Gaussian 09 GINC-KIMIK2030 CBGUSER 000210688 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.27519999999987 0 1 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13946.inp" -scrdir="/scratch/" chk=000210688.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 10 10 7 7 9 10 6 7 18 8 19 20 12 21 22 11 23 24 13 14 25 26 27 15 28 16 29 17 30 17 31 32 1.826 1.779 1.6153 1.2056 1.4437 1.4949 1.3841 1.524 1.5172 1.1212 1.5349 1.1102 1.1143 1.5263 1.1082 1.109 1.5088 1.1183 1.1164 1.4032 1.4012 1.0964 1.0966 1.0968 1.3965 1.0925 1.3983 1.0906 1.3993 1.0887 1.3982 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 7 7 9 1 1 1 6 6 7 5 5 5 8 8 19 3 3 4 6 6 6 12 12 21 4 4 4 11 11 23 1 1 2 9 9 13 8 8 8 25 25 26 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 9 10 10 6 7 18 7 18 18 8 19 20 19 20 20 4 5 5 12 21 22 21 22 22 11 23 24 23 24 24 2 4 4 13 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 95.2782 119.3908 117.9491 122.5506 110.7063 105.8065 108.8395 111.7772 110.6553 108.8985 112.1645 110.8916 108.875 109.8675 109.5335 105.2666 121.1656 126.9672 111.866 111.1239 110.2045 110.2868 109.6407 109.472 105.9805 110.619 107.8493 109.3237 110.6692 111.5787 106.6524 122.8811 109.0714 128.0329 119.6524 120.368 119.9789 111.8964 111.7852 111.0592 107.4196 107.2457 107.1784 119.9289 119.8388 120.2314 119.8368 120.2393 119.9227 120.1055 119.8846 120.0099 120.1903 119.781 120.0285 119.9577 120.0067 120.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 10 5 5 9 9 10 10 7 7 7 10 10 10 7 7 9 9 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 23 23 24 24 9 9 14 14 9 9 13 13 11 11 28 28 11 11 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 10 10 7 7 7 7 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 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 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 2 4 3 5 3 5 11 23 24 11 23 24 1 2 1 2 8 19 20 8 19 20 8 19 20 3 4 3 4 3 4 12 21 22 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 122.8618 1.5824 -115.3067 179.9548 -1.3349 4.6461 -175.7174 -179.06 0.5765 84.5777 -36.5776 -152.1687 -91.5382 147.3065 31.7155 0.6635 179.2884 176.8325 -4.5426 71.7576 -51.4913 -166.8545 -170.5587 66.1924 -49.1708 -49.0015 -172.2503 72.3865 178.1474 -1.4633 57.5627 -122.0481 -65.0032 115.3861 176.5441 54.7987 -61.868 -59.6331 178.6216 61.9549 55.5349 -66.2105 177.1228 -60.3875 60.1496 179.801 61.686 -177.7769 -58.1255 177.5499 -61.9131 57.7383 -82.1107 98.1927 37.3591 -142.3375 155.9509 -23.7457 -179.2183 1.1442 0.4795 -179.1581 179.2233 -1.1875 -0.4723 179.1169 -0.1623 179.8589 179.4738 -0.505 0.1488 179.9956 -179.4418 0.405 -0.1614 179.9375 179.8174 -0.0837 0.1683 -179.9307 -179.6781 0.223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8636 LenP2D= 27125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00354 0.00427 0.00446 0.00546 0.00812 0.01025 0.01453 0.01497 0.02038 0.02068 0.02095 0.02103 0.02107 0.02111 0.02112 0.02118 0.02929 0.03511 0.03584 0.04254 0.04680 0.04809 0.04846 0.05530 0.05538 0.05694 0.06265 0.06892 0.08035 0.08245 0.08378 0.10112 0.12136 0.12234 0.13245 0.15819 0.15919 0.15995 0.16000 0.16000 0.16000 0.16002 0.16008 0.16054 0.18283 0.21901 0.21954 0.22001 0.22040 0.22108 0.22524 0.23692 0.24121 0.25003 0.25040 0.25677 0.26326 0.29002 0.29665 0.29835 0.30022 0.30490 0.31538 0.31840 0.32054 0.32124 0.32525 0.32638 0.32739 0.32803 0.33217 0.34050 0.34069 0.34196 0.34781 0.34835 0.34947 0.34977 0.35100 0.37310 0.41739 0.41940 0.44940 0.45531 0.45842 0.45964 0.46540 0.47850 0.92008 RFO step: Lambda=-8.90749387D-07. 1 2 3 0.00163775 0.00000169 0.00000000 0.00000167 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.60168 3.44855 3.18257 2.37625 2.67371 2.82965 2.64842 2.91679 2.89118 2.08881 2.91772 2.09215 2.09455 2.91601 2.09598 2.09497 2.88161 2.08546 2.08394 2.68145 2.68003 2.08996 2.08978 2.08756 2.66934 2.07099 2.66996 2.07088 2.67299 2.07057 2.67254 2.07053 2.07089 1.60917 2.07896 2.06697 2.13723 1.96745 1.84742 1.86692 1.96058 1.92437 1.89239 1.97473 1.90820 1.86866 1.92162 1.91702 1.87006 2.15245 2.15619 1.97441 1.95605 1.90645 1.91308 1.91367 1.91115 1.86100 1.97203 1.84423 1.85185 1.93168 1.94186 1.91812 2.14025 1.92646 2.21641 2.09852 2.10278 2.08176 1.93920 1.93923 1.94028 1.88042 1.88146 1.88059 2.10007 2.08215 2.10093 2.10038 2.08344 2.09933 2.09711 2.09122 2.09485 2.09694 2.09142 2.09482 2.09009 2.09658 2.09651 2.14468 -0.00509 -2.02053 -3.11182 0.01761 0.03599 -3.12268 -3.10035 0.02416 1.50015 -0.61439 -2.65074 -1.64691 2.52173 0.48538 -0.02765 3.10112 3.11938 -0.03503 1.16598 -0.98243 -3.00274 -3.03182 1.10295 -0.91736 -0.91901 -3.06742 1.19545 3.11592 -0.00855 0.96181 -2.16266 -1.16927 1.98945 3.11465 0.99032 -1.04280 -1.02756 3.13129 1.09817 1.02774 -1.09659 -3.12971 -1.03586 1.05755 -3.13129 1.08433 -3.10545 -1.01110 3.12048 -1.06930 1.02505 -1.54027 1.61824 0.52395 -2.60072 2.66190 -0.46278 -3.13064 0.01943 -0.00577 -3.13888 3.13151 -0.01818 0.00668 3.14017 0.00208 3.13957 3.13510 -0.01059 -0.00390 3.14147 -3.13732 0.00806 0.00076 3.13892 -3.13672 0.00144 0.00015 -3.13802 3.13795 -0.00021 -0.00003 0.00011 0.00033 -0.00017 0.00021 -0.00010 0.00013 0.00002 0.00013 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00008 -0.00005 -0.00001 0.00002 0.00009 0.00005 0.00004 0.00004 0.00006 0.00001 0.00006 0.00000 0.00003 0.00003 0.00006 0.00003 0.00003 0.00004 -0.00010 -0.00004 0.00015 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00018 -0.00010 -0.00002 -0.00006 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00005 0.00007 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00001 0.00002 -0.00006 -0.00002 0.00000 -0.00008 0.00005 -0.00007 0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00040 0.00073 0.00054 0.00015 -0.00004 -0.00017 -0.00022 0.00035 0.00004 0.00003 0.00005 -0.00004 -0.00009 0.00008 0.00000 -0.00002 0.00010 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00013 0.00011 -0.00007 -0.00004 0.00026 0.00012 0.00024 -0.00023 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0.00055 0.00047 0.00014 0.00008 0.00034 0.00028 -0.00005 0.00006 0.00003 0.00014 -0.00007 -0.00017 0.00000 -0.00011 -0.00003 -0.00032 -0.00002 -0.00040 0.00066 -0.00008 0.00045 -0.00028 0.00034 -0.00002 -0.00002 0.00012 0.00003 -0.00007 0.00006 0.00004 0.00013 -0.00010 -0.00003 0.00001 0.00019 0.00013 0.00012 0.00011 0.00013 -0.00003 0.00009 0.00002 0.00005 0.00006 0.00011 0.00007 0.00007 0.00015 -0.00027 -0.00011 0.00037 0.00010 0.00012 -0.00019 0.00018 -0.00003 -0.00021 0.00013 0.00001 0.00024 -0.00003 -0.00016 -0.00020 -0.00008 0.00035 -0.00027 0.00004 -0.00007 -0.00001 0.00010 0.00005 -0.00012 0.00057 -0.00012 0.00001 -0.00011 0.00001 -0.00039 0.00017 0.00005 -0.00021 0.00005 0.00007 -0.00013 0.00001 0.00009 -0.00003 -0.00001 -0.00002 -0.00004 0.00009 -0.00006 -0.00003 0.00006 -0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00012 -0.00049 -0.00022 0.00045 0.00148 0.00076 0.00067 0.00197 0.00189 -0.00083 -0.00096 -0.00046 -0.00210 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0.00001 0.00034 0.00013 -0.00028 -0.00007 -0.00029 -0.00008 3.60125 3.44896 3.18310 2.37600 2.67433 2.82941 2.64865 2.91686 2.89156 2.08882 2.91776 2.09224 2.09448 2.91603 2.09604 2.09499 2.88184 2.08536 2.08390 2.68150 2.68020 2.09009 2.08991 2.08767 2.66944 2.07100 2.67006 2.07089 2.67305 2.07065 2.67263 2.07060 2.07097 1.60919 2.07880 2.06679 2.13757 1.96780 1.84766 1.86698 1.96053 1.92419 1.89197 1.97467 1.90809 1.86866 1.92159 1.91703 1.87027 2.15245 2.15637 1.97422 1.95612 1.90632 1.91297 1.91377 1.91124 1.86097 1.97286 1.84384 1.85199 1.93131 1.94176 1.91800 2.14037 1.92648 2.21629 2.09856 2.10292 2.08157 1.93915 1.93926 1.94026 1.88041 1.88152 1.88061 2.10019 2.08210 2.10087 2.10049 2.08338 2.09929 2.09714 2.09119 2.09485 2.09695 2.09140 2.09484 2.09001 2.09661 2.09656 2.14327 -0.00682 -2.02192 -3.11203 0.02056 0.03705 -3.12205 -3.09769 0.02640 1.49933 -0.61499 -2.65109 -1.64941 2.51946 0.48336 -0.03124 3.10087 3.11745 -0.03363 1.16705 -0.98120 -3.00170 -3.03023 1.10470 -0.91579 -0.91811 -3.06637 1.19632 3.11567 -0.00838 0.96098 -2.16306 -1.16954 1.98961 3.11396 0.98954 -1.04340 -1.02845 3.13032 1.09737 1.02709 -1.09733 -3.13027 -1.03618 1.05720 -3.13162 1.08396 -3.10585 -1.01148 3.12019 -1.06962 1.02475 -1.53971 1.61931 0.52431 -2.59985 2.66178 -0.46238 -3.13067 0.01934 -0.00630 -3.13947 3.13148 -0.01782 0.00715 3.14103 0.00226 3.13965 3.13534 -0.01046 -0.00397 3.14141 -3.13779 0.00760 0.00099 3.13894 -3.13639 0.00156 -0.00013 -3.13809 3.13766 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000051 0.006087 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287284e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 10 10 7 7 9 10 6 7 18 8 19 20 12 21 22 11 23 24 13 14 25 26 27 15 28 16 29 17 30 17 31 32 1.9059 1.8249 1.6841 1.2575 1.4149 1.4974 1.4015 1.5435 1.5299 1.1053 1.544 1.1071 1.1084 1.5431 1.1091 1.1086 1.5249 1.1036 1.1028 1.419 1.4182 1.106 1.1059 1.1047 1.4126 1.0959 1.4129 1.0959 1.4145 1.0957 1.4142 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 7 7 9 1 1 1 6 6 7 5 5 5 8 8 19 3 3 4 6 6 6 12 12 21 4 4 4 11 11 23 1 1 2 9 9 13 8 8 8 25 25 26 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 9 10 10 6 7 18 7 18 18 8 19 20 19 20 20 4 5 5 12 21 22 21 22 22 11 23 24 23 24 24 2 4 4 13 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 92.1989 119.1158 118.4289 122.4545 112.7265 105.8491 106.9667 112.3331 110.2583 108.4261 113.1434 109.3315 107.0666 110.1008 109.8374 107.1467 123.3263 123.5404 113.1256 112.0734 109.2317 109.6115 109.6452 109.5006 106.6277 112.9889 105.6667 106.1034 110.6769 111.2604 109.8999 122.6271 110.3779 126.9908 120.2366 120.4804 119.2761 111.1082 111.1099 111.1701 107.74 107.8 107.7499 120.3252 119.2986 120.3745 120.3431 119.3724 120.2829 120.1558 119.8178 120.0259 120.1457 119.8296 120.0243 119.7532 120.1251 120.1214 -DE/DX = 0.0|-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 = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 5 5 9 9 10 10 7 7 7 10 10 10 7 7 9 9 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 23 23 24 24 9 9 14 14 9 9 13 13 11 11 28 28 11 11 29 29 13 13 30 30 14 14 31 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 10 10 7 7 7 7 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 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 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 18 2 4 3 5 3 5 11 23 24 11 23 24 1 2 1 2 8 19 20 8 19 20 8 19 20 3 4 3 4 3 4 12 21 22 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 122.8814 -0.2916 -115.7681 -178.2943 1.0092 2.0623 -178.9164 -177.6367 1.3845 85.9525 -35.2017 -151.876 -94.3612 144.4846 27.8103 -1.5844 177.6812 178.7272 -2.0072 66.806 -56.2892 -172.0444 -173.7106 63.1942 -52.561 -52.6552 -175.7503 68.4944 178.5292 -0.4896 55.1078 -123.911 -66.994 113.9872 178.4562 56.741 -59.7481 -58.8751 179.4098 62.9206 58.8851 -62.8301 -179.3192 -59.3504 60.593 -179.4098 62.1275 -177.9292 -57.9319 178.7904 -61.2662 58.7311 -88.2509 92.7185 30.0203 -149.0102 152.5154 -26.5152 -179.3727 1.1134 -0.3305 -179.8444 179.4224 -1.0419 0.3826 179.9183 0.1192 179.8844 179.6278 -0.607 -0.2235 179.993 -179.755 0.4615 0.0436 179.847 -179.7211 0.0823 0.0083 -179.7951 179.7914 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.27519999999987 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982312 0.000000 3.860501 4.998328 0.000000 2.586486 2.698140 2.310689 0.000000 1.826030 4.248990 2.440388 2.453154 0.000000 2.761307 5.288129 3.057962 3.560413 1.523984 0.000000 2.673151 3.978585 1.205599 1.443714 1.517244 2.517983 0.000000 3.312630 6.185864 4.458484 4.856643 2.538429 1.534946 3.881332 0.000000 4.039401 3.185237 2.815879 1.494852 3.854559 4.870069 2.537157 6.258960 0.000000 1.779017 1.615281 3.529891 1.384140 2.664013 3.782104 2.423492 4.790142 2.525261 0.000000 4.754400 3.837128 3.397072 2.469767 4.526775 5.768776 3.274072 7.054350 1.508845 3.334963 0.000000 4.680807 7.416697 5.412799 6.052536 3.886591 2.524700 5.032690 1.526261 7.371207 6.063735 8.290177 0.000000 5.393288 5.081034 3.182949 3.228965 4.731556 5.925008 3.460739 7.181966 2.518043 4.294318 1.403208 8.380557 0.000000 5.297943 3.742991 4.724136 3.380621 5.467421 6.810701 4.414081 7.990704 2.525389 3.782735 1.401189 9.308290 2.428422 0.000000 6.406885 6.013480 4.415006 4.478748 5.805589 7.074842 4.689885 8.217425 3.802654 5.378717 2.423775 9.470633 1.396527 2.800139 0.000000 6.327666 4.938784 5.626095 4.589634 6.418571 7.830471 5.430408 8.931855 3.808066 4.981525 2.422404 10.299439 2.798046 1.398268 2.422233 0.000000 6.823035 5.955928 5.501660 5.039532 6.567776 7.949096 5.547120 9.036601 4.307300 5.669321 2.798533 10.375653 2.422583 2.424134 1.399346 1.398204 0.000000 2.431795 4.906330 2.824444 3.160070 1.121171 2.187461 2.158933 2.721652 4.460094 3.376646 4.802751 4.144322 4.771400 5.689955 5.641075 6.435125 6.416292 0.000000 2.892933 5.042945 3.421677 3.565067 2.182128 1.110178 2.836420 2.178714 4.797062 3.692175 5.925474 2.770731 6.272781 6.940613 7.525586 8.090182 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S 0.74108 1.22728 0.97843 1.00683 1.08862 0.84879 1.79775 1.79301 1.80534 0.21037 0.21149 0.20935 0.69845 0.63523 0.79354 0.51437 0.35822 0.72562 0.74102 1.22739 0.97717 1.00889 1.07042 0.85566 1.80195 1.79520 1.80068 0.21077 0.21221 0.21122 0.73883 0.64941 0.71843 0.68266 0.38532 0.74914 1.13244 0.85920 0.97373 0.83960 1.21359 1.11435 1.08507 0.38742 0.22536 0.34229 1.15929 0.83091 0.83465 0.67780 1.00929 0.97747 1.07598 0.19629 -0.04604 0.32448 1.17427 0.81396 0.70908 0.81047 0.90486 0.82545 0.92249 0.10947 0.11267 0.29045 1.17429 0.81422 0.72602 0.59945 0.83705 0.93272 0.89254 0.00788 0.21363 0.12972 1.17451 0.81389 0.79447 0.19162 0.84890 0.85246 0.79836 0.07417 0.02538 0.09721 1.17427 0.81428 0.72438 0.60718 0.85988 0.92130 0.88385 0.04545 0.17450 0.13531 1.17428 0.81416 0.72695 0.75298 0.78450 0.98191 0.88074 0.05616 0.29011 0.14395 1.17444 0.81412 0.78648 0.63161 0.86783 0.91978 0.80616 0.21845 0.11904 0.26954 1.17436 0.81400 0.75733 0.34777 0.85946 0.92393 0.82155 -0.03981 -0.23410 0.06854 1.17422 0.81435 0.72565 0.67932 0.88583 0.92078 0.91544 0.15758 0.21798 0.21296 1.17436 0.81400 0.75374 0.54863 0.88597 0.92553 0.81814 0.14665 0.12670 0.17864 1.17438 0.81402 0.75519 0.54047 0.86737 0.94154 0.81629 0.09633 0.20866 0.18511 1.17438 0.81411 0.75555 0.51376 0.86906 0.93811 0.81560 0.04893 0.14299 0.17188 1.17439 0.81412 0.75650 0.50965 0.87890 0.92699 0.81596 0.14299 0.04408 0.16746 1.17440 0.81414 0.75663 0.51998 0.88161 0.91606 0.82108 0.16086 -0.01518 0.20714 0.49826 0.18984 0.50878 0.25855 0.50714 0.25660 0.51373 0.28698 0.51287 0.27118 0.50270 0.24494 0.50142 0.23962 0.51404 0.26918 0.51396 0.26663 0.51407 0.25984 0.51422 0.21244 0.51581 0.22493 0.51935 0.24889 0.51907 0.24903 0.51932 0.24701 -1.1978 2.1424 0.4025 2.4873 -100.6871 -126.0763 -113.6265 -3.2024 1.4624 4.3127 12.7762 -12.6130 -0.1632 -3.2024 1.4624 4.3127 57.2607 137.6684 -9.5034 46.9405 39.5112 29.8935 24.6998 36.9457 6.4103 1.2312 -5782.3586 -1798.7301 -493.6744 -66.5262 157.0958 -12.6967 -28.0755 24.7486 -33.3669 -1258.7858 -1071.2948 -374.3572 17.9294 25.5697 -3.3117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.27519999999987 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079081 0.000000 3.979757 5.109670 0.000000 2.659987 2.764205 2.353291 0.000000 1.905927 4.348943 2.459244 2.458234 0.000000 2.878884 5.424003 3.054175 3.597871 1.543499 0.000000 2.750640 4.029950 1.257459 1.414865 1.529946 2.552998 0.000000 3.387171 6.314629 4.485732 4.897042 2.576747 1.543993 3.933806 0.000000 4.112559 3.219716 2.846300 1.497389 3.860439 4.884578 2.511124 6.285772 0.000000 1.824894 1.684146 3.591612 1.401483 2.688810 3.845451 2.419504 4.844172 2.541384 0.000000 4.909935 3.922836 3.460937 2.520113 4.621257 5.855955 3.315054 7.178205 1.524882 3.422821 0.000000 4.779265 7.557716 5.453629 6.115386 3.946217 2.560412 5.109669 1.543088 7.409556 6.137662 8.416128 0.000000 5.680576 5.241328 3.321264 3.358007 4.959580 6.117174 3.621134 7.439428 2.553022 4.474329 1.418962 8.626336 0.000000 5.392771 3.784575 4.777425 3.399624 5.525065 6.878928 4.422144 8.087731 2.555490 3.828957 1.418212 9.414457 2.448053 0.000000 6.723746 6.192654 4.563238 4.614322 6.069109 7.303701 4.865417 8.530767 3.852922 5.578769 2.456173 9.770784 1.412553 2.825765 0.000000 6.482195 5.020694 5.710452 4.644659 6.538774 7.952032 5.487262 9.101004 3.854875 5.075966 2.456028 10.472479 2.825937 1.412883 2.446704 0.000000 7.079837 6.103715 5.625404 5.145395 6.778713 8.142357 5.675019 9.304000 4.364397 5.833792 2.839570 10.637438 2.450209 2.450161 1.414488 1.414247 0.000000 2.466556 4.988683 2.822251 3.135523 1.105348 2.187618 2.152114 2.778720 4.451735 3.376753 4.893822 4.219877 5.024501 5.736657 5.945552 6.557647 6.652797 0.000000 3.024271 5.169957 3.368639 3.578157 2.177033 1.107120 2.822686 2.187366 4.767598 3.747243 5.960385 2.803683 6.385328 6.973699 7.672639 8.168446 8.479251 3.095802 0.000000 3.832653 6.179339 2.712715 3.977041 2.148276 1.108387 2.702885 2.184933 5.063374 4.547976 5.951987 2.800190 5.976326 7.117766 7.143520 8.121869 8.136253 2.542004 1.782637 0.000000 3.759030 6.781162 4.645504 5.250536 2.794811 2.177679 4.184223 1.109145 6.636124 5.259926 7.324161 2.182230 7.438990 8.210293 8.399439 9.088772 9.177504 2.539253 3.098138 2.531791 0.000000 2.938793 5.886201 5.064170 4.965194 2.824127 2.182190 4.271121 1.108610 6.423570 4.595295 7.340533 2.179965 7.779931 8.095317 8.861757 9.139349 9.491126 3.097697 2.541112 3.099893 1.778462 0.000000 4.686966 4.157841 2.479442 2.086272 4.061231 4.812699 2.584558 6.314640 1.103578 3.326093 2.175214 7.273656 2.699851 3.414830 4.086481 4.590497 4.860620 4.703353 4.633521 4.786111 6.706678 6.608709 0.000000 4.374140 2.716559 3.828077 2.091489 4.519452 5.474294 3.342015 6.828013 1.102775 2.614266 2.181949 7.916044 3.429348 2.700653 4.605273 4.092415 4.872159 5.222162 5.179478 5.786172 7.290419 6.829758 1.806233 0.000000 5.437169 8.150425 5.312149 6.385534 4.255882 2.822249 5.226935 2.198513 7.569999 6.635987 8.526582 1.105960 8.571415 9.633175 9.696287 10.645699 10.677292 4.449549 3.159719 2.607884 2.550253 3.107297 7.297404 8.174359 0.000000 4.904017 7.421801 5.690922 6.157409 4.278507 2.832040 5.302921 2.198465 7.390228 6.123538 8.546134 1.105866 8.875880 9.539117 10.105866 10.692582 10.952965 4.792667 2.623161 3.172832 3.108887 2.542163 7.215469 7.771182 1.786451 0.000000 5.406080 8.288585 6.447372 7.028126 4.767053 3.523912 6.051480 2.198336 8.378318 6.926911 9.338077 1.104690 9.552636 10.275344 10.645654 11.297960 11.471022 4.896550 3.821121 3.812347 2.523606 2.526172 8.305684 8.870974 1.786182 1.785538 0.000000 5.717140 5.706793 2.630638 3.394815 4.666106 5.622652 3.280498 6.990699 2.747153 4.691773 2.176346 8.056819 1.095923 3.438676 2.182176 3.921834 3.445342 4.751731 5.908486 5.310843 6.996515 7.468419 2.493112 3.753002 7.886423 8.316383 9.016455 0.000000 5.201752 3.044763 5.276652 3.469495 5.683827 7.013728 4.711766 8.169971 2.752809 3.539593 2.176427 9.495085 3.439250 1.095864 3.921614 2.181445 3.444614 6.015598 6.990888 7.397885 8.389406 8.042816 3.738386 2.484765 9.823423 9.531679 10.331610 4.340382 0.000000 7.468129 7.208656 4.932933 5.418358 6.601812 7.744469 5.437098 8.940723 4.727708 6.465732 3.447018 10.120239 2.176021 3.921455 1.095700 3.440510 2.180001 6.372546 8.193083 7.447416 8.722694 9.374593 4.788099 5.557209 9.939127 10.523175 10.983723 2.511561 5.017304 0.000000 7.077831 5.348875 6.728414 5.463871 7.355041 8.805770 6.402766 9.888803 4.730481 5.681676 3.446788 11.298005 3.921608 2.176426 3.440517 1.095677 2.179747 7.361880 9.004118 9.054946 9.873757 9.836065 5.540497 4.791380 11.536430 11.506843 12.085516 5.017503 2.510523 4.347317 0.000000 8.030483 7.071859 6.599452 6.209546 7.730860 9.108999 6.686766 10.218363 5.460254 6.853094 3.935437 11.567976 3.443303 3.443310 2.181205 2.180948 1.095868 7.511570 9.500330 9.077316 10.017990 10.410604 5.935365 5.947497 11.587595 11.933416 12.371170 4.351628 4.350722 2.512773 2.512431 0.000000 0.6692795 0.2115613 0.1746036 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8563 LenP2D= 26824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.06D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1429.16518297844 -1429.06698340955 0.098199568881 -1429.34553427474 -0.278550865182 -1429.40486758460 -0.059333309866 -1429.48615393269 -0.081286348091 -1429.49108037772 -0.004926445026 -1429.49214628019 -0.001065902468 -1429.49234669478 -0.000200414597 -1429.49236591922 -0.000019224431 -1429.49238663779 -0.000020718576 -1429.49238488831 0.000001749481 -1429.49238710568 -0.000002217366 -1429.49238711177 -0.000000006095 -1429.49238719484 -0.000000083068 -1429.49238719907 -0.000000004231 -1429.49238719940 -0.000000000330 -1429.49238719939 0.000000000010 -1429.49238719940 -0.000000000011 -1429.49238720 18 1.425047769000e+03 -6.190233493324e+03 1.923352810064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71264913e-01 8.42899979e-01 1.58343217e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017984912 -0.026945770 0.022498661 0.024944191 -0.047244119 -0.007430468 0.008109656 0.069079284 -0.022511273 0.000284462 0.011637485 -0.006697967 0.002834376 0.016489458 0.004822174 -0.007639688 0.011352354 -0.006627079 0.006125812 -0.065126527 0.013132173 -0.000529700 -0.002233517 0.002365755 -0.004199463 0.000377710 -0.014471691 -0.011703353 0.033272271 -0.000669517 -0.005325552 -0.002447840 -0.007561562 -0.006301476 -0.000039968 0.001557710 -0.004756438 0.008437528 -0.002261484 0.001609759 -0.008261415 -0.001605902 0.000984935 0.009319278 0.003581122 0.006532633 -0.007490925 0.003643049 0.007964516 0.003006716 0.006407750 -0.000694107 -0.003083382 -0.009167900 0.002131268 -0.001284120 0.002539216 0.000780125 -0.001944639 0.003525351 0.001481094 0.001096020 -0.000283005 0.000899724 -0.000238148 -0.000707771 -0.002417975 -0.004448384 0.008334213 -0.005393425 0.003785290 0.008315424 0.001412245 0.006067733 -0.001452890 -0.000390721 -0.003667815 -0.004973979 -0.004544132 -0.000542355 0.003390165 -0.000761170 0.000963332 -0.001610546 -0.001324188 -0.002707860 -0.001743455 0.000654468 0.004585791 0.001275159 0.003243639 -0.003079833 0.001445483 0.003973394 0.001316369 0.002943085 0.069079284 0.013550012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1429.50783637153 -1429.50791491408 -0.000078542549 -1429.50791415833 0.000000755746 -1429.50791535781 -0.000001199483 -1429.50781274992 0.000102607893 -1429.50781256125 0.000000188675 -1429.50781284228 -0.000000281033 -1429.50781297839 -0.000000136114 -1429.50781301998 -0.000000041592 -1429.50781302045 -0.000000000466 -1429.50781302051 -0.000000000057 -1429.50781302049 0.000000000017 -1429.50781302 12 1.424172908711e+03 -6.139872371257e+03 1.898668462845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123730 -88.065989 -18.780304 -14.086135 -10.040791 -10.021573 -9.970040 -9.954942 -9.922757 -9.921709 -9.910869 -9.909838 -9.909720 -9.909655 -9.908331 -9.907784 -9.893582 -7.724899 -7.667936 -5.747615 -5.743135 -5.734784 -5.691178 -5.685074 -5.678322 -0.995039 -0.917045 -0.790076 -0.775068 -0.741401 -0.716613 -0.700593 -0.677443 -0.656206 -0.641488 -0.607433 -0.578305 -0.548987 -0.543103 -0.539310 -0.501408 -0.469532 -0.456778 -0.442339 -0.431393 -0.421847 -0.412288 -0.407412 -0.397639 -0.389805 -0.375952 -0.372223 -0.364218 -0.358927 -0.352777 -0.342382 -0.337995 -0.327648 -0.324112 -0.317068 -0.309797 -0.307752 -0.301158 -0.296940 -0.249685 -0.243315 -0.229900 -0.228194 -0.221449 -0.203021 -0.104869 -0.052464 -0.042643 -0.041025 -0.033277 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2.869838 3.459471 3.105469 5.203708 13.843406 13.883745 13.853027 13.864969 13.908452 13.868360 29.697609 29.797451 57.408792 57.397425 57.407481 57.410898 57.411722 57.406755 57.402877 57.399857 57.386848 57.381087 57.377259 57.395594 57.381568 80.073648 105.842929 495.101082 495.304818 1.424172908711D+03 PT1980.600S 2017-11-20T20:04:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.356206 0.163647 -0.173062 -0.040133 -0.673176 -0.327525 0.329027 -0.340418 -0.605748 -0.607449 0.506963 -0.704105 -0.372358 -0.399355 -0.244367 -0.231043 -0.236711 0.311898 0.232668 0.236261 0.199296 0.215946 0.252359 0.258963 0.216774 0.219417 0.226090 0.273339 0.259254 0.231765 0.231898 0.233677 0.00000 -10.02157 -9.97004 -9.95494 -9.92276 -9.92171 -9.91087 -9.90984 -9.90972 -9.90965 -9.90833 -9.90778 -9.89358 -7.72490 -7.66794 -5.74762 -5.74313 -5.73478 -5.69118 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S 0.74112 1.22723 0.97919 1.00656 1.09408 0.86357 1.79661 1.79261 1.80461 0.21083 0.21175 0.20975 0.67932 0.62623 0.77983 0.52218 0.40445 0.73754 0.74105 1.22734 0.97781 1.00868 1.07580 0.86966 1.80154 1.79421 1.79987 0.21096 0.21224 0.21160 0.73120 0.63780 0.70324 0.70222 0.43238 0.75356 1.13254 0.85913 0.97674 0.86407 1.22570 1.06738 1.07832 0.41065 0.23661 0.36542 1.15930 0.83092 0.83663 0.67453 1.01222 0.97244 1.07691 0.18110 -0.05716 0.32782 1.17438 0.81395 0.71229 0.80943 0.89447 0.78437 0.92651 0.10459 0.13698 0.26987 1.17431 0.81423 0.72719 0.60542 0.83223 0.92912 0.89376 0.01485 0.18354 0.13819 1.17455 0.81395 0.79345 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0.27329 0.51066 0.26600 0.51274 0.22289 0.51293 0.23081 0.51587 0.25640 0.51576 0.25609 0.51580 0.25423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.312557 0.108823 -0.216551 -0.014686 -0.626840 -0.312832 0.323881 -0.340591 -0.596837 -0.548251 0.507373 -0.692143 -0.373546 -0.385415 -0.235035 -0.228584 -0.233104 0.305974 0.225054 0.239046 0.197395 0.211959 0.254430 0.258093 0.213628 0.216368 0.223342 0.264377 0.256261 0.227730 0.228155 0.229968 0.00000 -4.70915730e-01 7.64744388e-01 2.01852425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1969 1.9438 0.5131 2.3397 -99.7497 -126.5066 -114.3065 -2.3576 1.4510 3.1627 13.7712 -12.9857 -0.7856 -2.3576 1.4510 3.1627 58.2485 144.5122 -10.5090 49.3547 44.9520 33.3614 22.0521 38.9806 5.7245 0.2660 -6025.0137 -1887.6652 -473.6003 -79.3869 172.8392 -38.6409 -29.8429 29.2460 -31.1481 -1312.5107 -1125.0046 -387.2327 16.6041 24.5596 -15.5870 0 -1429.507813 6.068E-9 9.098E-5 10.2385805,-9.6545371,-0.5840435,-1.7528536,1.078759,2.3513931 C01 [X(C13H15N1O1S2)] -0.4709157 0.7647444 0.2018524 @ -0.000038768 0.000067378 0.000144669 0.000190029 -0.000269400 -0.000033242 -0.000043778 -0.000162954 0.000020475 0.000314508 -0.000082326 -0.000119172 -0.000115978 -0.000198174 0.000021058 0.000009228 0.000108709 0.000001520 0.000035829 0.000457710 -0.000022566 -0.000043311 0.000008021 -0.000010856 -0.000132307 -0.000025704 0.000109473 -0.000326273 0.000122147 -0.000187884 -0.000025473 0.000057757 -0.000091383 0.000008703 -0.000012072 0.000029662 -0.000005256 -0.000033128 -0.000012148 0.000042628 -0.000036282 0.000041000 0.000018054 0.000009702 0.000026936 0.000011973 -0.000027488 -0.000006152 0.000022104 0.000019669 0.000013697 0.000021257 0.000006400 -0.000006209 -0.000000807 -0.000032577 -0.000003366 0.000005494 -0.000018491 0.000024049 0.000024604 -0.000001267 0.000020436 0.000012328 -0.000006971 -0.000001924 -0.000021673 -0.000007670 0.000070748 0.000010756 0.000023821 -0.000013018 0.000012202 0.000050151 0.000002076 -0.000006685 -0.000007570 -0.000037503 -0.000031146 -0.000009295 0.000029976 -0.000002865 0.000007559 -0.000003836 0.000010413 0.000004033 -0.000041611 0.000009465 0.000022054 0.000014323 0.000012874 -0.000030426 -0.000001915 0.000021870 -0.000003316 0.000022685 250.27519999999987 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210688 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.27519999999987 0 1 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18729.inp" -scrdir="/scratch/" chk=000210688-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 000210688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000420 0.000092 0.085967 0.030045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.664504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.5232243779 216 492 216 70 70 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.27519999999987 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079080 0.000000 3.979757 5.109670 0.000000 2.659986 2.764206 2.353291 0.000000 1.905927 4.348942 2.459244 2.458234 0.000000 2.878884 5.424003 3.054174 3.597871 1.543499 0.000000 2.750639 4.029950 1.257459 1.414864 1.529946 2.552998 0.000000 3.387171 6.314629 4.485731 4.897043 2.576747 1.543994 3.933806 0.000000 4.112559 3.219716 2.846301 1.497389 3.860439 4.884578 2.511123 6.285772 0.000000 1.824894 1.684146 3.591612 1.401483 2.688810 3.845451 2.419503 4.844172 2.541384 0.000000 4.909934 3.922836 3.460937 2.520112 4.621257 5.855954 3.315053 7.178204 1.524882 3.422820 0.000000 4.779265 7.557715 5.453629 6.115386 3.946217 2.560412 5.109669 1.543088 7.409556 6.137661 8.416127 0.000000 5.680576 5.241328 3.321264 3.358006 4.959580 6.117174 3.621134 7.439428 2.553022 4.474328 1.418961 8.626335 0.000000 5.392771 3.784575 4.777425 3.399623 5.525065 6.878928 4.422144 8.087731 2.555490 3.828957 1.418212 9.414457 2.448053 0.000000 6.723747 6.192655 4.563238 4.614322 6.069109 7.303701 4.865417 8.530768 3.852923 5.578768 2.456173 9.770784 1.412553 2.825765 0.000000 6.482195 5.020694 5.710452 4.644658 6.538774 7.952031 5.487261 9.101004 3.854875 5.075965 2.456028 10.472478 2.825936 1.412883 2.446704 0.000000 7.079836 6.103716 5.625403 5.145394 6.778713 8.142356 5.675018 9.304000 4.364397 5.833791 2.839570 10.637437 2.450208 2.450162 1.414487 1.414247 0.000000 2.466556 4.988682 2.822250 3.135523 1.105348 2.187619 2.152113 2.778720 4.451734 3.376753 4.893821 4.219877 5.024501 5.736656 5.945552 6.557646 6.652797 0.000000 3.024271 5.169957 3.368639 3.578157 2.177033 1.107119 2.822687 2.187365 4.767598 3.747243 5.960385 2.803682 6.385328 6.973698 7.672639 8.168445 8.479250 3.095801 0.000000 3.832654 6.179339 2.712715 3.977041 2.148276 1.108387 2.702886 2.184933 5.063374 4.547976 5.951986 2.800190 5.976326 7.117766 7.143520 8.121868 8.136253 2.542005 1.782637 0.000000 3.759030 6.781162 4.645504 5.250536 2.794812 2.177679 4.184223 1.109145 6.636124 5.259926 7.324160 2.182229 7.438991 8.210293 8.399439 9.088772 9.177504 2.539253 3.098137 2.531791 0.000000 2.938794 5.886201 5.064170 4.965195 2.824128 2.182191 4.271122 1.108611 6.423570 4.595295 7.340532 2.179965 7.779931 8.095317 8.861757 9.139348 9.491126 3.097698 2.541112 3.099894 1.778462 0.000000 4.686966 4.157841 2.479442 2.086272 4.061231 4.812699 2.584558 6.314640 1.103577 3.326092 2.175214 7.273655 2.699850 3.414830 4.086482 4.590497 4.860620 4.703352 4.633520 4.786110 6.706677 6.608709 0.000000 4.374140 2.716560 3.828077 2.091489 4.519452 5.474294 3.342014 6.828013 1.102775 2.614266 2.181949 7.916043 3.429347 2.700653 4.605273 4.092415 4.872159 5.222161 5.179477 5.786171 7.290419 6.829758 1.806232 0.000000 5.437169 8.150425 5.312149 6.385534 4.255882 2.822250 5.226935 2.198513 7.569999 6.635987 8.526581 1.105960 8.571415 9.633175 9.696288 10.645699 10.677292 4.449550 3.159718 2.607884 2.550253 3.107298 7.297404 8.174358 0.000000 4.904017 7.421801 5.690922 6.157409 4.278506 2.832040 5.302921 2.198464 7.390227 6.123537 8.546133 1.105866 8.875879 9.539116 10.105866 10.692582 10.952964 4.792667 2.623161 3.172832 3.108886 2.542163 7.215468 7.771181 1.786450 0.000000 5.406080 8.288585 6.447372 7.028127 4.767054 3.523913 6.051481 2.198336 8.378318 6.926911 9.338077 1.104691 9.552637 10.275345 10.645654 11.297960 11.471022 4.896551 3.821121 3.812348 2.523606 2.526172 8.305684 8.870974 1.786183 1.785538 0.000000 5.717140 5.706793 2.630638 3.394815 4.666106 5.622652 3.280498 6.990699 2.747152 4.691773 2.176346 8.056818 1.095923 3.438676 2.182177 3.921834 3.445341 4.751731 5.908485 5.310843 6.996515 7.468419 2.493112 3.753002 7.886424 8.316382 9.016456 0.000000 5.201752 3.044764 5.276653 3.469495 5.683828 7.013728 4.711766 8.169971 2.752810 3.539593 2.176427 9.495085 3.439250 1.095863 3.921615 2.181445 3.444614 6.015598 6.990888 7.397885 8.389406 8.042816 3.738386 2.484766 9.823423 9.531679 10.331611 4.340382 0.000000 7.468129 7.208656 4.932933 5.418358 6.601813 7.744469 5.437098 8.940724 4.727709 6.465731 3.447018 10.120239 2.176022 3.921456 1.095700 3.440509 2.180000 6.372546 8.193083 7.447417 8.722695 9.374593 4.788099 5.557209 9.939128 10.523175 10.983724 2.511562 5.017304 0.000000 7.077830 5.348875 6.728413 5.463870 7.355040 8.805770 6.402765 9.888803 4.730481 5.681675 3.446788 11.298004 3.921607 2.176425 3.440516 1.095677 2.179747 7.361879 9.004117 9.054946 9.873757 9.836065 5.540496 4.791381 11.536430 11.506842 12.085516 5.017503 2.510522 4.347317 0.000000 8.030483 7.071859 6.599452 6.209546 7.730860 9.108999 6.686765 10.218363 5.460254 6.853094 3.935438 11.567975 3.443303 3.443310 2.181204 2.180948 1.095869 7.511570 9.500330 9.077316 10.017990 10.410604 5.935365 5.947498 11.587595 11.933416 12.371171 4.351628 4.350722 2.512772 2.512432 0.000000 C13H15NOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.27519999999987 AuxInfo=1/0/N:12,8,17,15,16,6,13,14,9,11,5,7,10,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,15.1,16.1/rA:32SS1O1NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s6;s4;s1s2s4;s9;s8;s11;s11;s13;s14;s15s16;s5;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6692796 0.2115613 0.1746036 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= 9870 NPrTT= 48605 LenC2= 8563 LenP2D= 26824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.06D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1429.17585319287 -1428.54226268989 0.633590502979 -1429.15061537458 -0.608352684689 -1429.45332077790 -0.302705403318 -1429.45076741805 0.002553359845 -1429.48867278617 -0.037905368118 -1429.50749390929 -0.018821123118 -1429.50761433824 -0.000120428952 -1429.50779666623 -0.000182327989 -1429.50781111788 -0.000014451655 -1429.50776390783 0.000047210056 -1429.50776343626 0.000000471570 -1429.50776417290 -0.000000736643 -1429.50776425801 -0.000000085111 -1429.50776430248 -0.000000044472 -1429.50776430409 -0.000000001603 -1429.50776430429 -0.000000000206 -1429.50776430432 -0.000000000026 -1429.50776430434 -0.000000000019 -1429.50776430 19 1.424173100371e+03 -6.139872780449e+03 1.898668691396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753420. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 5.44D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.90D+02 3.00D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 1.13D+00 1.17D-01. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 9.78D-04 2.38D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.20D-07 2.90D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 2.05D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.12D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.915 17.393 203.956 -5.412 0.629 116.716 353.920 70.981 504.410 -3.435 -2.560 217.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2020.500S 2017-11-20T20:12:42.000+01:00 -88.12372 -88.06599 -18.78031 -14.08613 -10.04079 -10.02156 -9.97004 -9.95494 -9.92275 -9.92171 -9.91087 -9.90983 -9.90972 -9.90965 -9.90833 -9.90778 -9.89358 -7.72489 -7.66793 -5.74761 -5.74313 -5.73478 -5.69118 -5.68507 -5.67832 -0.99504 -0.91704 -0.79007 -0.77507 -0.74140 -0.71661 -0.70059 -0.67744 -0.65620 -0.64149 -0.60743 -0.57831 -0.54899 -0.54310 -0.53931 -0.50141 -0.46953 -0.45678 -0.44234 -0.43139 -0.42185 -0.41229 -0.40741 -0.39764 -0.38981 -0.37595 -0.37222 -0.36422 -0.35893 -0.35278 -0.34238 -0.33799 -0.32765 -0.32411 -0.31707 -0.30980 -0.30775 -0.30116 -0.29694 -0.24969 -0.24332 -0.22990 -0.22819 -0.22145 -0.20302 -0.10487 -0.05246 -0.04264 -0.04103 -0.03328 0.00250 0.06498 0.06965 0.08467 0.08940 0.09486 0.10461 0.11095 0.11747 0.12545 0.12829 0.13179 0.13639 0.14245 0.14630 0.15264 0.15468 0.16567 0.16762 0.17764 0.18285 0.19019 0.20179 0.20355 0.21243 0.21989 0.22311 0.24071 0.25523 0.25589 0.26493 0.26605 0.27405 0.28074 0.29071 0.29629 0.30218 0.31378 0.31693 0.31812 0.32351 0.33751 0.33866 0.34671 0.35663 0.36507 0.36802 0.37391 0.37917 0.38548 0.39778 0.40107 0.40383 0.41042 0.41835 0.43337 0.44594 0.44954 0.46180 0.46332 0.47346 0.47746 0.48769 0.50249 0.51476 0.55316 0.55921 0.57148 0.58292 0.58849 0.60819 0.61248 0.62733 0.63571 0.66623 0.66816 0.68259 0.69670 0.71192 0.71826 0.74654 0.75876 0.78804 0.80077 0.83123 0.83496 0.86798 0.89157 0.89739 0.91915 0.93004 0.94444 0.97226 0.98428 0.99230 1.00923 1.01449 1.02755 1.05060 1.06814 1.07631 1.10672 1.11646 1.12437 1.14153 1.17646 1.19072 1.19973 1.24357 1.26983 1.28500 1.32906 1.40066 1.43168 1.49874 1.69423 5.10567 5.10978 5.12419 5.16736 5.18336 5.22884 7.32993 7.48093 22.30270 22.37489 22.40696 22.52626 22.53093 22.55220 22.58679 22.60178 22.62982 22.65063 22.65177 22.67537 22.77395 31.45126 41.53596 191.56020 191.74167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.312537 0.108802 -0.216555 -0.014712 -0.626844 -0.312842 0.323853 -0.340503 -0.596803 -0.548156 0.507342 -0.692176 -0.373515 -0.385436 -0.235052 -0.228580 -0.233095 0.305972 0.225049 0.239044 0.197372 0.211941 0.254444 0.258073 0.213631 0.216371 0.223345 0.264367 0.256281 0.227740 0.228150 0.229956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O N C C C C C C C C C C C C C 0.312537 0.108802 -0.216555 -0.014712 -0.320873 0.151251 0.323853 0.068810 -0.084285 -0.548156 0.507342 -0.038830 -0.109147 -0.129154 -0.007312 -0.000431 -0.003139 0.00000 -4.72811480e-01 -7.74786684e-01 -1.53939831e-01 2.22914996e+02 1.73928383e+01 2.03956019e+02 -5.41247781e+00 6.28825459e-01 1.16715812e+02 -15.8778 -7.3014 -0.0004 0.0014 0.0020 5.7786 15.3376 31.7927 43.5522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7290 31.6310 43.4295 62.4955 74.0868 81.4493 94.6741 138.1831 192.8263 202.6099 229.6908 246.2234 256.3298 298.5536 314.5220 380.7682 398.6222 406.1493 409.9992 438.4562 495.6023 514.6893 527.7083 602.1465 616.2140 617.3757 671.3630 704.9828 712.5134 749.9001 759.7170 820.4187 837.1370 862.1188 878.6834 903.6853 913.9755 941.8538 986.6756 987.5812 990.5998 1001.5677 1024.9600 1028.0627 1057.4796 1070.8426 1087.3682 1091.3736 1112.6755 1173.8907 1186.0243 1192.4220 1197.1391 1212.4211 1221.9994 1258.6270 1264.5576 1288.6945 1308.2517 1319.2883 1347.7088 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