.03926 -3.14053 1.02399 -1.01159 1.04829 -1.07037 -3.10595 -1.03067 3.13384 1.09827 -3.08462 1.07551 -0.95641 1.06368 -1.05937 -3.09129 -0.97567 -3.09872 1.15254 -3.13894 1.01305 -1.01417 -1.03373 3.11826 1.09105 1.01402 -1.11717 3.13880 -3.13914 1.01510 -1.00983 -1.02400 3.13024 1.10531 1.01334 -1.11561 -3.14054 1.03822 3.13454 -1.04994 -3.11303 -1.01671 1.08199 -1.08312 1.01320 3.11190 1.04705 -3.13999 -1.04344 -3.10787 -1.01173 1.08483 -1.08087 1.01528 3.11183 1.78209 -1.22627 -1.39056 1.88426 0.10890 -3.02733 3.11888 -0.01734 3.04151 -0.08061 0.02453 -3.09759 -3.13625 0.00013 0.00011 3.13649 -0.01436 3.13784 3.10758 -0.02341 -3.13688 0.01101 0.00994 -3.12536 -3.13932 -0.00407 -0.00830 3.12695 -0.00001 0.00003 0.00007 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 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0.00008 0.00006 -0.00006 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00012 -0.00005 -0.00007 0.00002 -0.00005 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00005 0.00007 -0.00110 -0.00102 -0.00100 -0.00029 -0.00014 -0.00013 0.00087 0.00102 0.00102 -0.00003 0.00007 -0.00118 -0.00108 0.00010 0.00009 0.00013 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00006 0.00027 0.00028 0.00023 0.00005 0.00007 0.00002 0.00006 0.00007 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00013 -0.00012 -0.00012 -0.00009 -0.00008 -0.00008 -0.00008 -0.00006 -0.00007 -0.00009 -0.00010 -0.00008 -0.00011 -0.00011 -0.00009 -0.00012 -0.00012 -0.00010 0.00017 0.00018 0.00018 0.00015 0.00016 0.00016 0.00018 0.00018 0.00019 0.00150 0.00132 0.00141 0.00122 -0.00024 -0.00025 -0.00006 -0.00007 0.00013 0.00026 -0.00005 0.00008 0.00009 0.00004 0.00010 0.00005 0.00014 0.00002 0.00001 -0.00011 0.00005 0.00000 0.00010 0.00004 -0.00017 -0.00011 -0.00005 0.00001 0.00002 0.00024 0.00020 0.00000 -0.00011 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00008 -0.00001 0.00000 0.00010 -0.00004 0.00000 0.00006 0.00000 -0.00001 0.00009 -0.00002 -0.00001 0.00000 0.00010 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00003 0.00000 0.00010 0.00002 -0.00013 0.00002 -0.00001 0.00003 0.00001 -0.00015 0.00010 0.00005 0.00021 -0.00015 0.00010 -0.00018 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00005 0.00005 -0.00011 0.00011 -0.00005 -0.00010 0.00000 0.00016 -0.00004 -0.00005 0.00006 -0.00001 0.00001 0.00003 -0.00006 0.00002 -0.00006 0.00002 0.00001 0.00008 0.00000 -0.00012 0.00013 0.00006 -0.00004 -0.00003 -0.00004 -0.00001 -0.00005 0.00005 0.00001 0.00004 -0.00009 0.00002 -0.00004 0.00005 0.00001 0.00005 0.00021 -0.00007 -0.00014 0.00013 -0.00012 -0.00002 0.00017 -0.00011 -0.00006 -0.00008 -0.00003 0.00010 -0.00004 0.00009 -0.00005 -0.00009 -0.00007 0.00006 -0.00153 -0.00151 -0.00138 -0.00007 0.00025 0.00023 0.00149 0.00180 0.00178 -0.00007 -0.00027 -0.00162 -0.00182 0.00050 0.00048 0.00041 0.00048 0.00046 0.00039 0.00044 0.00043 0.00035 -0.00009 0.00002 -0.00020 -0.00047 -0.00036 -0.00058 -0.00037 -0.00026 -0.00048 -0.00002 0.00005 0.00001 0.00001 0.00008 0.00004 0.00004 0.00011 0.00007 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 -0.00008 0.00012 0.00013 0.00005 -0.00015 -0.00012 -0.00011 -0.00025 -0.00021 -0.00020 -0.00021 -0.00017 -0.00016 0.00014 0.00016 0.00021 0.00014 0.00016 0.00021 0.00026 0.00027 0.00032 0.00153 0.00163 0.00172 0.00182 -0.00017 -0.00008 -0.00026 -0.00017 -0.00001 0.00007 0.00007 0.00015 0.00021 0.00020 0.00012 0.00011 0.00007 0.00004 -0.00001 -0.00004 0.00004 0.00004 0.00005 0.00005 -0.00013 -0.00013 -0.00010 -0.00010 3.45217 3.43957 2.40840 2.80424 2.79664 2.61108 2.92161 2.08745 2.09088 2.92364 2.08356 2.09317 2.92002 2.09029 2.09601 2.92056 2.09484 2.09507 2.91740 2.09729 2.09539 2.91720 2.09672 2.09577 2.87099 2.66970 2.68204 2.08981 2.08895 2.09075 2.09015 2.08849 2.09048 2.66241 2.66559 2.06885 2.65987 2.06428 2.66220 2.06563 2.05428 2.05486 2.17405 1.96277 1.88551 1.88742 1.90823 1.92700 1.89115 1.97646 1.90980 1.88558 1.90941 1.91565 1.86346 1.95350 1.89403 1.91576 1.91725 1.91348 1.86776 1.95692 1.90134 1.91552 1.91491 1.91120 1.86148 1.96476 1.91240 1.90455 1.91113 1.91054 1.85735 1.96649 1.90913 1.90842 1.91034 1.91095 1.85518 2.14138 2.07747 2.06390 2.15953 2.06964 2.04671 1.93510 1.94480 1.93862 1.88199 1.87871 1.88197 1.93826 1.94326 1.93824 1.88097 1.87908 1.88133 2.09321 2.04684 2.14311 2.12477 2.07070 2.08755 2.05480 2.11115 2.11722 2.06815 2.10975 2.10523 2.07090 2.08370 2.12857 1.63043 -2.54526 -0.50193 -1.51479 0.59271 2.63604 1.42749 -2.72065 -0.69811 -1.71021 0.42483 2.44738 -0.06926 3.10441 3.06844 -0.04108 -3.14003 1.02447 -1.01118 1.04877 -1.06991 -3.10556 -1.03023 3.13427 1.09862 -3.08471 1.07554 -0.95661 1.06321 -1.05972 -3.09187 -0.97605 -3.09898 1.15206 -3.13896 1.01310 -1.01416 -1.03372 3.11834 1.09108 1.01406 -1.11706 3.13886 -3.13915 1.01509 -1.00992 -1.02401 3.13023 1.10522 1.01346 -1.11548 -3.14049 1.03807 3.13442 -1.05005 -3.11327 -1.01692 1.08179 -1.08333 1.01302 3.11173 1.04719 -3.13983 -1.04323 -3.10773 -1.01157 1.08504 -1.08061 1.01555 3.11216 1.78363 -1.22465 -1.38884 1.88607 0.10873 -3.02740 3.11862 -0.01751 3.04151 -0.08054 0.02460 -3.09744 -3.13604 0.00033 0.00022 3.13660 -0.01428 3.13788 3.10758 -0.02345 -3.13684 0.01105 0.00999 -3.12531 -3.13946 -0.00420 -0.00840 3.12685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.003865 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.389269e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 15 19 11 5 6 11 7 20 21 8 22 23 9 24 25 10 26 27 13 28 29 14 30 31 12 15 16 32 33 34 35 36 37 17 18 38 19 39 19 40 1.8268 1.82 1.2744 1.4839 1.48 1.3817 1.5461 1.1046 1.1064 1.5471 1.1026 1.1077 1.5452 1.1061 1.1092 1.5454 1.1086 1.1087 1.5438 1.1098 1.1088 1.5437 1.1095 1.109 1.5193 1.4127 1.4193 1.1059 1.1054 1.1064 1.1061 1.1052 1.1062 1.4089 1.4106 1.0948 1.4076 1.0923 1.4088 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 13 13 28 8 8 8 14 14 30 3 3 4 11 11 15 9 9 9 32 32 33 10 10 10 35 35 36 1 1 12 12 12 18 15 15 19 16 16 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 11 11 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 4 12 12 15 16 16 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 19 39 39 19 40 40 17 18 18 117.6957 117.7334 124.5708 112.4569 108.0318 108.1397 109.3328 110.4177 108.349 113.2397 109.4113 108.0441 109.3955 109.7691 106.7709 111.9287 108.5184 109.7651 109.8497 109.6372 107.0122 112.1296 108.9322 109.7545 109.7216 109.5036 106.646 112.5747 109.5753 109.1192 109.5002 109.4654 106.4166 112.6754 109.3836 109.3482 109.4532 109.4888 106.2894 122.6918 119.0376 118.2453 123.7286 118.5841 117.2693 110.8751 111.4291 111.0777 107.827 107.6416 107.8266 111.0588 111.3394 111.0553 107.7687 107.6624 107.7892 119.9201 117.2796 122.7995 121.733 118.649 119.6086 117.7218 120.9661 121.3113 118.501 120.8814 120.6148 118.6565 119.3816 121.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 4 4 11 11 16 16 11 11 15 15 1 1 12 12 12 12 38 38 15 15 39 39 16 16 40 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 20 21 7 20 21 8 22 23 8 22 23 3 12 3 12 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 1 17 1 17 18 38 18 38 19 39 19 39 19 40 19 40 2 18 2 18 2 17 2 93.4221 -145.829 -28.7622 -86.7029 34.046 151.1128 81.7927 -155.8965 -40.0122 -98.0729 24.2378 140.1221 -3.9642 177.8848 175.9014 -2.2496 -179.939 58.6703 -57.9597 60.0627 -61.3279 -177.9579 -59.0533 179.5561 62.9261 -176.7358 61.6224 -54.7982 60.9446 -60.6972 -177.1178 -55.9019 -177.5437 66.0357 -179.8483 58.0435 -58.1075 -59.2283 178.6634 62.5124 58.0991 -64.0091 179.8399 -179.8592 58.1609 -57.8591 -58.6708 179.3493 63.3293 58.0601 -63.9198 -179.9398 59.4858 179.596 -60.1573 -178.3635 -58.2533 61.9934 -62.0583 58.0519 178.2986 59.9917 -179.9082 -59.7845 -178.0678 -57.9677 62.1561 -61.9291 58.171 178.2948 102.1065 -70.2603 -79.6733 107.9599 6.2393 -173.4531 178.6989 -0.9935 174.2658 -4.6184 1.4054 -177.4789 -179.694 0.0076 0.006 179.7076 -0.8225 179.7848 178.0513 -1.3414 -179.73 0.6307 0.5695 -179.0698 -179.87 -0.2333 -0.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.07259999999985 AuxInfo=1/0/N:13,14,9,10,7,8,18,16,5,6,17,19,12,15,11,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s3s4;s11;s9;s10;s1s12;s12;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371246 0.000000 3.672470 6.690046 0.000000 3.461507 6.801978 2.276620 0.000000 4.489623 8.268859 2.753048 1.489538 0.000000 3.652828 6.540684 3.647043 1.483601 2.539576 0.000000 4.346688 8.935358 3.526958 2.496401 1.537042 3.272543 0.000000 4.939822 6.609840 4.399647 2.490425 3.390259 1.538254 4.476768 0.000000 5.808786 10.441111 4.625399 3.851602 2.529269 4.615644 1.533888 5.625432 0.000000 5.689949 6.864048 5.846400 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2.999073 5.878748 3.937052 2.119113 3.425506 1.102570 4.108001 2.177636 5.557752 2.812832 2.671592 2.503156 6.537578 4.244959 2.679312 3.407734 3.647545 4.211658 4.285315 4.207931 3.657888 0.000000 3.867749 7.645265 4.386369 2.105430 2.651399 1.107670 3.120553 2.186245 4.349287 2.780730 3.322627 3.862640 5.319409 4.228051 4.158012 4.866038 5.292600 5.868012 6.024887 3.689485 2.527157 1.774088 0.000000 3.886237 8.703853 2.938857 2.749076 2.167981 3.839760 1.106140 5.093456 2.184442 6.292556 3.032332 4.295382 2.813204 7.579844 4.663226 5.522750 6.049690 6.745082 6.941710 2.501798 3.092613 4.316968 3.726663 0.000000 4.080834 9.056216 4.125310 2.764324 2.186388 3.189805 1.109159 4.414688 2.183958 5.306046 3.691310 4.787712 2.802201 6.640221 5.026486 6.048780 6.374930 7.219585 7.332588 3.095206 2.549970 3.791173 2.594003 1.780924 0.000000 5.248057 6.555842 4.336688 2.792339 3.757050 2.176076 5.098209 1.108561 6.242655 2.184848 3.321580 3.369812 7.583066 2.809879 4.311985 3.375204 5.085203 4.293442 5.045999 4.133475 3.588920 2.505956 3.094356 5.523943 5.158552 0.000000 5.808251 8.188793 4.704302 2.753374 3.023114 2.186799 4.321878 1.108665 5.167541 2.182113 3.833328 4.459709 6.546633 2.801701 5.365178 4.819539 6.383128 5.915321 6.592635 3.540747 2.373578 3.093970 2.562321 5.056665 4.356105 1.778250 0.000000 6.494725 11.100815 5.197944 4.172664 2.790126 4.784552 2.183666 5.423948 1.109840 6.397949 5.147486 6.544347 2.181490 7.358317 7.157188 7.560787 8.550669 8.895126 9.307498 3.133939 2.581455 5.715927 4.283110 3.099566 2.543683 6.154417 4.824186 0.000000 6.363811 10.813025 4.321717 4.165505 2.783100 5.241267 2.177017 5.995673 1.108839 7.241172 4.699936 6.193607 2.180295 8.223712 6.902312 7.150823 8.306148 8.516903 9.001237 2.564875 3.129047 6.075641 5.048130 2.527897 3.095350 6.471796 5.474973 1.776758 0.000000 5.920079 8.304558 6.423257 4.157131 4.690534 2.792704 5.461918 2.181218 6.416555 1.109548 5.282197 5.459244 7.462257 2.180563 5.799987 5.983061 6.564880 6.720563 6.966887 5.563745 4.090450 3.149130 2.547998 6.206028 4.954424 3.098822 2.538071 6.002019 7.072616 0.000000 5.381573 6.706580 6.163941 4.187644 5.196999 2.789548 6.099384 2.180380 7.313594 1.109037 4.928835 4.618612 8.390716 2.180643 4.851189 4.899712 5.320501 5.353771 5.533130 5.960782 4.897910 2.582132 3.087849 6.598149 5.678328 2.536503 3.096186 7.117394 7.872406 1.775207 0.000000 6.002340 11.174767 5.342545 5.249526 4.264972 6.163014 2.830597 7.333918 2.196117 8.391004 5.640686 6.898541 1.105875 9.637836 7.127094 8.128438 8.463190 9.337259 9.460049 4.449296 4.811577 6.713450 5.732639 2.623076 3.157340 7.920287 7.092445 3.106710 2.544050 8.057838 8.800655 0.000000 7.402885 12.503833 6.441954 6.022024 4.758900 6.800609 3.533631 7.723394 2.202773 8.694667 6.679384 8.050786 1.105423 9.782338 8.433205 9.205728 9.812590 10.495560 10.742041 4.922572 4.937106 7.543720 6.247185 3.826114 3.820705 8.415487 7.256084 2.528678 2.526375 8.241577 9.282337 1.787014 0.000000 6.144288 11.458359 6.080168 5.259319 4.273601 5.781733 2.839179 6.876368 2.199055 7.675567 6.024341 7.220417 1.106368 8.911321 7.378775 8.497098 8.707766 9.689106 9.756953 4.805421 4.477209 6.391991 5.072288 3.182936 2.619078 7.666261 6.604855 2.547936 3.107715 7.135572 8.132857 1.785666 1.787408 0.000000 7.395326 7.750166 6.958005 5.281750 6.044999 4.274580 7.323772 2.839435 8.306052 2.198474 5.935954 5.776908 9.630903 1.106053 6.476860 5.531552 6.912299 6.006841 6.670242 6.485163 5.531103 4.460065 4.796874 7.923190 7.197579 2.626402 3.165728 7.952063 8.623213 3.107647 2.546382 10.136542 10.379394 9.573600 0.000000 7.854722 8.720314 8.034133 6.028700 6.673961 4.761711 7.723563 3.533956 8.634356 2.201361 6.917571 6.813418 9.815856 1.105186 7.273852 6.838550 7.718528 7.291034 7.703750 7.323697 6.019538 4.935438 4.904287 8.438760 7.367658 3.825063 3.817221 8.150760 9.136483 2.524417 2.526000 10.425916 10.538293 9.573536 1.786302 0.000000 7.797284 9.175173 7.187201 5.255012 5.610110 4.274999 6.796558 2.837834 7.520920 2.198564 6.231675 6.470639 8.826768 1.106231 7.217812 6.513820 7.914754 7.256686 7.905927 6.116757 4.823351 4.811550 4.465347 7.595519 6.636277 3.173187 2.615608 6.962925 7.892448 2.547627 3.107699 9.492752 9.452237 8.735482 1.785937 1.786680 0.000000 4.979070 4.966073 3.070627 3.569515 4.670105 4.055171 5.849048 4.084782 7.075938 5.256006 2.698572 2.168608 8.314740 5.876492 3.409660 1.094782 3.921693 2.171236 3.417299 4.483418 5.185028 3.922475 5.143380 5.687765 6.272326 3.204529 4.576791 7.437083 6.958965 6.131195 5.190485 8.250388 9.191068 8.663607 5.347628 6.822470 6.267148 0.000000 2.891021 2.924413 5.504939 5.443352 6.800681 5.284273 7.045034 6.220426 8.571396 6.628961 4.764868 3.463898 9.147436 7.826014 2.182178 3.919581 1.092345 3.454509 2.184617 7.250615 7.486165 4.274908 5.830952 6.569900 6.815752 5.982495 7.200680 9.138485 8.949148 7.092473 5.861560 8.828203 10.243165 9.023964 7.670257 8.304707 8.652386 5.013838 0.000000 5.728462 2.930297 5.187870 5.607550 6.923501 5.687504 7.950392 5.693657 9.316410 6.387013 4.708712 3.462680 10.431132 6.891207 3.902226 2.183426 3.450281 1.093080 2.178953 6.894049 7.429460 5.115164 6.741299 7.683265 8.178927 4.766184 6.463207 9.712357 9.303147 7.350588 5.917490 10.278162 11.387469 10.655837 6.179354 7.593574 7.568755 2.512657 4.354917 0.000000 0.3695754 0.1612707 0.1305762 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= 232 233 233 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 66163 LenC2= 11586 LenP2D= 35528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.73D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1632.67094342336 -1632.53656538281 0.134378040555 -1632.87803875083 -0.341473368021 -1631.49976021103 1.378278539802 -1633.04637083814 -1.546610627116 -1633.13083355285 -0.084462714713 -1633.15208040171 -0.021246848858 -1633.15387386398 -0.001793462267 -1633.15408221533 -0.000208351352 -1633.15412076807 -0.000038552744 -1633.15423908930 -0.000118321230 -1633.15424090820 -0.000001818893 -1633.15423986604 0.000001042160 -1633.15424157594 -0.000001709903 -1633.15424170244 -0.000000126501 -1633.15424170768 -0.000000005240 -1633.15424170820 -0.000000000522 -1633.15424170822 -0.000000000017 -1633.15424170821 0.000000000013 -1633.15424171 19 1.627742381951e+03 -7.244547168058e+03 2.283611965898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. -3.39496340e-01 -1.46745589e+00 5.69887651e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 7 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 1 -0.030400794 0.022291934 0.030190599 0.045131896 0.000308717 0.011358640 -0.017716328 0.050929624 -0.050441955 -0.001707048 -0.003262848 0.005519699 0.007690845 0.002747392 -0.006136023 0.001180546 0.004827447 -0.002974707 0.000498564 0.002628657 -0.002896022 -0.000489596 -0.000486455 0.003492011 -0.000835806 -0.000131512 -0.001633973 0.000366424 -0.000485718 0.001311347 0.003693927 -0.046073676 0.039117197 -0.008129021 -0.003265111 -0.000917318 -0.005635347 0.001953323 0.000073206 0.002194848 -0.005644024 0.002384801 0.021689334 -0.012958786 -0.017652326 -0.000254493 -0.002581805 -0.005798984 0.001102495 0.002615675 0.003341533 0.003276103 -0.004176493 -0.007688855 -0.023466835 -0.000321761 -0.005805898 0.002542899 -0.002632900 0.008268190 0.001296251 0.001017269 0.002120273 -0.002999918 -0.002494257 -0.003693645 0.002346823 0.001040091 -0.004093333 -0.000237080 -0.001570723 -0.002269028 -0.000676784 -0.002738192 0.001317922 0.000842980 0.001246835 0.001889163 -0.002281874 -0.000085563 0.000885201 0.000241455 -0.001615196 0.000357859 0.001020847 0.000209784 -0.000048001 -0.001292933 0.000231980 -0.000026818 0.000475583 0.001035338 -0.000248794 0.002590416 0.005531486 -0.000246131 -0.006618735 0.000282805 -0.000988314 0.001168387 -0.003356446 0.006001907 0.005093424 0.002195114 -0.003417752 0.001786495 -0.004839637 0.003787849 -0.005146355 -0.001801936 -0.003785070 -0.000776693 -0.000246988 -0.000979804 0.000463325 0.000351287 0.000977003 0.001971772 -0.000674732 -0.000651649 0.050929624 0.011587759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1633.17066496982 -1633.17068133315 -0.000016363326 -1633.17068118843 0.000000144719 -1633.17068137792 -0.000000189490 -1633.17068141667 -0.000000038748 -1633.17068142083 -0.000000004164 -1633.17068142110 -0.000000000269 -1633.17068142112 -0.000000000016 -1633.17068142112 -0.000000000005 -1633.17068142 9 1.626862407145e+03 -7.175040261765e+03 2.249365621377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717808 -100.715655 -18.734087 -14.037345 -10.004187 -9.988848 -9.986304 -9.946430 -9.942181 -9.942146 -9.937875 -9.936429 -9.930911 -9.904517 -9.903634 -9.893840 -9.892197 -9.890289 -9.881572 -9.196730 -9.194643 -7.022543 -7.020513 -7.008840 -7.008310 -7.006642 -7.006246 -0.947820 -0.858924 -0.836935 -0.801944 -0.765351 -0.731285 -0.719091 -0.703535 -0.690399 -0.669303 -0.652117 -0.596251 -0.588995 -0.577295 -0.559799 -0.532795 -0.522638 -0.508063 -0.481235 -0.457825 -0.444878 -0.439688 -0.424747 -0.417214 -0.413242 -0.406834 -0.403887 -0.381884 -0.380475 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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 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74384 1.22401 0.97489 1.00974 1.09106 0.93004 1.79432 1.80026 1.79273 0.22777 0.22774 0.22808 0.81774 0.88882 0.79589 0.79372 0.92533 0.76893 0.74384 1.22401 0.97467 1.01028 1.08976 0.92735 1.78252 1.80243 1.80249 0.22882 0.22773 0.22732 0.66659 0.91505 0.92001 0.57246 0.97146 0.95397 1.13254 0.85916 0.97329 0.87061 1.25958 1.08081 1.02912 0.40913 0.32824 0.31413 1.15923 0.83104 0.82364 0.69343 0.96432 1.02758 1.07745 0.08235 0.17456 0.26370 1.17432 0.81419 0.73354 0.64833 0.75480 0.93652 0.94281 0.03227 0.16104 0.17531 1.17432 0.81414 0.73210 0.65689 0.94562 0.83253 0.85601 0.21084 0.05708 0.11681 1.17430 0.81424 0.72689 0.60605 0.86272 0.90641 0.88819 0.05183 0.16891 0.14247 1.17431 0.81422 0.72679 0.60502 0.91596 0.85579 0.88291 0.17767 0.03636 0.13767 1.17430 0.81430 0.72364 0.61056 0.85506 0.89815 0.89858 0.06975 0.14404 0.15217 1.17430 0.81431 0.72391 0.60845 0.91424 0.85803 0.88045 0.17628 0.04863 0.13860 1.17447 0.81400 0.78283 0.27476 0.88452 0.81585 0.80492 0.10905 0.11649 0.13577 1.17433 0.81383 0.75370 0.41621 0.91401 0.81507 0.87967 -0.05435 0.10719 -0.21817 1.17426 0.81436 0.72484 0.68665 0.90325 0.89977 0.89708 0.20151 0.19994 0.19500 1.17426 0.81437 0.72477 0.68694 0.91702 0.87696 0.90691 0.22825 0.15477 0.20858 1.17448 0.81379 0.74100 0.73933 0.86345 0.83469 0.83557 0.03631 0.19804 0.04508 1.17440 0.81401 0.75607 0.55040 0.90952 0.78491 0.91144 0.01515 0.24083 0.19046 1.17435 0.81404 0.75112 0.51589 0.89005 0.81710 0.92096 -0.03377 0.20616 0.15914 1.17437 0.81410 0.75302 0.51899 0.93107 0.79758 0.89143 0.08413 0.19406 0.06867 1.17451 0.81399 0.75138 0.65005 0.76250 0.84520 0.92458 -0.04657 0.20175 0.01622 0.50877 0.24120 0.51576 0.28409 0.51448 0.24406 0.51362 0.27177 0.51173 0.25192 0.51334 0.29992 0.51286 0.28328 0.51338 0.29172 0.51426 0.29719 0.51334 0.28271 0.51351 0.29257 0.51352 0.28550 0.51048 0.27104 0.51126 0.27204 0.51095 0.27969 0.51063 0.27546 0.51098 0.26890 0.51073 0.27759 0.51209 0.22641 0.50681 0.20881 0.51047 0.22702 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 Cl Cl O N 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 H -0.034909 -0.040767 -0.256630 -0.097282 -0.373124 -0.396344 -0.342011 -0.326704 -0.340552 -0.337203 0.087332 0.398518 -0.696664 -0.692822 -0.281742 -0.347185 -0.215029 -0.227407 -0.093603 0.250035 0.200152 0.241460 0.214610 0.236348 0.186738 0.203857 0.194903 0.188552 0.203947 0.193914 0.200983 0.218479 0.216698 0.209355 0.213910 0.220117 0.211672 0.261508 0.284376 0.262518 0.00000 -3.77651028e-01 -1.65658984e+00 4.43756195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9599 -4.2106 1.1279 4.4635 -127.9849 -132.4227 -129.8086 1.6562 -4.3425 4.9544 2.0872 -2.3506 0.2634 1.6562 -4.3425 4.9544 -138.9757 -49.1916 -56.5424 -29.7875 -20.8826 -33.2357 -7.8955 -21.1970 -3.8223 3.8669 -7544.4138 -3103.9798 -937.2223 -276.6305 -35.6511 -215.3400 -56.6252 -37.0787 -29.2333 -1760.0961 -1334.6740 -688.3958 0.1977 9.4632 -55.9594 0 -1633.1706814 3.081E-9 1.824E-5 1.5517845,-1.7476502,0.1958657,1.2313456,-3.2285189,3.683474 C01 [X(C15H21Cl2N1O1)] -0.377651 -1.6565898 0.4437562 @ 0.000016302 -0.000000116 0.000005311 0.000030428 0.000000715 0.000013429 -0.000017503 0.000039874 -0.000060097 -0.000037750 0.000021712 0.000045070 0.000001742 0.000008103 -0.000007175 0.000037651 0.000020863 -0.000028432 0.000013063 -0.000003531 0.000008437 -0.000007655 0.000003248 -0.000039449 -0.000008488 -0.000003176 -0.000011740 -0.000000425 0.000000499 0.000020430 0.000042883 -0.000090620 0.000067444 -0.000000777 0.000001510 -0.000037299 -0.000008461 0.000007985 0.000010738 0.000001267 -0.000019654 -0.000016271 -0.000017075 0.000008562 0.000035983 0.000006059 0.000010160 0.000022477 0.000008412 -0.000016307 -0.000019871 0.000005200 0.000003065 -0.000007074 -0.000040590 -0.000001348 0.000005692 -0.000002867 0.000011004 0.000003168 -0.000005832 0.000001646 0.000001658 -0.000004724 -0.000007213 0.000016723 -0.000003542 -0.000000224 -0.000016805 0.000000798 -0.000000778 0.000004487 0.000001260 -0.000003632 0.000001700 0.000001207 -0.000005264 0.000004028 -0.000006334 0.000003288 -0.000000852 0.000001964 0.000002745 0.000003781 -0.000001938 0.000003483 0.000006095 0.000000768 -0.000003120 -0.000012317 0.000000310 -0.000001204 -0.000011356 0.000004286 -0.000000712 0.000006994 0.000002705 0.000000805 0.000004641 0.000002809 -0.000003881 0.000004907 -0.000001525 0.000003791 -0.000008741 -0.000003338 -0.000000911 -0.000012272 -0.000002483 0.000004113 -0.000010655 -0.000004812 0.000007360 0.000000238 0.000001504 -0.000004334 0.000009273 -0.000004503 0.000001491 -0.000002295 281.07259999999985 AuxInfo=1/0/N:13,14,9,10,7,8,18,16,5,6,17,19,12,15,11,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s3s4;s11;s9;s10;s1s12;s12;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000221462 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,18,16,5,6,17,19,12,15,11,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s3s4;s11;s9;s10;s1s12;s12;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26014.inp" -scrdir="/scratch/" chk=000221462-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 000221462 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 35 35 16 14 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 1 34.9688527 34.9688527 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 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 1.0078250 3 3 0 2 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 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 (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| 0.000301 0.000067 0.089240 0.027176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.272555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.6415582032 248 564 248 80 80 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 40 40 40 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 0 281.07259999999985 AuxInfo=1/0/N:13,14,9,10,7,8,18,16,5,6,17,19,12,15,11,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s3s4;s11;s9;s10;s1s12;s12;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539962 0.000000 3.914821 6.794970 0.000000 3.520448 7.003976 2.331372 0.000000 4.550561 8.449167 2.772318 1.483941 0.000000 3.656392 6.817628 3.702657 1.479980 2.536515 0.000000 4.384720 9.105114 3.417103 2.518950 1.546051 3.407773 0.000000 5.076392 7.198535 4.543348 2.527994 3.308035 1.547095 4.512959 0.000000 5.867605 10.612847 4.526947 3.886204 2.561656 4.742340 1.545162 5.614481 0.000000 5.775669 7.525989 5.993046 3.892015 4.650531 2.565785 5.651738 1.545444 6.715576 0.000000 3.187288 6.162955 1.274360 1.381732 2.453490 2.533814 3.274311 3.468735 4.633714 4.835604 0.000000 2.811997 4.649517 2.410734 2.490831 3.849816 2.943358 4.601392 3.757147 6.051165 4.850835 1.519262 0.000000 6.300692 11.444952 5.577715 5.088063 3.943356 5.860112 2.569487 6.899276 1.543789 7.880169 5.729501 7.047667 0.000000 7.233644 8.278017 7.038012 5.097998 5.727590 3.947372 6.881316 2.571130 7.798504 1.543672 5.970490 5.967131 9.057019 0.000000 1.826796 4.087590 3.422026 3.331143 4.683311 3.471661 5.081362 4.522559 6.603649 5.319176 2.585981 1.412688 7.364891 6.578797 0.000000 4.115572 4.102814 3.129125 3.479306 4.779300 3.813877 5.771672 4.125966 7.136617 5.160969 2.527029 1.419290 8.252347 5.979171 2.418132 0.000000 2.771538 2.784018 4.641585 4.654466 6.054444 4.591844 6.483217 5.433392 8.009290 5.996497 3.884513 2.477292 8.735765 7.138392 1.408888 2.827302 0.000000 4.635543 2.795164 4.424335 4.757928 6.126694 4.852258 7.044706 5.092337 8.460597 5.843422 3.839947 2.471863 9.508645 6.568632 2.809178 1.410582 2.462746 0.000000 4.080457 1.820016 5.020762 5.209920 6.641194 5.153031 7.321759 5.651008 8.817246 6.210465 4.343537 2.829520 9.697008 7.108205 2.410645 2.422971 1.407567 1.408757 0.000000 5.154318 8.681949 2.405980 2.106455 1.104643 3.378910 2.177449 3.929454 2.800695 5.390099 2.562335 4.054522 4.235089 6.306948 5.076936 4.788370 6.422916 6.190621 6.866677 0.000000 5.322794 9.035531 3.762791 2.109185 1.106445 2.595898 2.192722 2.953907 2.810101 4.161006 3.310746 4.569964 4.250236 5.095866 5.420098 5.375004 6.737176 6.695779 7.261145 1.792758 0.000000 2.999073 5.878748 3.937052 2.119113 3.425506 1.102570 4.108001 2.177635 5.557752 2.812833 2.671592 2.503156 6.537578 4.244959 2.679312 3.407734 3.647544 4.211657 4.285315 4.207931 3.657889 0.000000 3.867749 7.645266 4.386370 2.105429 2.651399 1.107671 3.120552 2.186244 4.349286 2.780730 3.322627 3.862640 5.319409 4.228051 4.158012 4.866038 5.292600 5.868011 6.024888 3.689485 2.527156 1.774088 0.000000 3.886238 8.703854 2.938858 2.749076 2.167981 3.839760 1.106140 5.093456 2.184441 6.292556 3.032332 4.295383 2.813204 7.579844 4.663227 5.522750 6.049691 6.745082 6.941711 2.501799 3.092613 4.316968 3.726663 0.000000 4.080833 9.056215 4.125310 2.764324 2.186388 3.189805 1.109159 4.414687 2.183958 5.306046 3.691309 4.787711 2.802201 6.640221 5.026486 6.048779 6.374930 7.219584 7.332588 3.095206 2.549970 3.791173 2.594003 1.780924 0.000000 5.248057 6.555842 4.336688 2.792339 3.757050 2.176076 5.098209 1.108562 6.242655 2.184848 3.321580 3.369812 7.583067 2.809879 4.311985 3.375204 5.085203 4.293441 5.045999 4.133476 3.588921 2.505956 3.094356 5.523944 5.158552 0.000000 5.808251 8.188794 4.704303 2.753374 3.023114 2.186799 4.321878 1.108666 5.167540 2.182113 3.833328 4.459709 6.546633 2.801702 5.365178 4.819539 6.383128 5.915321 6.592635 3.540747 2.373578 3.093970 2.562321 5.056665 4.356105 1.778251 0.000000 6.494725 11.100815 5.197944 4.172664 2.790127 4.784552 2.183666 5.423948 1.109839 6.397949 5.147486 6.544347 2.181490 7.358318 7.157188 7.560787 8.550669 8.895126 9.307499 3.133939 2.581454 5.715927 4.283109 3.099566 2.543684 6.154418 4.824185 0.000000 6.363811 10.813025 4.321718 4.165506 2.783101 5.241267 2.177017 5.995673 1.108838 7.241172 4.699936 6.193607 2.180295 8.223713 6.902312 7.150823 8.306148 8.516903 9.001238 2.564876 3.129047 6.075642 5.048130 2.527898 3.095351 6.471797 5.474974 1.776758 0.000000 5.920079 8.304558 6.423257 4.157131 4.690534 2.792705 5.461918 2.181218 6.416555 1.109548 5.282197 5.459244 7.462257 2.180563 5.799988 5.983062 6.564880 6.720563 6.966888 5.563746 4.090449 3.149130 2.547998 6.206029 4.954424 3.098822 2.538071 6.002019 7.072617 0.000000 5.381573 6.706580 6.163941 4.187643 5.196999 2.789548 6.099384 2.180380 7.313594 1.109037 4.928834 4.618612 8.390717 2.180643 4.851189 4.899712 5.320501 5.353770 5.533130 5.960782 4.897910 2.582132 3.087849 6.598149 5.678328 2.536503 3.096186 7.117394 7.872406 1.775207 0.000000 6.002341 11.174767 5.342545 5.249526 4.264972 6.163014 2.830597 7.333918 2.196117 8.391003 5.640686 6.898542 1.105874 9.637836 7.127095 8.128439 8.463191 9.337259 9.460050 4.449297 4.811577 6.713450 5.732638 2.623076 3.157340 7.920287 7.092445 3.106709 2.544049 8.057838 8.800655 0.000000 7.402885 12.503834 6.441954 6.022024 4.758901 6.800609 3.533632 7.723394 2.202774 8.694667 6.679384 8.050786 1.105423 9.782338 8.433206 9.205728 9.812590 10.495559 10.742042 4.922573 4.937106 7.543721 6.247185 3.826114 3.820705 8.415487 7.256084 2.528677 2.526375 8.241577 9.282337 1.787014 0.000000 6.144288 11.458359 6.080168 5.259318 4.273601 5.781733 2.839179 6.876368 2.199056 7.675566 6.024341 7.220417 1.106368 8.911321 7.378775 8.497097 8.707766 9.689105 9.756953 4.805422 4.477209 6.391991 5.072288 3.182936 2.619078 7.666261 6.604855 2.547936 3.107715 7.135572 8.132857 1.785666 1.787408 0.000000 7.395326 7.750166 6.958005 5.281749 6.044999 4.274579 7.323772 2.839435 8.306051 2.198474 5.935954 5.776908 9.630903 1.106052 6.476860 5.531552 6.912299 6.006841 6.670242 6.485163 5.531103 4.460065 4.796874 7.923190 7.197578 2.626402 3.165728 7.952063 8.623213 3.107646 2.546381 10.136542 10.379394 9.573599 0.000000 7.854722 8.720314 8.034134 6.028700 6.673961 4.761711 7.723563 3.533957 8.634356 2.201361 6.917571 6.813418 9.815857 1.105186 7.273852 6.838550 7.718528 7.291034 7.703750 7.323697 6.019539 4.935438 4.904288 8.438761 7.367658 3.825063 3.817221 8.150761 9.136484 2.524417 2.526000 10.425916 10.538294 9.573537 1.786302 0.000000 7.797284 9.175172 7.187201 5.255012 5.610110 4.274999 6.796559 2.837835 7.520920 2.198564 6.231675 6.470639 8.826769 1.106231 7.217812 6.513820 7.914754 7.256686 7.905927 6.116757 4.823352 4.811551 4.465347 7.595520 6.636277 3.173187 2.615608 6.962925 7.892449 2.547627 3.107699 9.492752 9.452237 8.735483 1.785936 1.786681 0.000000 4.979070 4.966073 3.070626 3.569515 4.670104 4.055171 5.849048 4.084782 7.075938 5.256006 2.698572 2.168608 8.314740 5.876493 3.409659 1.094782 3.921693 2.171235 3.417299 4.483418 5.185029 3.922475 5.143380 5.687766 6.272326 3.204529 4.576791 7.437083 6.958965 6.131196 5.190486 8.250388 9.191068 8.663607 5.347628 6.822470 6.267148 0.000000 2.891020 2.924413 5.504939 5.443352 6.800681 5.284273 7.045034 6.220425 8.571396 6.628961 4.764868 3.463897 9.147436 7.826013 2.182178 3.919580 1.092345 3.454509 2.184617 7.250615 7.486165 4.274907 5.830952 6.569901 6.815751 5.982494 7.200680 9.138485 8.949148 7.092474 5.861559 8.828203 10.243165 9.023963 7.670256 8.304707 8.652386 5.013838 0.000000 5.728463 2.930297 5.187870 5.607551 6.923501 5.687504 7.950393 5.693658 9.316410 6.387014 4.708713 3.462680 10.431132 6.891207 3.902226 2.183426 3.450281 1.093081 2.178953 6.894049 7.429461 5.115164 6.741299 7.683266 8.178927 4.766185 6.463207 9.712358 9.303148 7.350588 5.917490 10.278163 11.387470 10.655838 6.179354 7.593574 7.568755 2.512657 4.354917 0.000000 C15H21Cl2NO 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 0 281.07259999999985 AuxInfo=1/0/N:13,14,9,10,7,8,18,16,5,6,17,19,12,15,11,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s3s4;s11;s9;s10;s1s12;s12;s15;s16;s2s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3695755 0.1612707 0.1305762 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= 13530 NPrTT= 66163 LenC2= 11586 LenP2D= 35528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.73D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1632.71047810607 -1632.09865009133 0.611828014736 -1632.74113577131 -0.642485679970 -1632.97054685889 -0.229411087582 -1633.11691190822 -0.146365049336 -1633.16034717597 -0.043435267748 -1633.16882871529 -0.008481539321 -1633.17028324645 -0.001454531157 -1633.17043537740 -0.000152130955 -1633.17045205040 -0.000016672998 -1633.17045557865 -0.000003528249 -1633.17068335437 -0.000227775716 -1633.17068518522 -0.000001830855 -1633.17068353883 0.000001646396 -1633.17068565706 -0.000002118230 -1633.17068576835 -0.000000111289 -1633.17068577108 -0.000000002734 -1633.17068577130 -0.000000000221 -1633.17068577130 -0.000000000005 -1633.17068577 19 1.626862414137e+03 -7.175040277281e+03 2.249365619169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 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= 760000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.63D+02 8.23D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.20D+01 2.99D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.08D-01 1.22D-01. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.06D-04 2.79D-03. 67 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.26D-07 2.64D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.06D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.34D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.287 6.634 161.424 3.085 11.509 160.978 403.245 11.087 256.630 3.356 23.032 323.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4409.700S Mon Dec 4 23:13:16 2017 -100.71782 -100.71566 -18.73409 -14.03733 -10.00419 -9.98885 -9.98630 -9.94643 -9.94218 -9.94215 -9.93787 -9.93642 -9.93091 -9.90451 -9.90363 -9.89384 -9.89220 -9.89029 -9.88157 -9.19674 -9.19464 -7.02255 -7.02051 -7.00885 -7.00832 -7.00664 -7.00625 -0.94782 -0.85892 -0.83694 -0.80195 -0.76535 -0.73128 -0.71909 -0.70354 -0.69040 -0.66930 -0.65212 -0.59625 -0.58899 -0.57730 -0.55980 -0.53279 -0.52264 -0.50806 -0.48123 -0.45783 -0.44488 -0.43968 -0.42475 -0.41721 -0.41324 -0.40683 -0.40389 -0.38188 -0.38047 -0.37481 -0.36608 -0.35978 -0.35738 -0.35091 -0.34532 -0.34248 -0.32632 -0.32556 -0.31694 -0.30893 -0.30767 -0.30178 -0.29967 -0.29254 -0.29157 -0.28940 -0.28423 -0.28055 -0.27896 -0.24664 -0.23734 -0.20654 -0.20175 -0.06878 -0.06623 -0.04622 -0.02737 -0.00541 0.06372 0.07192 0.07523 0.08267 0.08370 0.09349 0.10204 0.10574 0.11552 0.12409 0.12732 0.13448 0.13901 0.14214 0.14990 0.15087 0.15278 0.15519 0.16150 0.16813 0.17126 0.17190 0.17821 0.18294 0.19002 0.19690 0.19959 0.20516 0.21053 0.21502 0.22362 0.22428 0.23167 0.24626 0.25256 0.26004 0.26545 0.26728 0.26843 0.27524 0.27685 0.28437 0.29576 0.29820 0.30499 0.31365 0.32248 0.32736 0.33133 0.33584 0.33891 0.34120 0.34876 0.36007 0.36623 0.37481 0.38262 0.38606 0.39273 0.40108 0.40619 0.41328 0.41689 0.42623 0.42984 0.44528 0.45274 0.46275 0.46877 0.47823 0.48986 0.49588 0.50428 0.51004 0.51900 0.53147 0.55020 0.56484 0.57544 0.59093 0.59386 0.62518 0.63755 0.65392 0.67367 0.68755 0.69283 0.71538 0.71905 0.74442 0.75303 0.77449 0.80269 0.80352 0.84656 0.85808 0.86288 0.87208 0.87760 0.90015 0.92033 0.93346 0.94201 0.95205 0.95725 0.97888 0.98659 0.99189 1.00418 1.02412 1.03354 1.04338 1.05824 1.07538 1.08212 1.08750 1.09640 1.10578 1.12709 1.14299 1.15370 1.16655 1.17139 1.19086 1.20190 1.20695 1.23225 1.24909 1.25666 1.29384 1.31939 1.39074 1.43827 1.50601 1.53701 1.72798 5.86223 5.88046 5.89172 5.89754 5.90265 5.93373 8.77004 8.86624 22.26788 22.47460 22.48883 22.50819 22.55065 22.56020 22.57851 22.60119 22.63339 22.64342 22.64916 22.65990 22.66508 22.68060 22.76173 31.50743 41.56900 217.66565 217.77993 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 Cl Cl O N 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 H -0.034933 -0.040798 -0.256635 -0.097156 -0.373190 -0.396622 -0.342068 -0.326535 -0.340600 -0.337110 0.087381 0.398364 -0.696653 -0.692829 -0.281631 -0.347040 -0.215126 -0.227406 -0.093536 0.250031 0.200165 0.241517 0.214646 0.236377 0.186771 0.203790 0.194881 0.188568 0.203967 0.193870 0.200955 0.218481 0.216699 0.209358 0.213901 0.220111 0.211663 0.261468 0.284379 0.262524 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 Cl Cl O N C C C C C C C C C C C C C C C -0.034933 -0.040798 -0.256635 -0.097156 0.077006 0.059541 0.081080 0.072136 0.051935 0.057716 0.087381 0.398364 -0.052114 -0.047154 -0.281631 -0.085572 0.069253 0.035117 -0.093536 0.00000 -5.36837264e-01 1.58360602e+00 -5.36002187e-01 2.55286700e+02 6.63350568e+00 1.61423989e+02 3.08492503e+00 1.15091543e+01 1.60977988e+02 -11.7847 -5.3154 -0.0016 0.0009 0.0020 7.2965 15.8914 22.7104 27.4957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6760 22.1675 27.4002 33.8413 51.1240 60.9458 66.6737 87.2181 106.8903 115.1553 127.5570 155.1701 160.1815 173.4260 179.9456 221.1280 232.8823 244.0246 255.0444 278.8831 292.4978 361.4809 369.9260 375.3931 393.9255 401.0685 432.5269 472.1535 488.2804 542.3772 575.4746 650.8703 684.3359 704.7502 730.0694 731.6865 737.4566 768.2265 786.0707 790.2578 828.2991 865.9090 893.3481 901.5969 907.3426 922.8233 945.1803 956.6273 1012.6746 1014.5055 1030.2429 1070.2982 1073.9233 1081.8350 1096.5151 1106.8929 1111.1730 1114.8354 1138.9310 1187.1600 1199.7359 1226.3870 1246.6816 1254.9133 1263.6108 1269.4555 1284.7870 1287.2019 1295.3907 1308.6799 1339.6569 1344.2163 1346.2736 1356.3973 1364.1781 1375.0107 1391.2247 1391.9976 1416.4562 1446.7512 1455.3952 1465.1407 1468.8519 1469.3522 1477.0926 1477.9535 1478.2562 1478.8860 1487.9139 1488.7976 1560.3560 1566.4472 1588.0367 2963.9925 2964.2255 2973.2146 2975.2065 2975.7331 2977.7980 2993.2323 3001.3366 3005.8498 3011.2701 3034.1730 3044.8764 3070.0404 3071.2805 3074.2266 3075.7106 3076.8900 3081.3228 3151.7875 3179.5829 3184.3721 6.5400 3.8323 5.0609 5.8506 2.0621 3.1930 3.2267 1.8052 2.6034 2.3427 5.9607 4.1128 4.4743 5.3519 10.3483 2.9477 1.1570 1.1446 5.1807 4.1901 3.6614 5.6953 3.0312 4.9448 4.6164 3.5868 3.0550 4.7367 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