Gaussian 09 GINC-KIMIK2020 CBGUSER 000144553 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.3019999999999 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13511.inp" -scrdir="/scratch/" chk=000144553.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144553 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 3 6 7 6 8 10 11 7 9 12 13 7 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.8151 1.8151 1.9902 1.7933 1.7932 1.4926 1.5471 1.5431 1.5535 1.4926 1.547 1.5429 1.5534 1.3985 1.0971 1.097 1.0972 1.0971 1.0963 1.0969 1.094 1.0968 1.0962 1.0968 1.0969 1.0962 1.094 1.0961 1.0969 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 2 6 6 6 8 8 10 7 7 7 9 9 12 2 2 4 3 3 5 1 1 1 4 4 14 1 1 1 5 5 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 9 6 7 8 10 11 10 11 11 9 12 13 12 13 13 4 7 7 5 6 6 4 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 98.7908 80.5029 80.5052 113.4214 109.1594 110.2191 111.5605 105.2104 107.0252 113.4186 109.1551 110.2218 111.5661 105.2145 107.0199 125.6047 99.4941 134.4643 125.6072 99.4978 134.4589 116.824 108.6568 104.8409 110.8473 109.0971 105.8808 116.8233 104.8328 108.6516 109.1028 110.8558 105.8796 111.0775 111.325 112.5194 107.3497 107.7277 106.5721 111.3285 112.3017 111.1637 107.7492 107.5764 106.461 111.3256 111.0788 112.53 107.3453 106.5724 107.7183 112.3067 111.3271 111.1658 107.749 106.4532 107.5782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 6 3 3 2 2 8 8 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 10 10 10 9 9 12 12 13 13 7 7 7 12 12 12 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 9 9 9 12 12 12 2 2 4 4 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 9 9 9 3 6 6 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 4 14 15 5 16 17 7 4 7 5 6 2 7 2 7 2 7 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 6 3 6 3 6 1 16 17 1 16 17 1 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 79.5189 -46.7545 -159.5999 -79.5303 159.5878 46.7498 0.0045 -173.3393 -0.0058 173.3331 -0.0058 -151.1368 38.0952 83.8007 -86.9673 -33.4756 155.7565 -68.1519 57.0278 173.2405 55.6097 -179.2106 -62.9979 171.311 -63.5092 52.7034 178.5719 -61.8549 57.7039 52.4332 172.0063 -68.4348 -62.1508 57.4224 176.9812 -57.5558 63.3666 -177.4757 65.0673 -174.0104 -54.8526 -176.1471 -55.2248 63.933 151.1233 -38.1004 -83.8122 86.9641 33.4567 -155.767 68.1672 -173.2319 -57.0124 -55.591 63.0098 179.2294 -171.2913 -52.6904 63.5291 61.8654 -178.5657 -57.7015 -171.9986 -52.4297 68.4345 -57.4099 62.1591 -176.9768 -63.3593 57.5653 177.4881 174.0169 -65.0585 54.8643 55.2254 176.15 -63.9273 0.0064 -172.4008 172.4066 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 35298 LenC2= 7025 LenP2D= 22399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00234 0.00257 0.00572 0.00591 0.01100 0.01149 0.01299 0.01319 0.03685 0.04427 0.04698 0.05107 0.05200 0.05341 0.05347 0.05427 0.05473 0.05515 0.05528 0.05542 0.05548 0.05552 0.05614 0.06493 0.07336 0.07379 0.09129 0.10902 0.11833 0.11935 0.12307 0.12950 0.14357 0.15362 0.15371 0.15464 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16043 0.16197 0.16234 0.16808 0.17904 0.21585 0.22334 0.24697 0.24902 0.26363 0.26415 0.26716 0.27338 0.27362 0.28255 0.28326 0.29994 0.32456 0.33941 0.33979 0.34001 0.34006 0.34015 0.34028 0.34032 0.34038 0.34041 0.34085 0.34101 0.34111 0.34119 0.34351 0.34461 0.34955 0.35520 0.45395 RFO step: Lambda=-3.33870502D-07. 1 2 3 0.00153173 0.00000109 0.00000000 0.00000081 0.00000026 0.00000026 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 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 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 3.56021 3.56020 4.38668 3.54803 3.54803 2.87896 2.93334 2.94390 2.94600 2.87895 2.93333 2.94389 2.94601 2.59376 2.08813 2.08750 2.08750 2.08813 2.09148 2.08695 2.08469 2.08681 2.09325 2.08910 2.08694 2.09148 2.08470 2.09325 2.08681 2.08910 1.72582 1.31536 1.31537 1.96013 1.90663 1.90554 1.93341 1.85487 1.90182 1.96013 1.90660 1.90557 1.93339 1.85489 1.90183 2.05992 1.82624 2.39177 2.05990 1.82622 2.39175 2.03733 1.87400 1.81912 1.93059 1.90323 1.89242 2.03729 1.81912 1.87402 1.90323 1.93060 1.89243 1.92549 1.92676 1.93091 1.89271 1.89173 1.89528 1.94810 1.93852 1.92056 1.88597 1.89928 1.86912 1.92676 1.92548 1.93092 1.89271 1.89528 1.89173 1.93851 1.94811 1.92056 1.88598 1.86911 1.89927 1.39169 -0.78635 -2.79172 -1.39172 2.79171 0.78632 -0.00029 -3.04964 0.00039 3.05002 0.00039 -2.65971 0.61207 1.47114 -1.54027 -0.60703 2.66475 -1.13421 1.01491 3.09454 1.00305 -3.13102 -1.05138 3.06642 -1.06765 1.01199 -3.06408 -0.97240 1.12598 1.05099 -3.14052 -1.04214 -0.98360 1.10807 -3.07673 -1.05930 1.04667 3.11333 1.05860 -3.11862 -1.05196 -3.14046 -1.03449 1.03217 2.66019 -0.61216 -1.47072 1.54012 0.60746 -2.66489 1.13429 -3.09449 -1.01483 -1.00290 1.05150 3.13116 -3.06628 -1.01188 1.06778 0.97239 3.06407 -1.12599 3.14046 -1.05105 1.04208 -1.10811 0.98357 3.07670 -1.04662 1.05936 -3.11327 3.11864 -1.05857 1.05199 1.03452 3.14050 -1.03213 -0.00048 -3.02284 3.02239 0.00004 -0.00004 -0.00004 -0.00009 0.00003 0.00004 0.00005 0.00008 0.00004 0.00005 0.00005 0.00008 0.00005 0.00004 0.00004 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00007 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00005 0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00039 -0.00001 -0.00001 0.00022 0.00000 0.00009 0.00012 0.00022 0.00000 0.00008 0.00013 0.00001 0.00014 0.00007 0.00007 0.00014 0.00009 0.00010 0.00009 0.00008 0.00007 0.00010 0.00010 0.00009 0.00009 0.00008 0.00008 0.00010 -0.00007 -0.00006 -0.00005 0.00004 0.00009 0.00002 -0.00032 0.00002 0.00014 0.00004 0.00009 0.00003 -0.00032 0.00003 0.00014 -0.00009 0.00006 0.00004 -0.00009 0.00005 0.00004 0.00004 0.00009 0.00009 -0.00010 -0.00017 0.00007 0.00003 0.00009 0.00010 -0.00017 -0.00010 0.00007 0.00002 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0.00003 -0.00001 -0.00001 0.00003 -0.00005 -0.00009 0.00003 -0.00004 -0.00001 -0.00008 -0.00009 -0.00005 0.00003 -0.00002 -0.00004 -0.00008 -0.00016 0.00011 0.00009 0.00019 -0.00013 -0.00011 -0.00049 0.00021 0.00035 0.00019 -0.00003 -0.00019 -0.00041 0.00014 0.00033 -0.00006 -0.00012 0.00006 -0.00002 -0.00008 0.00011 -0.00005 0.00013 0.00021 0.00004 -0.00031 -0.00001 0.00007 0.00021 0.00008 -0.00033 0.00001 -0.00003 -0.00038 0.00022 -0.00018 0.00014 0.00005 0.00015 -0.00015 -0.00015 -0.00001 0.00018 0.00005 0.00010 0.00023 -0.00036 -0.00018 0.00013 0.00015 0.00004 -0.00013 -0.00016 -0.00003 0.00015 0.00012 0.00007 0.00049 0.00036 0.00022 -0.00041 -0.00019 -0.00028 0.00080 -0.00007 -0.00109 -0.00099 -0.00109 -0.00264 -0.00117 -0.00205 -0.00058 -0.00234 -0.00087 0.00050 0.00068 0.00051 0.00012 0.00030 0.00012 0.00040 0.00058 0.00040 0.00088 0.00096 0.00118 0.00106 0.00114 0.00136 0.00088 0.00096 0.00118 -0.00140 -0.00138 -0.00136 -0.00111 -0.00109 -0.00107 -0.00139 -0.00137 -0.00135 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-0.00023 0.00001 0.00013 0.00020 0.00016 0.00069 0.00059 0.00029 -0.00062 -0.00026 -0.00051 0.00075 -0.00009 -0.00102 -0.00091 -0.00102 -0.00309 -0.00173 -0.00219 -0.00084 -0.00271 -0.00136 0.00077 0.00103 0.00076 0.00031 0.00056 0.00030 0.00060 0.00086 0.00059 0.00017 0.00039 0.00063 0.00045 0.00067 0.00090 0.00034 0.00056 0.00079 -0.00058 -0.00071 -0.00064 -0.00022 -0.00035 -0.00028 -0.00078 -0.00091 -0.00084 0.00183 0.00197 0.00109 0.00123 0.00159 0.00173 -0.00099 -0.00092 -0.00124 -0.00070 -0.00062 -0.00095 -0.00096 -0.00089 -0.00121 -0.00034 -0.00011 -0.00057 -0.00051 -0.00028 -0.00073 -0.00045 -0.00022 -0.00067 0.00057 0.00041 0.00047 0.00028 0.00013 0.00019 0.00081 0.00065 0.00072 0.00126 0.00114 0.00002 -0.00010 3.55976 3.55977 4.38657 3.54800 3.54800 2.87920 2.93363 2.94412 2.94621 2.87921 2.93365 2.94414 2.94620 2.59397 2.08831 2.08756 2.08756 2.08831 2.09152 2.08695 2.08481 2.08685 2.09331 2.08913 2.08695 2.09153 2.08481 2.09331 2.08685 2.08913 1.72559 1.31541 1.31540 1.96036 1.90660 1.90545 1.93261 1.85510 1.90231 1.96036 1.90665 1.90540 1.93265 1.85506 1.90229 2.05976 1.82617 2.39187 2.05979 1.82620 2.39190 2.03732 1.87423 1.81942 1.93053 1.90274 1.89248 2.03739 1.81942 1.87420 1.90273 1.93051 1.89246 1.92513 1.92698 1.93049 1.89296 1.89177 1.89557 1.94788 1.93825 1.92059 1.88613 1.89943 1.86929 1.92698 1.92514 1.93049 1.89295 1.89556 1.89177 1.93826 1.94788 1.92057 1.88611 1.86931 1.89944 1.39239 -0.78576 -2.79143 -1.39234 2.79145 0.78581 0.00046 -3.04972 -0.00063 3.04911 -0.00063 -2.66279 0.61034 1.46895 -1.54111 -0.60974 2.66339 -1.13344 1.01594 3.09531 1.00336 -3.13046 -1.05108 3.06702 -1.06679 1.01258 -3.06391 -0.97201 1.12660 1.05144 -3.13985 -1.04123 -0.98327 1.10863 -3.07594 -1.05988 1.04596 3.11269 1.05838 -3.11896 -1.05224 -3.14124 -1.03540 1.03133 2.66202 -0.61019 -1.46963 1.54135 0.60905 -2.66316 1.13330 -3.09541 -1.01607 -1.00360 1.05088 3.13021 -3.06724 -1.01276 1.06657 0.97205 3.06395 -1.12656 3.13996 -1.05133 1.04135 -1.10855 0.98335 3.07602 -1.04605 1.05977 -3.11280 3.11892 -1.05844 1.05218 1.03533 3.14115 -1.03141 0.00078 -3.02169 3.02242 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000027 0.008853 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.224300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 5 5 6 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 3 6 7 6 8 10 11 7 9 12 13 7 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.884 1.884 2.3213 1.8775 1.8775 1.5235 1.5523 1.5578 1.559 1.5235 1.5522 1.5578 1.559 1.3726 1.105 1.1047 1.1047 1.105 1.1068 1.1044 1.1032 1.1043 1.1077 1.1055 1.1044 1.1068 1.1032 1.1077 1.1043 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 2 6 6 6 8 8 10 7 7 7 9 9 12 2 2 4 3 3 5 1 1 1 4 4 14 1 1 1 5 5 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 9 6 7 8 10 11 10 11 11 9 12 13 12 13 13 4 7 7 5 6 6 4 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 98.8819 75.3645 75.365 112.3073 109.242 109.1792 110.7764 106.276 108.9661 112.3074 109.24 109.181 110.7748 106.2775 108.9666 118.0244 104.6356 137.0383 118.0236 104.6349 137.0372 116.7305 107.3724 104.2281 110.6146 109.0469 108.4278 116.728 104.228 107.3735 109.0472 110.6152 108.4283 110.3224 110.3952 110.6332 108.4441 108.3882 108.5913 111.6181 111.0688 110.0397 108.0578 108.8208 107.0927 110.395 110.322 110.6335 108.4443 108.5913 108.3883 111.0685 111.6183 110.04 108.0585 107.0921 108.8204 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 8 8 8 6 3 3 2 2 8 8 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 10 10 10 9 9 12 12 13 13 7 7 7 12 12 12 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 9 9 9 12 12 12 2 2 4 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 3 6 6 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 4 14 15 5 16 17 7 4 7 5 6 2 7 2 7 2 7 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 6 3 6 3 6 1 16 17 1 16 17 1 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 79.738 -45.0544 -159.9538 -79.7397 159.9533 45.0529 -0.0164 -174.7313 0.0224 174.753 0.0224 -152.3899 35.069 84.2901 -88.251 -34.7803 152.6787 -64.9854 58.15 177.3044 57.4705 -179.3941 -60.2398 175.693 -61.1716 57.9827 -175.5588 -55.7146 64.5137 60.2174 -179.9384 -59.71 -56.3564 63.4878 -176.2838 -60.6932 59.9697 178.3807 60.6534 -178.6837 -60.2728 -179.9348 -59.2719 59.139 152.4174 -35.0743 -84.266 88.2423 34.8047 -152.687 64.9902 -177.301 -58.1455 -57.462 60.2468 179.4023 -175.685 -57.9762 61.1793 55.7139 175.558 -64.5145 179.9353 -60.2206 59.7068 -63.4898 56.3543 176.2817 -59.9667 60.697 -178.377 178.6848 -60.6515 60.2745 59.2738 179.9375 -59.1365 -0.0277 -173.1959 173.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.3019999999999 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198235 0.000000 5.198176 1.990200 0.000000 2.867485 2.925828 3.937631 0.000000 2.867405 3.937631 2.925783 3.489400 0.000000 3.406867 1.793322 2.449312 1.492581 2.666006 0.000000 3.406887 2.449318 1.793236 2.666057 1.492581 1.398500 0.000000 1.815082 4.207083 4.815002 1.547121 3.465661 2.541093 3.211205 0.000000 1.815096 4.814895 4.206843 3.465592 1.547023 3.211021 2.540971 2.756100 0.000000 3.265135 3.612726 4.603231 1.543071 4.080255 2.473994 3.440781 2.555240 4.218809 0.000000 4.167141 3.186182 4.729576 1.553473 4.882018 2.498761 3.850851 2.463332 4.794427 2.489591 0.000000 3.264900 4.602998 3.612654 4.080045 1.542936 3.440532 2.473818 4.218623 2.555131 4.088600 5.594288 0.000000 4.167039 4.729627 3.186100 4.882047 1.553401 3.850840 2.498743 4.794579 2.463264 5.594446 6.138900 2.489340 0.000000 2.402553 4.309488 4.824091 2.192117 3.612176 2.793523 3.332784 1.097120 2.777338 3.510894 2.725239 4.688584 4.682830 0.000000 2.349058 5.015390 5.836322 2.169717 4.508650 3.466559 4.275242 1.097043 3.679854 2.810600 2.606027 5.118681 5.854266 1.750962 0.000000 2.349034 5.836374 5.015328 4.508696 2.169792 4.275217 3.466609 3.679851 1.097162 5.119004 5.854211 2.810763 2.606007 3.693146 4.476500 0.000000 2.402453 4.823937 4.309203 3.611933 2.192092 3.332492 2.793376 2.777206 1.097059 4.688585 4.682428 3.510775 2.725465 2.361900 3.693049 1.750995 0.000000 3.478166 4.592351 5.674827 2.190799 4.927971 3.436421 4.429293 2.757053 4.795007 1.096271 2.748751 4.902287 6.468007 3.775909 2.569136 5.621322 5.238901 0.000000 4.315544 3.325647 4.557335 2.194377 4.673052 2.754371 3.795901 3.511258 5.076772 1.096894 2.713060 4.598657 6.107912 4.355411 3.770706 6.004763 5.521808 1.766964 0.000000 2.961346 3.993485 4.531877 2.207046 3.594092 2.738349 3.274696 2.902883 3.844792 1.094017 3.473804 3.259512 5.120761 3.896123 3.301573 4.607026 4.541529 1.768917 1.756301 0.000000 4.514872 3.271058 4.724566 2.203576 5.023275 2.749991 3.966050 2.747421 4.862357 3.465417 1.096820 5.990364 6.087226 2.551197 2.991821 5.923880 4.505613 3.777862 3.719277 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74101 1.22740 0.97724 1.00803 1.06758 0.84985 1.78888 1.80118 1.80731 0.21222 0.21067 0.20954 0.58063 0.73326 0.81324 0.25358 0.69186 0.78897 0.74110 1.22726 0.97853 1.00665 1.08875 0.93876 1.79046 1.79460 1.81197 0.21047 0.21086 0.20862 0.61623 0.65833 0.87569 0.41422 0.39639 0.94274 0.74110 1.22726 0.97853 1.00665 1.08874 0.93879 1.79046 1.79460 1.81197 0.21047 0.21086 0.20862 0.61625 0.65833 0.87569 0.41425 0.39631 0.94272 1.17435 0.81389 0.72716 0.50294 0.86112 0.85190 0.87406 0.04249 -0.06781 -0.05345 1.17435 0.81389 0.72717 0.50280 0.86115 0.85193 0.87411 0.04243 -0.06787 -0.05352 1.17439 0.81379 0.73272 0.66184 0.90115 0.80685 0.86926 -0.12873 -0.04272 0.33476 1.17439 0.81379 0.73272 0.66187 0.90116 0.80690 0.86925 -0.12864 -0.04279 0.33479 1.17429 0.81407 0.71373 0.82799 0.88120 0.87524 0.91416 0.18131 0.18415 0.24350 1.17429 0.81407 0.71373 0.82802 0.88117 0.87525 0.91418 0.18134 0.18418 0.24349 1.17424 0.81421 0.72605 0.70043 0.93028 0.92687 0.85841 0.23097 0.20856 0.13339 1.17424 0.81422 0.72568 0.71467 0.87155 0.92228 0.92024 0.16371 0.21489 0.22010 1.17424 0.81421 0.72605 0.70041 0.93030 0.92689 0.85844 0.23102 0.20855 0.13337 1.17424 0.81422 0.72568 0.71466 0.87156 0.92231 0.92024 0.16369 0.21490 0.22013 0.51219 0.22176 0.51306 0.21920 0.51302 0.21927 0.51221 0.22169 0.51493 0.26717 0.51348 0.26447 0.51401 0.24473 0.51314 0.25203 0.51382 0.26112 0.51382 0.26361 0.51348 0.26447 0.51495 0.26711 0.51400 0.24473 0.51385 0.26106 0.51312 0.25208 0.51381 0.26360 -0.0002 0.8717 0.5478 1.0295 -92.6007 -111.9821 -102.6897 0.0003 0.0007 1.9208 9.8235 -9.5580 -0.2655 0.0003 0.0007 1.9208 0.0012 28.9024 2.6750 0.0017 30.0281 0.3642 0.0017 18.9503 -1.5752 0.0004 -1861.9126 -2030.5904 -469.5295 0.0033 0.0093 -0.0007 1.6530 0.0053 9.0649 -626.5648 -402.6667 -422.9520 8.8803 -0.0014 -0.0021 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 0 216.3019999999999 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.291101 0.000000 5.291057 2.321332 0.000000 2.930812 2.921307 4.110479 0.000000 2.930765 4.110515 2.921290 3.602330 0.000000 3.417644 1.877537 2.590612 1.523480 2.695433 0.000000 3.417637 2.590625 1.877535 2.695446 1.523477 1.372558 0.000000 1.883980 4.242233 4.964134 1.552256 3.566739 2.554554 3.233403 0.000000 1.883977 4.964041 4.242340 3.566763 1.552249 3.233402 2.554547 2.862654 0.000000 3.321573 3.598050 4.786188 1.557845 4.229657 2.512407 3.493424 2.559675 4.340531 0.000000 4.258965 3.069150 4.864375 1.558956 4.952847 2.512339 3.838295 2.489231 4.874286 2.536901 0.000000 3.321382 4.786429 3.597709 4.229516 1.557838 3.493310 2.512368 4.340347 2.559640 4.292369 5.724431 0.000000 4.258949 4.864332 3.069363 4.952908 1.558959 3.838343 2.512367 4.874351 2.489251 5.724582 6.135097 2.536905 0.000000 2.452254 4.361492 4.958361 2.199614 3.669662 2.804644 3.339685 1.104992 2.842085 3.524680 2.733580 4.764821 4.708265 0.000000 2.406796 5.037691 6.001544 2.179203 4.610797 3.496042 4.302694 1.104656 3.786920 2.789252 2.682131 5.239487 5.942498 1.792479 0.000000 2.406793 6.001482 5.037770 4.610829 2.179202 4.302696 3.496038 3.786919 1.104657 5.239700 5.942440 2.789276 2.682104 3.767049 4.583332 0.000000 2.452268 4.958047 4.361781 3.669654 2.199616 3.339658 2.804612 2.842090 1.104992 4.764944 4.708134 3.524657 2.733681 2.395138 3.767062 1.792486 0.000000 3.656645 4.517306 5.862523 2.202141 5.149996 3.478137 4.511693 2.810944 5.012439 1.106765 2.748169 5.200837 6.668092 3.821749 2.585543 5.853261 5.386656 0.000000 4.331489 3.212787 4.636212 2.201275 4.710522 2.727625 3.748092 3.521236 5.116794 1.104364 2.807511 4.678101 6.117127 4.372029 3.799072 6.041509 5.535889 1.793865 0.000000 2.874865 4.108177 4.780289 2.203421 3.759190 2.802278 3.374518 2.810115 3.907525 1.103172 3.506535 3.502797 5.300392 3.827528 3.149772 4.660931 4.562670 1.792269 1.792606 0.000000 4.567928 3.234849 4.877944 2.217726 5.059641 2.785838 3.954867 2.745692 4.896296 3.515790 1.104294 6.083062 6.036806 2.525103 3.044074 5.964890 4.486295 3.777385 3.821877 4.379930 0.000000 5.119429 2.643514 4.780051 2.213349 5.432470 2.773142 4.131378 3.477193 5.625819 2.784139 1.107700 6.089214 6.568502 3.765153 3.706682 6.712298 5.526379 3.080332 2.600026 3.817354 1.790198 0.000000 4.489516 4.127747 5.926593 2.198551 5.735773 3.475915 4.772367 2.719269 5.449509 2.766408 1.105505 6.410453 7.001477 3.081599 2.439814 6.454541 5.306273 2.514991 3.157014 3.767304 1.797023 1.780165 0.000000 4.331296 4.636521 3.212283 4.710343 2.201267 3.747946 2.727569 5.116598 3.521206 4.678015 6.116951 1.104364 2.807530 5.535772 6.041276 3.799096 4.372017 5.672842 4.814266 3.950873 6.499690 6.297057 6.890103 0.000000 3.656454 5.862732 4.517014 5.149878 2.202130 4.511598 3.478103 5.012277 2.810923 5.200857 6.667955 1.106765 2.748151 5.386557 5.853064 2.585581 3.821764 6.016230 5.672940 4.324784 6.986319 7.112928 7.293598 1.793867 0.000000 2.874608 4.780614 4.107782 3.758986 2.203419 3.374374 2.802244 3.907244 2.810054 3.502761 5.300200 1.103173 3.506540 4.562445 4.660610 3.149786 3.827447 4.324723 3.950962 2.574912 5.828027 5.671394 5.852571 1.792606 1.792269 0.000000 5.119388 4.780063 2.643616 5.432492 2.213349 4.131393 2.773150 5.625850 3.477206 6.089309 6.568479 2.784158 1.107701 5.526487 6.712318 3.706671 3.765232 7.113012 6.297182 5.671511 6.514011 6.832503 7.510049 2.600063 3.080330 3.817378 0.000000 4.567970 4.877786 3.235353 5.059791 2.217731 3.954997 2.785908 4.896456 2.745707 6.083281 6.036882 3.515794 1.104295 4.486521 5.965053 3.044001 2.525211 6.986525 6.499918 5.828283 5.741395 6.514101 6.925386 3.821903 3.777360 4.379934 1.790207 0.000000 4.489489 5.926572 4.127891 5.735825 2.198558 4.772403 3.475936 5.449570 2.719315 6.410596 7.001475 2.766399 1.105504 5.306411 6.454591 2.439818 3.081759 7.293729 6.890271 5.852757 6.925315 7.510069 7.790997 3.157016 2.514957 3.767293 1.780159 1.797019 0.000000 0.6370744 0.5906675 0.3561620 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 35298 LenC2= 6997 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.10D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1583.58717807259 -1583.27945740130 0.307720671290 -1583.84269978634 -0.563242385037 -1583.91729158615 -0.074591799806 -1583.97805613730 -0.060764551148 -1583.97944236734 -0.001386230048 -1583.97955719041 -0.000114823063 -1583.97957339285 -0.000016202442 -1583.97957423093 -0.000000838078 -1583.97958513874 -0.000010907817 -1583.97958571944 -0.000000580698 -1583.97958529671 0.000000422736 -1583.97958587085 -0.000000574148 -1583.97958588028 -0.000000009421 -1583.97958588175 -0.000000001470 -1583.97958588175 -0.000000000003 -1583.97958588175 0.000000000003 -1583.97958588 17 1.579764672950e+03 -6.188978157513e+03 1.801940247025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31203914e-05 3.42944088e-01 2.15539728e-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 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 0.000005492 0.024572821 -0.015048466 0.127450893 -0.023428940 -0.000326195 -0.127457040 -0.023443046 -0.000312510 0.017666036 0.000388691 0.000520039 -0.017642689 0.000354260 0.000535772 -0.025282913 0.019222203 0.003617283 0.025296383 0.019242990 0.003634334 0.012124692 -0.006647731 0.004192074 -0.012173443 -0.006540119 0.004171057 -0.000238407 0.002085200 -0.007551255 -0.000183779 -0.002630881 0.004870689 0.000253779 0.002099578 -0.007629872 0.000174001 -0.002612181 0.004960401 -0.002389936 -0.003594205 0.005062443 0.005234379 0.001762466 -0.002703488 -0.005183245 0.001707916 -0.002699639 0.002390150 -0.003610013 0.005097479 0.004579915 0.005396229 0.000272336 0.001930332 -0.005899420 0.000231473 -0.005818771 0.003411982 -0.000720586 -0.001125729 -0.001461384 0.005464134 0.000143957 -0.006161329 -0.003625549 0.002451516 0.005261683 -0.001793742 -0.001927899 -0.005906535 0.000226915 -0.004608642 0.005424267 0.000271701 0.005813913 0.003396918 -0.000704257 -0.000153356 -0.006209475 -0.003650611 0.001111566 -0.001448278 0.005423685 -0.002441154 0.005266335 -0.001785645 0.127457040 0.021000137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1584.02314313409 -1584.02317524856 -0.000032114470 -1584.02317500972 0.000000238833 -1584.02317549595 -0.000000486229 -1584.02317551581 -0.000000019862 -1584.02317552177 -0.000000005960 -1584.02317552193 -0.000000000154 -1584.02317552198 -0.000000000050 -1584.02317552197 0.000000000005 -1584.02317552 9 1.578564335354e+03 -6.132744250760e+03 1.774638634511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74105 1.22734 0.97798 1.00784 1.07042 0.86733 1.78809 1.80056 1.80657 0.21262 0.21107 0.21001 0.56605 0.72033 0.79892 0.29856 0.71886 0.80495 0.74117 1.22716 0.98012 1.00637 1.09870 0.93019 1.78637 1.79257 1.81246 0.21398 0.21201 0.20939 0.51810 0.61918 0.87152 0.51960 0.42588 0.98558 0.74117 1.22716 0.98012 1.00637 1.09870 0.93018 1.78637 1.79257 1.81246 0.21398 0.21201 0.20939 0.51810 0.61918 0.87152 0.51960 0.42588 0.98557 1.17440 0.81389 0.72659 0.51526 0.84828 0.84313 0.87144 0.05750 -0.05983 -0.03195 1.17440 0.81389 0.72659 0.51525 0.84829 0.84313 0.87144 0.05750 -0.05979 -0.03194 1.17449 0.81378 0.73050 0.68226 0.90291 0.78131 0.84497 -0.14402 0.00738 0.30106 1.17449 0.81378 0.73050 0.68222 0.90290 0.78132 0.84497 -0.14410 0.00736 0.30103 1.17438 0.81409 0.71382 0.82789 0.85761 0.86715 0.90320 0.18373 0.17550 0.23195 1.17438 0.81409 0.71382 0.82788 0.85761 0.86716 0.90320 0.18374 0.17551 0.23195 1.17427 0.81424 0.72512 0.70501 0.92368 0.92465 0.85060 0.21929 0.21058 0.12973 1.17427 0.81424 0.72536 0.71998 0.87291 0.91157 0.91433 0.16837 0.20479 0.21170 1.17427 0.81424 0.72511 0.70501 0.92369 0.92464 0.85060 0.21929 0.21056 0.12973 1.17427 0.81424 0.72537 0.71996 0.87289 0.91158 0.91434 0.16834 0.20477 0.21172 0.50910 0.23371 0.50971 0.23506 0.50971 0.23506 0.50910 0.23371 0.51062 0.28050 0.50974 0.26566 0.50831 0.25425 0.50947 0.25442 0.50883 0.27034 0.50988 0.26848 0.50974 0.26567 0.51063 0.28050 0.50830 0.25425 0.50883 0.27035 0.50947 0.25443 0.50988 0.26849 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 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 0.171460 0.049677 0.049681 0.241265 0.241230 -0.094644 -0.094479 -0.749328 -0.749335 -0.677164 -0.717523 -0.677153 -0.717474 0.257190 0.255227 0.255229 0.257193 0.208878 0.224603 0.237443 0.236101 0.220832 0.221637 0.224591 0.208874 0.237447 0.220822 0.236094 0.221626 0.00000 1.25211494e-04 4.91919419e-01 2.95308753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 1.2503 0.7506 1.4583 -90.8818 -113.3578 -103.5115 -0.0008 0.0008 1.6385 11.7019 -10.7741 -0.9278 -0.0008 0.0008 1.6385 0.0050 28.5317 12.4853 0.0008 27.9527 3.9080 0.0014 19.6297 0.6491 -0.0033 -1956.3340 -2086.5825 -476.6244 0.0075 -0.0290 0.0003 1.0795 -0.0415 6.9990 -644.8294 -425.5311 -436.0532 6.0192 -0.0041 0.0025 0 -1584.0231755 8.81E-9 5.008E-5 8.7000812,-8.0102873,-0.689794,-0.0005946,0.0005827,1.2181589 C01 [X(C10H16S3)] 0.0001252 0.4919194 0.2953088 @ 0.000002743 -0.000061008 0.000006998 -0.000108040 -0.000037433 -0.000026993 0.000105901 -0.000042262 0.000013317 0.000093996 -0.000078611 0.000029113 -0.000093311 -0.000077674 0.000014691 0.000020370 -0.000002741 0.000046571 -0.000018711 -0.000002472 0.000008201 -0.000115447 0.000162439 -0.000054720 0.000116141 0.000161459 -0.000054564 0.000010231 -0.000008605 -0.000116358 0.000073140 -0.000020012 0.000082986 -0.000017940 -0.000006280 -0.000120474 -0.000070652 -0.000022084 0.000080945 -0.000001433 -0.000011089 0.000027560 0.000027997 -0.000015234 -0.000027162 -0.000027437 -0.000016544 -0.000026609 0.000001806 -0.000010196 0.000027826 -0.000002206 0.000005198 0.000034527 -0.000003554 0.000000716 0.000014534 -0.000036809 0.000016743 0.000018115 -0.000021392 0.000022028 0.000001753 -0.000016781 -0.000004236 -0.000018434 -0.000007892 0.000004230 -0.000005684 0.000002271 0.000000637 0.000013585 0.000001619 0.000005501 0.000032338 0.000035710 0.000015779 0.000019107 0.000018095 -0.000004169 -0.000014809 0.000022329 0.000019077 0.000000129 0.000009255 0.000006843 -0.000006488 216.3019999999999 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000144553 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.3019999999999 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17680.inp" -scrdir="/scratch/" chk=000144553-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 000144553 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 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 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 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 (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| 0.000170 0.000051 0.028331 0.008349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.5180581008 186 412 186 62 62 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 29 29 29 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 0 216.3019999999999 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.291101 0.000000 5.291058 2.321333 0.000000 2.930812 2.921306 4.110480 0.000000 2.930765 4.110516 2.921291 3.602331 0.000000 3.417644 1.877536 2.590612 1.523480 2.695434 0.000000 3.417637 2.590625 1.877535 2.695446 1.523478 1.372558 0.000000 1.883981 4.242232 4.964134 1.552256 3.566739 2.554554 3.233403 0.000000 1.883977 4.964041 4.242341 3.566765 1.552249 3.233402 2.554548 2.862655 0.000000 3.321572 3.598050 4.786189 1.557844 4.229657 2.512407 3.493424 2.559674 4.340531 0.000000 4.258964 3.069150 4.864376 1.558956 4.952847 2.512339 3.838295 2.489230 4.874287 2.536901 0.000000 3.321382 4.786429 3.597709 4.229516 1.557838 3.493310 2.512368 4.340347 2.559640 4.292369 5.724431 0.000000 4.258949 4.864332 3.069363 4.952909 1.558959 3.838343 2.512367 4.874351 2.489251 5.724582 6.135097 2.536905 0.000000 2.452254 4.361491 4.958362 2.199614 3.669662 2.804644 3.339685 1.104992 2.842086 3.524679 2.733579 4.764821 4.708265 0.000000 2.406796 5.037690 6.001545 2.179203 4.610798 3.496043 4.302695 1.104656 3.786920 2.789252 2.682130 5.239488 5.942498 1.792479 0.000000 2.406793 6.001482 5.037770 4.610830 2.179201 4.302696 3.496038 3.786920 1.104656 5.239700 5.942440 2.789276 2.682104 3.767049 4.583332 0.000000 2.452268 4.958047 4.361782 3.669654 2.199616 3.339658 2.804613 2.842090 1.104992 4.764944 4.708134 3.524657 2.733680 2.395139 3.767063 1.792485 0.000000 3.656645 4.517306 5.862524 2.202141 5.149996 3.478137 4.511693 2.810943 5.012440 1.106765 2.748169 5.200837 6.668092 3.821749 2.585543 5.853261 5.386656 0.000000 4.331488 3.212788 4.636213 2.201275 4.710522 2.727625 3.748092 3.521235 5.116794 1.104364 2.807512 4.678101 6.117127 4.372029 3.799072 6.041509 5.535889 1.793865 0.000000 2.874864 4.108177 4.780290 2.203421 3.759190 2.802278 3.374518 2.810114 3.907525 1.103173 3.506535 3.502797 5.300392 3.827528 3.149772 4.660931 4.562670 1.792269 1.792606 0.000000 4.567928 3.234848 4.877944 2.217726 5.059641 2.785838 3.954867 2.745692 4.896296 3.515790 1.104294 6.083062 6.036806 2.525103 3.044074 5.964890 4.486295 3.777385 3.821877 4.379930 0.000000 5.119428 2.643513 4.780051 2.213349 5.432470 2.773142 4.131377 3.477193 5.625819 2.784139 1.107701 6.089214 6.568502 3.765152 3.706682 6.712297 5.526379 3.080331 2.600026 3.817354 1.790199 0.000000 4.489516 4.127746 5.926593 2.198551 5.735773 3.475915 4.772367 2.719268 5.449510 2.766407 1.105504 6.410452 7.001477 3.081598 2.439814 6.454541 5.306273 2.514991 3.157014 3.767304 1.797023 1.780165 0.000000 4.331296 4.636521 3.212283 4.710343 2.201267 3.747945 2.727569 5.116598 3.521206 4.678015 6.116951 1.104364 2.807530 5.535772 6.041276 3.799096 4.372016 5.672842 4.814266 3.950873 6.499689 6.297057 6.890103 0.000000 3.656454 5.862732 4.517014 5.149878 2.202129 4.511597 3.478103 5.012277 2.810923 5.200856 6.667955 1.106764 2.748151 5.386556 5.853064 2.585581 3.821764 6.016230 5.672939 4.324783 6.986319 7.112928 7.293598 1.793867 0.000000 2.874607 4.780614 4.107782 3.758986 2.203419 3.374373 2.802244 3.907244 2.810054 3.502761 5.300201 1.103173 3.506540 4.562445 4.660611 3.149786 3.827447 4.324723 3.950962 2.574912 5.828027 5.671394 5.852570 1.792606 1.792269 0.000000 5.119389 4.780064 2.643616 5.432493 2.213350 4.131394 2.773151 5.625850 3.477207 6.089309 6.568479 2.784158 1.107702 5.526488 6.712319 3.706671 3.765232 7.113013 6.297183 5.671512 6.514011 6.832503 7.510050 2.600063 3.080330 3.817378 0.000000 4.567970 4.877786 3.235354 5.059791 2.217732 3.954997 2.785908 4.896456 2.745708 6.083282 6.036882 3.515794 1.104295 4.486521 5.965053 3.044001 2.525211 6.986526 6.499918 5.828283 5.741395 6.514101 6.925386 3.821903 3.777360 4.379934 1.790207 0.000000 4.489489 5.926573 4.127891 5.735825 2.198558 4.772403 3.475937 5.449570 2.719315 6.410596 7.001474 2.766399 1.105504 5.306411 6.454592 2.439818 3.081759 7.293729 6.890271 5.852757 6.925315 7.510068 7.790997 3.157016 2.514958 3.767293 1.780159 1.797019 0.000000 C10H16S3 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 0 216.3019999999999 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3/rA:29SSSCCC3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s1s4;s1s5;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6370743 0.5906675 0.3561620 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= 7503 NPrTT= 35298 LenC2= 6997 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.10D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1583.67474009074 -1583.75584719480 -0.081107104063 -1583.72567344788 0.030173746919 -1582.86549406783 0.860179380049 -1582.86537160593 0.000122461904 -1582.96392164263 -0.098550036704 -1583.96974252002 -1.005820877388 -1583.90569238565 0.064050134371 -1584.01967622387 -0.113983838223 -1584.02298423898 -0.003308015104 -1584.02312886202 -0.000144623040 -1584.02316926881 -0.000040406793 -1584.02317060510 -0.000001336287 -1584.02317085049 -0.000000245395 -1584.02317099110 -0.000000140610 -1584.02317102271 -0.000000031607 -1584.02317102376 -0.000000001052 -1584.02317102380 -0.000000000035 -1584.02317102379 0.000000000007 -1584.02317102 19 1.578564364187e+03 -6.132744192828e+03 1.774638599516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510247. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.54D-15 1.11D-09 XBig12= 4.17D+02 7.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.54D-15 1.11D-09 XBig12= 3.52D+02 3.55D+00. 87 vectors produced by pass 2 Test12= 8.54D-15 1.11D-09 XBig12= 1.96D+00 3.58D-01. 87 vectors produced by pass 3 Test12= 8.54D-15 1.11D-09 XBig12= 5.69D-04 2.38D-03. 48 vectors produced by pass 4 Test12= 8.54D-15 1.11D-09 XBig12= 1.52D-07 4.59D-05. 5 vectors produced by pass 5 Test12= 8.54D-15 1.11D-09 XBig12= 1.25D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.11D-09 XBig12= 1.93D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.682 -0.007 160.165 -0.006 -1.938 105.422 413.644 -0.028 295.458 -0.034 -6.233 175.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679S 2017-07-19T01:22:12.000+02:00 -88.11423 -88.11423 -88.07642 -9.94261 -9.94223 -9.94214 -9.94210 -9.93067 -9.93066 -9.89950 -9.89949 -9.88760 -9.88759 -7.71320 -7.71316 -7.67756 -5.73758 -5.73757 -5.73265 -5.73264 -5.72115 -5.72114 -5.70085 -5.69617 -5.68650 -0.80478 -0.75837 -0.75353 -0.69367 -0.64257 -0.63365 -0.62483 -0.62022 -0.61807 -0.56009 -0.54195 -0.50787 -0.44239 -0.43804 -0.42311 -0.40892 -0.39408 -0.38890 -0.38419 -0.36230 -0.35817 -0.35495 -0.35162 -0.34365 -0.32992 -0.32142 -0.31985 -0.31864 -0.30467 -0.29766 -0.29766 -0.29140 -0.27636 -0.26431 -0.20528 -0.19652 -0.18780 -0.12977 -0.04091 -0.02460 0.01088 0.02224 0.05359 0.07953 0.09416 0.10107 0.10428 0.11186 0.12029 0.12519 0.13898 0.14122 0.14470 0.15353 0.15451 0.16082 0.17251 0.17351 0.18401 0.18441 0.18647 0.19749 0.20404 0.20960 0.20963 0.22872 0.24207 0.24978 0.25402 0.28477 0.29452 0.29863 0.30563 0.30883 0.33101 0.33712 0.34285 0.35321 0.36006 0.36652 0.37931 0.38393 0.38739 0.40885 0.42314 0.42747 0.43829 0.44000 0.45558 0.45677 0.47014 0.48788 0.49980 0.50422 0.55281 0.55695 0.57671 0.59204 0.60145 0.60857 0.63825 0.64202 0.67107 0.68699 0.71338 0.71367 0.74561 0.75200 0.78607 0.84113 0.87911 0.93084 0.93751 0.94476 0.97676 0.98742 1.01681 1.04843 1.05372 1.06614 1.07219 1.10417 1.13610 1.14741 1.15848 1.16714 1.17840 1.18480 1.18530 1.21957 1.25663 1.25777 1.27639 1.28556 1.32918 1.40541 5.08258 5.11263 5.11531 5.11761 5.15961 5.16420 5.19417 5.21301 5.26137 7.32281 7.43858 7.48689 22.39315 22.55525 22.56740 22.59981 22.62425 22.63251 22.64091 22.67302 22.70977 22.78044 191.54225 191.69851 191.73368 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 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 0.171469 0.049677 0.049682 0.241288 0.241252 -0.094655 -0.094490 -0.749339 -0.749345 -0.677166 -0.717520 -0.677155 -0.717471 0.257189 0.255226 0.255228 0.257193 0.208878 0.224604 0.237442 0.236100 0.220830 0.221636 0.224592 0.208874 0.237446 0.220820 0.236092 0.221625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S C C C C C C C C C C 0.171469 0.049677 0.049682 0.241288 0.241252 -0.094655 -0.094490 -0.236923 -0.236924 -0.006242 -0.038955 -0.006244 -0.038934 0.00000 7.41590852e-06 -4.90146592e-01 -2.98224372e-01 1.89681682e+02 -6.92724409e-03 1.60164508e+02 -5.93234386e-03 -1.93842991e+00 1.05422383e+02 -12.3559 -0.0020 -0.0011 0.0012 6.8656 15.4632 43.1417 98.7944 134.0068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7700 98.7784 134.0038 138.1809 191.0931 196.3876 206.6967 217.1930 228.6941 240.7339 255.1845 261.2732 267.6817 281.8882 314.6025 327.8630 338.2070 352.9134 424.6876 440.9685 471.4817 477.7784 479.9333 519.3633 584.6817 689.5800 701.0557 738.2846 785.3246 794.0534 872.0796 888.6948 913.9082 928.1492 929.2881 943.5903 957.9105 996.8335 1002.5722 1011.5814 1111.8249 1125.6633 1160.3248 1161.6954 1213.1668 1215.2797 1255.1729 1270.0077 1282.8597 1282.8921 1368.7862 1371.7915 1388.4086 1391.6222 1416.2816 1426.3775 1452.3353 1454.4370 1460.2681 1463.0918 1475.8525 1477.2697 1477.8596 1481.3411 1622.9468 2965.4465 2966.2654 2978.7607 2979.5384 3002.9909 3007.7486 3055.5153 3056.9600 3074.9190 3075.7845 3079.1810 3079.3269 3087.4787 3087.6879 3097.3248 3098.5435 4.3088 6.8881 2.6233 3.3595 1.4614 1.5444 6.3281 3.6461 1.7809 1.8351 1.2748 1.1088 2.3080 2.4798 3.2750 4.7014 3.0309 2.1227 18.9667 4.3512 3.8401 2.6759 3.9718 3.4710 6.5274 5.5304 4.4556 5.3462 3.9894 2.1879 2.3434 2.7716 1.8110 1.4825 1.5106 1.9554 1.8946 1.3917 1.3338 2.0922 1.7239 2.3269 1.9078 1.7945 2.7819 2.8532 1.3727 1.5354 1.3511 1.9713 1.1808 1.1807 1.1825 1.1870 1.0911 1.0887 1.0497 1.0502 1.0502 1.0505 1.0525 1.0606 1.0489 1.0587 10.8090 1.0373 1.0371 1.0360 1.0361 1.0580 1.0580 1.0963 1.0963 1.0999 1.1001 1.1045 1.1037 1.1009 1.1008 1.0999 1.0995 0.0046 0.0396 0.0278 0.0378 0.0314 0.0351 0.1593 0.1013 0.0549 0.0627 0.0489 0.0446 0.0974 0.1161 0.1910 0.2978 0.2043 0.1558 2.0155 0.4985 0.5029 0.3599 0.5390 0.5516 1.3147 1.5494 1.2902 1.7169 1.4496 0.8128 1.0501 1.2897 0.8912 0.7524 0.7686 1.0258 1.0243 0.8148 0.7899 1.2614 1.2555 1.7371 1.5133 1.4268 2.4123 2.4828 1.2742 1.4591 1.3101 1.9115 1.3034 1.3091 1.3430 1.3544 1.2895 1.3050 1.3045 1.3089 1.3195 1.3249 1.3508 1.3637 1.3497 1.3688 16.7742 5.3745 5.3763 5.4161 5.4192 5.6213 5.6391 6.0302 6.0362 6.1270 6.1317 6.1699 6.1660 6.1829 6.1834 6.2168 6.2198 1.2930 0.1719 0.3068 0.7297 0.0663 0.6677 0.0130 0.0418 0.7486 1.5841 0.1378 0.4213 0.0517 0.2337 0.8696 0.2117 1.5183 0.5082 0.2974 1.3687 3.0250 0.0037 6.7162 4.3585 1.6799 1.6070 8.4853 3.9563 1.6092 1.2195 0.8625 22.0782 35.5075 0.3939 1.3297 6.1346 8.3247 0.0341 4.1976 11.7501 0.3670 6.5291 7.9724 3.6778 1.9396 4.5382 7.8521 0.9520 1.8993 6.9176 4.8594 40.9846 35.3375 13.7503 7.2083 11.2780 3.4817 4.0852 1.5469 12.2721 34.4927 0.0430 2.8594 35.8742 3.3533 9.4084 17.6787 28.8552 34.1063 33.8353 16.3882 21.5183 49.7145 10.3744 37.0631 9.4548 15.8188 19.3925 45.8720 22.5031 8.2463 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 0.00 0.03 0.14 0.00 -0.02 0.11 0.00 -0.02 0.11 0.02 0.00 -0.08 -0.02 0.00 -0.08 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 -0.04 0.02 0.01 -0.04 0.02 0.14 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