Gaussian 09 GINC-KIMIK2075 CBGUSER 000200676 EM64L-G09RevD.01 4-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 289.6952999999998 0 1 AuxInfo=1/0/N:14,15,19,20,16,13,18,11,6,8,17,7,10,12,9,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:40ClSONCCCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s2s5;s7;s9;s1s10;s10;s4;s4;s11;s2s16;s12;s13;s18s19;s6;s6;s7;s7;s8;s8;s3;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20238.inp" -scrdir="/scratch/" chk=000200676.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 000200676 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R41 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 12 9 17 5 27 8 14 15 6 7 9 8 21 22 10 23 24 25 26 11 12 13 16 28 18 19 29 30 31 32 33 34 35 17 36 37 20 38 20 39 40 1.7338 1.7417 1.7391 1.4429 0.9779 1.5003 1.4938 1.4939 1.5431 1.5532 1.4934 1.5385 1.1078 1.1071 1.4986 1.1099 1.1121 1.1125 1.1124 1.3625 1.4024 1.4063 1.4445 1.0799 1.3971 1.396 1.0913 1.0999 1.1016 1.1013 1.1017 1.0996 1.102 1.3623 1.0809 1.0754 1.3964 1.0898 1.3999 1.0895 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 8 8 14 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 10 10 23 4 4 4 6 6 25 2 2 5 7 7 12 9 9 16 1 1 10 10 10 19 4 4 4 30 30 31 4 4 4 33 33 34 11 11 17 2 2 16 12 12 20 13 13 20 18 18 19 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 27 14 15 15 6 7 9 7 9 9 8 21 22 21 22 22 10 23 24 23 24 24 6 25 26 25 26 26 5 11 11 12 13 13 16 28 28 10 18 18 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 16 37 37 20 38 38 20 39 39 19 40 40 92.3822 111.7524 111.0577 110.5868 110.0929 109.0154 110.9314 102.0499 109.5893 113.1027 111.9277 111.6945 110.4823 109.9945 109.331 109.7099 105.4376 113.2648 109.81 108.4699 111.0411 109.7421 104.0825 108.4235 113.7327 109.4993 109.7242 109.1996 106.1822 117.4348 110.9162 131.6489 122.3921 120.0632 117.5423 112.6845 125.4005 121.9128 120.1371 117.4545 122.4084 120.8129 119.3653 119.8151 114.884 108.8474 109.1577 108.3436 108.2002 107.1361 109.0127 114.9748 108.8887 108.272 106.9506 108.4502 113.4454 121.4779 125.0764 110.5716 121.1344 128.294 118.9434 120.4095 120.6468 120.3995 119.7411 119.8588 119.8929 119.9308 120.176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 9 9 27 27 27 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 23 23 24 24 2 2 5 5 7 7 13 13 7 7 12 12 9 9 28 28 1 1 10 10 10 10 29 29 11 11 36 36 12 12 38 38 13 13 39 39 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 9 9 17 17 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 11 16 37 6 7 9 6 25 26 6 25 26 30 31 32 30 31 32 33 34 35 33 34 35 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 2 11 2 11 2 11 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 16 28 16 28 1 18 1 18 19 29 19 29 17 36 17 36 20 38 20 38 20 39 20 39 2 37 2 37 19 40 19 40 18 40 18 40 179.9385 0.062 0.0105 -179.9269 -72.619 48.1448 167.5168 -83.5801 38.7666 157.3634 153.8821 -83.7713 34.8255 -63.6299 174.7078 58.081 59.1934 -62.469 -179.0958 -178.1957 60.0471 -61.8478 58.7049 -63.0523 175.0527 -55.4975 -177.4291 66.576 -177.0801 60.9883 -55.0067 57.2755 -64.6561 179.349 46.0082 -78.7609 168.0986 166.432 41.6629 -71.4775 -67.2527 167.9782 54.8377 -6.0851 173.7606 -123.0391 56.8066 112.582 -67.5723 176.0809 51.3248 -64.6739 -61.327 173.9169 57.9183 53.844 -70.9121 173.0893 -97.0143 83.5745 27.0861 -152.3251 141.6079 -37.8033 -0.1156 179.3606 -179.969 -0.4928 0.842 -179.1628 -179.7328 0.2624 179.3021 -1.6391 -0.1372 178.9217 0.1279 179.9611 -179.3691 0.4641 179.8376 0.0377 -0.1577 -179.9576 -0.0875 179.644 -179.1421 0.5894 -0.0776 179.8541 -179.9037 0.028 -0.0767 -179.8522 179.7228 -0.0528 0.1972 179.9722 -179.534 0.241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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= 14196 NPrTT= 69856 LenC2= 12478 LenP2D= 38658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00240 0.00351 0.00452 0.00486 0.00547 0.00690 0.01099 0.01135 0.01444 0.01531 0.01841 0.01889 0.02022 0.02058 0.02080 0.02101 0.02110 0.02116 0.02120 0.02126 0.02132 0.02222 0.02309 0.02978 0.03447 0.04400 0.04594 0.04760 0.05325 0.05410 0.05814 0.06822 0.06853 0.07116 0.07190 0.07281 0.07901 0.08463 0.09114 0.09679 0.12283 0.12720 0.13282 0.13754 0.15034 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16010 0.16018 0.16045 0.16072 0.16478 0.16907 0.17745 0.18533 0.18703 0.19546 0.21958 0.22007 0.22259 0.22512 0.22815 0.24062 0.24749 0.25255 0.25777 0.25860 0.27065 0.28163 0.28568 0.29160 0.29675 0.30820 0.32341 0.32398 0.32468 0.32668 0.32736 0.32844 0.32890 0.33038 0.33350 0.33420 0.33463 0.33507 0.33557 0.33613 0.33726 0.34458 0.34670 0.34674 0.34844 0.34906 0.35005 0.35935 0.36049 0.36637 0.38809 0.39979 0.41594 0.42241 0.45400 0.45830 0.46028 0.47110 0.48904 0.51627 0.54190 RFO step: Lambda=-2.60554975D-07. 1 2 3 0.00239519 0.00000196 0.00000000 0.00000095 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.49734 3.40919 3.39054 2.79073 1.87684 2.80911 2.79231 2.79331 2.94347 2.98090 2.86545 2.91162 2.09239 2.09383 2.86466 2.09137 2.08737 2.11259 2.08856 2.62404 2.67297 2.68704 2.72831 2.06715 2.65755 2.66552 2.07046 2.11821 2.08791 2.08544 2.08871 2.11722 2.08714 2.61971 2.06556 2.05781 2.67060 2.06648 2.67079 2.06917 2.06935 1.57390 1.91151 1.97557 1.94865 1.94162 1.91646 1.92879 1.84345 1.88853 1.95169 1.93517 1.98234 1.91996 1.87054 1.89343 1.92695 1.86735 2.00946 1.87376 1.87027 1.91891 1.91292 1.87324 1.95655 1.95828 1.87799 1.90546 1.89466 1.86757 2.09893 1.93750 2.24614 2.15357 2.10527 2.02434 1.98756 2.14694 2.14862 2.08726 2.03563 2.16027 2.12662 2.06257 2.09394 1.97297 1.91003 1.93016 1.88515 1.88546 1.87711 1.91374 1.98070 1.91391 1.88280 1.88602 1.88411 1.97282 2.15650 2.15383 1.95298 2.07976 2.25033 2.06943 2.10118 2.11257 2.09580 2.09094 2.09645 2.08990 2.08660 2.10669 -3.10276 0.00452 -0.00305 -3.12948 -1.45113 0.63091 2.72495 -1.23269 0.91883 2.96857 2.84341 -1.28826 0.76148 -1.06464 3.11673 1.05193 1.14618 -0.95564 -3.02044 -3.05860 1.11799 -0.99042 0.99908 -1.10752 3.06726 -1.01004 -3.13600 1.12299 -3.11659 1.04064 -0.98356 1.03035 -1.09561 -3.11981 0.91383 -1.22910 3.04640 3.01268 0.86975 -1.13793 -1.12419 3.01607 1.00838 -0.25737 2.92527 -2.34135 0.84129 1.83247 -1.26807 -3.08067 1.02155 -1.00855 -0.94003 -3.12099 1.13210 1.10105 -1.07992 -3.11002 -1.60939 1.53022 0.50922 -2.63435 2.56432 -0.57925 -0.00494 3.12446 3.09867 -0.05511 -0.00804 -3.14119 3.13545 0.00230 -3.13884 -0.00823 0.00091 3.13152 0.00269 3.13559 -3.12671 0.00620 -3.13693 0.00766 -0.00356 3.14103 -0.00277 3.13717 -3.13319 0.00675 0.00090 3.12546 -3.13203 -0.00746 0.00156 -3.14039 3.14013 -0.00182 0.00147 -3.13976 -3.13846 0.00349 -0.00001 0.00009 0.00005 0.00015 0.00002 -0.00005 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00006 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00004 -0.00002 -0.00005 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00007 0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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0.00010 -0.00001 0.00008 -0.00043 0.00021 0.00015 0.00000 0.00002 -0.00016 0.00011 0.00002 -0.00003 0.00001 0.00015 -0.00036 0.00020 0.00009 -0.00001 -0.00007 0.00005 -0.00007 0.00002 0.00001 -0.00007 0.00009 0.00000 -0.00012 0.00009 -0.00013 0.00006 0.00010 -0.00010 0.00011 -0.00003 0.00010 0.00027 -0.00037 -0.00007 -0.00003 0.00010 0.00005 -0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00009 0.00009 -0.00061 -0.00121 0.00123 0.00072 -0.00026 -0.00051 -0.00027 -0.00096 -0.00064 -0.00086 -0.00051 -0.00018 -0.00041 0.00096 0.00100 0.00088 0.00044 0.00048 0.00036 -0.00007 0.00011 0.00004 0.00025 0.00044 0.00037 0.00130 0.00105 0.00120 0.00147 0.00122 0.00136 0.00128 0.00103 0.00117 0.00224 0.00207 0.00191 0.00186 0.00169 0.00153 0.00203 0.00187 0.00171 -0.00076 -0.00004 -0.00051 0.00021 -0.00059 0.00013 0.00093 0.00068 0.00048 0.00101 0.00076 0.00056 0.00119 0.00094 0.00074 0.00008 0.00039 0.00026 0.00056 0.00032 0.00063 0.00092 0.00041 0.00026 -0.00025 0.00019 0.00039 -0.00010 0.00009 -0.00023 -0.00021 0.00006 0.00007 0.00001 -0.00050 0.00053 0.00002 0.00004 0.00005 -0.00015 -0.00014 -0.00014 -0.00002 -0.00016 -0.00004 -0.00095 -0.00038 -0.00044 0.00013 0.00006 -0.00001 0.00005 -0.00002 0.00008 0.00016 -0.00004 0.00003 0.00007 0.00042 0.00026 0.00039 0.00006 -0.00017 -0.00007 -0.00010 -0.00006 -0.00003 -0.00013 -0.00004 0.00002 -0.00007 0.00006 -0.00003 -0.00002 -0.00006 0.00003 -0.00009 0.00001 -0.00005 -0.00009 -0.00001 0.00000 -0.00003 0.00000 0.00007 0.00001 -0.00007 -0.00003 0.00002 -0.00001 -0.00009 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 0.00007 0.00008 -0.00026 -0.00018 -0.00034 0.00011 0.00006 -0.00002 0.00013 0.00006 -0.00006 -0.00003 -0.00021 0.00026 0.00007 -0.00004 -0.00016 0.00023 -0.00004 0.00020 -0.00024 0.00003 0.00004 0.00014 -0.00042 0.00013 0.00015 -0.00006 -0.00002 -0.00012 0.00012 0.00006 -0.00003 -0.00003 0.00013 -0.00035 0.00021 0.00006 -0.00006 0.00000 0.00004 -0.00005 0.00000 0.00008 -0.00008 0.00013 -0.00003 -0.00016 0.00004 -0.00012 0.00013 0.00012 -0.00014 0.00007 -0.00007 0.00009 0.00026 -0.00036 -0.00005 -0.00008 0.00014 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00007 -0.00057 -0.00112 0.00113 0.00064 0.00003 -0.00014 0.00002 -0.00136 -0.00105 -0.00131 -0.00097 -0.00066 -0.00091 0.00125 0.00128 0.00120 0.00081 0.00084 0.00076 -0.00016 0.00001 -0.00007 0.00008 0.00026 0.00017 0.00096 0.00069 0.00088 0.00104 0.00077 0.00096 0.00090 0.00063 0.00081 0.00243 0.00211 0.00199 0.00207 0.00175 0.00163 0.00226 0.00194 0.00182 -0.00064 0.00003 -0.00034 0.00033 -0.00045 0.00022 0.00084 0.00053 0.00045 0.00095 0.00064 0.00056 0.00109 0.00078 0.00070 -0.00009 0.00015 0.00025 0.00049 0.00026 0.00049 0.00086 0.00040 0.00025 -0.00022 0.00012 0.00031 -0.00011 0.00008 -0.00016 -0.00018 0.00006 0.00004 0.00000 -0.00046 0.00047 0.00001 0.00005 0.00007 -0.00013 -0.00012 -0.00014 -0.00001 -0.00012 0.00002 -0.00087 -0.00032 -0.00042 0.00013 0.00004 0.00000 0.00003 -0.00002 0.00009 0.00014 -0.00005 0.00000 3.49741 3.40961 3.39080 2.79112 1.87690 2.80895 2.79224 2.79321 2.94340 2.98087 2.86533 2.91158 2.09241 2.09376 2.86473 2.09133 2.08735 2.11253 2.08859 2.62395 2.67298 2.68699 2.72822 2.06715 2.65754 2.66549 2.07047 2.11828 2.08792 2.08537 2.08869 2.11724 2.08713 2.61962 2.06554 2.05777 2.67058 2.06646 2.67074 2.06914 2.06934 1.57386 1.91158 1.97565 1.94839 1.94144 1.91612 1.92890 1.84351 1.88851 1.95182 1.93522 1.98228 1.91992 1.87033 1.89370 1.92702 1.86731 2.00930 1.87399 1.87023 1.91910 1.91268 1.87327 1.95659 1.95842 1.87758 1.90559 1.89481 1.86751 2.09891 1.93738 2.24626 2.15363 2.10524 2.02431 1.98769 2.14659 2.14883 2.08731 2.03558 2.16026 2.12667 2.06252 2.09394 1.97305 1.90995 1.93029 1.88512 1.88530 1.87715 1.91362 1.98083 1.91403 1.88266 1.88609 1.88404 1.97291 2.15676 2.15347 1.95292 2.07968 2.25047 2.06943 2.10119 2.11256 2.09579 2.09093 2.09647 2.08990 2.08653 2.10676 -3.10333 0.00339 -0.00192 -3.12884 -1.45110 0.63077 2.72497 -1.23405 0.91778 2.96726 2.84244 -1.28892 0.76056 -1.06339 3.11802 1.05313 1.14698 -0.95479 -3.01968 -3.05876 1.11800 -0.99049 0.99917 -1.10726 3.06743 -1.00908 -3.13531 1.12386 -3.11554 1.04141 -0.98260 1.03125 -1.09498 -3.11899 0.91626 -1.22699 3.04839 3.01476 0.87151 -1.13630 -1.12193 3.01801 1.01020 -0.25801 2.92530 -2.34169 0.84162 1.83202 -1.26785 -3.07983 1.02208 -1.00810 -0.93908 -3.12035 1.13265 1.10214 -1.07914 -3.10932 -1.60948 1.53036 0.50947 -2.63386 2.56458 -0.57876 -0.00408 3.12486 3.09892 -0.05533 -0.00792 -3.14088 3.13534 0.00239 -3.13900 -0.00841 0.00097 3.13156 0.00269 3.13514 -3.12624 0.00621 -3.13688 0.00773 -0.00369 3.14092 -0.00291 3.13717 -3.13331 0.00677 0.00003 3.12514 -3.13245 -0.00733 0.00160 -3.14040 3.14016 -0.00184 0.00157 -3.13962 -3.13851 0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.008571 0.002395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252733e-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 R41 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 12 9 17 5 27 8 14 15 6 7 9 8 21 22 10 23 24 25 26 11 12 13 16 28 18 19 29 30 31 32 33 34 35 17 36 37 20 38 20 39 40 1.8507 1.8041 1.7942 1.4768 0.9932 1.4865 1.4776 1.4782 1.5576 1.5774 1.5163 1.5408 1.1072 1.108 1.5159 1.1067 1.1046 1.1179 1.1052 1.3886 1.4145 1.4219 1.4438 1.0939 1.4063 1.4105 1.0956 1.1209 1.1049 1.1036 1.1053 1.1204 1.1045 1.3863 1.093 1.0889 1.4132 1.0935 1.4133 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 9 5 8 8 14 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 10 10 23 4 4 4 6 6 25 2 2 5 7 7 12 9 9 16 1 1 10 10 10 19 4 4 4 30 30 31 4 4 4 33 33 34 11 11 17 2 2 16 12 12 20 13 13 20 18 18 19 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 27 14 15 15 6 7 9 7 9 9 8 21 22 21 22 22 10 23 24 23 24 24 6 25 26 25 26 26 5 11 11 12 13 13 16 28 28 10 18 18 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 16 37 37 20 38 38 20 39 39 19 40 40 90.1778 109.5214 113.1917 111.6494 111.2468 109.8052 110.5118 105.6218 108.2046 111.8235 110.877 113.5796 110.0055 107.1738 108.4858 110.4059 106.9916 115.1335 107.3584 107.1588 109.9453 109.6022 107.3289 112.1021 112.2013 107.6011 109.1748 108.5558 107.004 120.26 111.0108 128.6943 123.3903 120.6231 115.9864 113.8788 123.0105 123.1068 119.591 116.6333 123.7741 121.8466 118.1765 119.9739 113.0428 109.4366 110.5901 108.0109 108.0289 107.5505 109.6494 113.4857 109.6591 107.8763 108.0609 107.9517 113.0345 123.5581 123.4054 111.8973 119.1615 128.9343 118.5694 120.3888 121.0415 120.0807 119.8018 120.1175 119.7424 119.5532 120.7044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 9 9 27 27 27 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 23 23 24 24 2 2 5 5 7 7 13 13 7 7 12 12 9 9 28 28 1 1 10 10 10 10 29 29 11 11 36 36 12 12 38 38 13 13 39 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 9 9 17 17 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 11 16 37 6 7 9 6 25 26 6 25 26 30 31 32 30 31 32 33 34 35 33 34 35 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 2 11 2 11 2 11 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 16 28 16 28 1 18 1 18 19 29 19 29 17 36 17 36 20 38 20 38 20 39 20 39 2 37 2 37 19 40 19 40 18 40 18 -177.775 0.2587 -0.175 -179.306 -83.1434 36.1485 156.128 -70.6277 52.645 170.0864 162.9153 -73.812 43.6294 -60.9992 178.5758 60.2713 65.671 -54.754 -173.0584 -175.2449 64.056 -56.7468 57.2431 -63.456 175.7413 -57.8711 -179.6793 64.3425 -178.5674 59.6243 -56.3538 59.0346 -62.7737 -178.7518 52.3585 -70.4223 174.546 172.614 49.8333 -65.1985 -64.4114 172.8079 57.7761 -14.7464 167.6055 -134.1495 48.2025 104.9928 -72.6553 -176.5094 58.5306 -57.7856 -53.8595 -178.8196 64.8643 63.0853 -61.8747 -178.1909 -92.2114 87.675 29.1764 -150.9372 146.9248 -33.1888 -0.2832 179.0185 177.5407 -3.1576 -0.4608 -179.9768 179.648 0.132 -179.8423 -0.4713 0.0521 179.4232 0.1539 179.6563 -179.147 0.3554 -179.7331 0.4388 -0.2039 179.968 -0.1585 179.7468 -179.5185 0.3868 0.0514 179.0758 -179.4519 -0.4275 0.0893 -179.9312 179.9162 -0.1043 0.0845 -179.8948 -179.8205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6952999999998 AuxInfo=1/0/N:14,15,19,20,16,13,18,11,6,8,17,7,10,12,9,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:40ClSONCCCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s2s5;s7;s9;s1s10;s10;s4;s4;s11;s2s16;s12;s13;s18s19;s6;s6;s7;s7;s8;s8;s3;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532497 0.000000 3.413451 2.605334 0.000000 6.599920 5.404485 4.242791 0.000000 3.820094 2.767820 1.442889 3.850430 0.000000 4.587294 3.900606 2.431867 2.465060 1.543097 0.000000 3.084658 3.800926 2.468906 4.991110 1.553170 2.529939 0.000000 5.675276 3.920902 2.891625 1.500265 2.550118 1.538452 3.910607 0.000000 5.012801 1.741745 2.282955 4.417004 1.493406 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9.332415 10.361963 7.826338 7.355489 1.093534 3.443293 2.187877 7.437113 6.719648 4.812230 5.541127 7.654364 8.235601 4.562026 7.741532 5.010381 9.253743 10.375797 8.699573 11.290085 10.415332 10.490211 8.761776 7.899565 0.000000 5.731808 4.854893 5.838340 9.275269 5.489563 6.913031 4.725626 7.961596 5.062485 3.460355 5.351186 3.881830 2.173417 9.991554 10.244273 5.381633 5.116369 3.438477 1.094958 2.179318 6.994218 7.354974 5.544762 4.774468 8.137317 7.746450 6.029708 5.892526 2.502124 10.274397 10.966357 9.515957 11.178979 10.577627 9.935199 5.937124 5.461588 4.353302 0.000000 4.954434 5.925226 6.148124 10.212828 6.312170 7.788023 5.480066 8.848124 6.335218 3.964268 7.063850 3.417750 3.442982 10.651552 11.266166 7.293869 6.775972 2.173228 2.185660 1.095051 8.142283 7.949785 5.958390 5.934385 8.750704 8.861598 6.007799 7.668602 4.349379 10.723509 11.693019 10.094871 12.236673 11.424683 11.153128 8.047133 7.101252 2.517272 2.521894 0.000000 0.3909995 0.1956052 0.1451348 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= 247 247 247 248 250 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= 14196 NPrTT= 69856 LenC2= 12402 LenP2D= 38311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.68D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1608.08845743820 -1608.18395503641 -0.095497598214 -1608.51939778851 -0.335442752093 -1608.52078819761 -0.001390409102 -1608.55942643203 -0.038638234420 -1608.56026066340 -0.000834231372 -1608.56030182816 -0.000041164757 -1608.56031840214 -0.000016573987 -1608.56060297735 -0.000284575208 -1608.56060473938 -0.000001762031 -1608.56060354060 0.000001198786 -1608.56060604968 -0.000002509086 -1608.56060609054 -0.000000040851 -1608.56060609156 -0.000000001023 -1608.56060609165 -0.000000000089 -1608.56060609168 -0.000000000028 -1608.56060609 16 1.603355355246e+03 -7.517593527425e+03 2.439662285790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67065710e-01 1.10586424e-01 2.74206664e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021673350 -0.042146044 -0.005722019 0.011766296 -0.010508496 -0.042601435 0.002986558 -0.007769056 -0.020184083 -0.004877775 0.003044816 -0.017866288 -0.004968822 -0.007067474 0.011426542 -0.003244310 0.005220229 0.002834981 -0.002811778 -0.001148565 0.017381935 -0.003489559 0.001404306 0.010050178 -0.002803234 -0.010127868 0.006624593 -0.002620811 0.000704979 0.006527340 -0.002491304 0.019950886 0.009176670 0.015647371 0.026429981 0.002019687 -0.001380909 0.004894939 0.001810226 0.001417863 0.003850860 0.016259938 0.002524161 -0.002629295 0.015521944 -0.007155480 0.001462173 0.026631989 0.001979644 0.010421795 -0.005018114 0.004838172 -0.005127853 -0.003853228 0.005658982 0.010190433 0.000497676 0.008699339 0.002378747 -0.003042724 -0.000551473 0.001360809 -0.001633653 0.002993386 -0.000796598 -0.001948720 -0.000801698 0.001152571 -0.004866078 -0.000162199 0.001115092 -0.004596671 -0.002168787 -0.001912799 -0.000842113 -0.001552182 -0.004624153 0.001950965 0.002262440 -0.011555356 0.000916150 -0.002563099 -0.003010669 0.008632395 -0.001617285 0.000914754 0.001970061 -0.000297832 0.001806508 -0.010953423 -0.002167612 -0.000907108 0.000541291 0.001312828 -0.001724068 -0.000102237 -0.002359874 -0.001726744 0.000224121 0.000600272 -0.000439569 -0.010841567 0.000870039 0.001962224 -0.000261303 -0.000631304 0.008567603 0.002398482 0.001853778 0.005681082 -0.006563073 0.000851084 -0.002644904 -0.001235038 0.001986152 0.003424985 0.000378755 0.004142315 -0.000073155 -0.001644151 0.042601435 0.009153215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1608.57897881471 -1608.57906121497 -0.000082400258 -1608.57905908404 0.000002130924 -1608.57906276219 -0.000003678151 -1608.57921760135 -0.000154839159 -1608.57921971889 -0.000002117535 -1608.57921904034 0.000000678543 -1608.57921990077 -0.000000860423 -1608.57921990987 -0.000000009099 -1608.57921991065 -0.000000000785 -1608.57921991085 -0.000000000202 -1608.57921991087 -0.000000000017 -1608.57921991 12 1.602330614283e+03 -7.456023919472e+03 2.409437738540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714997 -88.109353 -18.757468 -13.981327 -9.979069 -9.972940 -9.935165 -9.930048 -9.924288 -9.920818 -9.920078 -9.917181 -9.916418 -9.915494 -9.906997 -9.905825 -9.904951 -9.903337 -9.902069 -9.895789 -9.194001 -7.710344 -7.019148 -7.006553 -7.005882 -5.732161 -5.727245 -5.722329 -0.931313 -0.826043 -0.816060 -0.798917 -0.766032 -0.735386 -0.702610 -0.675165 -0.665282 -0.659044 -0.641055 -0.628112 -0.595287 -0.561353 -0.555584 -0.538905 -0.511237 -0.504873 -0.474138 -0.468445 -0.454153 -0.435280 -0.431081 -0.424295 -0.414925 -0.411937 -0.397335 -0.389399 -0.387754 -0.381559 -0.369320 -0.361946 -0.353317 -0.347110 -0.341322 -0.338108 -0.330480 -0.327986 -0.321644 -0.318498 -0.314138 -0.313686 -0.305522 -0.297611 -0.297511 -0.287137 -0.282791 -0.271789 -0.235934 -0.226376 -0.226237 -0.217384 -0.198998 -0.152213 -0.054913 -0.048667 -0.042014 -0.029547 0.012742 0.021105 0.041906 0.069772 0.078435 0.087246 0.091657 0.104208 0.108066 0.115612 0.118569 0.119872 0.123436 0.126093 0.130157 0.138275 0.142300 0.145475 0.148457 0.153263 0.157709 0.165259 0.172561 0.178740 0.187020 0.190565 0.195800 0.201817 0.208117 0.213047 0.221845 0.224109 0.231696 0.239842 0.247981 0.254443 0.259252 0.266115 0.271065 0.271728 0.282136 0.286848 0.298101 0.305691 0.307783 0.313585 0.323343 0.329487 0.331182 0.336299 0.339374 0.350133 0.355183 0.357183 0.359069 0.374310 0.377044 0.379309 0.381683 0.383095 0.387505 0.394299 0.404002 0.406246 0.412513 0.417786 0.422613 0.438843 0.446621 0.458113 0.463961 0.471875 0.475071 0.500573 0.505568 0.515178 0.522363 0.530360 0.542725 0.549745 0.565431 0.588481 0.596623 0.607310 0.617277 0.619251 0.621244 0.641014 0.652910 0.670380 0.682563 0.687309 0.691043 0.713395 0.721282 0.739660 0.760670 0.779897 0.811956 0.824870 0.842363 0.850278 0.869571 0.880190 0.896171 0.904545 0.916743 0.923384 0.940847 0.945158 0.958525 0.975558 0.981658 0.998548 1.020580 1.034053 1.041925 1.047427 1.061677 1.080368 1.090397 1.106308 1.111349 1.129428 1.137432 1.148409 1.154225 1.170699 1.188937 1.205074 1.235389 1.250342 1.261595 1.279516 1.314447 1.327451 1.370585 1.411813 1.452670 1.481830 1.554520 1.790626 5.124547 5.144821 5.255403 5.885968 5.903440 5.948949 7.452247 8.851069 22.313143 22.387778 22.489496 22.524874 22.538955 22.561435 22.586955 22.602138 22.623196 22.641928 22.654187 22.673778 22.683840 22.695677 22.742610 22.776965 31.540487 41.569937 191.710408 217.757624 137.016851 121.095979 29.117225 22.050200 15.960855 15.955318 15.954701 15.953982 15.954595 15.956053 15.955651 15.954496 15.955695 15.955272 15.956558 15.957968 15.955046 15.957714 15.957726 15.955833 21.398195 18.392827 20.480045 20.496504 20.497473 17.455057 17.461157 17.470310 2.461711 1.745430 1.930758 1.712395 2.294507 1.572605 1.570097 1.919657 2.014793 1.601869 1.596001 1.417817 1.561800 1.519823 1.536016 1.597465 1.439877 1.530472 1.493501 1.220552 1.310492 1.414250 1.384648 1.118791 1.353147 1.195596 1.225428 1.325410 1.476765 1.161779 1.332824 1.180698 1.318666 1.214132 1.507158 1.142191 1.457391 1.307391 1.330278 1.422453 1.272381 1.412035 1.769718 1.821490 1.593314 1.269864 2.116152 2.145987 1.291370 2.069348 1.575434 1.701715 1.306519 1.674061 1.472746 1.517303 1.619174 2.650392 2.074489 1.412624 1.946941 1.629905 1.268411 1.720783 1.462354 1.289799 1.418123 1.299685 1.412602 1.221758 1.253002 1.242745 1.278349 1.352740 1.316453 1.459028 1.316358 1.173593 1.219701 1.111030 1.391509 1.330787 1.360733 1.136142 1.293777 1.135342 1.422437 1.296774 1.463101 1.355835 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97476 1.00991 1.08539 0.93831 1.79883 1.78720 1.80149 0.22760 0.22870 0.22778 0.87261 0.72290 0.90317 0.89686 0.68957 0.95861 0.74109 1.22728 0.97868 1.00655 1.09978 0.85852 1.80427 1.79126 1.79896 0.20973 0.21124 0.21024 0.77617 0.61640 0.71312 0.76968 0.31408 0.54222 1.13233 0.85943 0.94113 0.93500 1.31677 1.06854 1.05668 0.50899 0.28475 0.36367 1.15941 0.83092 0.83299 0.73529 0.89170 0.91606 1.19669 0.06819 0.04804 0.40004 1.17452 0.81380 0.73975 0.54136 0.89272 0.85494 0.74208 -0.00377 -0.04179 -0.06345 1.17430 0.81407 0.72478 0.63746 0.85151 0.90893 0.89997 0.03695 0.21317 0.16893 1.17426 0.81405 0.71885 0.71198 0.85118 0.93294 0.89374 0.05149 0.31098 0.21596 1.17433 0.81415 0.72846 0.64947 0.79715 0.93821 0.89324 0.00821 0.21180 0.16658 1.17444 0.81387 0.73731 0.69910 0.82354 0.91157 0.83022 0.29631 -0.06810 0.02666 1.17438 0.81387 0.75471 0.36374 0.89347 0.88373 0.80785 -0.09782 -0.24961 0.01275 1.17435 0.81413 0.74603 0.53143 0.82521 0.89439 0.90787 0.22110 0.03047 0.17355 1.17453 0.81374 0.74386 0.75033 0.90063 0.75702 0.86172 0.11238 0.02889 0.20053 1.17441 0.81400 0.75644 0.55094 0.90557 0.89274 0.80858 0.06431 0.15039 0.24655 1.17430 0.81434 0.73372 0.69049 0.94126 0.80044 0.93243 0.22162 0.09429 0.21828 1.17431 0.81432 0.73460 0.68221 0.85711 0.90615 0.90752 0.15108 0.19254 0.19744 1.17441 0.81422 0.75690 0.45657 0.80574 0.91931 0.88392 0.20605 0.10116 0.02847 1.17443 0.81419 0.75385 0.64122 0.83924 0.85813 0.89994 0.28763 0.13045 0.13568 1.17438 0.81406 0.75432 0.51947 0.88497 0.91426 0.81862 0.03705 0.11357 0.20999 1.17440 0.81414 0.75519 0.52115 0.90076 0.90957 0.79791 0.05008 0.14000 0.17257 1.17442 0.81416 0.75583 0.53985 0.92067 0.88132 0.80072 0.15285 0.00898 0.18044 0.51127 0.27959 0.51514 0.27123 0.50957 0.24391 0.51225 0.25561 0.50927 0.27852 0.51553 0.24095 0.47944 0.17661 0.51246 0.23229 0.51392 0.23183 0.50804 0.30413 0.51335 0.26715 0.51592 0.26080 0.51348 0.26886 0.50900 0.30356 0.51386 0.25772 0.51195 0.24624 0.50777 0.23379 0.51159 0.23274 0.51516 0.25261 0.51477 0.24972 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 S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.091547 0.330740 -0.467289 -0.079335 0.349837 -0.430070 -0.675425 -0.381594 -0.244908 0.642932 -0.318522 -0.343643 -0.363929 -0.621162 -0.617272 -0.146754 -0.534769 -0.240680 -0.235770 -0.229236 0.209137 0.213624 0.246524 0.232144 0.212208 0.243526 0.343948 0.255243 0.254248 0.187825 0.219507 0.223274 0.217658 0.187444 0.228422 0.241811 0.258444 0.255672 0.232225 0.235516 0.00000 3.85350017e-01 2.41005028e-01 5.86818003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9795 0.6126 1.4915 1.8866 -122.4345 -126.3663 -136.8281 4.9289 -1.3032 2.1211 6.1084 2.1767 -8.2851 4.9289 -1.3032 2.1211 43.9653 80.8340 39.3998 -8.2738 8.2154 -20.2419 2.1965 21.3834 6.6620 4.9933 -5959.5829 -2811.7716 -687.7567 156.1606 -7.0574 141.4780 24.5996 53.0925 41.4654 -1561.1380 -1271.3351 -572.4911 59.9357 -18.6388 30.1853 0 -1608.5792199 8.005E-9 4.105E-5 4.5414743,1.6183243,-6.1597986,3.6645379,-0.9688881,1.5769555 C01 [X(C16H20Cl1N1O1S1)] 0.38535 0.241005 0.586818 @ 0.000005570 0.000012782 -0.000005616 0.000066911 -0.000009388 -0.000083178 -0.000015787 -0.000070507 -0.000103434 0.000025413 0.000016955 0.000047711 0.000032148 0.000159188 0.000120134 -0.000032597 -0.000024957 -0.000035636 -0.000054939 -0.000076391 0.000013562 -0.000004152 -0.000071352 -0.000044879 -0.000094688 -0.000071253 0.000160312 0.000008782 0.000059473 -0.000009809 0.000055258 0.000056588 -0.000070005 0.000005087 0.000010267 0.000004733 0.000008610 -0.000021257 -0.000008430 -0.000000100 0.000047702 -0.000000229 0.000065823 -0.000020229 0.000000534 0.000009829 -0.000082328 -0.000006819 -0.000047257 0.000124884 0.000078159 0.000006065 -0.000015537 -0.000000291 -0.000001484 -0.000018198 -0.000012405 -0.000018388 0.000021673 0.000018378 0.000022457 -0.000013088 0.000015139 0.000016320 0.000031453 0.000001404 0.000008625 0.000016441 0.000024621 0.000014016 -0.000003017 0.000000087 0.000005039 0.000026236 0.000018144 -0.000040532 0.000018358 -0.000009951 -0.000011960 -0.000027286 -0.000020453 0.000008136 -0.000033506 -0.000019542 -0.000002730 -0.000002901 -0.000000591 0.000011286 -0.000020756 -0.000001190 -0.000006974 0.000009244 -0.000006135 -0.000029274 -0.000003033 -0.000021262 0.000009328 -0.000008193 -0.000009752 -0.000020090 0.000015953 0.000008087 -0.000003125 0.000001738 -0.000011630 0.000019766 0.000011535 -0.000040534 -0.000003927 -0.000031795 -0.000000335 -0.000002916 0.000010330 0.000008583 -0.000006484 -0.000015083 0.000000191 -0.000007067 -0.000010743 0.000002326 289.6952999999998 AuxInfo=1/0/N:14,15,19,20,16,13,18,11,6,8,17,7,10,12,9,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:40ClSONCCCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s2s5;s7;s9;s1s10;s10;s4;s4;s11;s2s16;s12;s13;s18s19;s6;s6;s7;s7;s8;s8;s3;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000200676 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6952999999998 0 1 AuxInfo=1/0/N:14,15,19,20,16,13,18,11,6,8,17,7,10,12,9,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:40ClSONCCCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s2s5;s7;s9;s1s10;s10;s4;s4;s11;s2s16;s12;s13;s18s19;s6;s6;s7;s7;s8;s8;s3;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3370.inp" -scrdir="/scratch/" chk=000200676-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 000200676 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000171 0.000062 0.048778 0.018739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.355855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.6763401658 256 584 256 82 82 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 0 289.6952999999998 AuxInfo=1/0/N:14,15,19,20,16,13,18,11,6,8,17,7,10,12,9,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:40ClSONCCCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s2s5;s7;s9;s1s10;s10;s4;s4;s11;s2s16;s12;s13;s18s19;s6;s6;s7;s7;s8;s8;s3;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507847 0.000000 3.338220 2.852110 0.000000 6.869686 5.668595 4.391155 0.000000 3.860745 2.882871 1.476792 3.908381 0.000000 4.712716 4.084709 2.483113 2.511419 1.557615 0.000000 3.181267 3.835930 2.510322 5.049153 1.577425 2.539614 0.000000 5.798485 4.235452 2.998282 1.486519 2.592326 1.540763 3.947380 0.000000 5.037265 1.804063 2.384578 4.416377 1.516333 2.545873 2.548001 3.069984 0.000000 2.830409 3.794620 2.996454 6.425193 2.611039 3.928502 1.515915 5.188532 3.136530 0.000000 6.210204 2.641815 3.734756 4.656312 2.619174 3.155727 3.328166 3.587276 1.388584 3.986821 0.000000 1.850711 4.552209 3.339864 7.209649 3.514484 4.784518 2.580472 5.965204 4.236858 1.414475 5.269758 0.000000 4.128950 3.731994 3.978934 7.249121 3.444437 4.815269 2.552616 5.983233 3.348952 1.421922 3.855196 2.405226 0.000000 6.724971 6.653165 4.800494 1.477629 4.535657 3.099841 5.462879 2.474498 5.406014 6.849653 5.841399 7.424842 7.877817 0.000000 8.129992 6.194085 5.364359 1.478154 5.019654 3.807254 6.317807 2.452746 5.213775 7.615047 5.316058 8.414389 8.328499 2.439538 0.000000 7.241475 2.645027 4.691091 5.742538 3.846763 4.510398 4.554857 4.682124 2.373960 4.882431 1.443758 6.104341 4.410566 7.031918 6.129881 0.000000 7.056161 1.794195 4.453630 6.275430 4.031740 4.975921 4.849626 5.033978 2.548306 4.879979 2.360621 5.886392 4.391353 7.497256 6.599770 1.386290 0.000000 2.781420 5.175037 4.465702 8.540785 4.763542 6.127406 3.887394 7.240412 5.234822 2.487996 6.213897 1.406314 2.821414 8.789840 9.690017 6.820821 6.427131 0.000000 4.636863 4.446452 4.960993 8.572107 4.703460 6.147190 3.859731 7.251394 4.524974 2.475486 5.041572 2.786912 1.410533 9.179901 9.611907 5.322975 5.058372 2.444671 0.000000 4.106365 5.121624 5.167555 9.151625 5.251394 6.709713 4.385016 7.807492 5.348864 2.869230 6.110514 2.423999 2.446522 9.588848 10.234132 6.474039 6.052808 1.413218 1.413321 0.000000 5.395853 4.565819 3.441245 2.702189 2.198228 1.107246 2.766279 2.163744 2.823907 4.229446 2.944523 5.279747 4.928439 3.429246 3.973640 4.354079 5.108397 6.611013 6.325503 7.055229 0.000000 4.243882 4.913704 2.732466 2.804045 2.161717 1.108004 2.694652 2.189087 3.475164 4.085654 4.190852 4.702800 5.197051 2.823450 4.229223 5.566659 5.976336 6.096457 6.487565 6.871651 1.780647 0.000000 2.699836 4.758916 2.816161 5.030873 2.180537 2.649755 1.106704 4.112449 3.476373 2.160410 4.282785 2.733221 3.414302 5.141283 6.411829 5.582322 5.888051 4.119187 4.600219 4.883768 2.950721 2.331606 0.000000 4.163888 4.250905 3.434183 5.152531 2.176345 2.775760 1.104587 4.216190 2.738252 2.154444 3.032723 3.411593 2.695403 5.688675 6.409764 4.294064 4.876763 4.598925 4.079626 4.860211 2.544559 3.077504 1.781330 0.000000 5.512242 4.186477 2.636945 2.171498 2.825804 2.180648 4.253827 1.117935 3.413663 5.314137 4.232060 5.861768 6.208345 2.722946 2.861721 5.206623 5.273520 7.076566 7.366220 7.751600 3.088377 2.534416 4.347655 4.769531 0.000000 6.399681 3.714328 3.323644 2.103534 2.805179 2.163162 4.250456 1.105219 2.687856 5.368033 2.951101 6.279320 5.922356 3.397970 2.549576 3.834159 4.211810 7.466006 7.158800 7.851384 2.509850 3.089374 4.669824 4.397059 1.787161 0.000000 2.472764 3.736927 0.993179 4.804900 2.036554 2.855739 2.530164 3.561609 3.228617 2.924372 4.542852 2.921191 4.141195 4.930347 5.899162 5.575006 5.364733 4.100805 5.048926 5.035751 3.817912 2.714018 2.476575 3.581689 3.144624 4.098099 0.000000 6.521719 3.700136 4.282737 4.400526 2.945101 3.044110 3.425732 3.611765 2.186274 4.340585 1.093890 5.688935 4.291219 5.564533 5.147537 2.237471 3.388254 6.732815 5.575848 6.678264 2.458481 4.026425 4.244791 2.842070 4.473293 3.097925 4.978980 0.000000 4.995311 3.628635 4.299320 6.990966 3.453025 4.677225 2.732551 5.795249 3.030172 2.166463 3.146019 3.399108 1.095642 7.772257 8.003735 3.631140 3.867869 3.917031 2.175833 3.439043 4.585459 5.228656 3.727241 2.484433 6.188260 5.593031 4.640722 3.497528 0.000000 6.635089 6.733040 4.723994 2.176334 4.807617 3.583003 5.831798 2.797008 5.723104 7.094559 6.354234 7.497341 8.193273 1.120910 2.793484 7.478083 7.753055 8.810838 9.417312 9.695847 4.175884 3.234464 5.478818 6.242162 2.575611 3.738058 4.788247 6.246864 8.203057 0.000000 7.724727 7.651377 5.897564 2.119120 5.553978 4.058301 6.413213 3.421597 6.359081 7.843406 6.647860 8.451370 8.846040 1.104875 2.644955 7.812539 8.372616 9.830246 10.175858 10.621783 4.185227 3.786106 6.060336 6.531552 3.750088 4.210296 6.020695 6.256538 8.681434 1.800846 0.000000 6.011074 6.666878 4.558363 2.132647 4.200407 2.777453 4.846538 2.746332 5.286840 6.254337 5.778176 6.784616 7.358368 1.103566 3.399639 7.089925 7.594995 8.174132 8.662030 9.024136 3.063169 2.175700 4.362633 5.066628 3.056081 3.773242 4.521993 5.436988 7.313907 1.799998 1.781560 0.000000 8.950982 7.259893 6.357742 2.122593 5.941484 4.603552 7.130697 3.407436 6.190371 8.497415 6.184803 9.310409 9.229013 2.668054 1.105300 7.013173 7.586421 10.621921 10.547866 11.188106 4.617899 4.900201 7.140527 7.140217 3.861034 3.572462 6.824198 5.875629 8.869194 3.131444 2.392531 3.651342 0.000000 8.203764 6.270670 5.377994 2.181784 5.337725 4.287733 6.738491 2.799763 5.556879 7.933337 5.857290 8.595944 8.699839 2.782073 1.120384 6.582563 6.835231 9.821843 9.911644 10.426562 4.694102 4.635432 6.812937 6.991272 2.761542 2.934509 5.894571 5.867937 8.474917 2.671232 3.074489 3.816265 1.799226 0.000000 8.472029 5.802106 5.500593 2.122087 5.030519 3.997070 6.371000 2.676909 4.900974 7.603260 4.786552 8.521204 8.140042 3.394772 1.104466 5.412967 5.935896 9.743330 9.403538 10.141222 4.029789 4.661846 6.645374 6.364534 3.227336 2.296844 6.178275 4.648325 7.703532 3.809650 3.644570 4.231506 1.788428 1.799415 0.000000 8.239548 3.701720 5.751911 6.332950 4.817399 5.320293 5.424966 5.445998 3.401097 5.774924 2.241403 7.049380 5.174633 7.686864 6.605000 1.093050 2.187480 7.729319 6.030342 7.272892 4.991359 6.388688 6.440779 4.999580 6.072982 4.539245 6.625316 2.645472 4.268648 8.218448 8.370235 7.779526 7.391298 7.142909 5.777315 0.000000 7.876209 2.511772 5.330905 7.207569 5.061567 6.028951 5.859568 5.983948 3.608386 5.736341 3.417521 6.643356 5.120857 8.451321 7.397839 2.237176 1.088948 7.014553 5.557395 6.512267 6.185884 7.022743 6.903835 5.910412 6.142183 5.114998 6.234160 4.402828 4.638511 8.651754 9.316799 8.606400 8.384319 7.555388 6.673381 2.673214 0.000000 2.878351 5.999111 5.066689 9.210682 5.570251 6.869273 4.754960 7.931722 6.152937 3.468426 7.211748 2.174724 3.914784 9.332414 10.361962 7.826338 7.355488 1.093534 3.443293 2.187877 7.437113 6.719648 4.812231 5.541128 7.654364 8.235601 4.562027 7.741532 5.010381 9.253744 10.375796 8.699573 11.290085 10.415332 10.490211 8.761776 7.899565 0.000000 5.731808 4.854894 5.838341 9.275270 5.489563 6.913032 4.725627 7.961597 5.062485 3.460356 5.351186 3.881831 2.173418 9.991554 10.244274 5.381633 5.116369 3.438477 1.094958 2.179318 6.994218 7.354974 5.544762 4.774468 8.137317 7.746450 6.029709 5.892526 2.502124 10.274398 10.966358 9.515957 11.178980 10.577627 9.935200 5.937124 5.461589 4.353302 0.000000 4.954434 5.925226 6.148124 10.212828 6.312169 7.788023 5.480067 8.848124 6.335218 3.964268 7.063849 3.417751 3.442982 10.651551 11.266165 7.293868 6.775972 2.173228 2.185659 1.095051 8.142282 7.949785 5.958389 5.934386 8.750704 8.861598 6.007799 7.668601 4.349378 10.723509 11.693018 10.094871 12.236673 11.424682 11.153128 8.047133 7.101252 2.517272 2.521894 0.000000 C16H20ClNOS 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 0 289.6952999999998 AuxInfo=1/0/N:14,15,19,20,16,13,18,11,6,8,17,7,10,12,9,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:40ClSONCCCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s2s5;s7;s9;s1s10;s10;s4;s4;s11;s2s16;s12;s13;s18s19;s6;s6;s7;s7;s8;s8;s3;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3909995 0.1956052 0.1451348 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= 14196 NPrTT= 69856 LenC2= 12402 LenP2D= 38311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.68D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 247 247 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1608.12881657842 -1607.66694276399 0.461873814424 -1608.18228401131 -0.515341247313 -1608.28342508414 -0.101141072829 -1608.55810157879 -0.274676494656 -1608.57049304093 -0.012391462137 -1608.57860636651 -0.008113325584 -1608.57905178485 -0.000445418338 -1608.57925369364 -0.000201908786 -1608.57926261987 -0.000008926233 -1608.57926487605 -0.000002256177 -1608.57923516756 0.000029708487 -1608.57923762361 -0.000002456049 -1608.57923673379 0.000000889818 -1608.57923795186 -0.000001218070 -1608.57923796971 -0.000000017844 -1608.57923797010 -0.000000000392 -1608.57923797025 -0.000000000157 -1608.57923797025 0.000000000005 -1608.57923797 19 1.602330499475e+03 -7.456023449865e+03 2.409437372254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 402652524 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= 780000000 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= 1.43D-14 1.00D-09 XBig12= 3.85D+02 7.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.11D+01 2.10D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.62D-01 5.25D-02. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.55D-04 1.61D-03. 76 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.48D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.70D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.31D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.422 9.595 224.232 -20.280 13.005 151.270 338.964 23.307 432.848 -72.218 45.684 317.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5576.800S Sat Nov 4 22:52:36 2017 -100.71500 -88.10938 -18.75748 -13.98132 -9.97907 -9.97294 -9.93516 -9.93006 -9.92429 -9.92081 -9.92009 -9.91718 -9.91642 -9.91549 -9.90700 -9.90582 -9.90495 -9.90333 -9.90206 -9.89579 -9.19401 -7.71036 -7.01915 -7.00656 -7.00589 -5.73218 -5.72727 -5.72235 -0.93132 -0.82604 -0.81606 -0.79892 -0.76603 -0.73538 -0.70261 -0.67517 -0.66529 -0.65905 -0.64106 -0.62811 -0.59529 -0.56135 -0.55558 -0.53890 -0.51123 -0.50488 -0.47414 -0.46844 -0.45416 -0.43528 -0.43108 -0.42429 -0.41492 -0.41193 -0.39734 -0.38940 -0.38776 -0.38156 -0.36932 -0.36194 -0.35332 -0.34711 -0.34133 -0.33811 -0.33048 -0.32799 -0.32164 -0.31850 -0.31414 -0.31369 -0.30552 -0.29761 -0.29751 -0.28713 -0.28280 -0.27179 -0.23593 -0.22638 -0.22624 -0.21739 -0.19900 -0.15221 -0.05492 -0.04866 -0.04202 -0.02955 0.01274 0.02110 0.04189 0.06977 0.07844 0.08725 0.09166 0.10421 0.10807 0.11562 0.11857 0.11987 0.12344 0.12610 0.13016 0.13827 0.14230 0.14548 0.14846 0.15327 0.15771 0.16526 0.17256 0.17874 0.18702 0.19057 0.19580 0.20182 0.20811 0.21304 0.22184 0.22411 0.23169 0.23985 0.24798 0.25444 0.25926 0.26612 0.27105 0.27172 0.28213 0.28684 0.29810 0.30569 0.30779 0.31358 0.32335 0.32949 0.33118 0.33629 0.33938 0.35012 0.35519 0.35718 0.35907 0.37431 0.37705 0.37930 0.38168 0.38309 0.38751 0.39431 0.40401 0.40625 0.41250 0.41779 0.42261 0.43884 0.44661 0.45811 0.46396 0.47188 0.47506 0.50057 0.50558 0.51518 0.52237 0.53036 0.54273 0.54972 0.56543 0.58849 0.59663 0.60731 0.61728 0.61924 0.62124 0.64102 0.65292 0.67037 0.68256 0.68731 0.69104 0.71339 0.72128 0.73966 0.76069 0.77987 0.81195 0.82487 0.84237 0.85028 0.86957 0.88018 0.89617 0.90454 0.91674 0.92338 0.94084 0.94516 0.95853 0.97556 0.98165 0.99854 1.02059 1.03405 1.04193 1.04743 1.06168 1.08036 1.09040 1.10629 1.11135 1.12943 1.13743 1.14841 1.15422 1.17070 1.18894 1.20507 1.23538 1.25034 1.26159 1.27952 1.31445 1.32745 1.37057 1.41181 1.45267 1.48183 1.55452 1.79063 5.12453 5.14482 5.25541 5.88598 5.90343 5.94893 7.45224 8.85106 22.31315 22.38777 22.48949 22.52488 22.53896 22.56144 22.58696 22.60214 22.62320 22.64193 22.65419 22.67378 22.68385 22.69568 22.74261 22.77697 31.54049 41.56993 191.71039 217.75762 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 S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.091546 0.330811 -0.467197 -0.079335 0.349746 -0.429935 -0.675538 -0.381598 -0.245024 0.642986 -0.318547 -0.343589 -0.363882 -0.621119 -0.617256 -0.146689 -0.534788 -0.240701 -0.235797 -0.229222 0.209086 0.213592 0.246534 0.232156 0.212180 0.243539 0.343968 0.255247 0.254235 0.187818 0.219498 0.223255 0.217652 0.187437 0.228414 0.241782 0.258435 0.255672 0.232215 0.235508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O N C C C C C C C C C C C C C C C C -0.091546 0.330811 -0.123229 -0.079335 0.349746 -0.007257 -0.196848 0.074121 -0.245024 0.642986 -0.063300 -0.343589 -0.109648 0.009452 0.016246 0.095093 -0.276353 0.014970 -0.003583 0.006286 0.00000 3.58623137e-01 2.43213623e-01 6.02730431e-01 2.22421982e+02 9.59484072e+00 2.24231938e+02 -2.02801334e+01 1.30053377e+01 1.51269943e+02 -9.1411 -3.3469 -0.0017 -0.0007 -0.0005 4.8952 13.1049 27.3926 37.3021 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 10.6439 27.3591 37.2654 46.6938 49.2794 68.8470 94.8201 112.2478 132.5666 158.1610 179.8800 202.3584 214.1430 225.3997 239.2928 250.9937 260.4492 306.6056 318.0475 343.5745 363.9842 371.6075 406.0462 424.7235 429.8936 439.1755 452.3594 480.7631 501.9843 552.1889 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