Gaussian 09 GINC-KIMIK2065 CBGUSER 000205513 EM64L-G09RevD.01 15-Nov-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 253.64159999999987 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,15,10,7,3,4,8,9,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3/rA:37ClNCCC3C3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s6s7;s2;s5;s6;s8;s9;s1s10;s11;s12;s13s16;s14s17;s3;s3;s4;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23566.inp" -scrdir="/scratch/" chk=000205513.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 000205513 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 15 3 4 10 5 20 21 6 22 23 8 11 9 12 8 9 24 25 13 14 15 26 27 16 28 17 29 18 30 19 31 32 33 18 34 19 35 36 37 1.797 1.4916 1.491 1.4938 1.5115 1.1177 1.1149 1.5116 1.1148 1.1184 1.4066 1.4043 1.4065 1.4043 1.5068 1.5071 1.1113 1.1108 1.4046 1.4047 1.5307 1.1137 1.1135 1.3957 1.0896 1.3957 1.0898 1.3955 1.0886 1.3954 1.0886 1.1039 1.1059 1.3985 1.0883 1.3985 1.0882 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 8 4 4 9 8 8 8 9 9 24 5 5 7 6 6 7 2 2 2 15 15 26 5 5 16 6 6 17 8 8 18 9 9 19 1 1 1 10 10 32 11 11 18 12 12 19 13 13 16 14 14 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 10 10 5 20 21 20 21 21 6 22 23 22 23 23 8 11 11 9 12 12 9 24 25 24 25 25 7 13 13 7 14 14 15 26 27 26 27 27 16 28 28 17 29 29 18 30 30 19 31 31 10 32 33 32 33 33 18 34 34 19 35 35 16 36 36 17 37 37 114.6456 113.496 113.1672 117.7636 105.3791 108.6397 109.7281 109.5279 105.0091 117.5554 108.6833 105.3035 109.5922 109.8696 105.0672 122.1645 118.5785 119.2434 122.1953 118.5426 119.246 109.4716 110.9063 110.6047 110.9066 110.5711 104.3022 121.5083 119.6466 118.8347 121.569 119.6371 118.7864 107.0929 113.4918 110.3405 110.6454 109.7228 105.5499 120.8335 119.7526 119.4138 120.8366 119.7685 119.3949 120.5909 119.7607 119.6469 120.6026 119.7488 119.6474 108.1152 107.5702 107.8955 112.5512 111.9613 108.5528 119.8044 120.0647 120.1308 119.8055 120.0714 120.1231 119.8789 120.038 120.0827 119.8722 120.0416 120.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 20 20 21 21 2 2 22 22 23 23 3 3 11 11 3 3 8 8 4 4 12 12 4 4 9 9 9 9 24 24 25 25 8 8 24 24 25 25 5 5 7 7 6 6 7 7 2 2 2 26 26 26 27 27 27 5 5 28 28 6 6 29 29 8 8 30 30 9 9 31 31 11 11 34 34 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 20 21 5 20 21 6 22 23 6 22 23 15 26 27 15 26 27 8 11 8 11 8 11 9 12 9 12 9 12 7 13 7 13 16 28 16 28 7 14 7 14 17 29 17 29 5 13 5 13 5 13 6 14 6 14 6 14 18 30 18 30 19 31 19 31 1 32 33 1 32 33 1 32 33 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 13 36 13 36 14 37 14 37 -86.3635 150.9232 38.8226 45.8142 -76.8991 171.0003 86.3337 -38.8161 -150.9661 -46.0001 -171.1499 76.7001 85.165 -37.2378 -155.4588 -141.9429 95.6542 -22.5668 76.2854 -105.0656 -163.2387 15.4103 -48.4612 130.1878 -76.0887 105.3844 48.6094 -129.9175 163.5718 -14.9551 -3.0614 178.1248 178.2983 -0.5155 -178.2673 1.8755 0.422 -179.4352 2.5557 -178.4519 -178.9274 0.065 178.5474 -1.388 -0.0239 -179.9593 -87.1535 91.6697 35.5453 -145.6315 150.7678 -30.409 87.6637 -91.3371 -35.035 145.9642 -150.2376 30.7617 0.2182 179.7734 -178.6274 0.9278 -0.0179 -179.6119 179.0025 -0.5914 176.4967 -64.8333 57.7774 -59.3422 59.3278 -178.0616 56.7237 175.3937 -61.9957 -0.0233 -179.895 179.8343 -0.0374 -0.0649 179.8775 179.8708 -0.1868 0.1831 179.9552 -179.3726 0.3995 -0.0711 -179.9283 179.5233 -0.3339 -0.2807 179.9473 179.5909 -0.1811 0.1121 179.9692 -179.8303 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10992 LenP2D= 35975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.56D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00388 0.00662 0.00868 0.00990 0.01170 0.01226 0.01458 0.01479 0.01679 0.01776 0.02075 0.02081 0.02083 0.02084 0.02092 0.02095 0.02122 0.02124 0.02125 0.02126 0.02137 0.02137 0.02396 0.04281 0.04654 0.04819 0.05111 0.05582 0.05666 0.06218 0.06607 0.06917 0.07901 0.08674 0.09215 0.09882 0.10110 0.10487 0.10555 0.10970 0.12233 0.14276 0.15399 0.15890 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16314 0.19544 0.21446 0.22000 0.22001 0.22068 0.22440 0.22624 0.22852 0.23154 0.24319 0.24506 0.24615 0.24774 0.29581 0.30084 0.30593 0.31008 0.31030 0.31781 0.31917 0.32096 0.32109 0.32143 0.32370 0.32473 0.32521 0.32968 0.33162 0.33279 0.33811 0.34841 0.34871 0.34965 0.34972 0.34982 0.35001 0.35018 0.35155 0.36574 0.40004 0.41197 0.41427 0.41443 0.44359 0.44871 0.45329 0.45723 0.45736 0.46017 0.46243 0.48066 RFO step: Lambda=-5.52539016D-08. 1 2 0.00108961 0.00000088 0.00000064 0.00000032 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 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 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 3.59920 2.79330 2.79349 2.77714 2.89958 2.09465 2.09235 2.89885 2.09228 2.09480 2.69732 2.67879 2.69706 2.67887 2.89358 2.89373 2.08937 2.08883 2.67644 2.67627 2.90647 2.09120 2.09006 2.67003 2.07461 2.66987 2.07469 2.67027 2.07333 2.67028 2.07328 2.07897 2.07885 2.66806 2.07038 2.66810 2.07037 2.07057 2.07060 2.09641 2.04888 2.05047 2.02966 1.89043 1.87177 1.88253 1.92856 1.85293 2.02774 1.87262 1.89042 1.92961 1.88327 1.85226 2.12930 2.07637 2.07752 2.12946 2.07577 2.07795 1.97811 1.91530 1.89370 1.91720 1.89365 1.86201 2.12515 2.07710 2.08087 2.12615 2.07677 2.08019 1.89332 1.94109 1.93677 1.91850 1.91795 1.85626 2.12122 2.07631 2.08562 2.12110 2.07590 2.08616 2.12017 2.07730 2.08571 2.12020 2.07731 2.08567 1.92658 1.84063 1.84227 1.95939 1.95868 1.92902 2.08321 2.09823 2.10174 2.08293 2.09841 2.10184 2.08708 2.09603 2.10007 2.08734 2.09594 2.09990 -1.57855 2.58246 0.58944 1.11534 -1.00684 -2.99986 1.57831 -0.59039 -2.58307 -1.11518 2.99931 1.00663 1.76071 -0.35123 -2.41390 -1.81664 2.35460 0.29193 1.22633 -1.91778 -2.93050 0.20857 -0.91217 2.22690 -1.22278 1.91572 0.91628 -2.22841 2.93480 -0.20989 -0.01969 3.13356 3.12442 -0.00551 3.13904 -0.01139 -0.00499 3.12775 0.01194 3.14031 -3.12655 0.00182 -3.13116 0.01797 0.00743 -3.12663 -1.51652 1.61338 0.63384 -2.51944 2.66215 -0.49113 1.52369 -1.60466 -0.62562 2.52922 -2.65495 0.49989 0.01162 -3.12690 -3.11861 0.02606 -0.00942 3.12984 3.11930 -0.02462 -3.13884 -1.09069 1.09459 -1.01301 1.03514 -3.06276 1.02417 3.07232 -1.02558 0.00956 -3.13717 -3.12314 0.01332 -0.00914 3.13687 3.12488 -0.01230 -0.00712 3.13854 3.13139 -0.00614 0.00779 -3.13829 -3.13146 0.00565 -0.00349 3.13403 -3.13993 -0.00241 0.00151 -3.13559 3.13868 0.00158 0.00009 0.00003 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00003 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00001 -0.00006 0.00005 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00009 -0.00001 0.00004 -0.00005 -0.00006 -0.00001 0.00008 0.00002 0.00002 -0.00008 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 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0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00002 0.00000 0.00001 0.00003 0.00022 0.00012 -0.00003 0.00023 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00019 0.00006 -0.00009 0.00014 -0.00013 0.00002 0.00007 -0.00008 -0.00004 0.00006 0.00001 -0.00013 0.00004 0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00021 0.00005 0.00012 0.00003 0.00011 -0.00009 0.00001 0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00004 -0.00014 0.00026 -0.00009 0.00005 -0.00011 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00011 -0.00001 -0.00005 0.00002 0.00012 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00042 0.00034 0.00044 -0.00015 -0.00023 -0.00013 -0.00019 -0.00029 -0.00017 0.00035 0.00024 0.00036 0.00074 0.00092 0.00098 0.00016 0.00034 0.00040 0.00018 -0.00005 0.00016 -0.00007 0.00011 -0.00012 -0.00049 -0.00045 -0.00039 -0.00036 -0.00040 -0.00036 -0.00017 -0.00021 0.00006 0.00003 0.00017 0.00008 -0.00005 -0.00015 0.00015 0.00028 0.00012 0.00025 -0.00017 -0.00018 -0.00014 -0.00014 0.00003 0.00006 -0.00004 0.00000 -0.00005 -0.00002 0.00005 -0.00008 0.00011 -0.00002 0.00014 0.00001 -0.00003 0.00004 -0.00006 0.00001 -0.00017 -0.00010 -0.00005 0.00002 -0.00023 -0.00030 -0.00018 -0.00044 -0.00050 -0.00039 -0.00060 -0.00067 -0.00055 0.00007 -0.00007 0.00017 0.00003 -0.00005 0.00006 -0.00005 0.00006 0.00005 0.00010 -0.00002 0.00003 -0.00002 0.00003 -0.00009 -0.00005 -0.00007 -0.00012 0.00007 0.00002 0.00013 0.00009 0.00002 -0.00002 0.00034 0.00005 -0.00004 0.00016 0.00007 0.00001 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00007 0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00004 -0.00013 0.00023 -0.00014 0.00005 0.00002 -0.00014 -0.00004 0.00013 0.00003 -0.00011 -0.00003 0.00002 -0.00006 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00025 0.00006 0.00014 0.00003 0.00011 -0.00009 -0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00004 0.00006 -0.00017 0.00032 -0.00012 0.00002 -0.00011 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00024 0.00003 -0.00011 0.00006 0.00018 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00066 0.00059 0.00068 -0.00005 -0.00012 -0.00003 -0.00045 -0.00053 -0.00042 0.00021 0.00013 0.00024 0.00224 0.00245 0.00250 0.00154 0.00175 0.00180 0.00029 0.00005 0.00028 0.00003 0.00016 -0.00008 -0.00056 -0.00046 -0.00044 -0.00034 -0.00053 -0.00043 -0.00028 -0.00025 -0.00004 -0.00001 0.00021 0.00011 -0.00002 -0.00013 0.00027 0.00030 0.00017 0.00020 -0.00023 -0.00024 -0.00013 -0.00014 0.00010 0.00007 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00002 0.00008 0.00005 0.00000 0.00004 0.00003 0.00006 -0.00012 -0.00006 -0.00009 -0.00002 -0.00052 -0.00060 -0.00035 -0.00077 -0.00084 -0.00059 -0.00096 -0.00104 -0.00079 0.00006 -0.00002 0.00017 0.00009 -0.00003 0.00005 -0.00002 0.00006 0.00003 0.00008 0.00000 0.00005 -0.00004 -0.00001 -0.00010 -0.00008 -0.00007 -0.00012 0.00002 -0.00004 0.00011 0.00009 0.00003 0.00000 3.59955 2.79335 2.79345 2.77731 2.89965 2.09466 2.09238 2.89889 2.09231 2.09480 2.69731 2.67881 2.69700 2.67889 2.89356 2.89373 2.08939 2.08884 2.67644 2.67629 2.90641 2.09113 2.09012 2.67004 2.07460 2.66987 2.07467 2.67027 2.07332 2.67027 2.07327 2.07898 2.07884 2.66805 2.07038 2.66810 2.07037 2.07057 2.07059 2.09623 2.04892 2.05033 2.02989 1.89028 1.87182 1.88255 1.92842 1.85288 2.02787 1.87266 1.89031 1.92958 1.88329 1.85220 2.12935 2.07632 2.07751 2.12947 2.07576 2.07796 1.97786 1.91536 1.89384 1.91723 1.89376 1.86192 2.12515 2.07712 2.08086 2.12609 2.07679 2.08023 1.89338 1.94093 1.93708 1.91838 1.91797 1.85615 2.12121 2.07635 2.08560 2.12109 2.07594 2.08613 2.12016 2.07733 2.08569 2.12018 2.07734 2.08567 1.92634 1.84067 1.84216 1.95945 1.95886 1.92907 2.08322 2.09822 2.10173 2.08294 2.09840 2.10184 2.08709 2.09602 2.10007 2.08735 2.09592 2.09990 -1.57789 2.58305 0.59012 1.11529 -1.00696 -2.99989 1.57786 -0.59092 -2.58349 -1.11497 2.99944 1.00687 1.76295 -0.34878 -2.41140 -1.81511 2.35636 0.29373 1.22663 -1.91773 -2.93022 0.20860 -0.91201 2.22682 -1.22335 1.91525 0.91584 -2.22875 2.93427 -0.21031 -0.01997 3.13331 3.12439 -0.00552 3.13926 -0.01129 -0.00502 3.12762 0.01221 3.14061 -3.12639 0.00202 -3.13138 0.01773 0.00731 -3.12677 -1.51642 1.61346 0.63385 -2.51946 2.66217 -0.49114 1.52368 -1.60470 -0.62556 2.52924 -2.65487 0.49994 0.01162 -3.12686 -3.11858 0.02612 -0.00954 3.12978 3.11921 -0.02464 -3.13937 -1.09129 1.09424 -1.01378 1.03429 -3.06336 1.02320 3.07128 -1.02637 0.00963 -3.13719 -3.12297 0.01340 -0.00917 3.13692 3.12486 -0.01224 -0.00708 3.13862 3.13139 -0.00609 0.00775 -3.13830 -3.13157 0.00557 -0.00356 3.13391 -3.13992 -0.00245 0.00162 -3.13550 3.13871 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000011 0.005804 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.502592e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 15 3 4 10 5 20 21 6 22 23 8 11 9 12 8 9 24 25 13 14 15 26 27 16 28 17 29 18 30 19 31 32 33 18 34 19 35 36 37 1.9046 1.4782 1.4783 1.4696 1.5344 1.1084 1.1072 1.534 1.1072 1.1085 1.4274 1.4176 1.4272 1.4176 1.5312 1.5313 1.1056 1.1054 1.4163 1.4162 1.538 1.1066 1.106 1.4129 1.0978 1.4128 1.0979 1.413 1.0972 1.4131 1.0971 1.1001 1.1001 1.4119 1.0956 1.4119 1.0956 1.0957 1.0957 -DE/DX = 0.0001|-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 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 3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 8 4 4 9 8 8 8 9 9 24 5 5 7 6 6 7 2 2 2 15 15 26 5 5 16 6 6 17 8 8 18 9 9 19 1 1 1 10 10 32 11 11 18 12 12 19 13 13 16 14 14 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 10 10 5 20 21 20 21 21 6 22 23 22 23 23 8 11 11 9 12 12 9 24 25 24 25 25 7 13 13 7 14 14 15 26 27 26 27 27 16 28 28 17 29 29 18 30 30 19 31 31 10 32 33 32 33 33 18 34 34 19 35 35 16 36 36 17 37 37 120.1156 117.3922 117.4832 116.2908 108.3136 107.2445 107.8611 110.4984 106.1648 116.1807 107.2934 108.3132 110.5586 107.9033 106.1268 121.9999 118.9671 119.0329 122.009 118.9329 119.0579 113.3373 109.7385 108.5011 109.8475 108.498 106.6851 121.7624 119.0092 119.2251 121.8195 118.9903 119.1859 108.4791 111.2165 110.9686 109.9218 109.8902 106.3561 121.5371 118.9637 119.4973 121.5302 118.9401 119.5283 121.4769 119.0205 119.5023 121.4788 119.0211 119.5 110.385 105.4604 105.5543 112.2648 112.224 110.5247 119.3589 120.2198 120.4206 119.3433 120.2299 120.4263 119.5808 120.0937 120.3251 119.5959 120.0882 120.3153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 20 20 21 21 2 2 22 22 23 23 3 3 11 11 3 3 8 8 4 4 12 12 4 4 9 9 9 9 24 24 25 25 8 8 24 24 25 25 5 5 7 7 6 6 7 7 2 2 2 26 26 26 27 27 27 5 5 28 28 6 6 29 29 8 8 30 30 9 9 31 31 11 11 34 34 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 20 21 5 20 21 6 22 23 6 22 23 15 26 27 15 26 27 8 11 8 11 8 11 9 12 9 12 9 12 7 13 7 13 16 28 16 28 7 14 7 14 17 29 17 29 5 13 5 13 5 13 6 14 6 14 6 14 18 30 18 30 19 31 19 31 1 32 33 1 32 33 1 32 33 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 13 36 13 36 14 37 14 -90.4441 147.9641 33.7721 63.9043 -57.6876 -171.8795 90.4304 -33.8266 -147.9988 -63.8953 171.8478 57.6756 100.8813 -20.124 -138.3064 -104.0859 134.9088 16.7264 70.2636 -109.8808 -167.9053 11.9502 -52.2636 127.592 -70.0603 109.7625 52.499 -127.6783 168.1517 -12.0256 -1.1284 179.5399 179.0161 -0.3156 179.854 -0.6529 -0.2861 179.207 0.6842 179.9266 -179.1383 0.104 -179.4022 1.0294 0.4259 -179.1425 -86.8902 92.4401 36.3161 -144.3536 152.5299 -28.1398 87.3009 -91.94 -35.8454 144.9137 -152.1174 28.6417 0.6657 -179.1581 -178.6832 1.4929 -0.5398 179.3267 178.7228 -1.4107 -179.8425 -62.4921 62.7154 -58.0413 59.3091 -175.4834 58.6804 176.0309 -58.7616 0.548 -179.7465 -178.9425 0.763 -0.5236 179.7292 179.0424 -0.7048 -0.4077 179.825 179.4153 -0.3521 0.4462 -179.8107 -179.4197 0.3235 -0.2001 179.5667 -179.905 -0.1382 0.0865 -179.6561 179.8331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74381 1.22407 0.97361 1.01224 1.07877 0.92289 1.80263 1.80082 1.78526 0.22761 0.22775 0.22867 0.91880 0.89588 0.70186 0.97131 0.93137 0.58543 1.15943 0.83083 0.83431 0.73875 0.91867 1.08195 0.99850 0.07267 0.28051 0.13384 1.17430 0.81407 0.72540 0.72976 0.90099 0.83951 0.90467 0.26285 0.12297 0.17844 1.17430 0.81408 0.72648 0.73021 0.79929 0.93453 0.90915 0.09176 0.27736 0.20721 1.17434 0.81381 0.75400 0.38769 0.90228 0.86791 0.83915 -0.16174 -0.03772 0.07012 1.17434 0.81381 0.75544 0.38237 0.84592 0.91414 0.84872 0.06484 -0.22999 0.04672 1.17417 0.81408 0.71400 0.79980 0.88474 0.92551 0.90432 0.13554 0.24697 0.20205 1.17436 0.81379 0.75664 0.39085 0.88130 0.88635 0.83190 -0.11253 -0.04060 0.03970 1.17436 0.81380 0.75650 0.39215 0.83991 0.91727 0.84239 0.06014 -0.19879 0.01198 1.17433 0.81415 0.73061 0.64457 0.90707 0.91141 0.81342 0.09019 0.12415 0.10615 1.17436 0.81396 0.75394 0.53871 0.90702 0.89101 0.83085 0.15496 0.17745 0.17755 1.17437 0.81398 0.75411 0.53454 0.84629 0.94001 0.84292 0.14778 0.21263 0.16070 1.17435 0.81399 0.75284 0.54008 0.91132 0.89036 0.83249 0.14883 0.17986 0.15730 1.17435 0.81399 0.75287 0.53900 0.84910 0.94061 0.84423 0.13088 0.21512 0.14118 1.17440 0.81403 0.73363 0.77743 0.94017 0.92272 0.75619 0.20363 0.23031 0.08981 1.17437 0.81412 0.75433 0.52359 0.91301 0.87731 0.83553 0.13559 0.04368 0.17767 1.17437 0.81412 0.75419 0.52482 0.85185 0.92520 0.84867 0.17904 0.00777 0.17183 1.17438 0.81411 0.75518 0.52074 0.89703 0.89199 0.83434 0.01602 0.15016 0.19765 1.17438 0.81411 0.75507 0.52063 0.85002 0.92560 0.84805 0.17213 0.00473 0.18755 0.51322 0.25201 0.51155 0.27362 0.51206 0.27202 0.51222 0.24933 0.51203 0.28025 0.51142 0.25156 0.50880 0.23542 0.51082 0.23504 0.52002 0.24389 0.51991 0.23573 0.52077 0.24531 0.52080 0.24513 0.51314 0.22521 0.50772 0.21484 0.51940 0.24821 0.51958 0.24820 0.51946 0.25001 0.51953 0.25020 1.0106 -1.9366 1.4707 2.6333 -116.1843 -119.1956 -121.1173 3.3482 -4.7458 7.7769 2.6481 -0.3632 -2.2849 3.3482 -4.7458 7.7769 36.0669 -127.3276 47.6824 52.2492 -33.9739 -8.5855 30.5533 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3.284671 3.640061 2.590576 3.407635 1.427223 1.531296 2.558752 0.000000 2.834409 1.469601 2.518632 2.519935 3.169687 3.169039 4.336378 3.994226 3.989847 0.000000 5.708400 3.561117 2.543744 4.700858 1.417555 4.985864 3.871966 2.451679 4.646432 3.725191 0.000000 5.757519 3.558177 4.697856 2.542994 4.984713 1.417596 3.872653 4.650422 2.451912 3.722553 6.095391 0.000000 7.522587 4.589539 3.875546 4.970196 2.450308 4.489807 2.543275 1.416309 3.414346 5.049675 2.802160 5.555791 0.000000 7.535615 4.582710 4.962306 3.874913 4.480031 2.449876 2.542756 3.409321 1.416219 5.039553 5.544419 2.802126 3.765443 0.000000 1.904617 2.440927 3.395256 3.427065 4.363186 4.397845 5.704379 5.381120 5.396974 1.538036 4.731131 4.781594 6.471810 6.486999 0.000000 6.693283 4.796081 3.859245 5.792330 2.470026 5.777632 4.380197 2.849638 5.169302 4.845685 1.412919 6.808374 2.441274 5.769629 5.947730 0.000000 6.736380 4.790460 5.786512 3.858450 5.772227 2.469906 4.380597 5.170114 2.849971 4.837623 6.802698 1.412836 5.778269 2.441483 5.990680 7.270927 0.000000 7.543154 5.216879 4.380404 5.903527 2.846698 5.568202 3.857216 2.468324 4.659310 5.416024 2.438407 6.571378 1.413047 4.993923 6.722887 1.411879 6.809792 0.000000 7.568437 5.209224 5.895187 4.379455 5.558477 2.846163 3.856895 4.655748 2.468273 5.404264 6.559833 2.438156 4.996813 1.413053 6.749739 6.802328 1.411897 6.096760 0.000000 4.764335 2.107898 1.108443 3.408694 2.150884 4.451802 4.117045 3.463605 4.727960 2.757696 2.578603 5.599496 4.594388 6.027501 3.197388 3.987809 6.734270 4.813964 6.916574 0.000000 5.948418 2.093141 1.107224 2.645391 2.184069 3.634514 2.919122 2.859815 3.733371 3.422806 3.314834 4.971560 4.202351 5.112601 4.173802 4.537734 6.080176 4.892228 6.137128 1.771426 0.000000 5.967615 2.093838 2.646555 1.107185 3.637262 2.184463 2.921290 3.737340 2.861906 3.424041 4.974470 3.315282 5.117535 4.206050 4.196690 6.084104 4.539953 6.142186 4.895748 3.504787 2.254371 0.000000 4.806914 2.108040 3.408864 1.108521 4.453921 2.151157 4.118416 4.732862 3.464073 2.759318 5.602751 2.578483 6.036378 4.595024 3.250515 6.740951 3.988061 6.926188 4.814415 4.056131 3.504136 1.771016 0.000000 7.175768 3.092154 2.706951 2.707981 2.752232 2.752966 1.105648 2.170397 2.171861 4.354648 4.132863 4.134071 3.382492 3.385349 5.532819 4.887981 4.890218 4.586190 4.589013 3.746835 2.213368 2.215662 3.748221 0.000000 8.235258 4.447850 4.052350 4.052299 3.429791 3.428913 1.105364 2.154213 2.154241 5.427483 4.578320 4.577485 2.639006 2.640249 6.809030 4.832816 4.832657 4.035962 4.036558 5.083171 3.801896 3.802868 5.083159 1.773715 0.000000 2.992045 2.135743 2.597575 3.347889 2.772295 3.767789 4.425320 3.710202 4.263199 1.106613 2.950254 4.390648 4.546030 5.205380 2.179455 3.960313 5.313586 4.659459 5.671311 2.695922 3.668706 4.169951 3.785345 4.610391 5.464193 0.000000 2.997252 2.132206 3.360451 2.585050 3.805391 2.778760 4.455307 4.310494 3.732216 1.106010 4.435999 2.944295 5.269101 4.567319 2.178600 5.374393 3.960934 5.740909 4.671597 3.792557 4.175150 3.657648 2.661206 4.628376 5.495652 1.771209 0.000000 5.252650 3.702439 2.719288 5.038906 2.173004 5.570995 4.754503 3.443399 5.458699 3.697948 1.097837 6.632725 3.899913 6.447403 4.370360 2.174652 7.464902 3.431941 7.381634 2.291640 3.552352 5.334746 5.808926 4.852005 5.541048 2.892906 4.570452 0.000000 5.318769 3.700953 5.037251 2.718002 5.571883 2.172817 4.754999 5.464060 3.443398 3.698686 6.635624 1.097880 6.460457 3.899928 4.436657 7.473939 2.174948 7.396022 3.432017 5.807301 5.332134 3.550741 2.290321 4.852254 5.539597 4.537027 2.870123 7.022847 0.000000 8.388330 5.353085 4.758947 5.480683 3.441987 4.759004 2.722549 2.171951 3.476132 5.863980 3.899277 5.724156 1.097159 3.467493 7.339040 3.433442 5.719965 2.174262 4.717609 5.571771 4.953208 5.572020 6.537888 3.674455 2.398837 5.448236 5.940217 4.996982 6.723994 0.000000 8.391107 5.345625 5.471667 4.758519 4.746374 3.441615 2.721655 3.466910 2.171855 5.852199 5.708351 3.899224 3.459833 1.097134 7.344722 5.704564 3.433557 4.706392 2.174221 6.527461 5.566872 4.957791 5.572674 3.677943 2.401705 5.874390 5.473793 6.707243 4.996985 2.866410 0.000000 2.440288 2.743738 3.257747 3.940973 4.315429 5.079915 5.986427 5.522275 5.946931 2.204103 4.520954 5.666504 6.615434 7.133262 1.100143 5.814352 6.904665 6.749241 7.557712 2.715985 3.989373 4.499231 3.894029 5.706930 7.078292 2.544720 3.108888 3.953687 5.394846 7.564338 7.910721 0.000000 2.441602 2.744899 3.909354 3.307699 5.057162 4.382953 6.011337 5.951829 5.571828 2.203549 5.625271 4.613042 7.142009 6.672066 1.100080 6.875268 5.903726 7.551187 6.822656 3.830363 4.474250 4.024630 2.792194 5.725644 7.105280 3.109064 2.539877 5.330643 4.062277 7.933312 7.611603 1.808077 0.000000 7.012066 5.653026 4.724182 6.754029 3.459034 6.784796 5.475764 3.945211 6.228582 5.534918 2.180582 7.755696 3.438394 6.778883 6.486771 1.095597 8.198956 2.181791 7.749748 4.655199 5.444648 7.081966 7.652268 5.964741 5.906930 4.548760 6.091861 2.504957 8.374343 4.343464 6.692167 6.269730 7.486570 0.000000 7.064436 5.647542 6.748305 4.723436 6.779526 3.459017 5.476168 6.229694 3.945543 5.526870 7.750113 2.180613 6.788321 3.438584 6.536729 8.199580 1.095595 7.758349 2.181866 7.645562 7.078168 5.446694 4.655445 5.966960 5.906609 6.031154 4.543104 8.364959 2.505572 6.708650 4.343533 7.525917 6.368075 9.081052 0.000000 8.413556 6.284075 5.476093 6.924883 3.942364 6.466120 4.722404 3.456679 5.464659 6.410778 3.435743 7.383527 2.179431 5.573816 7.721846 2.180857 7.460669 1.095700 6.621015 5.886686 5.967717 7.171748 7.943298 5.520849 4.720385 5.609058 6.663588 4.342369 8.251691 2.502770 5.123491 7.764506 8.571725 2.519854 8.362505 0.000000 8.436116 6.275379 6.915240 5.475160 6.454122 3.941842 4.721856 5.459047 3.456587 6.396727 7.368411 3.435489 5.573773 2.179388 7.746279 7.448873 2.180778 6.617098 1.095712 7.931899 7.166280 5.971916 5.887305 5.524100 4.721384 6.588265 5.621388 8.233493 4.342538 5.132677 2.502639 8.574092 7.838217 8.348979 2.519810 6.989181 0.000000 0.3650313 0.2832352 0.1913968 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= 229 229 229 229 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10875 LenP2D= 35372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1172.07168785445 -1172.16930787201 -0.097620017552 -1172.32823814228 -0.158930270272 -1172.32936088327 -0.001122740995 -1172.33564417504 -0.006283291766 -1172.33580635705 -0.000162182012 -1172.33584464403 -0.000038286975 -1172.33584980526 -0.000005161235 -1172.33581597740 0.000033827866 -1172.33581661545 -0.000000638060 -1172.33581632248 0.000000292976 -1172.33581679735 -0.000000474874 -1172.33581680420 -0.000000006846 -1172.33581680472 -0.000000000523 -1172.33581680482 -0.000000000100 -1172.33581680484 -0.000000000018 -1172.33581680 16 1.168011981557e+03 -5.798267942492e+03 1.932490112442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97614146e-01 -7.61898011e-01 5.78608605e-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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008709872 0.014064206 -0.033480647 0.008497493 -0.011557956 -0.006186883 -0.011723699 0.009245864 0.013659831 0.002409798 0.014469878 0.013478633 -0.004945689 0.006540386 0.003951429 -0.000601482 0.008462130 0.004174903 0.002787083 -0.005189338 0.016057507 0.002890127 -0.008296942 0.004558092 0.004386634 -0.007984090 0.004256925 0.002246485 0.003452155 0.009056810 -0.003586772 0.002901746 -0.000612385 0.000575153 0.004908336 -0.001011405 0.003412155 -0.001751076 -0.000268281 -0.001445071 -0.003756221 0.000103662 0.002483177 -0.005620555 0.024414879 -0.009350069 -0.001356777 -0.006427615 0.006962678 0.005228936 -0.007058752 -0.002224092 -0.008211964 -0.007244207 0.006696501 -0.004347449 -0.007804830 0.003022403 -0.006474154 -0.002104304 0.000444602 0.005291436 -0.004391863 -0.004079402 0.002856144 -0.003849032 0.001651769 -0.006760829 -0.002887166 -0.000242418 0.000330263 -0.003743400 -0.001248718 0.002238407 -0.004798638 -0.000595553 0.001564972 0.002140661 -0.005101479 -0.000675479 0.004963454 -0.003530204 0.003538995 0.001736839 -0.000000072 0.004824339 0.001727080 0.003946391 -0.003660964 0.000620714 -0.000068540 -0.005316039 0.000723570 0.001924096 -0.000393358 -0.000460825 0.001712359 -0.004306282 -0.001631402 -0.004351816 -0.000649049 -0.002612680 0.003410841 0.002594174 -0.002921542 -0.000876320 -0.003956316 -0.002958629 0.003221525 -0.002247529 -0.003170504 0.033480647 0.006692472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1172.34856802905 -1172.34874874403 -0.000180714980 -1172.34874762407 0.000001119961 -1172.34868679173 0.000060832342 -1172.34868721744 -0.000000425707 -1172.34868737376 -0.000000156323 -1172.34868792738 -0.000000553621 -1172.34868793611 -0.000000008728 -1172.34868793739 -0.000000001286 -1172.34868793746 -0.000000000062 -1172.34868793748 -0.000000000020 -1172.34868794 11 1.167260084668e+03 -5.719626204475e+03 1.893619629097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.673195 -13.998979 -9.945089 -9.935187 -9.935155 -9.928117 -9.919072 -9.919053 -9.913070 -9.913034 -9.910639 -9.907879 -9.907835 -9.907008 -9.907002 -9.906663 -9.906653 -9.905968 -9.905924 -9.151807 -6.977220 -6.964165 -6.963974 -0.849294 -0.786119 -0.779036 -0.753237 -0.718928 -0.705537 -0.690453 -0.674457 -0.660185 -0.630847 -0.619599 -0.584149 -0.551020 -0.544199 -0.536526 -0.529789 -0.500249 -0.461787 -0.455705 -0.447499 -0.442588 -0.413929 -0.411668 -0.409354 -0.403547 -0.396688 -0.392105 -0.375941 -0.370859 -0.364037 -0.357058 -0.355901 -0.342714 -0.334482 -0.332897 -0.320307 -0.316466 -0.313891 -0.307954 -0.302309 -0.300223 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H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74382 1.22405 0.97383 1.01261 1.07810 0.93029 1.80147 1.79840 1.78764 0.22804 0.22828 0.22903 0.90030 0.86087 0.72521 0.96456 0.91782 0.68591 1.15918 0.83122 0.81210 0.68118 0.93306 1.08313 1.04593 0.08199 0.29597 0.16303 1.17431 0.81411 0.72723 0.72416 0.89852 0.83824 0.90508 0.22768 0.11602 0.18916 1.17431 0.81411 0.72731 0.72461 0.79404 0.93597 0.91170 0.08628 0.25039 0.19895 1.17440 0.81385 0.75504 0.40867 0.89794 0.85989 0.82228 -0.16523 -0.03860 0.09422 1.17440 0.81385 0.75511 0.40865 0.84406 0.90504 0.83113 0.03826 -0.22271 0.07528 1.17420 0.81410 0.71487 0.79880 0.87587 0.92337 0.89972 0.12965 0.22509 0.20215 1.17442 0.81384 0.75558 0.41761 0.87505 0.88164 0.81636 -0.11892 -0.04718 0.05811 1.17442 0.81384 0.75556 0.41759 0.84121 0.90686 0.82509 0.03874 -0.18142 0.03353 1.17431 0.81419 0.73293 0.62619 0.94656 0.86412 0.83204 0.15918 0.05056 0.10544 1.17440 0.81401 0.75290 0.55263 0.90634 0.88576 0.81867 0.15385 0.17393 0.18975 1.17440 0.81401 0.75291 0.55222 0.84837 0.93369 0.82876 0.13890 0.20370 0.17531 1.17439 0.81402 0.75256 0.55236 0.90791 0.88794 0.81897 0.15522 0.16347 0.16833 1.17439 0.81402 0.75258 0.55234 0.85089 0.93481 0.82913 0.12496 0.20861 0.15255 1.17456 0.81400 0.74242 0.75869 0.94226 0.86740 0.74758 0.25910 0.13964 0.13716 1.17441 0.81415 0.75430 0.53535 0.91186 0.87190 0.82282 0.12494 0.04841 0.18532 1.17441 0.81415 0.75428 0.53547 0.85316 0.91886 0.83458 0.17052 0.00967 0.17878 1.17441 0.81414 0.75510 0.52939 0.89239 0.89050 0.82187 0.01236 0.15509 0.20127 1.17441 0.81414 0.75508 0.52943 0.85286 0.91838 0.83356 0.17072 0.00710 0.19095 0.51625 0.26048 0.51421 0.26952 0.51424 0.26929 0.51617 0.25957 0.51436 0.28157 0.51331 0.25944 0.51272 0.23880 0.51300 0.23870 0.51635 0.24954 0.51635 0.24942 0.51700 0.25718 0.51701 0.25707 0.51207 0.22460 0.51183 0.22425 0.51587 0.25549 0.51588 0.25546 0.51599 0.25684 0.51599 0.25690 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.090242 -0.086785 -0.614508 -0.617664 0.377527 0.376923 -0.757818 0.373501 0.374595 -0.305521 -0.422246 -0.422275 -0.395163 -0.394288 -0.582819 -0.243457 -0.243875 -0.246524 -0.246629 0.223268 0.216271 0.216474 0.224254 0.204067 0.227244 0.248485 0.248300 0.234103 0.234226 0.225819 0.225926 0.263333 0.263924 0.228635 0.228658 0.227172 0.227107 0.00000 4.48539035e-01 -8.80147383e-01 7.68163711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1401 -2.2371 1.9525 3.1807 -116.1066 -123.4904 -120.5491 5.3015 -5.2109 10.4327 3.9421 -3.4417 -0.5004 5.3015 -5.2109 10.4327 37.2093 -174.9822 42.2004 65.6820 -46.9552 -13.5275 25.8174 -46.7329 26.4515 -25.9721 -3258.6074 -3989.9655 -873.8319 200.5925 -122.5723 309.4719 348.1181 -30.2919 148.1658 -1223.2783 -681.7312 -815.9551 119.1657 -44.3522 79.0780 0 -1172.3486879 9.991E-9 2.05E-5 2.930864,-2.5588238,-0.3720401,3.9415112,-3.8741985,7.7564784 C01 [X(C17H18Cl1N1)] 0.448539 -0.8801474 0.7681637 @ -0.000005937 0.000034276 -0.000089216 0.000010739 0.000045422 0.000044865 0.000010454 -0.000029259 -0.000011662 -0.000018589 -0.000029914 -0.000024764 0.000014787 -0.000024664 0.000001266 0.000004181 -0.000041454 0.000006753 -0.000007505 -0.000012668 -0.000003402 -0.000003792 0.000033632 -0.000005492 -0.000020644 0.000032320 -0.000012105 -0.000016850 0.000052631 -0.000046652 -0.000015945 0.000015769 -0.000000185 0.000004002 0.000015797 -0.000000421 0.000007131 -0.000013984 -0.000001895 0.000013747 -0.000018978 -0.000001161 0.000043844 -0.000062920 0.000085183 0.000006163 -0.000001992 -0.000000058 -0.000002229 -0.000005726 0.000001204 -0.000002807 0.000007604 0.000005471 -0.000005644 -0.000003802 0.000009379 -0.000004238 0.000019366 0.000003449 -0.000010259 -0.000010475 0.000006783 0.000007924 0.000002105 0.000010359 -0.000000509 0.000007313 0.000011476 0.000003891 -0.000006166 0.000014626 -0.000002030 0.000001837 0.000029056 0.000006269 0.000011907 0.000003309 -0.000000041 -0.000007035 -0.000030913 0.000002140 -0.000006463 -0.000005287 0.000004076 -0.000011466 -0.000008943 -0.000011020 0.000003031 0.000002316 -0.000001343 0.000004450 0.000002548 -0.000001455 -0.000001389 -0.000002045 -0.000008954 0.000012342 -0.000013121 0.000001124 0.000002199 0.000000080 0.000002489 -0.000007801 0.000004027 -0.000003833 -0.000000219 0.000006942 0.000000662 -0.000005624 0.000008229 253.64159999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,15,10,7,3,4,8,9,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3/rA:37ClNCCC3C3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s6s7;s2;s5;s6;s8;s9;s1s10;s11;s12;s13s16;s14s17;s3;s3;s4;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000205513 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,15,10,7,3,4,8,9,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3/rA:37ClNCCC3C3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s6s7;s2;s5;s6;s8;s9;s1s10;s11;s12;s13s16;s14s17;s3;s3;s4;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11901.inp" -scrdir="/scratch/" chk=000205513-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205513 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000318 0.000084 0.071152 0.017102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.314938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.3977628401 234 540 234 72 72 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 37 37 37 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 0 253.64159999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,15,10,7,3,4,8,9,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3/rA:37ClNCCC3C3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s6s7;s2;s5;s6;s8;s9;s1s10;s11;s12;s13s16;s14s17;s3;s3;s4;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149866 0.000000 5.039728 1.478151 0.000000 5.065389 1.478253 2.561812 0.000000 5.676445 2.558995 1.534391 3.458588 0.000000 5.708079 2.557223 3.456501 1.534004 3.747682 0.000000 7.155634 3.347170 3.046596 3.047733 2.585144 2.585811 0.000000 6.665078 3.288459 2.590921 3.644717 1.427358 3.411903 1.531219 0.000000 6.679470 3.284671 3.640062 2.590577 3.407635 1.427223 1.531296 2.558752 0.000000 2.834410 1.469601 2.518632 2.519936 3.169687 3.169039 4.336377 3.994226 3.989847 0.000000 5.708400 3.561117 2.543744 4.700858 1.417555 4.985865 3.871967 2.451679 4.646432 3.725191 0.000000 5.757519 3.558178 4.697857 2.542994 4.984714 1.417596 3.872653 4.650423 2.451913 3.722554 6.095391 0.000000 7.522587 4.589539 3.875546 4.970196 2.450308 4.489807 2.543276 1.416310 3.414346 5.049675 2.802160 5.555791 0.000000 7.535616 4.582711 4.962306 3.874913 4.480031 2.449876 2.542755 3.409321 1.416219 5.039554 5.544420 2.802127 3.765443 0.000000 1.904616 2.440927 3.395257 3.427066 4.363186 4.397846 5.704379 5.381120 5.396975 1.538036 4.731131 4.781594 6.471810 6.486999 0.000000 6.693284 4.796081 3.859245 5.792331 2.470026 5.777632 4.380197 2.849638 5.169302 4.845685 1.412920 6.808374 2.441274 5.769630 5.947730 0.000000 6.736381 4.790460 5.786512 3.858450 5.772226 2.469905 4.380597 5.170114 2.849971 4.837623 6.802698 1.412836 5.778268 2.441483 5.990680 7.270926 0.000000 7.543155 5.216879 4.380404 5.903527 2.846698 5.568202 3.857216 2.468324 4.659309 5.416024 2.438408 6.571379 1.413046 4.993923 6.722887 1.411879 6.809792 0.000000 7.568437 5.209224 5.895187 4.379455 5.558478 2.846163 3.856896 4.655748 2.468273 5.404264 6.559833 2.438156 4.996813 1.413054 6.749739 6.802328 1.411896 6.096760 0.000000 4.764335 2.107897 1.108443 3.408694 2.150883 4.451803 4.117045 3.463605 4.727960 2.757696 2.578603 5.599496 4.594388 6.027501 3.197389 3.987809 6.734270 4.813964 6.916574 0.000000 5.948418 2.093141 1.107224 2.645391 2.184069 3.634514 2.919122 2.859815 3.733371 3.422805 3.314835 4.971560 4.202351 5.112601 4.173802 4.537735 6.080176 4.892228 6.137128 1.771426 0.000000 5.967616 2.093838 2.646556 1.107185 3.637262 2.184464 2.921290 3.737340 2.861906 3.424041 4.974470 3.315282 5.117535 4.206050 4.196691 6.084104 4.539953 6.142186 4.895748 3.504787 2.254371 0.000000 4.806914 2.108040 3.408864 1.108521 4.453921 2.151158 4.118415 4.732861 3.464074 2.759318 5.602751 2.578484 6.036378 4.595024 3.250515 6.740951 3.988061 6.926188 4.814415 4.056131 3.504135 1.771015 0.000000 7.175769 3.092154 2.706951 2.707981 2.752232 2.752967 1.105648 2.170397 2.171862 4.354648 4.132863 4.134071 3.382492 3.385349 5.532819 4.887981 4.890218 4.586190 4.589014 3.746835 2.213368 2.215662 3.748221 0.000000 8.235259 4.447850 4.052351 4.052300 3.429791 3.428913 1.105365 2.154213 2.154241 5.427483 4.578320 4.577486 2.639006 2.640249 6.809031 4.832816 4.832657 4.035961 4.036559 5.083171 3.801896 3.802869 5.083159 1.773716 0.000000 2.992045 2.135744 2.597576 3.347890 2.772295 3.767789 4.425320 3.710202 4.263200 1.106613 2.950254 4.390649 4.546030 5.205381 2.179455 3.960313 5.313586 4.659460 5.671312 2.695922 3.668706 4.169951 3.785345 4.610392 5.464193 0.000000 2.997252 2.132206 3.360452 2.585050 3.805391 2.778760 4.455307 4.310494 3.732217 1.106011 4.435999 2.944295 5.269101 4.567320 2.178599 5.374393 3.960935 5.740910 4.671597 3.792557 4.175151 3.657649 2.661206 4.628376 5.495653 1.771209 0.000000 5.252650 3.702439 2.719288 5.038907 2.173004 5.570996 4.754503 3.443399 5.458700 3.697948 1.097837 6.632726 3.899913 6.447404 4.370361 2.174652 7.464902 3.431941 7.381635 2.291640 3.552352 5.334747 5.808926 4.852005 5.541049 2.892907 4.570452 0.000000 5.318770 3.700954 5.037252 2.718002 5.571883 2.172817 4.754999 5.464060 3.443398 3.698687 6.635625 1.097879 6.460457 3.899928 4.436657 7.473939 2.174948 7.396022 3.432016 5.807301 5.332134 3.550741 2.290322 4.852255 5.539598 4.537028 2.870123 7.022848 0.000000 8.388330 5.353085 4.758947 5.480683 3.441987 4.759004 2.722550 2.171952 3.476133 5.863980 3.899277 5.724157 1.097160 3.467493 7.339040 3.433441 5.719965 2.174261 4.717610 5.571771 4.953209 5.572021 6.537888 3.674455 2.398837 5.448236 5.940218 4.996983 6.723994 0.000000 8.391108 5.345625 5.471668 4.758519 4.746374 3.441615 2.721655 3.466911 2.171855 5.852199 5.708351 3.899225 3.459833 1.097134 7.344723 5.704564 3.433556 4.706392 2.174222 6.527461 5.566872 4.957791 5.572674 3.677943 2.401705 5.874390 5.473794 6.707244 4.996985 2.866411 0.000000 2.440288 2.743738 3.257748 3.940973 4.315429 5.079916 5.986427 5.522275 5.946931 2.204103 4.520955 5.666504 6.615434 7.133262 1.100143 5.814353 6.904665 6.749242 7.557712 2.715986 3.989374 4.499232 3.894029 5.706930 7.078293 2.544720 3.108887 3.953688 5.394846 7.564338 7.910721 0.000000 2.441601 2.744899 3.909354 3.307700 5.057161 4.382953 6.011336 5.951828 5.571828 2.203549 5.625271 4.613042 7.142008 6.672066 1.100080 6.875267 5.903726 7.551187 6.822656 3.830362 4.474250 4.024630 2.792194 5.725644 7.105280 3.109063 2.539877 5.330643 4.062278 7.933312 7.611603 1.808076 0.000000 7.012066 5.653026 4.724182 6.754030 3.459035 6.784796 5.475765 3.945211 6.228582 5.534919 2.180582 7.755696 3.438394 6.778884 6.486771 1.095597 8.198956 2.181791 7.749749 4.655200 5.444648 7.081967 7.652268 5.964742 5.906931 4.548761 6.091862 2.504958 8.374344 4.343464 6.692168 6.269731 7.486570 0.000000 7.064437 5.647542 6.748306 4.723435 6.779526 3.459016 5.476167 6.229693 3.945543 5.526870 7.750113 2.180612 6.788320 3.438584 6.536728 8.199579 1.095595 7.758349 2.181865 7.645561 7.078168 5.446694 4.655445 5.966960 5.906609 6.031153 4.543104 8.364959 2.505572 6.708650 4.343532 7.525917 6.368075 9.081052 0.000000 8.413556 6.284075 5.476093 6.924883 3.942364 6.466120 4.722404 3.456679 5.464659 6.410778 3.435743 7.383528 2.179431 5.573816 7.721846 2.180857 7.460669 1.095701 6.621015 5.886686 5.967718 7.171749 7.943298 5.520850 4.720385 5.609059 6.663589 4.342370 8.251691 2.502770 5.123492 7.764506 8.571725 2.519854 8.362505 0.000000 8.436117 6.275380 6.915241 5.475160 6.454123 3.941842 4.721856 5.459048 3.456587 6.396727 7.368411 3.435489 5.573773 2.179389 7.746280 7.448873 2.180778 6.617098 1.095713 7.931899 7.166280 5.971916 5.887306 5.524101 4.721384 6.588265 5.621388 8.233494 4.342538 5.132678 2.502640 8.574093 7.838217 8.348980 2.519809 6.989181 0.000000 C17H18ClN 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 0 253.64159999999987 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,15,10,7,3,4,8,9,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3/rA:37ClNCCC3C3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s6s7;s2;s5;s6;s8;s9;s1s10;s11;s12;s13s16;s14s17;s3;s3;s4;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3650312 0.2832351 0.1913968 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= 11935 NPrTT= 59792 LenC2= 10875 LenP2D= 35372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 228 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1172.09720509411 -1172.18437866600 -0.087173571892 -1172.33272527423 -0.148346608230 -1172.33639776695 -0.003672492724 -1172.34820018971 -0.011802422762 -1172.34844104846 -0.000240858745 -1172.34849960902 -0.000058560565 -1172.34851027917 -0.000010670145 -1172.34876696569 -0.000256686516 -1172.34876703340 -0.000000067712 -1172.34876723022 -0.000000196826 -1172.34876753867 -0.000000308442 -1172.34876755144 -0.000000012772 -1172.34876755241 -0.000000000969 -1172.34876755253 -0.000000000124 -1172.34876755251 0.000000000019 -1172.34876755 16 1.167259760106e+03 -5.719625297690e+03 1.893619007191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500981. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.75D+02 7.87D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.64D+01 2.04D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.58D-01 6.19D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.55D-04 1.32D-03. 72 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.49D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.57D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.73D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.636 0.084 210.075 15.660 -0.377 151.674 393.012 -0.817 354.996 40.932 -1.152 299.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3482.900S 2017-11-15T21:49:04.000+01:00 -100.67318 -13.99896 -9.94509 -9.93518 -9.93516 -9.92812 -9.91909 -9.91906 -9.91307 -9.91304 -9.91065 -9.90789 -9.90785 -9.90702 -9.90701 -9.90667 -9.90667 -9.90599 -9.90594 -9.15180 -6.97721 -6.96415 -6.96396 -0.84929 -0.78613 -0.77905 -0.75324 -0.71894 -0.70554 -0.69046 -0.67446 -0.66019 -0.63085 -0.61961 -0.58415 -0.55102 -0.54420 -0.53653 -0.52979 -0.50025 -0.46180 -0.45572 -0.44750 -0.44260 -0.41394 -0.41167 -0.40936 -0.40355 -0.39669 -0.39210 -0.37594 -0.37086 -0.36404 -0.35706 -0.35590 -0.34272 -0.33448 -0.33290 -0.32031 -0.31647 -0.31390 -0.30796 -0.30231 -0.30023 -0.29382 -0.24316 -0.24055 -0.22853 -0.22754 -0.22459 -0.21456 -0.16706 -0.05009 -0.04514 -0.03558 -0.03143 -0.01551 0.06454 0.07456 0.08485 0.09069 0.09382 0.10595 0.10662 0.11003 0.11228 0.12173 0.12301 0.13026 0.13298 0.13423 0.13805 0.13937 0.14197 0.15313 0.16671 0.17201 0.17421 0.18017 0.18578 0.19515 0.20422 0.20465 0.21463 0.21610 0.23538 0.23691 0.24468 0.24819 0.25564 0.26258 0.27566 0.27837 0.28545 0.29408 0.29837 0.30897 0.31641 0.32233 0.32566 0.32669 0.34028 0.34661 0.35386 0.35551 0.35899 0.36174 0.36681 0.37119 0.37734 0.38820 0.38832 0.38983 0.39648 0.40044 0.40096 0.40468 0.40877 0.41718 0.42464 0.43782 0.45373 0.45879 0.46938 0.47633 0.48918 0.49888 0.50966 0.51082 0.52745 0.53370 0.53691 0.57191 0.58839 0.59346 0.61027 0.61319 0.62095 0.62665 0.63599 0.63999 0.66952 0.68673 0.69353 0.70608 0.71973 0.72433 0.72516 0.74366 0.75026 0.80246 0.82724 0.84476 0.86158 0.87685 0.89477 0.89869 0.91263 0.91676 0.93480 0.95579 0.95950 0.97080 0.98517 0.99548 1.01522 1.01984 1.03692 1.04423 1.06948 1.07940 1.11085 1.11993 1.12079 1.14717 1.15949 1.17447 1.18717 1.19850 1.20539 1.23798 1.24706 1.25166 1.28597 1.32747 1.36226 1.43656 1.44927 1.49283 1.50114 1.55876 5.91891 5.92003 5.93771 8.67091 22.28314 22.37121 22.49782 22.53051 22.55208 22.57774 22.57955 22.59392 22.64950 22.65230 22.66034 22.68435 22.68951 22.70744 22.71505 22.78467 22.80541 31.52294 217.54411 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.090237 -0.086842 -0.615022 -0.617713 0.377788 0.376828 -0.758240 0.373315 0.374670 -0.305467 -0.422115 -0.422120 -0.395055 -0.394302 -0.582777 -0.243434 -0.243872 -0.246529 -0.246612 0.223346 0.216426 0.216535 0.224235 0.204250 0.227282 0.248452 0.248299 0.234097 0.234236 0.225835 0.225960 0.263325 0.263919 0.228637 0.228646 0.227165 0.227092 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 N C C C C C C C C C C C C C C C C C -0.090237 -0.086842 -0.175251 -0.176943 0.377788 0.376828 -0.326708 0.373315 0.374670 0.191284 -0.188018 -0.187884 -0.169219 -0.168343 -0.055534 -0.014797 -0.015226 -0.019364 -0.019521 0.00000 -1.05626774e+00 1.16587019e-02 6.70994875e-01 2.14636416e+02 8.39152446e-02 2.10075494e+02 1.56595284e+01 -3.76802001e-01 1.51673831e+02 -0.0016 0.0003 0.0007 3.7064 11.2484 12.6693 21.2603 36.9826 57.5516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1245 36.8959 57.5482 70.5347 94.2340 130.7601 150.8460 170.8069 187.1486 229.0723 273.2804 283.5645 307.7986 377.9924 395.4681 413.7399 415.0402 438.8840 450.9442 475.4054 509.7165 515.3037 571.3172 601.1317 608.6759 619.1861 650.0388 717.1821 725.5064 746.2466 756.3962 763.0714 772.6700 788.4078 829.5836 844.5356 846.4234 879.5997 900.6461 924.2698 932.4387 951.2060 954.4808 962.2827 988.9240 990.3449 996.4130 1040.0285 1047.6486 1052.8384 1074.6463 1089.8091 1095.7442 1144.0867 1163.7057 1175.1655 1175.6743 1178.4939 1182.2250 1184.9332 1210.4174 1223.3648 1243.1376 1262.6764 1283.2543 1289.4136 1303.2283 1330.2644 1332.1291 1342.9265 1359.7979 1362.6842 1384.1505 1389.7801 1435.6983 1436.8954 1447.3077 1460.8585 1463.1627 1479.0627 1480.7032 1481.7649 1494.5741 1588.1857 1589.2289 1606.0473 1610.4973 2967.9115 2970.8973 2991.1132 2995.6639 3022.7994 3029.2453 3049.4044 3049.8304 3058.7298 3108.7290 3110.0847 3115.3204 3117.8872 3137.3978 3137.9379 3144.9912 3160.0524 3160.4108 6.8830 6.7210 5.2263 3.1909 2.6560 4.2053 3.5683 4.7201 6.0950 3.5869 4.8341 4.0739 5.3466 4.0044 2.6441 2.4261 2.0487 2.7787 3.2407 3.2878 3.8852 2.8588 4.8831 4.4039 4.4327 4.5248 5.7933 2.9575 4.5100 2.9997 1.4643 1.4321 1.7350 1.9078 3.6963 2.2934 3.4062 1.4959 1.9864 1.8792 1.7677 1.7439 1.4749 1.7235 1.3322 1.3258 1.4927 2.3775 2.4018 4.0779 1.9491 1.6716 2.6305 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