Gaussian 09 GINC-KIMIK2034 CBGUSER 000211617 EM64L-G09RevD.01 19-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 230.22089999999992 0 1 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23022.inp" -scrdir="/scratch/" chk=000211617.chk nprocshared=4 mem=7GB #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 000211617 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 12 40 7 8 6 9 26 5 6 18 19 7 20 21 22 23 24 25 10 11 12 27 28 13 15 14 16 29 30 17 31 17 32 33 34 35 36 37 38 39 1.8173 1.3491 1.4634 1.3981 1.4963 1.4982 1.0263 1.5304 1.5376 1.107 1.1101 1.5273 1.109 1.1092 1.1133 1.1115 1.1022 1.1023 1.4088 1.4088 1.5266 1.1139 1.1132 1.4025 1.4913 1.4025 1.4915 1.1079 1.1081 1.3971 1.0879 1.3971 1.0879 1.1025 1.0985 1.0981 1.0985 1.1024 1.098 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 6 6 9 5 5 5 6 6 18 4 4 4 7 7 20 3 3 3 4 4 22 2 2 2 5 5 24 2 2 10 3 3 3 12 12 27 8 8 13 8 8 14 1 1 1 9 9 29 10 10 17 11 11 17 10 10 10 33 33 34 11 11 11 36 36 37 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 40 8 9 26 26 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 10 11 11 12 27 28 27 28 28 13 15 15 14 16 16 9 29 30 29 30 30 17 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 99.6899 113.3538 111.6603 109.6443 109.5799 110.826 110.2133 110.3826 110.2962 109.2453 105.7542 111.0459 111.0263 110.8932 109.333 109.3115 105.0473 108.9335 107.8802 113.2138 109.7894 110.2537 106.6924 102.9496 108.5133 108.792 113.1259 113.0344 110.0393 118.882 118.7765 122.1586 108.1775 107.9006 113.1481 110.4182 110.6594 106.4992 118.1428 121.0279 120.828 118.1531 121.0189 120.8266 109.7527 111.1893 106.7254 111.108 111.8566 106.0875 120.4187 119.668 119.9131 120.4104 119.6737 119.9157 111.4203 111.6596 111.3745 106.9478 107.7034 107.5031 111.6295 111.3958 111.364 106.9495 107.5215 107.7528 120.7125 119.6422 119.6448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 8 8 8 7 7 9 9 9 26 26 26 6 6 6 26 26 26 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 11 11 2 2 10 10 3 3 3 27 27 27 28 28 28 8 8 15 15 8 8 8 13 13 13 8 8 16 16 8 8 8 14 14 14 10 10 31 31 11 11 32 32 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 7 7 7 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 29 30 5 24 25 10 11 4 22 23 4 22 23 12 27 28 12 27 28 7 20 21 7 20 21 7 20 21 3 22 23 3 22 23 3 22 23 2 24 25 2 24 25 2 24 25 13 15 13 15 14 16 14 16 1 29 30 1 29 30 1 29 30 17 31 17 31 33 34 35 33 34 35 17 32 17 32 36 37 38 36 37 38 14 39 14 39 13 39 13 39 72.8749 -50.4641 -165.7299 -178.3703 61.4978 -58.2151 91.8272 -92.9801 178.2651 -62.607 55.2172 56.6219 175.7498 -66.426 176.1182 56.6505 -60.9093 -62.2014 178.3309 60.7711 -179.2742 58.86 -57.5278 58.3459 -63.5199 -179.9077 -58.1067 -179.9725 63.6397 176.3431 58.4133 -58.8545 -61.3253 -179.2551 63.4772 54.507 -63.4228 179.3094 -178.713 -61.8101 64.0969 -55.8649 61.038 -173.055 58.6215 175.5244 -58.5687 175.6492 -3.9398 0.6269 -178.9621 -175.6398 3.9389 -0.6125 178.9663 -178.2732 -54.8865 63.4653 -60.4055 62.9812 -178.667 57.2551 -179.3582 -61.0064 -0.1238 -179.9649 179.4661 -0.375 13.5518 133.0709 -106.7345 -166.0262 -46.507 73.6876 0.0947 179.9461 -179.4849 0.3665 -132.657 -13.1725 107.1527 46.9105 166.395 -73.2798 -0.3775 179.8842 179.4631 -0.2751 0.3925 -179.8692 -179.4586 0.2797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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= 11628 NPrTT= 57041 LenC2= 9342 LenP2D= 29206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.54D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00255 0.00270 0.00342 0.00371 0.00401 0.00417 0.00442 0.00724 0.00863 0.01299 0.01505 0.01607 0.01766 0.01969 0.02055 0.02092 0.02094 0.02120 0.02131 0.02258 0.03537 0.03646 0.04150 0.04292 0.04664 0.04801 0.04829 0.05154 0.05415 0.05537 0.05698 0.05870 0.07184 0.07261 0.07280 0.07379 0.08248 0.08296 0.08656 0.08959 0.10986 0.11307 0.11731 0.12135 0.12184 0.12429 0.12617 0.13557 0.13732 0.15485 0.15975 0.15994 0.15998 0.15999 0.16001 0.16005 0.16014 0.16265 0.16370 0.19670 0.21171 0.21748 0.21938 0.22059 0.22090 0.22178 0.22377 0.23461 0.23993 0.24515 0.24972 0.25026 0.25755 0.25854 0.28029 0.28690 0.29589 0.29633 0.30108 0.32166 0.32197 0.32269 0.32294 0.32466 0.32613 0.32672 0.32696 0.32794 0.32851 0.32915 0.33200 0.33301 0.33340 0.33394 0.33433 0.33594 0.33669 0.33850 0.33883 0.34056 0.34386 0.34940 0.35059 0.35130 0.37698 0.41460 0.41851 0.43480 0.44569 0.45305 0.45974 0.46054 0.46585 RFO step: Lambda=-1.81156338D-08. 1 2 0.00081539 0.00000051 0.00000044 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.58424 2.61943 2.80108 2.69571 2.79740 2.79522 1.94752 2.92033 2.91250 2.09997 2.09234 2.89160 2.09236 2.09243 2.09429 2.11614 2.09891 2.09849 2.68721 2.68753 2.90616 2.09381 2.11082 2.67798 2.86818 2.67761 2.86821 2.08068 2.08698 2.66845 2.07268 2.66879 2.07265 2.08440 2.08585 2.09390 2.08572 2.08464 2.09397 2.07064 1.67782 1.99789 2.01088 1.93879 1.94330 1.96115 1.91040 1.92929 1.90615 1.89289 1.86112 1.95704 1.92543 1.92175 1.89706 1.89624 1.86362 1.93565 1.88277 1.96959 1.90774 1.90550 1.86023 1.87405 1.91078 1.91147 1.93945 1.93925 1.88877 2.07418 2.07280 2.13459 1.91592 1.88114 1.98906 1.90800 1.90600 1.86169 2.05806 2.10959 2.11549 2.05838 2.10854 2.11622 1.96800 1.91051 1.81168 1.93437 1.94172 1.89267 2.11072 2.07797 2.09447 2.11042 2.07820 2.09454 1.93331 1.93645 1.94568 1.90152 1.87303 1.87142 1.93647 1.93314 1.94630 1.90181 1.87186 1.87181 2.09408 2.09453 2.09446 1.15912 -1.00276 -3.02062 3.13087 1.02350 -1.04479 1.60065 -1.60047 -3.10311 -1.01443 1.03585 0.94982 3.03850 -1.19441 2.97526 0.89865 -1.16389 -1.07993 3.12665 1.06411 -3.13683 1.02923 -1.02334 1.02543 -1.09169 3.13892 -1.01953 -3.13665 1.09396 -3.13428 1.07523 -0.95341 -1.01093 -3.08460 1.16994 1.01089 -1.06278 -3.09143 3.13778 -1.05625 1.04790 -1.01206 1.07710 -3.10194 1.00965 3.09881 -1.08023 3.09046 -0.04144 0.01061 -3.12129 -3.09055 0.04050 -0.01066 3.12040 3.09595 -1.03858 1.06874 -1.12722 1.02143 3.12875 0.90360 3.05225 -1.12361 0.00079 -3.13323 3.13265 -0.00136 0.54580 2.66005 -1.53864 -2.58578 -0.47152 1.61297 -0.00068 3.13310 -3.13169 0.00210 -2.69014 -0.57562 1.50757 0.44056 2.55509 -1.64491 -0.01175 -3.13654 3.12219 -0.00260 0.01170 3.13649 -3.12202 0.00277 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 -0.00001 0.00005 -0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00009 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00005 0.00000 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00001 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0.00001 -0.00001 0.00000 0.00024 0.00021 0.00026 0.00037 0.00044 0.00039 -0.00057 -0.00072 0.00002 0.00003 0.00000 -0.00009 -0.00007 -0.00010 -0.00028 -0.00030 -0.00026 -0.00016 -0.00018 -0.00014 -0.00026 -0.00019 -0.00020 -0.00023 -0.00015 -0.00016 -0.00019 -0.00012 -0.00013 0.00002 0.00000 0.00005 -0.00002 -0.00004 0.00001 -0.00006 -0.00008 -0.00003 0.00050 0.00043 0.00044 0.00043 0.00037 0.00038 0.00040 0.00034 0.00035 -0.00014 0.00001 0.00003 0.00018 0.00014 0.00015 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00005 0.00001 0.00006 0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00018 -0.00018 0.00051 0.00045 0.00052 0.00067 0.00061 0.00067 0.00003 -0.00005 0.00001 -0.00007 -0.00033 -0.00030 -0.00038 -0.00031 -0.00028 -0.00036 0.00004 0.00005 0.00003 0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00016 -0.00005 -0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00010 0.00000 0.00010 0.00009 0.00006 0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00005 -0.00001 -0.00003 0.00009 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00005 0.00001 -0.00007 0.00011 -0.00003 -0.00005 0.00003 0.00009 -0.00014 0.00004 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00011 -0.00002 0.00016 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00006 -0.00002 0.00009 -0.00011 0.00000 -0.00002 0.00007 0.00012 -0.00015 -0.00007 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00051 0.00044 0.00051 0.00073 0.00080 0.00074 -0.00110 -0.00119 0.00016 0.00017 0.00014 -0.00009 -0.00008 -0.00011 -0.00040 -0.00042 -0.00038 -0.00013 -0.00016 -0.00011 -0.00025 -0.00021 -0.00020 -0.00022 -0.00019 -0.00017 -0.00015 -0.00012 -0.00010 0.00020 0.00018 0.00025 0.00017 0.00015 0.00022 0.00011 0.00009 0.00017 0.00034 0.00025 0.00023 0.00029 0.00020 0.00018 0.00023 0.00014 0.00012 -0.00009 0.00008 0.00000 0.00017 0.00011 0.00022 0.00002 0.00013 -0.00019 -0.00027 -0.00015 -0.00016 -0.00024 -0.00012 -0.00021 -0.00030 -0.00017 -0.00004 -0.00004 -0.00021 -0.00020 -0.00078 -0.00090 -0.00087 -0.00061 -0.00073 -0.00070 -0.00001 -0.00006 -0.00012 -0.00017 0.00133 0.00136 0.00137 0.00145 0.00148 0.00149 0.00005 0.00005 0.00005 0.00004 -0.00003 -0.00002 0.00002 0.00003 3.58440 2.61939 2.80102 2.69574 2.79738 2.79523 1.94752 2.92032 2.91252 2.09997 2.09234 2.89162 2.09237 2.09243 2.09429 2.11615 2.09893 2.09847 2.68714 2.68752 2.90613 2.09381 2.11083 2.67800 2.86815 2.67764 2.86817 2.08067 2.08698 2.66847 2.07268 2.66879 2.07265 2.08443 2.08585 2.09389 2.08573 2.08463 2.09400 2.07064 1.67772 1.99789 2.01098 1.93888 1.94335 1.96119 1.91037 1.92932 1.90612 1.89292 1.86107 1.95704 1.92540 1.92184 1.89706 1.89623 1.86357 1.93567 1.88279 1.96963 1.90774 1.90548 1.86018 1.87406 1.91071 1.91157 1.93942 1.93920 1.88879 2.07427 2.07266 2.13463 1.91599 1.88114 1.98905 1.90799 1.90598 1.86166 2.05804 2.10964 2.11546 2.05837 2.10855 2.11621 1.96792 1.91039 1.81166 1.93453 1.94177 1.89266 2.11073 2.07796 2.09447 2.11040 2.07822 2.09454 1.93337 1.93643 1.94577 1.90141 1.87302 1.87140 1.93654 1.93326 1.94615 1.90174 1.87187 1.87184 2.09409 2.09452 2.09445 1.15963 -1.00232 -3.02010 3.13160 1.02430 -1.04405 1.59955 -1.60165 -3.10295 -1.01426 1.03599 0.94973 3.03842 -1.19452 2.97486 0.89823 -1.16427 -1.08006 3.12649 1.06399 -3.13708 1.02902 -1.02354 1.02521 -1.09188 3.13875 -1.01968 -3.13677 1.09386 -3.13408 1.07541 -0.95316 -1.01076 -3.08446 1.17016 1.01100 -1.06269 -3.09126 3.13812 -1.05600 1.04813 -1.01177 1.07730 -3.10176 1.00988 3.09895 -1.08011 3.09037 -0.04136 0.01061 -3.12112 -3.09045 0.04072 -0.01064 3.12053 3.09576 -1.03885 1.06859 -1.12738 1.02119 3.12863 0.90339 3.05196 -1.12378 0.00075 -3.13326 3.13244 -0.00156 0.54501 2.65916 -1.53951 -2.58639 -0.47225 1.61227 -0.00069 3.13305 -3.13181 0.00193 -2.68881 -0.57426 1.50894 0.44201 2.55656 -1.64342 -0.01170 -3.13649 3.12223 -0.00256 0.01167 3.13647 -3.12199 0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.004806 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.558828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 12 40 7 8 6 9 26 5 6 18 19 7 20 21 22 23 24 25 10 11 12 27 28 13 15 14 16 29 30 17 31 17 32 33 34 35 36 37 38 39 1.8967 1.3861 1.4823 1.4265 1.4803 1.4792 1.0306 1.5454 1.5412 1.1113 1.1072 1.5302 1.1072 1.1073 1.1083 1.1198 1.1107 1.1105 1.422 1.4222 1.5379 1.108 1.117 1.4171 1.5178 1.4169 1.5178 1.101 1.1044 1.4121 1.0968 1.4123 1.0968 1.103 1.1038 1.108 1.1037 1.1031 1.1081 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 6 6 9 5 5 5 6 6 18 4 4 4 7 7 20 3 3 3 4 4 22 2 2 2 5 5 24 2 2 10 3 3 3 12 12 27 8 8 13 8 8 14 1 1 1 9 9 29 10 10 17 11 11 17 10 10 10 33 33 34 11 11 11 36 36 37 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 40 8 9 26 26 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 10 11 11 12 27 28 27 28 28 13 15 15 14 16 16 9 29 30 29 30 30 17 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 96.1318 114.4706 115.2148 111.0847 111.3427 112.3655 109.4579 110.5404 109.2143 108.4544 106.6343 112.1304 110.3192 110.1082 108.6937 108.6463 106.7774 110.9048 107.875 112.8491 109.3057 109.1769 106.5835 107.3749 109.4794 109.519 111.1224 111.1108 108.2184 118.8418 118.7627 122.3033 109.7739 107.7816 113.9649 109.3203 109.206 106.6671 117.9183 120.8708 121.2085 117.9363 120.8103 121.2505 112.7579 109.4639 103.8018 110.8312 111.2523 108.4421 120.9356 119.0586 120.0043 120.9184 119.0718 120.0082 110.7708 110.9504 111.4794 108.9492 107.3166 107.2245 110.9516 110.761 111.5147 108.9658 107.2498 107.2467 119.9819 120.0076 120.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 8 8 8 7 7 9 9 9 26 26 26 6 6 6 26 26 26 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 11 11 2 2 10 10 3 3 3 27 27 27 28 28 28 8 8 15 15 8 8 8 13 13 13 8 8 16 16 8 8 8 14 14 14 10 10 31 31 11 11 32 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 12 12 12 7 7 7 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 9 29 30 5 24 25 10 11 4 22 23 4 22 23 12 27 28 12 27 28 7 20 21 7 20 21 7 20 21 3 22 23 3 22 23 3 22 23 2 24 25 2 24 25 2 24 25 13 15 13 15 14 16 14 16 1 29 30 1 29 30 1 29 30 17 31 17 31 33 34 35 33 34 35 17 32 17 32 36 37 38 36 37 38 14 39 14 39 13 39 13 66.4129 -57.4541 -173.0686 179.3856 58.6423 -59.8623 91.7108 -91.7 -177.7948 -58.1224 59.3498 54.4207 174.0931 -68.4346 170.4696 51.4889 -66.6863 -61.8754 179.1439 60.9687 -179.7274 58.9707 -58.6332 58.7525 -62.5494 179.8467 -58.4146 -179.7165 62.6795 -179.5811 61.6061 -54.6265 -57.922 -176.7348 67.0325 57.9197 -60.8931 -177.1257 179.7816 -60.5186 60.0402 -57.9866 61.7133 -177.7279 57.8488 177.5487 -61.8925 177.0701 -2.3745 0.6077 -178.8369 -177.0757 2.3207 -0.6106 178.7858 177.3852 -59.5061 61.2344 -64.585 58.5238 179.2643 51.7725 174.8812 -64.3782 0.0451 -179.5206 179.4877 -0.078 31.2718 152.4099 -88.1574 -148.1544 -27.0163 92.4164 -0.0392 179.5136 -179.4328 0.12 -154.1338 -32.9805 86.3773 25.2424 146.3957 -94.2465 -0.6735 -179.7106 178.8882 -0.149 0.6704 179.7076 -178.8783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.076520 0.000000 4.076866 6.148540 0.000000 6.518554 3.732304 2.469025 0.000000 7.738337 2.340037 3.831518 1.530406 0.000000 5.215401 4.863836 1.496267 1.537616 2.525799 0.000000 9.025291 1.463360 4.988458 2.520632 1.527304 3.884270 0.000000 11.352618 1.398089 7.354838 4.892883 3.640234 6.155477 2.391255 0.000000 2.740123 7.340936 1.498173 3.820415 5.001961 2.477528 6.308326 8.621389 0.000000 12.020006 2.417068 8.054814 5.647558 4.466725 6.908490 3.240498 1.408838 9.331169 0.000000 12.108973 2.415686 8.106055 5.663371 4.494131 6.941599 3.249349 1.408760 9.379632 2.466214 0.000000 1.817332 8.589098 2.449871 4.915632 6.261268 3.800801 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1.37280 1.10879 0.15752 0.46780 0.35617 1.15948 0.83085 0.84291 0.78718 0.88969 1.13356 0.98747 0.09039 0.31984 0.23502 1.17427 0.81422 0.72319 0.61661 0.86160 0.92243 0.88334 0.06563 0.17703 0.14427 1.17426 0.81421 0.72518 0.61261 0.85823 0.93068 0.88319 0.05552 0.20745 0.13053 1.17436 0.81423 0.73167 0.62695 0.81940 0.93745 0.86174 0.03679 0.26807 0.12085 1.17443 0.81406 0.74617 0.63565 0.79103 0.96510 0.82777 0.03850 0.20883 0.10471 1.17437 0.81376 0.76341 0.35914 0.78365 0.95600 0.82055 0.06084 0.11047 0.18722 1.17438 0.81423 0.73358 0.60233 0.79884 0.94180 0.87482 0.00903 0.22589 0.11702 1.17435 0.81391 0.75763 0.36486 0.91008 0.90698 0.78717 -0.12738 -0.11552 0.18829 1.17435 0.81391 0.75764 0.36537 0.91035 0.90683 0.78703 -0.13078 -0.11141 0.18828 1.17428 0.81419 0.71538 0.79717 0.81541 0.95542 0.89655 0.09568 0.31685 0.16713 1.17435 0.81404 0.75071 0.53731 0.90635 0.93671 0.79067 0.06385 0.16418 0.23363 1.17435 0.81404 0.75071 0.53713 0.90712 0.93598 0.79072 0.07107 0.15803 0.23211 1.17414 0.81431 0.72171 0.72662 0.93234 0.89400 0.92762 0.24371 0.17820 0.22394 1.17414 0.81431 0.72178 0.72613 0.93505 0.89221 0.92660 0.24903 0.17518 0.22243 1.17437 0.81413 0.75440 0.50777 0.92413 0.92113 0.78077 0.16106 -0.03333 0.23477 0.51496 0.29869 0.51068 0.27112 0.51085 0.27855 0.51073 0.27852 0.51406 0.27218 0.51578 0.29247 0.51950 0.27125 0.51926 0.26833 0.51116 0.25276 0.51261 0.27723 0.51183 0.27704 0.50565 0.21341 0.50796 0.23259 0.52019 0.24221 0.52022 0.24228 0.50811 0.23609 0.51139 0.25673 0.51145 0.26058 0.51138 0.25671 0.50806 0.23592 0.51159 0.26121 0.52004 0.25545 0.51099 0.39408 0.9343 -0.0965 -0.9862 1.3619 -135.2974 -103.1098 -115.3619 -3.7246 -4.8167 3.1148 -17.3744 14.8133 2.5612 -3.7246 -4.8167 3.1148 563.1843 -3.1333 -3.8600 84.2417 49.8587 -5.7207 64.3748 -2.4084 -1.0653 -21.9194 -18128.8046 -968.8034 -326.4831 -487.5508 -182.2185 50.4029 10.0765 93.7169 10.1433 -2464.4225 -2633.3251 -208.7455 144.1121 21.4129 20.8403 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 0 230.22089999999992 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.349418 0.000000 4.188643 6.268083 0.000000 6.659537 3.824717 2.488955 0.000000 7.923253 2.427582 3.869025 1.545371 0.000000 5.363342 4.991520 1.480318 1.541231 2.564402 0.000000 9.202565 1.482269 5.040656 2.551706 1.530166 3.926294 0.000000 11.618302 1.426509 7.476185 4.989981 3.743228 6.289063 2.446178 0.000000 2.866923 7.489069 1.479168 3.846062 5.061625 2.498981 6.369290 8.769541 0.000000 12.295338 2.452369 8.198461 5.749365 4.587121 7.058008 3.302374 1.422010 9.494291 0.000000 12.341502 2.451515 8.189056 5.743072 4.577338 7.049372 3.301353 1.422180 9.497126 2.491225 0.000000 1.896697 8.723328 2.468230 4.941439 6.317698 3.824683 7.488196 9.927750 1.537876 10.588814 10.644916 0.000000 13.615953 3.734685 9.490243 7.034139 5.929449 8.399260 4.555053 2.432572 10.824371 1.417125 2.846010 11.873077 0.000000 13.656747 3.734136 9.482141 7.028989 5.921943 8.392020 4.554282 2.432780 10.826677 2.846386 1.416929 11.922087 2.445736 0.000000 11.785537 2.889897 7.855286 5.561868 4.486127 6.736762 3.502033 2.557463 9.069939 1.517777 3.878120 10.135182 2.557512 4.364056 0.000000 11.883082 2.886953 7.834116 5.547461 4.464197 6.716940 3.499013 2.556857 9.074896 3.877574 1.517791 10.254122 4.363676 2.557883 5.111554 0.000000 14.246705 4.234784 10.067886 7.591355 6.493725 8.990200 5.066095 2.809210 11.430160 2.461637 2.461414 12.485697 1.412085 1.412265 3.857275 3.857519 0.000000 6.839335 4.138872 2.720687 1.111255 2.183387 2.176601 2.788575 5.151745 4.128546 6.044631 5.660459 5.074274 7.220788 6.908237 6.098321 5.287110 7.597353 0.000000 6.750092 4.151523 2.707157 1.107221 2.194271 2.163724 2.801113 5.169059 4.091848 5.685251 6.057116 4.959801 6.934183 7.236598 5.316930 6.100795 7.619167 1.779118 0.000000 8.074313 2.635574 4.179618 2.191456 1.107230 2.813486 2.157176 3.981053 5.225639 5.043762 4.570725 6.584688 6.341635 5.979165 5.144575 4.137690 6.737668 2.542259 3.111428 0.000000 8.009670 2.633708 4.178645 2.188782 1.107267 2.807573 2.156588 3.985625 5.205588 4.590352 5.037801 6.507329 5.998157 6.340850 4.172897 5.122307 6.747504 3.103308 2.554134 1.777577 0.000000 5.437414 5.129490 2.103966 2.175550 2.818348 1.108251 4.230581 6.467647 2.723619 7.085050 7.391614 4.068709 8.472311 8.725540 6.550557 7.210894 9.203532 3.091076 2.495483 3.179333 2.607673 0.000000 5.590965 5.073336 2.175474 2.182483 2.765236 1.119812 4.198948 6.418437 2.815357 7.346207 7.037099 4.265574 8.682718 8.427504 7.168688 6.499900 9.160612 2.555058 3.089710 2.551483 3.088566 1.786228 0.000000 9.381538 2.128092 5.205750 2.824169 2.190880 4.256763 1.110695 2.708909 6.589482 3.749481 3.097997 7.625394 4.791677 4.310481 4.274211 3.018382 5.023321 2.602906 3.169071 2.523122 3.092702 4.802287 4.439440 0.000000 9.322937 2.128427 5.202643 2.820086 2.190565 4.251069 1.110472 2.718593 6.571250 3.107188 3.762801 7.555373 4.323444 4.807662 3.019849 4.284379 5.039133 3.157207 2.614024 3.092859 2.523318 4.438506 4.771057 1.799446 0.000000 4.471199 6.428344 1.030581 2.674206 4.124426 2.085927 5.124350 7.549506 2.087974 8.357993 8.112453 2.710067 9.582127 9.372539 8.177843 7.652817 10.038511 2.464515 2.965531 4.357573 4.666784 2.975963 2.546645 5.066412 5.335440 0.000000 3.089110 7.511467 2.101571 4.097252 5.126958 2.672203 6.505482 8.834878 1.107994 9.461829 9.684937 2.172605 10.831305 11.023068 8.888830 9.367682 11.542995 4.636506 4.262603 5.343773 5.031332 2.424016 3.046269 6.900867 6.656953 2.977821 0.000000 2.975416 7.760541 2.185820 4.296862 5.365490 2.885305 6.732960 9.075284 1.116997 9.923689 9.693604 2.177829 11.256605 11.057889 9.607951 9.112004 11.771979 4.460102 4.777924 5.297157 5.575372 3.226638 2.753050 6.881886 7.098965 2.517718 1.784730 0.000000 2.490280 8.759565 2.728901 5.006685 6.415639 4.071480 7.484141 9.906752 2.186705 10.434344 10.713784 1.101047 11.695287 11.940613 9.876330 10.471405 12.390341 5.229798 4.780345 6.855965 6.530404 4.178359 4.748492 7.684324 7.389058 3.072127 2.510029 3.099941 0.000000 2.411753 8.930731 2.750421 5.121111 6.568308 4.185889 7.630717 10.071298 2.194535 10.803205 10.668170 1.104385 12.034076 11.915084 10.481640 10.193082 12.544929 5.011451 5.186551 6.788257 6.928892 4.676091 4.550646 7.607399 7.732055 2.559073 3.101108 2.559115 1.789221 0.000000 14.235090 4.619751 10.167391 7.761826 6.708593 9.110094 5.377407 3.427676 11.489571 2.172817 3.942769 12.494635 1.096816 3.439649 2.757263 5.460373 2.178530 8.019181 7.543244 7.212411 6.664977 9.098674 9.473663 5.700282 4.982695 10.310048 11.437482 11.990288 12.237499 12.699293 0.000000 14.304398 4.618947 10.153997 7.753572 6.696816 9.098260 5.376272 3.427922 11.493468 3.943126 2.172770 12.577332 3.439629 1.096798 5.460738 2.758179 2.178719 7.514098 8.032167 6.639565 7.206598 9.514417 9.054927 4.971062 5.716968 9.961907 11.758526 11.657140 12.651503 12.498405 4.345575 0.000000 11.148000 2.527120 7.306251 5.082159 3.891911 6.091084 3.231994 2.713608 8.425958 2.169722 4.109250 9.580377 3.412196 4.857898 1.103017 5.118184 4.589328 5.750689 4.949491 4.490136 3.385546 5.803866 6.458044 4.181223 2.948149 7.720415 8.168290 8.916224 9.378589 9.998432 3.734886 5.932336 0.000000 12.681283 3.899632 8.839154 6.607147 5.533725 7.725514 4.603169 3.429739 10.012284 2.172564 4.628852 11.064577 2.703837 4.869570 1.103787 5.957586 4.094529 7.182059 6.313438 6.172832 5.121277 7.453544 8.169826 5.366182 4.097991 9.206890 9.762575 10.575222 10.758518 11.456511 2.488964 5.944548 1.796025 0.000000 11.280566 3.280858 7.390217 5.199279 4.394663 6.424239 3.412317 3.084012 8.643010 2.182435 4.383122 9.584565 3.114718 4.887399 1.108044 5.556197 4.382545 5.725679 4.756840 5.233255 4.138265 6.258607 7.007148 4.151213 2.617990 7.696465 8.491841 9.279795 9.235653 9.912769 3.225184 5.967096 1.781007 1.780572 0.000000 12.801410 3.906032 8.814608 6.591820 5.516107 7.706552 4.601611 3.434312 10.020408 4.632549 2.172539 11.206752 4.869766 2.698241 5.964109 1.103718 4.091155 6.278501 7.181995 5.092408 6.158012 8.221014 7.405515 4.091689 5.375674 8.591466 10.338138 9.986172 11.471533 11.106453 5.944905 2.478216 6.010166 6.712987 6.487477 0.000000 11.273158 2.538764 7.312774 5.095730 3.893052 6.096614 3.254471 2.719798 8.457702 4.112658 2.169709 9.728738 4.856562 3.406315 5.125487 1.103146 4.584473 4.954115 5.777832 3.374094 4.481417 6.533510 5.766179 2.983563 4.209848 7.216902 8.689810 8.428997 10.005368 9.738042 5.930832 3.725954 4.894189 6.003022 5.626201 1.796259 0.000000 11.366082 3.253677 7.334211 5.150680 4.337140 6.368539 3.380536 3.071136 8.617940 4.374091 2.182918 9.697524 4.887892 3.128350 5.541687 1.108082 4.392659 4.693577 5.696403 4.063883 5.178073 7.001606 6.191006 2.588251 4.139105 7.028682 9.025011 8.663032 9.922380 9.537509 5.967637 3.248284 5.594402 6.473241 5.783637 1.780836 1.780341 0.000000 15.290880 5.330348 11.109035 8.642749 7.578916 10.060892 6.134638 3.904934 12.486914 3.451529 3.451311 13.512259 2.177668 2.177786 4.733816 4.734264 1.095733 8.613374 8.636073 7.823295 7.834146 10.282135 10.240757 6.042487 6.059050 11.052884 12.612323 12.838015 13.395925 13.547309 2.508558 2.508727 5.538730 4.794728 5.222765 4.789532 5.531964 5.237556 0.000000 1.386145 10.250110 4.395629 6.718370 7.861554 5.366081 9.190151 11.550237 3.051935 12.119883 12.400981 2.465871 13.473533 13.722209 11.461108 12.061207 14.217314 7.113814 6.728802 8.081582 7.755334 5.154209 5.677205 9.529200 9.248534 4.955760 2.758099 3.354553 2.693283 3.363375 14.025328 14.447393 10.766856 12.282643 10.972666 13.018297 11.401728 11.648372 15.272698 0.000000 1.3486343 0.0863031 0.0829958 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= 206 206 206 207 208 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 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= 11628 NPrTT= 57041 LenC2= 9266 LenP2D= 28880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 205 205 205 206 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1073.95183837598 -1074.06240226698 -0.110563890995 -1074.27464948887 -0.212247221894 -1074.27738787212 -0.002738383250 -1074.28916520035 -0.011777328225 -1074.28989732025 -0.000732119906 -1074.28992386249 -0.000026542234 -1074.28992834228 -0.000004479794 -1074.29010744320 -0.000179100920 -1074.29010763226 -0.000000189059 -1074.29010766962 -0.000000037360 -1074.29010774261 -0.000000072991 -1074.29010774603 -0.000000003419 -1074.29010774612 -0.000000000088 -1074.29010774615 -0.000000000029 -1074.29010774614 0.000000000005 -1074.29010775 16 1.070325339007e+03 -4.948964023488e+03 1.589345182062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67568008e-01 -3.79602809e-02 -3.88006542e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033852009 -0.018456957 0.002265019 -0.000380083 0.000391716 0.007806138 -0.001955154 0.002609076 0.020219544 -0.003535799 0.004395674 0.003405514 -0.000950377 -0.001144940 -0.004958758 -0.003591802 0.007035841 -0.013402180 -0.003906845 0.000359734 0.015658182 0.009053589 0.000050635 0.003213081 0.014462071 0.004250301 -0.009146898 0.001163885 -0.000156250 -0.000470889 0.001239314 0.000177575 -0.000497134 0.015064708 0.004967304 -0.010143632 0.002285789 0.003431459 -0.001405959 0.002486309 -0.003286439 -0.001281612 -0.010017539 0.008809481 0.006325105 -0.009543928 -0.008928996 0.006717765 0.011903317 0.000184990 -0.004730005 -0.000659212 -0.002975576 0.000293731 -0.001652121 -0.000303895 0.002420546 0.001243893 -0.001006870 -0.002975856 0.000775340 0.000532935 -0.003251791 0.000186983 -0.002413686 -0.002618514 -0.000045610 -0.003720966 0.001648071 -0.003283477 -0.002943100 -0.004846670 -0.003132374 0.002374488 -0.004706239 0.000624922 -0.004284352 -0.004138190 -0.000203102 -0.002282706 -0.003749698 -0.001871786 -0.001480423 0.000146778 0.000958862 -0.001835515 0.003761776 -0.001108126 0.000092576 0.003797056 0.002325532 0.005485792 -0.000598817 0.002623605 -0.005392018 -0.000397462 -0.000209672 -0.000716228 -0.000158470 0.003443543 0.003066479 0.000767684 -0.001214480 0.003606241 -0.004774857 0.003546639 -0.002887220 0.000931899 -0.000270037 0.000683043 -0.000210508 -0.001004229 -0.003915001 -0.004691656 0.004774212 0.000093839 -0.001270608 0.004225247 0.015531958 0.005048514 0.033852009 0.006251072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.30097621158 -1074.30098534077 -0.000009129188 -1074.30098504530 0.000000295473 -1074.30098543882 -0.000000393522 -1074.30098544503 -0.000000006207 -1074.30098544665 -0.000000001623 -1074.30098544670 -0.000000000052 -1074.30098544669 0.000000000009 -1074.30098545 8 1.069644389623e+03 -4.914833602169e+03 1.572652203526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.076863 -18.766928 -13.985534 -9.946747 -9.946018 -9.928635 -9.927699 -9.923785 -9.911146 -9.911046 -9.900595 -9.899382 -9.898296 -9.898005 -9.897915 -9.887760 -9.887246 -7.678697 -5.702046 -5.697367 -5.687071 -0.941934 -0.827733 -0.772668 -0.730382 -0.713389 -0.706265 -0.678570 -0.654714 -0.623109 -0.609421 -0.605408 -0.559892 -0.549334 -0.527576 -0.521066 -0.517734 -0.458555 -0.446335 -0.435801 -0.419822 -0.417826 -0.415777 -0.406304 -0.389252 -0.383669 -0.373556 -0.363438 -0.361122 -0.355336 -0.353817 -0.352152 -0.348500 -0.326067 -0.324713 -0.322304 -0.317892 -0.315047 -0.304932 -0.300475 -0.296997 -0.289306 -0.283934 -0.274748 -0.214317 -0.208801 -0.204575 -0.200590 -0.174549 -0.029453 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2.823745 3.009872 2.831685 2.817588 2.999607 2.485129 2.659827 2.739662 2.687068 2.635438 2.589317 2.707382 2.611057 2.791529 2.851176 2.664276 2.854221 2.689568 2.839162 2.810608 2.720686 2.631576 2.666462 2.685136 2.625208 2.879126 3.052047 3.410035 5.368277 13.845761 13.890216 13.881290 29.671879 57.409838 57.408973 57.410662 57.409471 57.405432 57.411613 57.383414 57.400080 57.391934 57.391889 57.373711 57.394356 57.390054 57.383108 80.072943 105.841846 495.080867 1.069644389623D+03 PT3226.400S 2017-11-19T11:14:55.000+01:00 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.003048 -0.277396 -0.276381 -0.382597 -0.391864 -0.391506 -0.306252 -0.029410 -0.291944 0.339620 0.338410 -0.748074 -0.371807 -0.371252 -0.836600 -0.836854 -0.239197 0.186351 0.218200 0.210606 0.210755 0.213756 0.191753 0.209247 0.212407 0.236074 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07686 -18.76693 -13.98553 -9.94675 -9.94602 -9.92863 -9.92770 -9.92378 -9.91115 -9.91105 -9.90060 -9.89938 -9.89830 -9.89801 -9.89791 -9.88776 -9.88725 -7.67870 -5.70205 -5.69737 -5.68707 -0.94193 -0.82773 -0.77267 -0.73038 -0.71339 -0.70626 -0.67857 -0.65471 -0.62311 -0.60942 -0.60541 -0.55989 -0.54933 -0.52758 -0.52107 -0.51773 -0.45855 -0.44634 -0.43580 -0.41982 -0.41783 -0.41578 -0.40630 -0.38925 -0.38367 -0.37356 -0.36344 -0.36112 -0.35534 -0.35382 -0.35215 -0.34850 -0.32607 -0.32471 -0.32230 -0.31789 -0.31505 -0.30493 -0.30048 -0.29700 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74103 1.22739 0.97698 1.00976 1.07075 0.88155 1.79495 1.79794 1.80327 0.21215 0.21108 0.21068 0.64706 0.69442 0.75669 0.57922 0.64283 0.77500 1.13233 0.85942 0.93826 0.92268 0.94859 1.37182 1.10804 0.16897 0.47347 0.37275 1.15936 0.83101 0.83334 0.76088 0.89363 1.14302 1.00547 0.08102 0.33144 0.24625 1.17429 0.81423 0.72348 0.62060 0.85410 0.92349 0.88125 0.06179 0.17320 0.14532 1.17427 0.81423 0.72514 0.61290 0.85158 0.93298 0.88429 0.04992 0.21721 0.13121 1.17435 0.81426 0.73174 0.62111 0.82048 0.93899 0.86188 0.03602 0.25862 0.11888 1.17445 0.81410 0.74394 0.63442 0.78017 0.96026 0.82975 0.03969 0.17477 0.11315 1.17443 0.81380 0.76242 0.39195 0.77185 0.94802 0.81267 0.05932 0.05264 0.18591 1.17436 0.81428 0.73361 0.59616 0.79729 0.94426 0.88044 0.00517 0.22238 0.11724 1.17440 0.81394 0.75618 0.39602 0.89650 0.89715 0.78576 -0.09696 -0.12585 0.17361 1.17440 0.81394 0.75616 0.39543 0.89662 0.89677 0.78609 -0.09821 -0.12628 0.17441 1.17437 0.81418 0.71691 0.79819 0.78046 0.95497 0.89073 0.10250 0.29878 0.17783 1.17439 0.81407 0.75118 0.54846 0.89322 0.93022 0.78947 0.08554 0.16901 0.23268 1.17439 0.81407 0.75121 0.54825 0.89351 0.92984 0.78948 0.09008 0.16933 0.23132 1.17418 0.81433 0.72194 0.73105 0.92514 0.88013 0.92787 0.23056 0.17606 0.23142 1.17419 0.81433 0.72201 0.73074 0.92583 0.88036 0.92655 0.23166 0.17632 0.23008 1.17441 0.81416 0.75448 0.51814 0.91317 0.91149 0.78307 0.15930 -0.02598 0.23395 0.51308 0.30783 0.51176 0.27217 0.51154 0.27984 0.51135 0.27979 0.51588 0.27112 0.51301 0.30242 0.51594 0.29044 0.51588 0.28705 0.50655 0.25217 0.51499 0.27643 0.51057 0.28157 0.50886 0.21486 0.51021 0.23716 0.51627 0.25199 0.51631 0.25201 0.50657 0.23991 0.51050 0.26534 0.50820 0.26806 0.51063 0.26543 0.50652 0.24010 0.50838 0.26922 0.51632 0.26063 0.49471 0.41155 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.032735 -0.296336 -0.285418 -0.371754 -0.393723 -0.376322 -0.264705 0.026997 -0.285181 0.329244 0.330656 -0.708927 -0.388257 -0.391484 -0.812692 -0.812077 -0.236180 0.179083 0.216074 0.208615 0.208863 0.213006 0.184569 0.193618 0.197075 0.241279 0.208580 0.207856 0.276273 0.252632 0.231738 0.231686 0.253519 0.224159 0.223742 0.223946 0.253380 0.222401 0.223057 0.093742 0.00000 3.82033393e-01 -3.76778532e-02 -3.31030985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9710 -0.0958 -0.8414 1.2884 -137.3969 -103.3857 -115.9188 -3.3505 -7.3575 3.0404 -18.4964 15.5148 2.9817 -3.3505 -7.3575 3.0404 590.0812 -2.1844 4.4215 89.1717 44.6196 12.2022 63.5331 -2.5169 0.4458 -22.6493 -18875.4663 -983.9974 -350.1083 -447.6438 -483.7075 30.1038 12.1459 20.8021 14.1601 -2580.0389 -2726.9075 -220.6390 152.6744 -0.8566 18.8961 0 -1074.3009854 4.177E-9 1.069E-5 -13.7516474,11.5348384,2.2168091,-2.4910408,-5.4701056,2.2604652 C01 [X(C14H23N1O1S1)] 0.3820334 -0.0376779 -0.331031 @ -0.000015155 0.000005031 0.000010299 -0.000008893 -0.000041933 -0.000007867 0.000005593 -0.000006165 0.000012548 0.000009838 0.000005107 0.000011188 -0.000010304 0.000006211 -0.000010358 -0.000002298 0.000002218 -0.000009176 0.000020750 0.000025519 0.000007369 0.000016258 0.000047398 -0.000015011 -0.000017659 0.000004788 -0.000013551 -0.000020826 -0.000012244 -0.000003711 -0.000018063 -0.000013953 0.000003576 0.000027012 0.000006873 0.000008519 0.000008279 0.000002906 0.000004683 0.000006510 -0.000007169 -0.000011622 0.000015727 -0.000027739 -0.000021739 0.000014993 0.000021395 0.000002205 0.000000835 -0.000004716 0.000005595 -0.000000317 0.000001059 -0.000003785 -0.000000310 -0.000002720 -0.000001760 0.000000396 -0.000000032 0.000002352 0.000004615 -0.000002756 0.000003931 0.000000703 -0.000001721 0.000003222 0.000002862 0.000001013 0.000003717 -0.000002592 -0.000005861 -0.000000318 -0.000004206 -0.000003397 0.000002786 -0.000000905 -0.000000089 -0.000007684 0.000000189 0.000000700 0.000003441 -0.000000330 -0.000001178 0.000000945 -0.000008908 0.000003985 -0.000003188 -0.000002525 0.000004890 -0.000003617 -0.000001126 -0.000002289 -0.000002209 0.000001314 -0.000000330 -0.000001582 -0.000007405 0.000008920 0.000014357 -0.000002849 -0.000001468 0.000010527 -0.000001609 0.000003215 0.000012493 -0.000005503 -0.000004187 0.000010533 -0.000003732 -0.000014540 0.000000165 -0.000004386 0.000006294 -0.000012554 0.000000319 -0.000000360 0.000000059 0.000003712 -0.000002673 -0.000004777 230.22089999999992 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211617 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27800.inp" -scrdir="/scratch/" chk=000211617-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 000211617 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000064 0.000015 0.068009 0.021004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.654060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.2359813483 224 512 224 69 69 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 0 230.22089999999992 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.349418 0.000000 4.188644 6.268083 0.000000 6.659538 3.824717 2.488955 0.000000 7.923253 2.427582 3.869025 1.545372 0.000000 5.363342 4.991520 1.480318 1.541232 2.564403 0.000000 9.202566 1.482270 5.040656 2.551706 1.530166 3.926294 0.000000 11.618302 1.426509 7.476186 4.989981 3.743228 6.289063 2.446178 0.000000 2.866923 7.489070 1.479169 3.846062 5.061626 2.498980 6.369290 8.769542 0.000000 12.295339 2.452369 8.198461 5.749365 4.587121 7.058009 3.302374 1.422010 9.494292 0.000000 12.341503 2.451515 8.189056 5.743072 4.577338 7.049372 3.301353 1.422179 9.497126 2.491224 0.000000 1.896698 8.723329 2.468229 4.941438 6.317698 3.824682 7.488196 9.927750 1.537876 10.588814 10.644916 0.000000 13.615954 3.734685 9.490243 7.034139 5.929449 8.399260 4.555053 2.432572 10.824371 1.417125 2.846010 11.873077 0.000000 13.656747 3.734136 9.482142 7.028990 5.921943 8.392021 4.554282 2.432780 10.826677 2.846386 1.416929 11.922087 2.445737 0.000000 11.785537 2.889897 7.855286 5.561868 4.486127 6.736763 3.502033 2.557463 9.069940 1.517778 3.878120 10.135182 2.557512 4.364057 0.000000 11.883083 2.886953 7.834116 5.547462 4.464197 6.716941 3.499013 2.556857 9.074896 3.877574 1.517792 10.254121 4.363676 2.557883 5.111555 0.000000 14.246706 4.234784 10.067887 7.591355 6.493725 8.990201 5.066095 2.809210 11.430160 2.461637 2.461414 12.485697 1.412085 1.412266 3.857275 3.857520 0.000000 6.839335 4.138872 2.720687 1.111255 2.183386 2.176601 2.788574 5.151745 4.128546 6.044630 5.660458 5.074274 7.220788 6.908237 6.098321 5.287110 7.597353 0.000000 6.750092 4.151523 2.707157 1.107220 2.194271 2.163725 2.801113 5.169060 4.091849 5.685251 6.057116 4.959801 6.934183 7.236598 5.316930 6.100794 7.619167 1.779118 0.000000 8.074313 2.635573 4.179618 2.191456 1.107230 2.813486 2.157176 3.981053 5.225639 5.043762 4.570725 6.584688 6.341634 5.979165 5.144575 4.137690 6.737668 2.542258 3.111427 0.000000 8.009670 2.633708 4.178645 2.188782 1.107266 2.807573 2.156588 3.985626 5.205588 4.590352 5.037801 6.507329 5.998157 6.340850 4.172897 5.122307 6.747504 3.103307 2.554134 1.777577 0.000000 5.437415 5.129490 2.103966 2.175550 2.818348 1.108251 4.230581 6.467647 2.723619 7.085050 7.391613 4.068709 8.472311 8.725541 6.550557 7.210894 9.203532 3.091076 2.495483 3.179334 2.607673 0.000000 5.590965 5.073337 2.175474 2.182483 2.765236 1.119811 4.198948 6.418437 2.815357 7.346207 7.037099 4.265574 8.682718 8.427504 7.168688 6.499900 9.160612 2.555058 3.089710 2.551484 3.088566 1.786228 0.000000 9.381539 2.128092 5.205751 2.824169 2.190881 4.256764 1.110695 2.708909 6.589483 3.749480 3.097997 7.625394 4.791677 4.310481 4.274211 3.018382 5.023321 2.602906 3.169071 2.523123 3.092702 4.802288 4.439441 0.000000 9.322937 2.128428 5.202643 2.820086 2.190565 4.251070 1.110472 2.718594 6.571251 3.107188 3.762800 7.555373 4.323444 4.807662 3.019849 4.284379 5.039133 3.157206 2.614024 3.092858 2.523318 4.438506 4.771057 1.799446 0.000000 4.471199 6.428344 1.030581 2.674206 4.124426 2.085926 5.124349 7.549505 2.087974 8.357993 8.112453 2.710067 9.582127 9.372539 8.177843 7.652816 10.038511 2.464515 2.965531 4.357573 4.666783 2.975963 2.546645 5.066412 5.335439 0.000000 3.089109 7.511468 2.101571 4.097253 5.126959 2.672203 6.505482 8.834879 1.107994 9.461829 9.684937 2.172605 10.831305 11.023069 8.888831 9.367682 11.542996 4.636507 4.262604 5.343773 5.031333 2.424017 3.046269 6.900867 6.656954 2.977821 0.000000 2.975417 7.760540 2.185820 4.296862 5.365490 2.885304 6.732960 9.075284 1.116996 9.923688 9.693603 2.177828 11.256605 11.057889 9.607950 9.112004 11.771979 4.460102 4.777924 5.297157 5.575371 3.226637 2.753050 6.881886 7.098965 2.517717 1.784730 0.000000 2.490280 8.759565 2.728900 5.006685 6.415639 4.071480 7.484141 9.906752 2.186705 10.434344 10.713784 1.101047 11.695287 11.940613 9.876330 10.471405 12.390341 5.229798 4.780345 6.855965 6.530403 4.178359 4.748492 7.684324 7.389058 3.072127 2.510029 3.099941 0.000000 2.411754 8.930731 2.750421 5.121111 6.568308 4.185889 7.630716 10.071298 2.194536 10.803205 10.668170 1.104384 12.034076 11.915084 10.481639 10.193082 12.544929 5.011452 5.186551 6.788257 6.928891 4.676091 4.550646 7.607399 7.732055 2.559073 3.101108 2.559115 1.789221 0.000000 14.235090 4.619751 10.167391 7.761826 6.708592 9.110094 5.377406 3.427675 11.489571 2.172817 3.942769 12.494634 1.096816 3.439649 2.757263 5.460373 2.178529 8.019180 7.543244 7.212410 6.664976 9.098674 9.473663 5.700281 4.982694 10.310047 11.437482 11.990287 12.237498 12.699293 0.000000 14.304399 4.618947 10.153997 7.753572 6.696816 9.098260 5.376272 3.427922 11.493469 3.943126 2.172771 12.577332 3.439630 1.096798 5.460738 2.758179 2.178719 7.514098 8.032168 6.639564 7.206599 9.514417 9.054927 4.971062 5.716968 9.961907 11.758527 11.657140 12.651503 12.498405 4.345575 0.000000 11.148000 2.527120 7.306251 5.082159 3.891911 6.091084 3.231994 2.713608 8.425958 2.169722 4.109250 9.580377 3.412196 4.857899 1.103017 5.118184 4.589328 5.750688 4.949491 4.490136 3.385545 5.803866 6.458044 4.181223 2.948149 7.720414 8.168291 8.916224 9.378589 9.998431 3.734885 5.932336 0.000000 12.681283 3.899632 8.839155 6.607147 5.533725 7.725514 4.603169 3.429739 10.012285 2.172564 4.628852 11.064578 2.703836 4.869570 1.103787 5.957586 4.094529 7.182059 6.313438 6.172832 5.121277 7.453544 8.169826 5.366182 4.097991 9.206889 9.762575 10.575222 10.758518 11.456511 2.488964 5.944548 1.796026 0.000000 11.280566 3.280858 7.390216 5.199279 4.394662 6.424239 3.412317 3.084012 8.643010 2.182435 4.383122 9.584565 3.114718 4.887399 1.108044 5.556197 4.382545 5.725679 4.756840 5.233254 4.138264 6.258606 7.007148 4.151213 2.617990 7.696465 8.491841 9.279794 9.235652 9.912769 3.225184 5.967097 1.781007 1.780572 0.000000 12.801410 3.906032 8.814608 6.591821 5.516107 7.706552 4.601612 3.434312 10.020408 4.632549 2.172540 11.206752 4.869766 2.698241 5.964109 1.103718 4.091155 6.278501 7.181995 5.092408 6.158013 8.221014 7.405515 4.091689 5.375674 8.591466 10.338139 9.986172 11.471533 11.106453 5.944904 2.478215 6.010166 6.712987 6.487477 0.000000 11.273158 2.538764 7.312775 5.095731 3.893052 6.096614 3.254471 2.719798 8.457703 4.112658 2.169709 9.728738 4.856562 3.406316 5.125488 1.103147 4.584474 4.954115 5.777832 3.374094 4.481418 6.533510 5.766180 2.983564 4.209848 7.216902 8.689811 8.428997 10.005368 9.738042 5.930832 3.725954 4.894189 6.003022 5.626201 1.796259 0.000000 11.366083 3.253677 7.334211 5.150680 4.337141 6.368540 3.380537 3.071136 8.617940 4.374091 2.182918 9.697524 4.887892 3.128351 5.541688 1.108082 4.392659 4.693576 5.696403 4.063883 5.178073 7.001606 6.191007 2.588251 4.139105 7.028682 9.025011 8.663032 9.922380 9.537509 5.967637 3.248285 5.594402 6.473241 5.783638 1.780836 1.780341 0.000000 15.290881 5.330348 11.109035 8.642748 7.578916 10.060892 6.134637 3.904934 12.486914 3.451529 3.451311 13.512259 2.177667 2.177786 4.733816 4.734264 1.095732 8.613374 8.636073 7.823295 7.834146 10.282135 10.240757 6.042487 6.059050 11.052883 12.612323 12.838014 13.395924 13.547308 2.508558 2.508728 5.538730 4.794728 5.222764 4.789532 5.531965 5.237557 0.000000 1.386144 10.250111 4.395629 6.718370 7.861555 5.366081 9.190151 11.550238 3.051935 12.119884 12.400981 2.465872 13.473534 13.722210 11.461109 12.061208 14.217315 7.113814 6.728802 8.081583 7.755335 5.154209 5.677205 9.529201 9.248534 4.955760 2.758099 3.354553 2.693284 3.363375 14.025328 14.447393 10.766857 12.282643 10.972666 13.018298 11.401728 11.648372 15.272698 0.000000 C14H23NOS 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 0 230.22089999999992 AuxInfo=1/0/N:15,16,4,5,17,13,14,6,9,7,12,10,11,8,3,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:40SONCCCCC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s3;s8;s8;s1s9;s10;s11;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3486342 0.0863031 0.0829958 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= 11628 NPrTT= 57041 LenC2= 9266 LenP2D= 28880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 205 205 205 206 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1073.97502740487 -1074.07534552975 -0.100318124878 -1074.28151516857 -0.206169638828 -1074.28626330369 -0.004748135113 -1074.29964416464 -0.013380860956 -1074.30067629634 -0.001032131697 -1074.30071378282 -0.000037486478 -1074.30071880197 -0.000005019156 -1074.30098016632 -0.000261364343 -1074.30098030490 -0.000000138586 -1074.30098043435 -0.000000129447 -1074.30098050811 -0.000000073755 -1074.30098051376 -0.000000005653 -1074.30098051396 -0.000000000202 -1074.30098051402 -0.000000000057 -1074.30098051403 -0.000000000016 -1074.30098051 16 1.069644422709e+03 -4.914833590674e+03 1.572652206103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239568. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.81D+02 8.45D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.75D+01 2.56D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.64D-01 4.95D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.76D-05 5.20D-04. 58 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.62D-09 1.19D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.96D-13 1.14D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.41D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.502 -0.326 172.779 -19.812 4.608 122.243 347.097 1.626 316.794 -48.056 12.014 212.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2392.200S 2017-11-19T11:25:05.000+01:00 -88.07686 -18.76693 -13.98553 -9.94675 -9.94602 -9.92863 -9.92770 -9.92378 -9.91114 -9.91105 -9.90060 -9.89938 -9.89830 -9.89801 -9.89791 -9.88776 -9.88724 -7.67870 -5.70204 -5.69737 -5.68707 -0.94193 -0.82773 -0.77267 -0.73038 -0.71339 -0.70626 -0.67857 -0.65471 -0.62311 -0.60942 -0.60541 -0.55989 -0.54933 -0.52758 -0.52107 -0.51773 -0.45855 -0.44634 -0.43580 -0.41982 -0.41783 -0.41578 -0.40630 -0.38925 -0.38367 -0.37356 -0.36344 -0.36112 -0.35534 -0.35382 -0.35215 -0.34850 -0.32607 -0.32471 -0.32230 -0.31789 -0.31505 -0.30493 -0.30047 -0.29700 -0.28931 -0.28393 -0.27475 -0.21432 -0.20880 -0.20458 -0.20059 -0.17455 -0.02945 -0.02881 0.00377 0.01879 0.05161 0.06660 0.07149 0.08954 0.09501 0.10021 0.10100 0.11014 0.11709 0.12602 0.13161 0.13825 0.13864 0.14150 0.14419 0.14686 0.15496 0.16019 0.16423 0.16978 0.17109 0.17674 0.17790 0.18288 0.18768 0.19173 0.19777 0.20081 0.21199 0.21491 0.22550 0.23143 0.23369 0.24007 0.24586 0.24854 0.25559 0.26410 0.27191 0.27896 0.28034 0.28401 0.29991 0.30311 0.31072 0.31489 0.32107 0.33168 0.34465 0.35170 0.36317 0.37031 0.37438 0.37611 0.37648 0.38390 0.39052 0.40612 0.41710 0.41980 0.42706 0.43879 0.44208 0.44355 0.45010 0.45735 0.46534 0.48201 0.48308 0.49317 0.49480 0.51777 0.52953 0.53297 0.55656 0.56601 0.57176 0.57711 0.60409 0.63066 0.65033 0.67273 0.68077 0.72209 0.73014 0.73521 0.77774 0.79174 0.80263 0.84541 0.86312 0.88486 0.88941 0.89754 0.91186 0.91506 0.91909 0.96431 0.96754 0.97218 0.98207 0.99135 1.00129 1.01647 1.01871 1.02472 1.06412 1.08216 1.08524 1.10121 1.10718 1.11416 1.13519 1.14563 1.14817 1.15533 1.16045 1.17416 1.18787 1.19561 1.20457 1.21231 1.23304 1.25068 1.30646 1.31320 1.44555 1.45301 1.56060 1.77506 5.11818 5.15149 5.15374 7.33347 22.30950 22.48313 22.52753 22.55366 22.57514 22.59413 22.61056 22.62888 22.63649 22.63959 22.66676 22.68568 22.69459 22.79776 31.50748 41.57764 191.55844 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.032738 -0.296340 -0.285442 -0.371760 -0.393740 -0.376294 -0.264681 0.026996 -0.285149 0.329285 0.330636 -0.708928 -0.388279 -0.391481 -0.812703 -0.812066 -0.236179 0.179084 0.216075 0.208614 0.208871 0.212999 0.184565 0.193617 0.197066 0.241279 0.208573 0.207853 0.276273 0.252630 0.231748 0.231679 0.253524 0.224159 0.223745 0.223941 0.253376 0.222396 0.223056 0.093742 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 S O N C C C C C C C C C C C C C C 0.061004 -0.296340 -0.044163 0.023399 0.023745 0.021269 0.126002 0.026996 0.131276 0.329285 0.330636 -0.180025 -0.156531 -0.159803 -0.111274 -0.112352 -0.013124 0.00000 3.81911364e-01 -2.69096384e-02 -3.32219420e-01 2.45502398e+02 -3.26326513e-01 1.72779112e+02 -1.98124138e+01 4.60817641e+00 1.22242921e+02 -0.0007 0.0003 0.0008 2.4283 5.1047 13.1026 17.9124 29.0900 36.3988 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 17.4879 29.0870 36.0530 40.8762 62.4116 66.5176 83.1918 99.4226 109.3316 116.6915 123.7619 138.8268 140.7487 165.7156 186.4192 211.5394 220.9172 267.1879 275.9751 308.6198 331.1886 351.8040 441.8343 461.8579 466.0001 509.6395 526.4563 539.1728 565.8838 666.1162 679.5368 684.9443 743.7670 751.6170 755.0035 778.7873 804.9715 805.5445 843.2934 897.5005 917.9434 926.6699 945.8445 972.1775 980.8662 996.1401 1027.7286 1033.0301 1044.4948 1047.3868 1049.1554 1065.8593 1072.4001 1088.6562 1109.0885 1129.2474 1141.7156 1153.2923 1164.4762 1175.4967 1206.4346 1240.9367 1247.1007 1257.5611 1266.7468 1272.0950 1277.0900 1280.6816 1287.3268 1319.7447 1347.8670 1366.8093 1376.5587 1389.2192 1393.0118 1394.4225 1432.6631 1448.2840 1455.6673 1455.8600 1463.9748 1466.6431 1470.2040 1473.7146 1483.4808 1485.1588 1487.0564 1494.0062 1498.2994 1598.1194 1603.1959 2429.9564 2858.2684 2893.0212 2946.1776 2960.3559 2974.2058 2975.0248 2991.4513 2995.8342 2999.0994 3008.4737 3028.6067 3031.7250 3056.6306 3057.0136 3061.1219 3097.1747 3097.6514 3110.7845 3116.8332 3125.7500 3153.6996 3421.4483 4.8951 5.7977 3.6280 1.9839 1.7920 4.4677 2.7967 1.3286 1.1712 1.9031 2.0373 3.0555 3.0579 2.4891 3.3165 1.2458 3.0100 3.4760 3.3633 3.9850 4.1128 3.8896 3.6249 4.2962 3.4378 3.0726 4.5675 5.5288 3.5198 5.0963 1.3055 2.8908 1.2555 1.0727 4.5429 1.2391 4.9329 1.1563 1.1544 1.3127 2.5586 1.2279 7.6182 1.3469 1.5841 2.7113 4.3129 1.7829 1.5792 1.5219 1.8908 3.0028 2.1748 1.7857 2.7158 1.3758 4.0948 1.2022 4.4560 1.1588 1.4390 1.2376 1.2447 1.5952 1.2790 3.0199 1.1305 1.1006 1.1237 1.2764 1.3857 7.3453 1.5043 1.4654 1.2432 1.2573 2.1586 1.1109 1.1709 2.1205 1.0579 1.0714 1.0763 1.1155 1.1425 1.1892 1.1268 1.0954 1.0874 5.6859 7.4321 1.0383 1.0710 1.0696 1.0555 1.0644 1.0410 1.0407 1.0622 1.1053 1.0824 1.0892 1.0989 1.0599 1.0920 1.0919 1.1042 1.1001 1.0999 1.1059 1.0856 1.0919 1.0991 1.0740 0.0009 0.0029 0.0028 0.0020 0.0041 0.0116 0.0114 0.0077 0.0082 0.0153 0.0184 0.0347 0.0357 0.0403 0.0679 0.0328 0.0866 0.1462 0.1509 0.2236 0.2658 0.2836 0.4169 0.5399 0.4398 0.4702 0.7459 0.9470 0.6641 1.3323 0.3552 0.7991 0.4092 0.3570 1.5257 0.4428 1.8833 0.4421 0.4837 0.6230 1.2702 0.6213 4.0155 0.7500 0.8979 1.5851 2.6839 1.1210 1.0151 0.9837 1.2262 2.0099 1.4736 1.2470 1.9682 1.0337 3.1448 0.9421 3.5601 0.9434 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