Gaussian 09 GINC-KIMIK2033 CBGUSER 000239622 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.43199999999985 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:31SSSSSCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18514.inp" -scrdir="/scratch/" chk=000239622.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 000239622 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 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 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 6 7 3 6 7 12 13 14 15 8 9 10 11 12 16 17 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 1.8487 1.8487 2.0601 1.8276 1.8276 1.8162 1.8162 1.8162 1.8162 1.5187 1.5219 1.5187 1.5219 1.5217 1.116 1.1146 1.5222 1.1147 1.1166 1.5217 1.116 1.1146 1.5222 1.1147 1.1166 1.1074 1.1081 1.1087 1.1065 1.1074 1.1081 1.1087 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 12 14 1 1 1 2 2 8 1 1 1 3 3 10 6 6 6 12 12 16 6 6 6 13 13 18 7 7 7 14 14 20 7 7 7 15 15 22 4 4 4 8 8 24 4 4 4 9 9 26 5 5 5 10 10 28 5 5 5 11 11 30 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 6 7 13 15 2 8 9 8 9 9 3 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 105.0958 98.0731 98.0714 101.1538 101.1536 108.0127 107.3956 106.2837 111.7614 107.5078 115.5222 108.0085 107.3998 106.2809 111.7633 107.5084 115.5219 113.0445 109.5805 110.7482 109.4669 109.12 104.5297 113.1652 110.7192 109.4397 109.3369 109.2153 104.6053 113.0444 109.58 110.7491 109.4671 109.1198 104.5293 113.1649 110.7195 109.4398 109.3367 109.2153 104.6056 109.8196 110.2749 106.8721 111.9947 111.1389 106.576 109.8581 106.7844 110.251 110.9913 112.3726 106.3892 109.8192 110.2748 106.8723 111.9945 111.139 106.5763 109.8583 106.7845 110.2508 110.9913 112.3725 106.3893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 6 3 3 3 2 2 2 13 13 13 12 12 12 15 15 15 14 14 14 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 3 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 8 9 3 10 11 7 1 8 9 1 10 11 8 24 25 9 26 27 10 28 29 11 30 31 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 -16.5453 104.1457 -131.6671 -16.5765 104.1168 -131.6956 -45.9171 38.2404 -79.6837 152.5545 38.2594 -79.6682 152.5686 55.5324 -68.3533 176.1887 -55.3003 -175.7484 69.0746 55.5325 -68.3525 176.189 -55.3003 -175.7486 69.0744 177.1628 54.7712 -60.0317 -64.5443 173.064 58.2611 58.7911 -63.6005 -178.4034 -177.5649 59.2797 -55.5165 66.971 -56.1844 -170.9805 -58.578 178.2666 63.4705 177.1634 54.7719 -60.0307 -64.5452 173.0634 58.2607 58.7924 -63.5991 -178.4017 -177.5687 59.2762 -55.5204 66.9731 -56.1819 -170.9785 -58.5787 178.2663 63.4697 -59.0592 63.8174 -177.1012 63.3958 -173.7275 -54.6462 177.2348 -59.8886 59.1928 58.5931 176.4606 -64.5433 -177.4913 -59.6237 59.3723 -63.5808 54.2868 173.2828 -59.0601 63.8159 -177.1023 63.3944 -173.7296 -54.6478 177.2329 -59.8911 59.1907 58.5932 176.4609 -64.543 -177.4913 -59.6235 59.3726 -63.5806 54.2872 173.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10153 NPrTT= 46718 LenC2= 8910 LenP2D= 26593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.62D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00683 0.00685 0.00705 0.00707 0.00868 0.00893 0.02497 0.02502 0.02976 0.03275 0.03471 0.04422 0.04438 0.04508 0.04521 0.04821 0.04938 0.05013 0.05018 0.05432 0.05564 0.05987 0.06041 0.06049 0.06128 0.07624 0.08052 0.08178 0.08234 0.08479 0.08516 0.08566 0.08567 0.08656 0.08670 0.10121 0.10455 0.10460 0.11198 0.11222 0.11507 0.11570 0.11570 0.12479 0.13117 0.13399 0.13854 0.14616 0.16292 0.16678 0.17048 0.17974 0.19179 0.21954 0.22179 0.22185 0.23139 0.23449 0.24302 0.24305 0.24624 0.25151 0.28934 0.28937 0.29564 0.29892 0.29939 0.30181 0.30840 0.31454 0.31907 0.31921 0.31974 0.32044 0.32111 0.32114 0.32117 0.32146 0.32735 0.32764 0.32800 0.32831 0.32877 0.32883 0.32971 0.33008 RFO step: Lambda=-1.52479030D-06. 1 2 0.00064279 0.00000049 0.00000276 0.00000273 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.64935 3.64935 4.27192 3.62754 3.62754 3.57756 3.57147 3.57756 3.57147 2.91490 2.92636 2.91490 2.92637 2.91015 2.09195 2.09280 2.91411 2.09149 2.09187 2.91015 2.09195 2.09280 2.91411 2.09149 2.09187 2.08557 2.08338 2.08325 2.08844 2.08557 2.08338 2.08325 2.08844 1.80462 1.62741 1.62741 1.67290 1.67290 1.88506 1.89646 1.86379 1.94403 1.87440 1.99566 1.88506 1.89645 1.86379 1.94403 1.87441 1.99566 1.98713 1.88183 1.89215 1.91157 1.91414 1.87344 1.98305 1.89981 1.88362 1.91886 1.89972 1.87553 1.98713 1.88183 1.89216 1.91157 1.91414 1.87344 1.98306 1.89981 1.88362 1.91886 1.89972 1.87553 1.96141 1.88687 1.83796 1.94052 1.93055 1.90280 1.95737 1.84003 1.89017 1.92743 1.94953 1.89503 1.96141 1.88687 1.83796 1.94051 1.93055 1.90279 1.95737 1.84003 1.89017 1.92743 1.94954 1.89503 -0.36459 1.74655 -2.37591 -0.36461 1.74653 -2.37593 -0.94566 0.80364 -1.27759 2.80797 0.80365 -1.27758 2.80798 0.96943 -1.17873 3.07243 -0.97436 -3.07263 1.18490 0.96943 -1.17873 3.07243 -0.97436 -3.07262 1.18490 3.07276 0.94808 -1.07495 -1.13598 3.02252 0.99949 0.99290 -1.13178 3.12837 -3.09674 1.04202 -0.98844 1.16798 -0.97644 -3.00690 -0.99857 3.14019 1.10974 3.07275 0.94807 -1.07496 -1.13600 3.02251 0.99948 0.99289 -1.13179 3.12836 -3.09673 1.04203 -0.98843 1.16799 -0.97644 -3.00689 -0.99856 3.14020 1.10974 -1.05627 1.06149 -3.10496 1.05186 -3.11356 -0.99683 3.10359 -1.06184 1.05490 1.06689 3.11357 -1.05878 -3.08238 -1.03570 1.07514 -1.03235 1.01433 3.12518 -1.05626 1.06150 -3.10495 1.05187 -3.11356 -0.99682 3.10359 -1.06183 1.05490 1.06688 3.11356 -1.05878 -3.08238 -1.03570 1.07514 -1.03235 1.01433 3.12517 -0.00013 -0.00013 0.00040 -0.00027 -0.00027 0.00000 -0.00006 0.00000 -0.00006 0.00006 0.00022 0.00006 0.00022 -0.00007 0.00000 0.00000 -0.00008 0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00008 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00007 -0.00002 -0.00002 0.00005 0.00005 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00010 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00010 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00005 0.00005 -0.00008 -0.00012 -0.00001 -0.00008 -0.00012 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00026 -0.00026 0.00190 -0.00008 -0.00008 0.00028 0.00019 0.00028 0.00019 -0.00010 -0.00019 -0.00010 -0.00019 -0.00012 0.00002 0.00003 -0.00009 0.00004 0.00005 -0.00012 0.00002 0.00003 -0.00009 0.00004 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00035 0.00007 0.00007 -0.00016 -0.00016 0.00025 -0.00001 -0.00031 -0.00005 -0.00002 0.00015 0.00025 -0.00002 -0.00031 -0.00005 -0.00002 0.00015 0.00000 0.00008 0.00001 -0.00008 0.00006 -0.00007 -0.00011 0.00009 0.00005 0.00011 -0.00005 -0.00011 0.00000 0.00008 0.00001 -0.00008 0.00006 -0.00007 -0.00011 0.00009 0.00005 0.00011 -0.00005 -0.00011 -0.00025 -0.00030 -0.00006 0.00023 0.00028 0.00009 -0.00029 0.00001 -0.00033 0.00027 0.00022 0.00010 -0.00025 -0.00030 -0.00006 0.00023 0.00028 0.00009 -0.00029 0.00001 -0.00033 0.00027 0.00022 0.00010 0.00010 0.00018 0.00016 0.00010 0.00018 0.00016 0.00075 -0.00063 -0.00074 -0.00088 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0.00031 -0.00008 -0.00043 -0.00050 -0.00005 0.00001 0.00010 0.00033 -0.00014 -0.00027 -0.00006 0.00020 -0.00006 0.00018 -0.00002 -0.00024 -0.00006 0.00001 0.00010 0.00033 -0.00014 -0.00027 -0.00006 0.00020 -0.00006 0.00018 -0.00002 -0.00024 0.00016 0.00056 -0.00013 0.00020 0.00060 -0.00008 0.00160 -0.00128 -0.00187 -0.00093 -0.00130 -0.00190 -0.00096 0.00000 -0.00039 -0.00013 0.00031 0.00000 0.00021 0.00000 -0.00039 -0.00014 0.00031 0.00000 0.00021 -0.00014 -0.00021 0.00012 0.00079 0.00072 0.00105 0.00014 0.00006 0.00040 0.00025 -0.00011 0.00021 -0.00057 -0.00093 -0.00061 0.00005 -0.00030 0.00002 -0.00014 -0.00022 0.00011 0.00080 0.00072 0.00105 0.00014 0.00006 0.00040 0.00025 -0.00011 0.00021 -0.00057 -0.00093 -0.00061 0.00005 -0.00030 0.00001 -0.00045 -0.00024 -0.00045 -0.00024 -0.00002 -0.00023 -0.00066 -0.00045 -0.00066 -0.00007 0.00026 0.00006 0.00045 0.00078 0.00058 -0.00045 -0.00013 -0.00033 -0.00045 -0.00024 -0.00045 -0.00023 -0.00002 -0.00023 -0.00066 -0.00044 -0.00065 -0.00007 0.00026 0.00006 0.00045 0.00078 0.00058 -0.00045 -0.00013 -0.00033 3.64821 3.64821 4.27483 3.62595 3.62595 3.57768 3.57136 3.57767 3.57136 2.91497 2.92698 2.91498 2.92698 2.90977 2.09198 2.09284 2.91378 2.09151 2.09192 2.90978 2.09198 2.09284 2.91378 2.09151 2.09192 2.08562 2.08340 2.08329 2.08852 2.08562 2.08340 2.08329 2.08852 1.80493 1.62749 1.62749 1.67295 1.67295 1.88579 1.89661 1.86382 1.94394 1.87433 1.99501 1.88579 1.89661 1.86381 1.94394 1.87433 1.99501 1.98736 1.88195 1.89214 1.91145 1.91423 1.87311 1.98350 1.90002 1.88394 1.91878 1.89929 1.87502 1.98736 1.88195 1.89214 1.91145 1.91423 1.87311 1.98351 1.90002 1.88393 1.91878 1.89929 1.87502 1.96136 1.88688 1.83806 1.94085 1.93041 1.90253 1.95731 1.84023 1.89011 1.92761 1.94952 1.89479 1.96136 1.88688 1.83806 1.94084 1.93041 1.90253 1.95731 1.84023 1.89011 1.92761 1.94952 1.89479 -0.36444 1.74711 -2.37603 -0.36441 1.74713 -2.37601 -0.94406 0.80236 -1.27946 2.80705 0.80235 -1.27948 2.80703 0.96943 -1.17912 3.07229 -0.97405 -3.07263 1.18510 0.96943 -1.17913 3.07229 -0.97405 -3.07262 1.18511 3.07263 0.94787 -1.07483 -1.13519 3.02324 1.00054 0.99304 -1.13172 3.12877 -3.09650 1.04191 -0.98823 1.16741 -0.97737 -3.00751 -0.99852 3.13989 1.10975 3.07261 0.94785 -1.07485 -1.13520 3.02323 1.00053 0.99303 -1.13173 3.12876 -3.09649 1.04192 -0.98822 1.16741 -0.97737 -3.00750 -0.99851 3.13989 1.10975 -1.05672 1.06125 -3.10541 1.05163 -3.11359 -0.99706 3.10293 -1.06228 1.05424 1.06682 3.11383 -1.05872 -3.08193 -1.03492 1.07573 -1.03280 1.01421 3.12485 -1.05671 1.06126 -3.10540 1.05163 -3.11358 -0.99705 3.10294 -1.06227 1.05425 1.06682 3.11382 -1.05872 -3.08193 -1.03492 1.07572 -1.03280 1.01420 3.12484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000056 0.002965 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.145797e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 6 7 3 6 7 12 13 14 15 8 9 10 11 12 16 17 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 1.9312 1.9312 2.2606 1.9196 1.9196 1.8932 1.8899 1.8932 1.8899 1.5425 1.5486 1.5425 1.5486 1.54 1.107 1.1075 1.5421 1.1068 1.107 1.54 1.107 1.1075 1.5421 1.1068 1.107 1.1036 1.1025 1.1024 1.1052 1.1036 1.1025 1.1024 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 2 12 14 1 1 1 2 2 8 1 1 1 3 3 10 6 6 6 12 12 16 6 6 6 13 13 18 7 7 7 14 14 20 7 7 7 15 15 22 4 4 4 8 8 24 4 4 4 9 9 26 5 5 5 10 10 28 5 5 5 11 11 30 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 6 7 13 15 2 8 9 8 9 9 3 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 103.397 93.2438 93.2435 95.8499 95.85 108.0059 108.6589 106.7874 111.3849 107.3953 114.3429 108.006 108.6587 106.7873 111.3847 107.3956 114.343 113.854 107.8211 108.4125 109.5248 109.6723 107.3402 113.6206 108.8513 107.9237 109.9426 108.8461 107.4597 113.854 107.8211 108.4125 109.5248 109.6723 107.3402 113.6208 108.8512 107.9234 109.9426 108.8461 107.4597 112.3805 108.1096 105.3076 111.1834 110.6122 109.0222 112.1491 105.426 108.2986 110.4338 111.7001 108.5774 112.3807 108.1096 105.3076 111.1833 110.6121 109.0221 112.149 105.426 108.2988 110.4338 111.7001 108.5774 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 6 6 6 6 3 3 3 2 2 2 13 13 13 12 12 12 15 15 15 14 14 14 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 3 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 8 9 3 10 11 7 1 8 9 1 10 11 8 24 25 9 26 27 10 28 29 11 30 31 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 -20.8897 100.0701 -136.1296 -20.8906 100.0689 -136.1307 -54.1824 46.0454 -73.2008 160.8851 46.0459 -73.2 160.8856 55.5444 -67.5365 176.0371 -55.8267 -176.0485 67.8895 55.5444 -67.5365 176.0372 -55.8266 -176.0483 67.8897 176.0564 54.321 -61.59 -65.0869 173.1777 57.2667 56.8889 -64.8465 179.2425 -177.4303 59.7034 -56.6333 66.9203 -55.9459 -172.2827 -57.2138 179.9199 63.5832 176.0557 54.3203 -61.5907 -65.0878 173.1768 57.2658 56.8884 -64.847 179.242 -177.4298 59.7038 -56.6328 66.9207 -55.9457 -172.2823 -57.2135 179.9201 63.5835 -60.5196 60.8191 -177.9008 60.2673 -178.394 -57.1139 177.8226 -60.8388 60.4413 61.1281 178.3944 -60.6634 -176.6073 -59.341 61.6013 -59.1492 58.1171 179.0594 -60.5193 60.8195 -177.9007 60.2676 -178.3936 -57.1137 177.8228 -60.8384 60.4415 61.1279 178.3941 -60.6637 -176.6074 -59.3412 61.601 -59.1493 58.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.43199999999985 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0.12197 0.20880 0.22913 1.17425 0.81420 0.71181 0.79004 0.87841 0.86297 0.93793 0.14595 0.14953 0.27514 0.50405 0.25042 0.50532 0.24902 0.50523 0.24260 0.50404 0.24660 0.50405 0.25042 0.50532 0.24902 0.50522 0.24259 0.50404 0.24660 0.50597 0.21932 0.50712 0.22480 0.50693 0.22185 0.50848 0.22005 0.50597 0.21932 0.50712 0.22480 0.50693 0.22185 0.50848 0.22005 0.0002 -0.0001 0.4289 0.4289 -147.6577 -117.8963 -131.6126 -3.7901 0.0011 0.0011 -15.2688 14.4925 0.7763 -3.7901 0.0011 0.0011 0.0127 -0.0435 28.3347 -0.0021 -0.0492 12.5561 -0.0003 -0.0175 11.1048 -10.9232 -7463.5754 -801.2105 -753.1250 -132.3910 0.1818 -2.5818 0.0090 0.1281 0.0039 -1040.8879 -1219.3787 -269.7243 0.0188 0.0293 -10.5440 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 0 280.43199999999985 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:31SSSSSCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115458 0.000000 3.115459 2.260604 0.000000 5.017297 4.274183 5.873813 0.000000 5.017291 5.873807 4.274194 9.598574 0.000000 1.931151 1.919613 3.047350 3.308317 6.313180 0.000000 1.931151 3.047343 1.919613 6.313182 3.308318 3.030980 0.000000 2.831022 2.867677 3.477795 2.859328 7.111952 1.542501 3.856669 0.000000 2.802651 2.803639 4.459030 2.854377 7.361424 1.548566 4.210496 2.597414 0.000000 2.831018 3.477772 2.867673 7.111926 2.859331 3.856652 1.542500 5.027429 4.656455 0.000000 2.802649 4.459030 2.803646 7.361445 2.854375 4.210505 1.548567 4.656489 5.459356 2.597417 0.000000 4.268344 3.356675 4.420033 1.893162 8.401169 2.583049 5.186350 1.539984 3.108607 6.233822 6.082971 0.000000 4.249109 3.291213 5.282896 1.889938 8.627193 2.586448 5.473603 3.110223 1.542080 5.910848 6.765276 2.808074 0.000000 4.268342 4.420021 3.356680 8.401153 1.893161 5.186343 2.583048 6.233835 6.082944 1.539985 3.108605 7.366737 7.224646 0.000000 4.249110 5.282903 3.291229 8.627219 1.889938 5.473617 2.586453 5.910891 6.765276 3.110228 1.542080 7.224683 7.991695 2.808074 0.000000 2.907699 3.835286 4.290340 3.043430 7.508563 2.156381 4.289142 1.107014 2.861070 5.502320 4.871557 2.176363 3.506030 6.799215 6.255551 0.000000 2.987160 2.997943 2.870814 3.838801 6.585130 2.164466 3.516024 1.107464 3.530370 4.864639 4.087673 2.178598 4.110182 5.887112 5.205129 1.784026 0.000000 2.938103 2.907674 4.613233 3.835442 7.028741 2.174984 4.139024 3.532388 1.106767 4.207494 5.498238 4.115008 2.183392 5.622531 6.719588 3.841292 4.329310 0.000000 2.893674 3.788886 5.148370 3.017361 7.769051 2.162993 4.633095 2.853625 1.106971 5.171276 5.679806 3.486254 2.169385 6.672596 7.105702 2.671594 3.839792 1.784797 0.000000 2.907688 4.290310 3.835283 7.508527 3.043437 4.289114 2.156381 5.502311 4.871508 1.107014 2.861077 6.799194 6.255495 2.176365 3.506039 5.789127 5.446898 4.331121 5.192827 0.000000 2.987164 2.870780 2.997931 6.585090 3.838803 3.516002 2.164466 4.864627 4.087635 1.107464 3.530372 5.887084 5.205076 2.178599 4.110185 5.446894 4.877829 3.499251 4.758418 1.784026 0.000000 2.938105 4.613239 2.907679 7.028780 3.835440 4.139042 2.174985 4.207539 5.498252 3.532389 1.106767 5.622571 6.719605 4.115006 2.183391 4.331184 3.499295 5.753347 5.638643 3.841298 4.329311 0.000000 2.893664 5.148361 3.788889 7.769061 3.017360 4.633092 2.162992 5.171297 5.679793 2.853627 1.106971 6.672612 7.105690 3.486252 2.169386 5.192863 4.758442 5.638616 5.730389 2.671601 3.839795 1.784797 0.000000 4.655924 2.934457 4.129287 2.470014 8.300821 2.863627 5.226449 2.194964 3.472794 6.158116 6.235708 1.103636 3.004537 7.142096 7.208965 3.102336 2.538536 4.310862 4.121875 6.863840 5.719532 5.864990 6.948934 0.000000 5.014639 4.339110 5.072695 2.429310 9.059126 3.532241 5.908325 2.186868 4.108375 7.089481 6.604633 1.102476 3.782034 8.175276 7.719052 2.503082 2.526820 5.154784 4.313253 7.651563 6.842204 5.984150 7.207163 1.796278 0.000000 4.986180 4.253301 6.293767 2.428077 9.402822 3.535522 6.322076 4.111877 2.186399 6.611850 7.625675 3.783565 1.102408 7.959373 8.884106 4.337761 5.152807 2.522695 2.498112 6.835909 5.850267 7.633554 7.862872 4.024449 4.663053 0.000000 4.643335 2.864941 5.039716 2.470788 8.531506 2.872432 5.513892 3.477825 2.204462 5.837760 6.902203 3.010736 1.105154 7.000329 7.975690 4.142107 4.304988 2.557569 3.103434 6.334270 5.024844 6.920259 7.366894 2.787036 4.029336 1.792472 0.000000 4.655926 4.129282 2.934464 8.300813 2.470015 5.226450 2.863628 6.158136 6.235691 2.194964 3.472793 7.142104 7.208938 1.103636 3.004539 6.863868 5.719568 5.864961 6.948927 3.102336 2.538532 4.310860 4.121874 6.772932 7.921314 8.018645 6.846329 0.000000 5.014634 5.072677 4.339112 9.059097 2.429309 5.908310 3.532240 7.089486 6.604595 2.186868 4.108373 8.175266 7.719002 1.102476 3.782035 7.651575 6.842226 5.984098 7.207136 2.503082 2.526821 5.154782 4.313252 7.921297 9.046099 8.351327 7.456789 1.796278 0.000000 4.986177 6.293776 4.253319 9.402856 2.428076 6.322091 3.535525 6.611898 7.625677 4.111881 2.186399 7.959418 8.884110 3.783565 1.102408 6.835971 5.850323 7.633537 7.862886 4.337769 5.152811 2.522696 2.498112 8.018680 8.351387 9.775999 8.934307 4.024451 4.663053 0.000000 4.643343 5.039734 2.864965 8.531544 2.470790 5.513916 2.872440 5.837813 6.902215 3.477834 2.204463 7.000376 7.975702 3.010741 1.105154 6.334334 5.024908 6.920256 7.366917 4.142118 4.304994 2.557567 3.103434 6.846368 7.456849 8.934315 7.837309 2.787043 4.029341 1.792472 0.000000 1.0118969 0.1770755 0.1770457 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 46718 LenC2= 8842 LenP2D= 26213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.81D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2379.70773001728 -2379.75997753339 -0.052247516111 -2379.97905299343 -0.219075460041 -2379.99142810647 -0.012375113031 -2380.00135698773 -0.009928881266 -2380.00152169797 -0.000164710233 -2380.00154991832 -0.000028220358 -2380.00155046117 -0.000000542845 -2380.00183407014 -0.000283608968 -2380.00183498978 -0.000000919641 -2380.00183498069 0.000000009089 -2380.00183501593 -0.000000035244 -2380.00183501816 -0.000000002225 -2380.00183501830 -0.000000000143 -2380.00183501836 -0.000000000060 -2380.00183501832 0.000000000039 -2380.00183502 16 2.373722767388e+03 -9.159549050125e+03 2.643432307568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96455227e-05 -3.11088316e-05 1.68729133e-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 16 16 16 16 16 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 0.000004250 -0.000008208 0.040340364 -0.042638912 0.048607342 -0.031479062 0.042642579 -0.048604981 -0.031488321 -0.048183464 -0.006080310 0.007425235 0.048181516 0.006091626 0.007421312 -0.001784459 -0.007950787 0.010633043 0.001780643 0.007948648 0.010632965 0.000698481 -0.023884645 0.004489415 -0.002814482 0.020869965 0.014902549 -0.000704790 0.023885150 0.004493481 0.002819259 -0.020872618 0.014897512 0.007420639 -0.013762670 -0.012224424 0.003453882 0.017370111 -0.004799127 -0.007426790 0.013759618 -0.012222578 -0.003448755 -0.017368713 -0.004801331 -0.000447301 0.004350555 -0.004121981 0.001175323 0.006232177 -0.000232722 0.001646004 -0.005994860 -0.002490457 -0.000176787 -0.002692634 -0.006231289 0.000447814 -0.004350572 -0.004123184 -0.001174255 -0.006232837 -0.000234671 -0.001647729 0.005995527 -0.002489517 0.000175447 0.002693719 -0.006230384 0.001642803 0.001277223 0.001876099 0.000299310 0.003752644 0.002072531 0.001568218 -0.004181225 -0.000031773 0.002129935 -0.000680438 0.000048688 -0.001641771 -0.001277624 0.001876580 -0.000297310 -0.003751527 0.002072202 -0.001568963 0.004180539 -0.000030814 -0.002130335 0.000679802 0.000049661 0.048607342 0.015229213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2380.03978088379 -2380.03983171452 -0.000050830731 -2380.03982471490 0.000006999624 -2380.03983941025 -0.000014695354 -2380.03983950211 -0.000000091861 -2380.03983952031 -0.000000018194 -2380.03983952072 -0.000000000409 -2380.03983952082 -0.000000000100 -2380.03983952078 0.000000000033 -2380.03983952 9 2.372394114479e+03 -9.048246534414e+03 2.588751151349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.239890 0.248535 0.249414 0.245208 0.271462 0.259224 0.262573 0.263302 0.271462 0.259224 0.262573 0.263302 0.00000 1.06626891e-05 -1.97336789e-05 1.83287832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.4659 0.4659 -147.1757 -118.6452 -131.5665 -4.6179 0.0005 0.0013 -14.7132 13.8173 0.8959 -4.6179 0.0005 0.0013 0.0058 -0.0637 24.5572 0.0013 -0.0296 15.6840 -0.0013 -0.0222 8.5495 -12.6415 -7950.6864 -823.5871 -800.5746 -130.1691 0.2024 10.3383 0.0052 0.1613 0.0031 -1125.5197 -1304.6841 -278.7723 0.0222 0.0414 -6.7855 0 -2380.0398395 9.326E-9 1.35E-4 -10.9389341,10.2728251,0.666109,-3.433314,0.000336,0.0009389 C01 [X(C10H16S5)] 0.0000107 -0.0000197 0.1832878 @ -0.000000143 -0.000000393 -0.000153059 -0.000508590 0.000105824 0.000216321 0.000508308 -0.000106100 0.000216231 0.000049442 0.000057188 -0.000009456 -0.000049530 -0.000057174 -0.000009476 0.000589145 0.000029574 -0.000197570 -0.000588634 -0.000029696 -0.000197741 -0.000198397 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AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:31SSSSSCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239622 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16S5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.43199999999985 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:31SSSSSCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19023.inp" -scrdir="/scratch/" chk=000239622-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 000239622 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 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 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| 0.000589 0.000135 0.005016 0.001947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.829319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.0613477519 222 484 222 78 78 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 31 31 31 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 0 280.43199999999985 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:31SSSSSCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115458 0.000000 3.115459 2.260604 0.000000 5.017297 4.274184 5.873814 0.000000 5.017291 5.873807 4.274194 9.598575 0.000000 1.931151 1.919613 3.047351 3.308318 6.313180 0.000000 1.931151 3.047343 1.919613 6.313182 3.308318 3.030980 0.000000 2.831022 2.867677 3.477796 2.859328 7.111952 1.542501 3.856669 0.000000 2.802651 2.803639 4.459031 2.854377 7.361424 1.548566 4.210496 2.597414 0.000000 2.831018 3.477772 2.867674 7.111926 2.859331 3.856652 1.542500 5.027429 4.656455 0.000000 2.802649 4.459030 2.803646 7.361446 2.854376 4.210506 1.548568 4.656489 5.459356 2.597417 0.000000 4.268344 3.356675 4.420034 1.893163 8.401169 2.583049 5.186350 1.539984 3.108607 6.233822 6.082971 0.000000 4.249109 3.291212 5.282896 1.889938 8.627192 2.586448 5.473603 3.110222 1.542079 5.910847 6.765276 2.808073 0.000000 4.268342 4.420021 3.356680 8.401153 1.893161 5.186343 2.583048 6.233836 6.082944 1.539985 3.108605 7.366737 7.224646 0.000000 4.249110 5.282903 3.291229 8.627220 1.889938 5.473617 2.586453 5.910891 6.765277 3.110229 1.542080 7.224683 7.991695 2.808075 0.000000 2.907698 3.835286 4.290340 3.043431 7.508563 2.156381 4.289142 1.107013 2.861070 5.502319 4.871557 2.176364 3.506030 6.799215 6.255551 0.000000 2.987160 2.997943 2.870814 3.838801 6.585130 2.164466 3.516024 1.107464 3.530370 4.864639 4.087673 2.178598 4.110181 5.887112 5.205129 1.784026 0.000000 2.938104 2.907674 4.613234 3.835442 7.028741 2.174984 4.139024 3.532388 1.106767 4.207494 5.498238 4.115008 2.183391 5.622531 6.719588 3.841292 4.329310 0.000000 2.893674 3.788887 5.148370 3.017361 7.769051 2.162993 4.633095 2.853624 1.106972 5.171277 5.679806 3.486254 2.169385 6.672597 7.105702 2.671593 3.839791 1.784798 0.000000 2.907688 4.290310 3.835283 7.508527 3.043437 4.289115 2.156380 5.502311 4.871509 1.107014 2.861077 6.799194 6.255495 2.176365 3.506039 5.789127 5.446898 4.331121 5.192828 0.000000 2.987164 2.870781 2.997931 6.585090 3.838803 3.516002 2.164466 4.864628 4.087635 1.107464 3.530373 5.887084 5.205076 2.178599 4.110186 5.446894 4.877829 3.499251 4.758419 1.784027 0.000000 2.938104 4.613239 2.907679 7.028781 3.835440 4.139042 2.174985 4.207540 5.498252 3.532389 1.106766 5.622572 6.719605 4.115006 2.183391 4.331184 3.499295 5.753347 5.638643 3.841297 4.329311 0.000000 2.893664 5.148361 3.788889 7.769061 3.017361 4.633092 2.162992 5.171298 5.679794 2.853627 1.106971 6.672612 7.105690 3.486253 2.169386 5.192863 4.758442 5.638616 5.730389 2.671600 3.839795 1.784796 0.000000 4.655923 2.934456 4.129286 2.470015 8.300821 2.863627 5.226449 2.194964 3.472794 6.158115 6.235708 1.103636 3.004536 7.142096 7.208965 3.102336 2.538535 4.310862 4.121874 6.863840 5.719531 5.864990 6.948933 0.000000 5.014639 4.339110 5.072695 2.429311 9.059127 3.532241 5.908325 2.186868 4.108375 7.089481 6.604634 1.102477 3.782034 8.175276 7.719052 2.503083 2.526820 5.154784 4.313253 7.651564 6.842204 5.984150 7.207163 1.796279 0.000000 4.986180 4.253301 6.293768 2.428077 9.402822 3.535522 6.322076 4.111877 2.186398 6.611850 7.625675 3.783565 1.102409 7.959373 8.884106 4.337761 5.152807 2.522695 2.498112 6.835909 5.850267 7.633554 7.862872 4.024449 4.663054 0.000000 4.643335 2.864941 5.039717 2.470788 8.531507 2.872432 5.513892 3.477825 2.204462 5.837760 6.902203 3.010736 1.105154 7.000329 7.975690 4.142107 4.304987 2.557569 3.103434 6.334270 5.024844 6.920260 7.366894 2.787036 4.029336 1.792473 0.000000 4.655925 4.129281 2.934463 8.300813 2.470015 5.226449 2.863628 6.158136 6.235690 2.194964 3.472793 7.142103 7.208937 1.103637 3.004539 6.863867 5.719567 5.864961 6.948927 3.102336 2.538532 4.310860 4.121873 6.772931 7.921313 8.018645 6.846329 0.000000 5.014635 5.072677 4.339113 9.059097 2.429309 5.908310 3.532240 7.089487 6.604595 2.186868 4.108374 8.175267 7.719002 1.102476 3.782035 7.651575 6.842226 5.984098 7.207136 2.503081 2.526821 5.154782 4.313252 7.921297 9.046100 8.351327 7.456789 1.796279 0.000000 4.986177 6.293775 4.253319 9.402857 2.428077 6.322091 3.535526 6.611899 7.625677 4.111882 2.186399 7.959418 8.884110 3.783566 1.102408 6.835971 5.850323 7.633537 7.862886 4.337769 5.152811 2.522696 2.498112 8.018679 8.351387 9.775999 8.934307 4.024451 4.663053 0.000000 4.643343 5.039734 2.864964 8.531544 2.470791 5.513916 2.872440 5.837813 6.902216 3.477834 2.204463 7.000376 7.975702 3.010742 1.105155 6.334334 5.024908 6.920256 7.366917 4.142118 4.304994 2.557568 3.103434 6.846368 7.456849 8.934315 7.837309 2.787043 4.029341 1.792472 0.000000 C10H16S5 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 0 280.43199999999985 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:31SSSSSCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0118968 0.1770755 0.1770457 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= 10153 NPrTT= 46718 LenC2= 8842 LenP2D= 26213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.81D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2379.74541921999 -2379.85145789531 -0.106038675316 -2380.01657277058 -0.165114875267 -2380.02016997259 -0.003597202014 -2380.03970469671 -0.019534724119 -2380.03999933999 -0.000294643286 -2380.04005191187 -0.000052571875 -2380.04005249419 -0.000000582325 -2380.03983856381 0.000213930384 -2380.03983942372 -0.000000859906 -2380.03983929169 0.000000132024 -2380.03983948431 -0.000000192615 -2380.03983948601 -0.000000001703 -2380.03983948639 -0.000000000379 -2380.03983948642 -0.000000000032 -2380.03983948645 -0.000000000033 -2380.03983949 16 2.372394109688e+03 -9.048246371456e+03 2.588751074530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921866. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.17D-14 1.04D-09 XBig12= 4.14D+02 8.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.17D-14 1.04D-09 XBig12= 1.17D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 1.17D-14 1.04D-09 XBig12= 1.14D+00 1.64D-01. 93 vectors produced by pass 3 Test12= 1.17D-14 1.04D-09 XBig12= 6.36D-04 2.34D-03. 63 vectors produced by pass 4 Test12= 1.17D-14 1.04D-09 XBig12= 6.86D-08 3.00D-05. 7 vectors produced by pass 5 Test12= 1.17D-14 1.04D-09 XBig12= 1.20D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.04D-09 XBig12= 1.95D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.141 7.195 162.492 -0.006 -0.002 147.538 433.209 41.056 328.266 -0.009 -0.003 322.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2051.100S Sun Feb 4 14:45:04 2018 -88.11744 -88.11744 -88.09135 -88.07547 -88.07547 -9.98954 -9.98953 -9.93453 -9.93453 -9.92840 -9.92840 -9.92611 -9.92610 -9.91661 -9.91661 -7.71662 -7.71661 -7.69200 -7.67639 -7.67639 -5.74107 -5.74105 -5.73596 -5.73595 -5.72460 -5.72460 -5.71560 -5.71102 -5.70074 -5.69954 -5.69954 -5.69545 -5.69545 -5.68512 -5.68512 -0.80627 -0.78243 -0.73711 -0.70400 -0.70078 -0.70071 -0.68658 -0.63255 -0.61438 -0.57775 -0.57593 -0.55909 -0.54145 -0.49435 -0.47800 -0.44081 -0.42777 -0.42343 -0.42163 -0.41173 -0.40018 -0.38024 -0.37917 -0.37889 -0.37511 -0.36610 -0.36542 -0.34024 -0.33186 -0.32912 -0.32272 -0.31957 -0.30049 -0.29353 -0.29180 -0.27726 -0.26885 -0.26746 -0.24627 -0.20631 -0.20558 -0.19121 -0.19005 -0.11567 -0.03856 -0.02626 -0.01269 0.00549 0.00559 0.01068 0.02461 0.02533 0.09381 0.09498 0.10076 0.10925 0.11592 0.12167 0.12781 0.13044 0.13308 0.13924 0.14464 0.14601 0.16326 0.16397 0.16827 0.16943 0.18071 0.18728 0.18749 0.19202 0.19560 0.20022 0.20682 0.21379 0.25524 0.26691 0.27643 0.28195 0.28235 0.29007 0.29042 0.29570 0.30311 0.30456 0.31535 0.32164 0.32328 0.34768 0.35842 0.36911 0.37372 0.37901 0.39685 0.41758 0.42754 0.44893 0.46077 0.47675 0.47753 0.48927 0.49463 0.49659 0.49951 0.52089 0.52211 0.54068 0.56286 0.57956 0.58537 0.60304 0.61221 0.63213 0.64243 0.64251 0.66506 0.67887 0.70115 0.71998 0.72946 0.77558 0.80589 0.81541 0.84006 0.86519 0.90265 0.90705 0.93302 0.94727 0.95785 0.98754 1.00047 1.00940 1.02462 1.04176 1.08725 1.09080 1.11117 1.11472 1.12153 1.13305 1.13443 1.14931 1.17190 1.19185 1.19522 1.19997 1.24707 1.28907 1.37626 1.40906 5.09632 5.12626 5.13392 5.14214 5.14383 5.15635 5.15770 5.16269 5.16528 5.19138 5.19659 5.22215 5.22642 5.25250 5.30191 7.38071 7.39239 7.40123 7.40807 7.52067 22.44440 22.45039 22.55572 22.55988 22.58112 22.58896 22.61970 22.63414 22.65644 22.67429 191.60895 191.62801 191.63972 191.64171 191.77256 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 S S S S S 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 0.324204 0.076397 0.076399 0.190496 0.190496 -0.524000 -0.524001 -0.249216 -0.312868 -0.249215 -0.312869 -0.684952 -0.697568 -0.684952 -0.697568 0.239889 0.248534 0.249415 0.245209 0.239890 0.248535 0.249415 0.245209 0.271463 0.259224 0.262573 0.263302 0.271462 0.259224 0.262573 0.263301 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 S S S S S C C C C C C C C C C 0.324204 0.076397 0.076399 0.190496 0.190496 -0.524000 -0.524001 0.239208 0.181756 0.239209 0.181754 -0.154265 -0.171694 -0.154266 -0.171693 0.00000 -1.12334704e-05 -2.00183568e-05 -1.83287562e-01 2.60140835e+02 7.19505574e+00 1.62492318e+02 -6.46417112e-03 -1.51453412e-03 1.47537914e+02 -8.8099 0.0026 0.0030 0.0031 4.5829 9.5949 26.5544 59.8875 95.1374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5040 59.8871 95.1178 106.5532 142.0205 171.4511 172.2506 218.7074 229.0718 233.5781 237.5139 260.8523 311.4631 332.4488 347.0881 359.7098 373.8518 377.3015 409.2274 421.2100 429.5809 457.3925 460.2131 500.9112 524.0108 610.6427 611.5802 639.6123 639.7135 695.6357 742.0538 783.1344 784.0796 831.6866 837.7136 928.0084 928.3693 943.1079 949.3015 984.1789 987.8729 1021.1890 1026.2228 1037.0643 1041.9301 1128.0735 1129.5601 1131.4018 1131.5259 1187.0939 1194.1663 1224.3814 1226.9723 1237.4578 1240.5173 1272.5318 1273.6526 1303.1191 1306.2591 1317.9668 1319.1169 1331.9154 1335.6431 1429.9382 1429.9742 1431.6306 1431.7378 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