Gaussian 09 GINC-KIMIK2124 CBGUSER 000092340 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9749.inp" -scrdir="/scratch/" chk=000092340.chk nprocshared=8 mem=31GB #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 000092340 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 3 11 12 11 9 10 11 6 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 13 26 27 28 29 30 1.5006 1.8353 1.8112 1.2275 1.4654 1.4633 1.4023 1.527 1.5275 1.0964 1.0973 1.5264 1.0973 1.0971 1.5276 1.0962 1.0975 1.5255 1.0969 1.0971 1.095 1.0961 1.0952 1.0961 1.5149 1.0937 1.0948 1.0952 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 9 9 10 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 4 4 4 7 7 22 4 4 4 8 8 24 1 1 2 1 1 1 13 13 26 12 12 12 28 28 29 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 12 10 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 2 4 4 13 26 27 26 27 27 28 29 30 29 30 30 104.3322 107.0125 94.4331 119.1818 122.2095 118.6012 113.2733 110.4628 107.4336 110.773 108.043 106.5418 115.0205 109.3195 108.4578 109.241 108.2515 106.1787 113.5641 110.5067 108.364 110.7869 107.3304 105.9184 113.881 109.6675 107.5592 110.2964 108.4348 106.7095 116.9471 108.6487 106.7865 108.2654 108.8468 106.9229 111.7666 109.4951 108.6387 112.4747 108.0197 106.2158 114.3283 120.3352 125.336 111.6221 108.5386 108.674 109.6022 109.9434 108.3892 111.282 111.1945 110.3096 107.818 108.0248 108.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 12 3 3 3 11 11 11 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 2 4 2 4 13 26 27 13 26 27 7 22 23 7 22 23 8 24 25 8 24 25 1 2 1 2 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 28 29 30 28 29 30 28 29 30 19.0631 -161.1769 -89.7628 89.9972 71.9842 -167.1149 -49.4328 178.4456 -60.6535 57.0286 -19.8523 -142.7158 102.2794 161.1586 38.295 -76.7098 81.3203 -43.9908 -159.5882 -99.6539 135.035 19.4377 0.2552 179.9871 -178.7396 0.9923 -65.786 57.5124 172.8714 59.1443 -177.5572 -62.1983 174.9741 -61.7274 53.6315 85.7405 -39.4641 -155.1028 -39.0222 -164.2269 80.1345 -155.3704 79.425 -36.2137 58.3575 -65.7744 178.5452 -64.9828 170.8854 55.2049 179.8122 55.6804 -60.0001 -55.5703 67.4905 -176.6253 69.4843 -167.4549 -51.5707 -175.3164 -52.2556 63.6286 -80.3245 43.3222 160.2182 43.4678 167.1145 -75.9895 159.9817 -76.3717 40.5243 -60.5953 59.6203 179.5203 179.1258 -60.6586 59.2414 60.083 -179.7014 -59.8014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6298 LenP2D= 20709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.18D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00133 0.00260 0.00487 0.00575 0.00722 0.00775 0.01421 0.01594 0.02309 0.02573 0.03215 0.03674 0.03986 0.04129 0.04446 0.04597 0.04699 0.04784 0.04841 0.05052 0.05540 0.05615 0.05917 0.05940 0.06446 0.07336 0.07440 0.07589 0.08494 0.08663 0.08707 0.08798 0.08879 0.09056 0.09427 0.09572 0.09840 0.11292 0.12146 0.12476 0.12564 0.12874 0.14430 0.14956 0.16013 0.16081 0.16223 0.16784 0.21481 0.21961 0.23021 0.24013 0.24175 0.25221 0.28302 0.28801 0.29159 0.29742 0.29804 0.30798 0.31706 0.33908 0.33971 0.34003 0.34015 0.34023 0.34072 0.34103 0.34103 0.34152 0.34175 0.34222 0.34246 0.34284 0.34338 0.34358 0.34487 0.35009 0.35496 0.37190 0.46486 0.54885 0.88954 RFO step: Lambda=-6.76837523D-08. 1 2 3 0.00125716 0.00000123 0.00000000 0.00000070 0.00000022 0.00000022 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 3.14380 3.95956 3.72823 2.35433 2.80347 2.82578 2.58535 2.93169 2.93146 2.09497 2.09201 2.92137 2.09811 2.09332 2.92977 2.09324 2.09267 2.92272 2.09108 2.09427 2.08550 2.09657 2.08936 2.08577 2.88514 2.08543 2.08230 2.08949 2.08733 2.08961 1.78869 1.79611 1.59997 2.07618 2.16444 2.04074 1.98015 1.92146 1.88626 1.91939 1.89512 1.85687 2.01833 1.88677 1.90211 1.90662 1.88927 1.85396 2.00482 1.90184 1.92192 1.92363 1.85670 1.84831 2.00228 1.92813 1.90296 1.87999 1.88737 1.85727 1.98061 1.88194 1.91496 1.89949 1.90710 1.87680 1.94966 1.88784 1.87284 1.94554 1.91530 1.89023 2.02228 2.03115 2.22969 1.87598 1.84693 1.82210 2.00552 1.96024 1.93854 1.90664 1.95944 1.92254 1.89397 1.88873 1.89101 0.32731 -2.80215 -1.48110 1.67264 0.90118 3.05221 -1.18383 2.70257 -1.42958 0.61757 -0.69538 -2.80066 1.44336 2.37929 0.27401 -1.76515 1.59389 -0.55360 -2.58937 -1.48549 2.65020 0.61443 0.03031 -3.09747 3.10623 -0.02155 -1.19699 0.94604 2.95394 0.96237 3.10540 -1.16989 2.98370 -1.15645 0.85145 1.52308 -0.64457 -2.66476 -0.63741 -2.80506 1.45794 -2.66263 1.45290 -0.56729 0.90405 -1.22474 3.02328 -1.22845 2.92594 0.89078 3.04313 0.91434 -1.12083 -0.72719 1.36816 -2.87028 1.42890 -2.75894 -0.71418 -2.85823 -0.76288 1.28187 -1.24051 0.87382 2.96780 0.91423 3.02856 -1.16064 2.91495 -1.25391 0.84007 -0.89751 1.20431 -2.96988 -2.94793 -0.84611 1.26289 1.09695 -3.08442 -0.97542 -0.00009 0.00009 -0.00001 0.00006 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00070 -0.00066 0.00013 -0.00010 0.00004 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00011 0.00003 -0.00001 0.00011 0.00003 0.00003 0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00010 0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00012 0.00041 -0.00005 0.00008 -0.00003 -0.00002 0.00010 -0.00008 0.00004 -0.00003 -0.00001 0.00008 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00007 0.00000 -0.00001 -0.00004 0.00011 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00011 0.00003 -0.00005 0.00009 -0.00014 0.00006 0.00009 0.00004 -0.00010 0.00006 -0.00002 0.00012 -0.00011 0.00015 0.00006 0.00029 -0.00007 -0.00006 -0.00030 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00011 0.00091 0.00108 0.00068 0.00085 0.00029 0.00033 0.00014 0.00045 0.00049 0.00030 -0.00019 -0.00027 -0.00035 -0.00024 -0.00032 -0.00040 0.00018 0.00018 0.00003 0.00022 0.00022 0.00007 -0.00023 -0.00004 -0.00028 -0.00009 0.00002 0.00004 0.00002 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 -0.00013 -0.00020 -0.00014 -0.00028 -0.00034 -0.00028 -0.00027 -0.00033 -0.00028 0.00009 0.00006 0.00001 0.00007 0.00005 -0.00001 0.00009 0.00006 0.00001 0.00011 0.00020 0.00030 0.00010 0.00020 0.00029 0.00013 0.00023 0.00032 -0.00009 -0.00009 -0.00006 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00030 -0.00037 -0.00026 -0.00044 -0.00051 -0.00041 0.00011 0.00004 0.00014 -0.00001 0.00029 -0.00014 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 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0.00005 0.00004 0.00008 0.00003 0.00003 0.00009 0.00004 0.00004 0.00012 0.00012 0.00001 0.00011 0.00011 0.00000 0.00010 0.00010 -0.00001 -0.00001 -0.00017 -0.00008 0.00005 -0.00011 -0.00003 0.00003 -0.00013 -0.00004 -0.00053 -0.00054 -0.00062 -0.00059 -0.00060 -0.00068 -0.00055 -0.00055 -0.00063 -0.00006 0.00099 -0.00080 0.00012 -0.00009 0.00007 0.00002 -0.00003 -0.00006 0.00001 0.00000 -0.00014 0.00003 -0.00001 0.00009 0.00000 0.00003 0.00011 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00009 0.00009 0.00031 -0.00003 0.00006 -0.00004 0.00001 0.00013 -0.00013 0.00007 -0.00009 0.00000 0.00012 -0.00003 -0.00007 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00014 -0.00004 0.00000 -0.00005 0.00000 0.00009 0.00006 -0.00005 -0.00007 -0.00011 0.00008 -0.00015 -0.00006 0.00013 0.00002 -0.00005 0.00011 0.00001 0.00005 -0.00007 0.00018 0.00014 0.00026 -0.00016 -0.00005 -0.00028 -0.00003 -0.00008 -0.00003 0.00000 0.00007 0.00008 0.00178 0.00186 0.00161 0.00168 0.00141 0.00140 0.00125 0.00158 0.00157 0.00143 -0.00020 -0.00022 -0.00032 -0.00037 -0.00039 -0.00048 0.00009 0.00019 0.00002 0.00024 0.00034 0.00017 -0.00012 -0.00004 -0.00028 -0.00020 -0.00002 0.00002 -0.00006 0.00017 0.00021 0.00014 0.00018 0.00021 0.00014 -0.00030 -0.00028 -0.00029 -0.00053 -0.00051 -0.00052 -0.00052 -0.00049 -0.00051 0.00019 0.00011 0.00005 0.00015 0.00008 0.00002 0.00018 0.00011 0.00005 0.00023 0.00032 0.00031 0.00021 0.00031 0.00030 0.00023 0.00032 0.00031 -0.00010 -0.00026 -0.00014 0.00005 -0.00011 0.00001 0.00003 -0.00013 -0.00001 -0.00083 -0.00091 -0.00088 -0.00104 -0.00111 -0.00109 -0.00044 -0.00051 -0.00049 3.14374 3.96055 3.72743 2.35445 2.80338 2.82585 2.58537 2.93166 2.93140 2.09499 2.09201 2.92123 2.09814 2.09331 2.92986 2.09325 2.09270 2.92282 2.09111 2.09425 2.08550 2.09655 2.08935 2.08576 2.88518 2.08546 2.08232 2.08945 2.08731 2.08959 1.78878 1.79620 1.60028 2.07615 2.16451 2.04070 1.98016 1.92159 1.88614 1.91946 1.89503 1.85687 2.01845 1.88674 1.90204 1.90660 1.88927 1.85394 2.00485 1.90183 1.92190 1.92361 1.85670 1.84834 2.00222 1.92828 1.90291 1.87999 1.88732 1.85727 1.98070 1.88200 1.91491 1.89942 1.90698 1.87688 1.94951 1.88778 1.87297 1.94557 1.91525 1.89034 2.02229 2.03120 2.22962 1.87616 1.84707 1.82236 2.00536 1.96018 1.93825 1.90661 1.95935 1.92251 1.89397 1.88880 1.89109 0.32909 -2.80029 -1.47949 1.67432 0.90259 3.05361 -1.18257 2.70416 -1.42800 0.61899 -0.69558 -2.80089 1.44304 2.37892 0.27362 -1.76564 1.59398 -0.55341 -2.58935 -1.48525 2.65054 0.61460 0.03019 -3.09750 3.10594 -0.02175 -1.19701 0.94606 2.95388 0.96254 3.10561 -1.16975 2.98388 -1.15624 0.85159 1.52278 -0.64485 -2.66505 -0.63794 -2.80557 1.45742 -2.66315 1.45240 -0.56779 0.90424 -1.22463 3.02334 -1.22830 2.92602 0.89080 3.04331 0.91445 -1.12077 -0.72697 1.36848 -2.86997 1.42911 -2.75863 -0.71389 -2.85800 -0.76256 1.28218 -1.24061 0.87356 2.96766 0.91428 3.02845 -1.16063 2.91497 -1.25404 0.84006 -0.89834 1.20340 -2.97076 -2.94896 -0.84723 1.26180 1.09651 -3.08493 -0.97591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.005285 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156897e-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 1 2 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 3 11 12 11 9 10 11 6 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 13 26 27 28 29 30 1.6636 2.0953 1.9729 1.2459 1.4835 1.4953 1.3681 1.5514 1.5513 1.1086 1.107 1.5459 1.1103 1.1077 1.5504 1.1077 1.1074 1.5466 1.1066 1.1082 1.1036 1.1095 1.1056 1.1037 1.5268 1.1036 1.1019 1.1057 1.1046 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 11 9 9 10 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 4 4 4 7 7 22 4 4 4 8 8 24 1 1 2 1 1 1 13 13 26 12 12 12 28 28 29 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 12 10 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 2 4 4 13 26 27 26 27 27 28 29 30 29 30 30 102.4842 102.9093 91.6718 118.9565 124.0134 116.9257 113.4542 110.0917 108.0748 109.9729 108.5823 106.3909 115.6417 108.104 108.9829 109.2412 108.2473 106.224 114.8676 108.9674 110.1179 110.2162 106.3811 105.9005 114.7222 110.4738 109.0313 107.7156 108.1381 106.414 113.4805 107.8271 109.7189 108.8327 109.2686 107.5329 111.7074 108.1651 107.3057 111.4714 109.7384 108.3021 115.8679 116.3763 127.7516 107.4856 105.8215 104.3986 114.9081 112.3132 111.07 109.2425 112.2674 110.1532 108.5167 108.2163 108.347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 12 12 3 3 3 11 11 11 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 2 4 2 4 13 26 27 13 26 27 7 22 23 7 22 23 8 24 25 8 24 25 1 2 1 2 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 28 29 30 28 29 30 28 29 18.7534 -160.5511 -84.8605 95.835 51.6337 174.879 -67.8284 154.846 -81.9087 35.3839 -39.8424 -160.4662 82.6986 136.3232 15.6993 -101.1358 91.3234 -31.719 -148.3601 -85.1121 151.8455 35.2044 1.7367 -177.4719 177.9738 -1.2348 -68.5826 54.2042 169.2481 55.1396 177.9264 -67.0297 170.9535 -66.2596 48.7843 87.266 -36.9313 -152.6794 -36.521 -160.7184 83.5335 -152.5576 83.245 -32.5031 51.7983 -70.1725 173.2212 -70.385 167.6442 51.038 174.3585 52.3877 -64.2186 -41.6651 78.3896 -164.4547 81.87 -158.0754 -40.9196 -163.7646 -43.7099 73.4458 -71.0759 50.0661 170.0425 52.3816 173.5236 -66.5 167.0142 -71.8438 48.1326 -51.4233 69.0018 -170.1614 -168.9038 -48.4788 72.3581 62.8507 -176.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.594481 0.000000 1.500622 2.765552 0.000000 2.816802 2.337619 3.925184 0.000000 5.199834 5.116348 6.311490 3.074308 0.000000 5.748415 4.926453 6.698960 3.220582 1.527030 0.000000 4.613038 4.870295 5.945553 2.551404 1.527487 2.551132 0.000000 4.993369 3.631095 5.753672 2.474639 2.575526 1.526395 3.161803 0.000000 3.129289 3.659879 4.509653 1.465390 2.555840 3.339540 1.527572 3.259371 0.000000 4.172240 2.827044 5.086430 1.463257 3.101356 2.557818 2.908098 1.525512 2.525763 0.000000 1.835287 1.227536 2.642660 1.402297 4.266539 4.390399 3.841838 3.376290 2.510859 2.464165 0.000000 1.811198 3.263512 2.668845 3.453515 6.151917 6.642008 5.188521 5.866326 3.689903 4.659117 2.676301 0.000000 2.756363 4.653129 3.268024 4.867847 7.327358 7.985391 6.302003 7.305981 4.851176 6.138327 4.097567 1.514922 0.000000 4.750755 4.880853 5.729106 3.117206 1.096361 2.168966 2.173275 2.836101 2.677113 3.449496 4.033711 5.971792 7.076950 0.000000 6.167715 6.213059 7.303208 4.139680 1.097334 2.130732 2.139083 3.485829 3.441789 4.111264 5.344314 7.098466 8.196715 1.758186 0.000000 6.435081 5.533101 7.474487 3.729856 2.155132 1.097301 2.774592 2.153570 3.770672 2.841618 5.010861 7.092299 8.449868 3.069340 2.462617 0.000000 6.495011 5.608253 7.315144 4.144955 2.143887 1.097094 3.477052 2.140660 4.294123 3.482252 5.177214 7.550352 8.878739 2.497594 2.395987 1.754579 0.000000 5.265667 5.206382 6.612485 2.911756 2.169831 2.668839 1.096242 3.279939 2.173436 2.857073 4.288744 5.557623 6.726777 3.069616 2.611218 2.452214 3.675693 0.000000 5.030818 5.730895 6.421378 3.446077 2.143407 3.440543 1.097548 4.218137 2.130008 3.984159 4.611370 5.554956 6.464542 2.624331 2.306068 3.612847 4.229490 1.751098 0.000000 4.630493 3.316240 5.186101 2.621374 2.875340 2.158759 3.629836 1.096949 3.482659 2.165969 3.153987 5.783945 7.171540 2.701914 3.812387 3.057531 2.439858 4.022317 4.603378 0.000000 5.874133 4.133206 6.509271 3.379385 3.488356 2.131644 4.115923 1.097089 4.279997 2.142260 4.148037 6.652712 8.133677 3.822198 4.255510 2.419612 2.436001 4.038552 5.176320 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AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867117 0.000000 1.663625 3.072071 0.000000 2.968015 2.347547 4.156382 0.000000 4.869292 4.733880 5.930392 2.962496 0.000000 5.623925 4.630582 6.518536 3.190370 1.551382 0.000000 4.506125 4.775059 5.890574 2.537190 1.551260 2.594016 0.000000 5.087691 3.419852 5.825914 2.517724 2.621521 1.545923 3.251484 0.000000 3.195470 3.697142 4.696849 1.483531 2.613960 3.430666 1.550368 3.405252 0.000000 4.377322 2.829625 5.356898 1.495341 3.114897 2.604200 2.976367 1.546634 2.566116 0.000000 2.095310 1.245859 2.943642 1.368109 3.914316 4.141746 3.722612 3.236289 2.518588 2.441429 0.000000 1.972895 3.467040 2.850700 3.674786 6.201942 6.799429 5.468778 6.054579 3.935091 4.921258 2.919560 0.000000 2.834319 4.660386 3.110824 5.143399 7.503861 8.197973 6.806322 7.479944 5.311337 6.418749 4.271102 1.526751 0.000000 4.185480 4.256436 5.067956 2.883745 1.108613 2.194869 2.193235 2.851988 2.715656 3.365333 3.472937 5.758178 6.951499 0.000000 5.741694 5.806996 6.782618 4.046083 1.107042 2.167494 2.174039 3.538379 3.497521 4.166962 4.980599 7.144096 8.386404 1.774038 0.000000 6.406128 5.400294 7.433433 3.742451 2.170247 1.110272 2.775130 2.180331 3.809522 2.937756 4.875904 7.389386 8.840507 3.095068 2.518723 0.000000 6.290531 5.212721 6.990995 4.113336 2.179883 1.107738 3.528173 2.165498 4.412064 3.531532 4.873465 7.628547 8.970690 2.566279 2.416181 1.773989 0.000000 5.353576 5.275135 6.765787 2.983906 2.179545 2.670967 1.107698 3.331531 2.194887 2.966898 4.316828 6.057651 7.465335 3.080175 2.658174 2.403869 3.677308 0.000000 4.833621 5.628175 6.276905 3.431801 2.194184 3.498136 1.107393 4.321339 2.144378 4.058647 4.489788 5.816324 7.023265 2.694948 2.358559 3.619991 4.295568 1.767891 0.000000 4.689757 2.891536 5.148498 2.681348 2.971475 2.193407 3.795782 1.106552 3.737200 2.158260 2.931536 5.850678 7.171439 2.777519 3.885044 3.095358 2.459232 4.137548 4.792672 0.000000 6.061108 4.040503 6.703783 3.444917 3.551502 2.176100 4.179216 1.108241 4.391799 2.165057 4.096170 6.883678 8.321325 3.881684 4.335313 2.445955 2.515322 4.041049 5.253871 1.773617 0.000000 2.510751 3.842116 4.053165 2.102679 3.004732 4.094834 2.173984 4.129553 1.103601 3.447544 2.605158 3.548179 4.742865 2.753406 3.765168 4.632511 4.939314 3.070382 2.353529 4.214802 5.189517 0.000000 3.664232 4.253596 5.262595 2.131299 3.537902 4.241295 2.183978 4.148354 1.109455 3.020133 3.116939 3.857045 5.230468 3.790916 4.332552 4.395842 5.292805 2.412205 2.561074 4.613366 5.009239 1.785087 0.000000 5.057098 3.826818 6.223018 2.118809 3.299628 2.815066 2.816103 2.205989 2.648286 1.105642 3.301608 5.392848 6.918052 3.846463 4.228501 2.728884 3.850582 2.416514 3.849955 3.091957 2.601096 3.706818 2.783875 0.000000 4.599655 2.489670 5.377921 2.106234 4.175688 3.536794 4.044040 2.182517 3.403805 1.103742 2.543024 4.860084 6.323934 4.307938 5.235683 3.854842 4.336102 4.004305 5.104260 2.531226 2.419818 4.197796 3.704401 1.790848 0.000000 2.509453 3.996173 3.766281 3.558302 5.996137 6.663200 5.022064 6.052918 3.501704 4.792162 3.215535 1.103562 2.228907 5.720641 6.895783 7.116057 7.587142 5.506612 5.284065 6.042668 6.890223 3.215427 3.152434 5.044763 4.852623 0.000000 2.487504 2.885699 3.052747 3.566807 6.359300 6.707511 5.727198 5.743853 4.200853 4.571875 2.684729 1.101903 2.196047 5.955334 7.382249 7.286014 7.523669 6.209847 6.255683 5.521336 6.445439 4.051637 4.146245 5.110280 4.277625 1.818345 0.000000 2.889783 4.545323 2.538888 5.450661 7.740341 8.380080 7.248646 7.599535 5.795028 6.694222 4.370770 2.160156 1.105708 7.063680 8.628011 9.125316 9.050368 7.981292 7.520440 7.136382 8.424725 5.180298 5.896248 7.338592 6.544258 3.113322 2.547868 0.000000 3.106315 5.419217 3.539538 5.574723 7.638086 8.513215 6.875380 7.975684 5.462061 6.953866 4.843644 2.197520 1.104567 7.078061 8.421675 9.144253 9.284853 7.590976 6.916914 7.698410 8.892888 4.743625 5.357236 7.386985 7.009412 2.549267 3.122754 1.793990 0.000000 3.836713 5.273826 4.075611 5.822506 8.357424 8.966141 7.570038 8.159163 6.040300 6.984117 4.995927 2.171868 1.105773 7.879167 9.272050 9.541632 9.784991 8.124657 7.816617 7.908567 8.925489 5.593893 5.806872 7.410800 6.769167 2.660529 2.518035 1.791577 1.792129 0.000000 1.3288957 0.3685546 0.3447655 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= 169 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6264 LenP2D= 20456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.49D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -954.958952977498 -954.150331736883 0.808621240614 -955.006823885551 -0.856492148668 -955.410815649458 -0.403991763906 -955.454042438602 -0.043226789144 -955.488475066305 -0.034432627704 -955.493850111664 -0.005375045359 -955.495193021603 -0.001342909939 -955.495209977458 -0.000016955855 -955.495216948665 -0.000006971207 -955.495358826487 -0.000141877823 -955.495358866379 -0.000000039892 -955.495358992521 -0.000000126143 -955.495359116704 -0.000000124182 -955.495359155236 -0.000000038532 -955.495359157431 -0.000000002195 -955.495359157683 -0.000000000252 -955.495359157689 -0.000000000007 -955.495359157676 0.000000000014 -955.495359158 19 9.529963640896e+02 -4.219011176857e+03 1.323988668045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85509922e+00 2.20770129e+00 -1.16486169e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.061610625 0.124687867 0.010272509 0.001053277 -0.042076637 -0.010004864 -0.082444457 -0.102893893 0.056308367 -0.018134006 -0.009825008 0.007775694 0.008795479 0.002714967 -0.002278219 0.003193067 -0.003883086 0.005715483 -0.003199955 -0.001447433 0.002641798 0.010301988 -0.000835161 -0.001459648 -0.010177053 0.009467911 -0.002228041 -0.004742539 -0.012120968 -0.002376347 0.052775263 0.009952936 -0.026845745 -0.014577199 0.011374332 -0.039132337 -0.004056414 0.002242700 0.006330241 -0.004506996 -0.001590254 0.005918248 0.004888165 0.004030050 0.003639653 0.003594743 0.003078902 -0.006366042 0.005768767 -0.002917321 0.003936990 0.003626324 -0.000408346 -0.005885887 -0.004074655 0.006180499 0.000368965 -0.005500873 -0.002827649 0.002768036 0.002339192 -0.006632428 -0.002912290 -0.003089846 0.001481081 0.006919430 -0.003676453 0.010841581 -0.004835251 0.004868210 0.005092726 -0.003537144 -0.006610781 -0.002715167 -0.001083480 0.006834372 0.002946910 -0.003270037 0.001826237 -0.008052937 -0.000904247 -0.003908349 -0.003701755 0.002591221 -0.000049606 0.006457735 0.003385135 -0.002726525 0.001377848 -0.005452191 0.124687867 0.023470931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.540715674133 -955.540734348943 -0.000018674811 -955.540722198212 0.000012150731 -955.540735147318 -0.000012949106 -955.540735739791 -0.000000592473 -955.540735745680 -0.000000005889 -955.540735753366 -0.000000007687 -955.540735753722 -0.000000000355 -955.540735753762 -0.000000000040 -955.540735753723 0.000000000039 -955.540735754 10 9.516595424188e+02 -4.169260891474e+03 1.300211899305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.165355 -18.765995 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 30 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 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1.79561 1.80002 1.79440 0.21081 0.20987 0.21125 0.66539 0.72411 0.64841 0.48655 0.55471 0.46367 1.13256 0.85910 0.98104 0.85831 1.20267 1.05343 1.10904 0.38359 0.20487 0.38836 1.13288 0.85897 0.97663 1.03547 1.08623 1.04312 1.11499 0.45555 0.41928 0.47489 1.15923 0.83107 0.82529 0.66616 0.99098 0.96163 1.11570 0.10705 0.05543 0.32527 1.17430 0.81428 0.72268 0.63891 0.90852 0.86640 0.87944 0.13317 0.07635 0.14400 1.17432 0.81426 0.72504 0.61981 0.87954 0.86861 0.90176 0.15681 0.08678 0.16630 1.17431 0.81423 0.72502 0.62595 0.85346 0.90567 0.89581 0.08501 0.17707 0.15132 1.17430 0.81424 0.72625 0.61478 0.88286 0.88662 0.88980 0.10029 0.14251 0.14630 1.17433 0.81423 0.73355 0.63546 0.91695 0.75919 0.95367 0.12398 0.06431 0.22024 1.17434 0.81422 0.73561 0.64451 0.84635 0.89549 0.88543 0.11353 0.14058 0.14158 1.17464 0.81409 0.77947 0.46262 0.82882 0.85028 0.76080 0.12616 0.10057 0.15843 1.17443 0.81417 0.72704 0.73096 0.85322 0.94959 0.80333 0.11325 0.23494 0.14602 1.17422 0.81440 0.72347 0.68768 0.84836 0.93773 0.93067 0.11172 0.20845 0.21995 0.51155 0.27904 0.51457 0.28509 0.51378 0.29700 0.51407 0.27170 0.51460 0.28075 0.51281 0.26278 0.51137 0.24666 0.51215 0.28108 0.51411 0.24854 0.51418 0.25796 0.51478 0.27618 0.51083 0.23800 0.51015 0.25809 0.50750 0.20580 0.50035 0.22414 0.50950 0.27374 0.50695 0.27006 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 S O O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.542731 -0.172975 -0.598013 -0.037817 -0.358055 -0.393219 -0.407838 -0.377953 -0.395900 -0.391632 -0.055894 -0.546949 -0.656659 0.209407 0.200345 0.189225 0.214239 0.204654 0.224408 0.241974 0.206763 0.237349 0.227860 0.209046 0.251174 0.231760 0.286705 0.275510 0.216761 0.222994 0.00000 1.96108438e+00 1.81177351e+00 -1.61709307e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9846 4.6051 -4.1102 7.9339 -85.5393 -88.5803 -90.5891 -8.1643 9.8018 2.2123 2.6970 -0.3441 -2.3529 -8.1643 9.8018 2.2123 43.2525 -31.3032 -29.9991 21.1080 2.1854 -38.4052 30.9859 -13.2906 -7.4049 -4.5103 -3350.8775 -754.4996 -501.2952 54.5596 142.0166 94.8379 -12.0936 76.2973 -10.5128 -685.8805 -683.5538 -200.4477 13.8624 16.1920 25.8916 0 -955.5407358 3.148E-9 2.522E-5 2.0051235,-0.2558326,-1.7492909,-6.0699359,7.2874107,1.6447967 C01 [X(C9H17N1O2S1)] 1.9610844 1.8117735 -1.6170931 @ -0.000126730 -0.000020091 0.000059732 -0.000001785 -0.000064151 -0.000008776 0.000047348 0.000070019 -0.000043880 0.000009078 0.000052472 -0.000003052 -0.000013017 -0.000001591 -0.000006103 -0.000032007 -0.000010454 -0.000012844 0.000025725 0.000006911 0.000009789 0.000036733 0.000008786 0.000050854 -0.000025921 -0.000046169 -0.000010838 -0.000004886 -0.000006646 -0.000047018 0.000058089 0.000000649 -0.000007474 0.000000993 0.000006631 0.000047150 -0.000009821 -0.000002399 -0.000018317 -0.000004013 0.000011519 0.000010456 0.000002597 0.000003951 -0.000006891 0.000006985 0.000003296 0.000000747 -0.000004165 0.000009612 0.000007606 -0.000000258 -0.000001699 -0.000000384 -0.000003193 0.000008162 0.000002169 -0.000005736 -0.000006220 0.000009653 -0.000000994 0.000007575 0.000011828 0.000006642 0.000009148 0.000005363 0.000013377 -0.000008625 -0.000003513 -0.000001292 0.000000711 0.000009598 0.000013172 -0.000009577 0.000011977 -0.000004668 -0.000013694 -0.000022241 -0.000001750 -0.000000573 -0.000016553 0.000007187 0.000002669 -0.000010488 0.000008410 -0.000009157 -0.000006854 0.000003900 -0.000001065 -0.000011695 186.16679999999997 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092340 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28524.inp" -scrdir="/scratch/" chk=000092340-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092340 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000363 0.000110 0.094082 0.031330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.8486956058 172 392 172 55 55 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 30 30 30 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867118 0.000000 1.663626 3.072072 0.000000 2.968015 2.347546 4.156382 0.000000 4.869293 4.733880 5.930392 2.962496 0.000000 5.623925 4.630582 6.518536 3.190370 1.551381 0.000000 4.506125 4.775059 5.890574 2.537190 1.551260 2.594015 0.000000 5.087691 3.419851 5.825914 2.517724 2.621521 1.545923 3.251483 0.000000 3.195470 3.697142 4.696850 1.483531 2.613959 3.430665 1.550368 3.405251 0.000000 4.377322 2.829624 5.356898 1.495340 3.114897 2.604200 2.976367 1.546634 2.566116 0.000000 2.095310 1.245859 2.943643 1.368109 3.914317 4.141746 3.722612 3.236289 2.518588 2.441428 0.000000 1.972895 3.467040 2.850700 3.674785 6.201942 6.799429 5.468779 6.054579 3.935091 4.921258 2.919560 0.000000 2.834319 4.660387 3.110824 5.143398 7.503861 8.197973 6.806322 7.479944 5.311337 6.418749 4.271102 1.526751 0.000000 4.185480 4.256436 5.067957 2.883745 1.108613 2.194869 2.193235 2.851988 2.715656 3.365333 3.472937 5.758178 6.951499 0.000000 5.741695 5.806996 6.782619 4.046083 1.107041 2.167493 2.174039 3.538378 3.497521 4.166963 4.980599 7.144097 8.386403 1.774038 0.000000 6.406129 5.400294 7.433433 3.742451 2.170248 1.110273 2.775129 2.180332 3.809521 2.937756 4.875904 7.389386 8.840507 3.095068 2.518723 0.000000 6.290532 5.212721 6.990995 4.113337 2.179883 1.107739 3.528173 2.165498 4.412064 3.531533 4.873465 7.628547 8.970690 2.566280 2.416181 1.773990 0.000000 5.353576 5.275135 6.765787 2.983907 2.179545 2.670967 1.107697 3.331531 2.194887 2.966898 4.316829 6.057651 7.465335 3.080175 2.658175 2.403869 3.677308 0.000000 4.833620 5.628175 6.276905 3.431801 2.194184 3.498136 1.107393 4.321338 2.144377 4.058647 4.489787 5.816324 7.023264 2.694948 2.358560 3.619992 4.295569 1.767891 0.000000 4.689758 2.891536 5.148499 2.681348 2.971475 2.193407 3.795781 1.106552 3.737200 2.158259 2.931536 5.850678 7.171439 2.777520 3.885043 3.095358 2.459232 4.137548 4.792672 0.000000 6.061108 4.040502 6.703784 3.444918 3.551503 2.176101 4.179216 1.108242 4.391799 2.165057 4.096170 6.883678 8.321324 3.881685 4.335314 2.445956 2.515323 4.041049 5.253871 1.773616 0.000000 2.510751 3.842116 4.053164 2.102680 3.004732 4.094834 2.173985 4.129553 1.103602 3.447544 2.605158 3.548179 4.742864 2.753406 3.765169 4.632512 4.939315 3.070383 2.353529 4.214802 5.189518 0.000000 3.664233 4.253596 5.262595 2.131299 3.537902 4.241295 2.183978 4.148354 1.109456 3.020133 3.116939 3.857046 5.230468 3.790916 4.332552 4.395842 5.292806 2.412205 2.561073 4.613366 5.009239 1.785088 0.000000 5.057098 3.826818 6.223018 2.118809 3.299628 2.815066 2.816103 2.205989 2.648286 1.105643 3.301609 5.392848 6.918052 3.846464 4.228502 2.728884 3.850583 2.416514 3.849955 3.091957 2.601096 3.706819 2.783875 0.000000 4.599655 2.489670 5.377921 2.106234 4.175688 3.536795 4.044040 2.182518 3.403805 1.103743 2.543024 4.860084 6.323934 4.307939 5.235683 3.854842 4.336103 4.004305 5.104260 2.531226 2.419818 4.197797 3.704401 1.790848 0.000000 2.509452 3.996174 3.766280 3.558302 5.996137 6.663199 5.022064 6.052918 3.501705 4.792162 3.215534 1.103562 2.228906 5.720640 6.895783 7.116057 7.587143 5.506612 5.284064 6.042668 6.890223 3.215427 3.152434 5.044762 4.852623 0.000000 2.487504 2.885700 3.052747 3.566807 6.359300 6.707511 5.727198 5.743853 4.200853 4.571875 2.684729 1.101902 2.196046 5.955334 7.382249 7.286014 7.523669 6.209847 6.255683 5.521336 6.445439 4.051636 4.146245 5.110280 4.277625 1.818344 0.000000 2.889783 4.545324 2.538888 5.450661 7.740342 8.380080 7.248647 7.599535 5.795029 6.694222 4.370770 2.160156 1.105708 7.063680 8.628011 9.125317 9.050369 7.981292 7.520439 7.136382 8.424725 5.180298 5.896249 7.338592 6.544258 3.113322 2.547868 0.000000 3.106315 5.419218 3.539538 5.574723 7.638086 8.513214 6.875381 7.975684 5.462061 6.953866 4.843644 2.197520 1.104567 7.078061 8.421676 9.144254 9.284853 7.590976 6.916914 7.698411 8.892888 4.743625 5.357236 7.386985 7.009412 2.549267 3.122753 1.793990 0.000000 3.836713 5.273827 4.075611 5.822506 8.357425 8.966141 7.570039 8.159164 6.040301 6.984117 4.995927 2.171868 1.105774 7.879167 9.272050 9.541633 9.784992 8.124657 7.816617 7.908567 8.925489 5.593893 5.806873 7.410800 6.769167 2.660530 2.518035 1.791577 1.792129 0.000000 C9H17NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,5,6,7,8,9,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1,12.1,13.3/rA:30S3O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s6;s4s7;s4s8;s1s2s4;s1;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3288956 0.3685546 0.3447655 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= 6786 NPrTT= 33219 LenC2= 6264 LenP2D= 20456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.49D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -954.980493868278 -953.801358034115 1.179135834164 -954.656276481780 -0.854918447665 -952.520438914542 2.135837567238 -955.474415986273 -2.953977071732 -955.509241262346 -0.034825276073 -955.535325020675 -0.026083758329 -955.539222588608 -0.003897567933 -955.539878956202 -0.000656367594 -955.540362653164 -0.000483696962 -955.540545564939 -0.000182911775 -955.540562308621 -0.000016743682 -955.540563883988 -0.000001575367 -955.540715588423 -0.000151704435 -955.540715734233 -0.000000145810 -955.540715593971 0.000000140263 -955.540715765865 -0.000000171894 -955.540715773132 -0.000000007268 -955.540715773438 -0.000000000305 -955.540715773813 -0.000000000375 -955.540715773823 -0.000000000010 -955.540715773829 -0.000000000006 -955.540715774 22 9.516597264648e+02 -4.169261295843e+03 1.300212157999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 2.65D+02 7.37D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 1.87D+02 3.11D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 9.16D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 2.97D-04 1.72D-03. 45 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 2.60D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 2.11D-12 1.54D-07. 1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 4.74D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.954 -3.385 120.795 6.061 4.565 113.343 273.360 2.744 244.896 50.330 22.120 245.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.300S 2017-06-20T03:01:13.000+02:00 -88.16535 -18.76599 -18.71839 -14.05810 -10.01332 -9.95732 -9.94786 -9.92880 -9.91826 -9.90768 -9.90657 -9.90559 -9.89053 -7.76235 -5.78301 -5.78035 -5.77598 -0.97635 -0.88057 -0.86266 -0.74232 -0.72400 -0.70875 -0.66129 -0.63057 -0.61612 -0.57386 -0.54124 -0.52431 -0.49875 -0.46464 -0.44046 -0.42873 -0.41680 -0.41051 -0.40153 -0.39164 -0.38368 -0.37793 -0.37573 -0.35707 -0.34288 -0.34043 -0.33164 -0.32468 -0.31763 -0.31132 -0.30065 -0.29697 -0.29407 -0.29024 -0.24804 -0.22646 -0.18621 -0.17024 -0.04912 -0.03656 -0.00882 0.00035 0.06349 0.07259 0.07761 0.08246 0.09157 0.09909 0.10567 0.11062 0.11918 0.12136 0.13719 0.14514 0.14959 0.15747 0.16398 0.16869 0.17148 0.18303 0.18583 0.18984 0.19463 0.19884 0.21204 0.22129 0.23092 0.23963 0.26153 0.26637 0.27158 0.27482 0.27992 0.28562 0.29125 0.30065 0.30589 0.31819 0.32595 0.33671 0.35622 0.35692 0.37062 0.37382 0.40391 0.40885 0.42044 0.44301 0.45255 0.46990 0.48032 0.49380 0.49961 0.52591 0.53438 0.58943 0.60190 0.62877 0.64079 0.66412 0.69310 0.69999 0.72418 0.74672 0.77724 0.79254 0.80574 0.84956 0.85611 0.88759 0.89885 0.91271 0.92001 0.96139 0.96854 0.97926 0.99244 1.01281 1.04399 1.06706 1.08237 1.09221 1.09972 1.11215 1.12153 1.13282 1.13606 1.15706 1.16487 1.16825 1.23159 1.26111 1.32438 1.36804 1.41088 1.44063 1.50938 1.68896 5.11411 5.14103 5.21489 7.47349 22.40491 22.45516 22.51497 22.52673 22.57271 22.62708 22.63485 22.65373 22.66444 31.47338 41.44611 41.53333 191.72125 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 S O O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.542621 -0.172993 -0.597968 -0.037768 -0.358280 -0.393462 -0.407495 -0.378007 -0.396135 -0.391339 -0.055850 -0.546867 -0.656629 0.209488 0.200381 0.189301 0.214289 0.204595 0.224351 0.242001 0.206794 0.237367 0.227875 0.208961 0.251115 0.231749 0.286674 0.275494 0.216750 0.222988 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 O O N C C C C C C C C C 0.542621 -0.172993 -0.597968 -0.037768 0.051588 0.010128 0.021452 0.070787 0.069108 0.068737 -0.055850 -0.028444 0.058603 0.00000 -1.88068138e+00 -1.82617029e+00 -1.69479429e+00 1.74954159e+02 -3.38543571e+00 1.20795219e+02 6.06139343e+00 4.56510074e+00 1.13342889e+02 -14.2312 -5.5728 -3.9871 -0.0006 0.0006 0.0020 19.7054 36.0726 54.9197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3350 36.0659 54.7247 56.2557 116.3714 121.5595 166.9151 181.7880 207.4408 213.2489 242.7193 273.9262 296.9898 304.5439 345.8983 375.3908 403.9116 407.3407 482.5129 487.5843 519.7763 585.1353 632.2679 743.7238 780.5645 791.8650 809.9935 824.2428 866.0529 873.3273 889.1002 966.4219 974.7592 984.6795 1001.0548 1022.5343 1059.0127 1063.8624 1094.1736 1120.5588 1136.9474 1168.6921 1189.3805 1229.2787 1236.3475 1239.6018 1246.9105 1265.1282 1287.8454 1334.7306 1336.1646 1341.5087 1351.1636 1357.7177 1364.8914 1378.8544 1390.9143 1423.0288 1457.2900 1460.3943 1463.7393 1466.5559 1469.9870 1476.6542 1483.1418 1485.5154 1690.2852 2963.3404 2964.9226 2979.3128 2979.4293 2986.0363 2986.8435 3009.2547 3024.8912 3026.5896 3033.5970 3038.1347 3051.1438 3062.3644 3075.2743 3078.3358 3081.8571 3120.9871 4.4662 3.8503 4.3039 2.1144 3.6686 5.4476 3.7285 2.7350 4.1718 1.9270 1.6200 4.2023 1.9324 3.4370 2.6372 3.7711 5.9701 2.7993 3.2020 1.9937 3.3803 8.0279 3.0341 2.6593 1.2973 2.3093 1.5001 6.3541 2.5052 1.9623 1.7852 2.1547 1.4281 1.9238 1.8097 1.2776 2.8080 2.1104 1.9491 2.0943 1.6469 3.1344 1.1532 1.2971 1.3196 1.3432 1.4103 1.3432 1.2051 1.3034 1.4845 1.3874 1.4118 1.3771 1.3598 1.6798 1.1893 1.1064 1.0882 1.0829 1.0379 1.0814 1.0900 1.0772 1.0862 1.0503 10.8059 1.0627 1.0653 1.0619 1.0353 1.0635 1.0625 1.0630 1.0965 1.0571 1.0988 1.1006 1.0996 1.0969 1.0984 1.1043 1.1010 1.1091 0.0009 0.0030 0.0076 0.0039 0.0293 0.0474 0.0612 0.0533 0.1058 0.0516 0.0562 0.1858 0.1004 0.1878 0.1859 0.3131 0.5739 0.2737 0.4392 0.2793 0.5381 1.6194 0.7146 0.8666 0.4657 0.8532 0.5799 2.5434 1.1071 0.8818 0.8315 1.1857 0.7995 1.0990 1.0685 0.7870 1.8554 1.4073 1.3749 1.5494 1.2543 2.5223 0.9611 1.1548 1.1884 1.2160 1.2919 1.2667 1.1776 1.3681 1.5615 1.4711 1.5186 1.4957 1.4925 1.8817 1.3556 1.3200 1.3616 1.3607 1.3102 1.3703 1.3877 1.3839 1.4078 1.3655 18.1899 5.4982 5.5178 5.5536 5.4147 5.5868 5.5847 5.6715 5.9115 5.7054 5.9578 5.9856 6.0313 6.0607 6.1202 6.1657 6.1611 6.3651 2.2799 0.7420 1.6410 1.5031 2.3640 0.7276 0.0882 0.9600 1.1788 7.6887 0.1507 8.5780 1.4251 0.6847 2.4237 0.9936 5.4369 2.4820 6.3237 0.9421 7.0486 10.5815 22.3601 13.0866 10.4460 13.0315 9.2241 53.8097 5.4224 5.7146 8.8019 7.5650 27.0171 6.1402 10.8347 2.2750 3.6860 7.6673 16.8312 48.6313 62.8171 68.0288 9.4842 15.8834 9.7767 34.8846 31.0205 1.9902 16.0254 0.5414 17.6268 0.2801 0.6233 3.9299 0.1008 46.1970 28.6730 2.1613 30.4050 3.5474 14.7983 1.6501 15.7172 17.5911 11.1746 14.0991 230.5511 37.3340 19.1875 23.3295 32.3080 42.2711 27.1926 30.9578 46.1104 13.4845 16.8321 51.2265 60.5208 32.7836 9.6292 14.0893 12.5160 17.5692 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 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