Gaussian 09 GINC-KIMIK2063 CBGUSER 000208315 EM64L-G09RevD.01 10-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 261.64059999999984 0 1 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8315.inp" -scrdir="/scratch/" chk=000208315.chk nprocshared=4 mem=3GB #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 000208315 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 35 32 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 2 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 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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 17 17 17 3 4 6 8 15 7 20 9 18 19 10 11 15 21 22 13 23 14 24 13 14 16 25 26 17 27 28 29 30 31 1.7706 1.461 1.4499 1.724 1.7108 1.2103 1.4768 1.0272 1.5418 1.1199 1.114 1.4015 1.4016 1.5189 1.1097 1.1081 1.3937 1.0964 1.3937 1.1012 1.4065 1.4062 1.4912 1.0883 1.0895 1.5101 1.1015 1.1006 1.0983 1.1261 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 7 6 6 6 9 9 18 2 2 10 7 7 7 15 15 21 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 5 5 9 12 12 12 27 27 28 1 1 1 15 15 30 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 8 6 8 8 7 20 20 9 18 19 18 19 19 10 11 11 15 21 22 21 22 22 13 23 23 14 24 24 14 16 16 12 25 25 12 26 26 9 17 17 27 28 29 28 29 29 15 30 31 30 31 31 118.5256 107.2415 109.953 103.8733 111.3025 104.7855 119.6026 116.6223 112.8267 114.5412 108.846 108.268 109.5625 109.4692 105.7829 119.5698 120.7159 119.7116 111.4676 109.918 110.6684 108.0434 111.1045 105.4267 120.3558 119.9741 119.6682 120.1667 120.4806 119.3526 119.5043 120.6453 119.8495 120.0341 119.8614 120.1043 120.2264 119.6443 120.1293 121.7624 122.6509 115.5859 111.0136 111.6111 113.1472 106.7972 106.9444 106.9792 109.8006 109.0641 108.8833 107.7534 113.8145 107.4087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 6 6 2 2 2 20 20 20 6 6 6 18 18 18 19 19 19 2 2 11 11 2 2 10 10 7 7 21 21 22 22 8 8 23 23 8 8 24 24 14 14 16 16 13 13 16 16 13 13 13 14 14 14 5 5 5 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 7 20 7 20 7 20 10 11 10 11 10 11 9 18 19 9 18 19 15 21 22 15 21 22 15 21 22 13 23 13 23 14 24 14 24 5 17 5 17 5 17 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 27 28 29 27 28 29 1 30 31 1 30 31 -40.9429 100.6741 -167.2203 -25.6032 75.8941 -142.4889 -154.987 24.4104 -21.6043 157.7931 90.0554 -90.5472 62.5341 -60.4758 -175.0156 -80.4346 156.5555 42.0158 -94.8666 145.3647 29.3192 27.7563 -92.0124 151.9421 143.3369 23.5682 -92.4772 179.7418 0.2381 0.3383 -179.1654 -179.7753 0.1211 -0.3787 179.5177 -35.1561 145.1531 85.7151 -93.9756 -159.0958 21.2135 -0.0807 -179.9029 179.4245 -0.3977 0.1623 -179.8908 -179.7353 0.2116 -0.1365 179.6852 -179.7853 0.0364 0.0957 -179.8509 179.7474 -0.1993 113.223 -127.7543 -7.0263 -66.4246 52.5981 173.3262 -25.3394 93.3316 -147.6761 154.3482 -86.9807 32.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 8507 LenP2D= 27010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00304 0.00405 0.00840 0.00980 0.01349 0.01556 0.01869 0.01975 0.02025 0.02074 0.02080 0.02108 0.02112 0.02130 0.02166 0.02455 0.02723 0.04394 0.05176 0.05479 0.05880 0.06964 0.07174 0.07309 0.07970 0.09415 0.10086 0.10607 0.11017 0.12350 0.12985 0.13284 0.14562 0.15306 0.15784 0.15963 0.15985 0.16000 0.16001 0.16034 0.16096 0.16152 0.16498 0.18634 0.20795 0.21683 0.22005 0.23409 0.23707 0.24057 0.24602 0.24720 0.25046 0.25142 0.26579 0.29180 0.29317 0.30503 0.30863 0.31343 0.31514 0.32315 0.32495 0.32719 0.33109 0.33291 0.33511 0.33586 0.33778 0.33945 0.34076 0.34323 0.34838 0.34987 0.35319 0.41229 0.41851 0.42832 0.44898 0.44985 0.45776 0.47969 0.53803 0.74062 0.92965 0.98426 RFO step: Lambda=-1.08249069D-07. 1 2 0.00088772 0.00000055 0.00000053 0.00000013 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 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 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 3.51993 3.09437 3.07176 3.51269 3.54633 2.37046 2.80178 1.95981 2.94377 2.08846 2.09029 2.65236 2.65522 2.90920 2.09841 2.08828 2.66873 2.06838 2.66743 2.06797 2.68382 2.68513 2.86758 2.07052 2.07102 2.87871 2.09080 2.08862 2.08417 2.08544 2.08344 2.10273 1.93390 1.88662 1.80004 1.92407 1.79077 2.05092 1.81848 2.00529 2.05524 1.89507 1.82027 1.89426 1.92432 1.86554 2.04627 2.07472 2.16181 1.96841 1.89756 1.94784 1.84243 1.93641 1.86471 2.05118 2.10541 2.12644 2.04662 2.11858 2.11796 2.07289 2.11004 2.10016 2.11476 2.08115 2.08727 2.11906 2.07586 2.08825 2.11808 2.16740 1.99729 1.93605 1.94207 1.94989 1.86781 1.87958 1.88507 1.98137 1.87150 1.86838 1.87712 1.94423 1.91988 -0.63601 1.60511 -2.90890 -0.66778 1.37422 -2.66785 -2.73724 0.37584 -0.40605 2.70703 1.50171 -1.66839 1.07863 -1.08153 -3.06592 -1.07022 3.05280 1.06841 -1.70844 2.53763 0.48524 0.45213 -1.58499 2.64581 2.49003 0.45291 -1.59948 3.11778 -0.00572 0.00626 -3.11724 -3.12110 0.01200 -0.01004 3.12307 -0.56733 2.60410 1.50225 -1.60950 -2.76716 0.40427 0.00142 -3.13849 3.12469 -0.01522 0.00629 -3.13662 -3.12682 0.01346 -0.00474 3.13516 -3.13168 0.00823 0.00075 -3.13952 3.12777 -0.01250 1.95847 -2.24740 -0.13889 -1.16823 0.90908 3.01759 -0.24093 1.82652 -2.35159 2.86986 -1.34587 0.75920 0.00001 0.00000 0.00001 -0.00008 -0.00001 -0.00008 0.00007 0.00000 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0.00004 -0.00014 -0.00009 -0.00014 -0.00008 0.00014 0.00026 0.00027 0.00024 0.00036 0.00036 0.00003 -0.00005 -0.00012 -0.00004 -0.00012 -0.00019 0.00002 -0.00006 -0.00013 -0.00001 0.00002 -0.00006 -0.00004 0.00001 0.00004 0.00006 0.00009 -0.00006 -0.00020 0.00008 -0.00005 0.00003 -0.00011 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00007 0.00003 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00038 -0.00035 -0.00053 -0.00024 -0.00021 -0.00039 -0.00003 -0.00003 -0.00005 -0.00014 -0.00006 -0.00011 0.00017 0.00000 0.00001 0.00009 -0.00006 -0.00007 -0.00002 0.00006 -0.00003 0.00004 -0.00003 0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00012 -0.00002 -0.00004 -0.00003 -0.00002 -0.00006 -0.00003 0.00019 -0.00017 -0.00022 0.00015 0.00012 -0.00001 -0.00014 -0.00019 -0.00011 -0.00002 -0.00008 0.00024 0.00001 -0.00006 -0.00002 -0.00007 0.00008 0.00026 0.00012 0.00002 0.00007 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-0.00001 -0.00001 0.00004 0.00006 0.00012 -0.00004 -0.00004 -0.00012 -0.00012 -0.00108 -0.00107 -0.00102 -0.00100 -0.00100 -0.00095 -0.00155 -0.00166 -0.00167 -0.00158 -0.00170 -0.00171 3.52003 3.09427 3.07163 3.51242 3.54625 2.37038 2.80200 1.95987 2.94382 2.08848 2.09019 2.65232 2.65523 2.90926 2.09839 2.08829 2.66873 2.06838 2.66742 2.06795 2.68382 2.68513 2.86759 2.07051 2.07101 2.87868 2.09080 2.08861 2.08417 2.08539 2.08337 2.10266 1.93421 1.88635 1.79979 1.92423 1.79096 2.05096 1.81815 2.00524 2.05511 1.89505 1.82012 1.89443 1.92448 1.86551 2.04629 2.07457 2.16194 1.96857 1.89782 1.94789 1.84254 1.93594 1.86459 2.05111 2.10544 2.12649 2.04654 2.11854 2.11807 2.07293 2.11002 2.10015 2.11476 2.08117 2.08726 2.11906 2.07590 2.08823 2.11825 2.16727 1.99725 1.93602 1.94212 1.94989 1.86780 1.87955 1.88508 1.98127 1.87156 1.86845 1.87692 1.94438 1.91990 -0.63627 1.60453 -2.90909 -0.66829 1.37387 -2.66851 -2.73754 0.37551 -0.40654 2.70651 1.50109 -1.66904 1.07865 -1.08163 -3.06590 -1.06971 3.05319 1.06892 -1.70814 2.53753 0.48508 0.45246 -1.58507 2.64567 2.49050 0.45297 -1.59947 3.11747 -0.00587 0.00598 -3.11736 -3.12085 0.01221 -0.00982 3.12324 -0.56738 2.60409 1.50268 -1.60903 -2.76704 0.40443 0.00158 -3.13838 3.12469 -0.01527 0.00623 -3.13668 -3.12683 0.01345 -0.00476 3.13520 -3.13161 0.00835 0.00071 -3.13956 3.12764 -0.01262 1.95739 -2.24848 -0.13992 -1.16923 0.90808 3.01665 -0.24248 1.82486 -2.35327 2.86828 -1.34757 0.75749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.003494 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.791982e-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 R31 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 17 17 17 3 4 6 8 15 7 20 9 18 19 10 11 15 21 22 13 23 14 24 13 14 16 25 26 17 27 28 29 30 31 1.8627 1.6375 1.6255 1.8588 1.8766 1.2544 1.4826 1.0371 1.5578 1.1052 1.1061 1.4036 1.4051 1.5395 1.1104 1.1051 1.4122 1.0945 1.4115 1.0943 1.4202 1.4209 1.5175 1.0957 1.0959 1.5233 1.1064 1.1053 1.1029 1.1036 1.1025 -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 = 0.0001|-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 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 3 3 3 4 4 6 2 2 7 6 6 6 9 9 18 2 2 10 7 7 7 15 15 21 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 5 5 9 12 12 12 27 27 28 1 1 1 15 15 30 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 8 6 8 8 7 20 20 9 18 19 18 19 19 10 11 11 15 21 22 21 22 22 13 23 23 14 24 24 14 16 16 12 25 25 12 26 26 9 17 17 27 28 29 28 29 29 15 30 31 30 31 31 120.4777 110.8044 108.0953 103.1349 110.241 102.6035 117.509 104.1912 114.8946 117.7563 108.5797 104.2939 108.5334 110.2556 106.8878 117.2428 118.8727 123.8627 112.7813 108.722 111.6029 105.5636 110.9483 106.8398 117.524 120.6313 121.8363 117.2626 121.3856 121.35 118.768 120.8966 120.33 121.1669 119.241 119.592 121.4135 118.9383 119.6482 121.3572 124.1826 114.4363 110.9278 111.2725 111.7206 107.0175 107.6918 108.0065 113.5241 107.229 107.0503 107.5508 111.3963 110.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 6 6 2 2 2 20 20 20 6 6 6 18 18 18 19 19 19 2 2 11 11 2 2 10 10 7 7 21 21 22 22 8 8 23 23 8 8 24 24 14 14 16 16 13 13 16 16 13 13 13 14 14 14 5 5 5 9 9 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 7 20 7 20 7 20 10 11 10 11 10 11 9 18 19 9 18 19 15 21 22 15 21 22 15 21 22 13 23 13 23 14 24 14 24 5 17 5 17 5 17 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 27 28 29 27 28 29 1 30 31 1 30 -36.4405 91.9662 -166.6676 -38.2609 78.7368 -152.8565 -156.8324 21.534 -23.2652 155.1012 86.0418 -95.5918 61.8012 -61.9671 -175.6644 -61.3189 174.9128 61.2155 -97.8864 145.3955 27.8021 25.9052 -90.813 151.5936 142.6681 25.9499 -91.6435 178.6358 -0.3276 0.3586 -178.6048 -178.8261 0.6876 -0.5752 178.9385 -32.5054 149.2041 86.0728 -92.2177 -158.5464 23.163 0.0812 -179.8223 179.0314 -0.8722 0.3603 -179.715 -179.1536 0.7711 -0.2718 179.6314 -179.4318 0.4714 0.043 -179.8812 179.2079 -0.7163 112.2121 -128.7668 -7.9579 -66.9347 52.0863 172.8952 -13.8042 104.6521 -134.7364 164.4311 -77.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.64059999999984 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515075 0.000000 4.205823 1.460976 0.000000 6.706817 1.449921 2.501983 0.000000 2.894579 3.821380 3.147831 5.251287 0.000000 5.913304 1.723967 2.568965 2.504602 3.781108 0.000000 5.215499 2.769207 3.036623 3.873263 2.846577 1.476843 0.000000 5.940558 1.710793 2.601368 2.613692 3.888003 2.721072 3.420874 0.000000 4.051767 3.329933 2.881837 4.458922 2.388977 2.539590 1.541758 4.265393 0.000000 7.327613 2.693993 3.849878 2.971329 5.213032 3.513905 4.418445 1.401535 5.483224 0.000000 5.231748 2.709387 2.980146 3.874729 3.153887 3.533624 3.692556 1.401586 4.315224 2.424039 0.000000 7.501412 4.516656 5.205646 5.212676 5.373806 5.233420 5.579322 2.805936 6.535617 2.425431 2.427557 0.000000 8.010388 3.992763 4.993688 4.350629 5.834707 4.719787 5.402152 2.425040 6.501290 1.393659 2.800570 1.406497 0.000000 6.145884 4.001856 4.355798 5.011741 4.094099 4.733094 4.823565 2.422826 5.548083 2.796636 1.393703 1.406200 2.429761 0.000000 2.688316 3.509427 2.623672 4.825762 1.210283 3.387449 2.529457 4.105258 1.518904 5.472053 3.735244 6.098717 6.330702 4.902684 0.000000 8.584825 6.007867 6.654239 6.664468 6.521208 6.665632 6.917495 4.297132 7.881258 3.794857 3.789558 1.491229 2.517973 2.507704 7.371855 0.000000 1.770640 4.127565 2.829866 5.246090 2.391078 4.382969 3.821408 4.937286 2.562920 6.328296 4.603236 7.022993 7.243991 5.793356 1.510091 8.300420 0.000000 5.117310 3.006940 3.291714 4.281373 2.369215 2.122238 1.119944 3.068267 2.188058 4.069419 3.003030 4.780799 4.821939 3.959331 2.566229 6.032462 4.018104 0.000000 6.067498 3.700684 4.100737 4.609482 3.694583 2.110332 1.114006 4.308096 2.182415 5.113777 4.628763 6.273872 6.040749 5.633607 3.402750 7.538504 4.694988 1.781565 0.000000 6.564489 2.369468 3.180445 2.627538 4.635034 1.027229 2.100793 3.585860 2.958185 4.192349 4.524466 6.117768 5.456782 5.715281 4.066146 7.544560 4.916159 2.977550 2.340052 0.000000 4.349156 4.409988 3.977650 5.499032 2.873754 3.408351 2.184977 5.268529 1.109688 6.448343 5.221406 7.369625 7.402394 6.358318 2.140703 8.647828 3.080857 2.746919 2.330664 3.682729 0.000000 4.334316 3.284620 2.742402 4.140720 3.262336 2.633307 2.193344 4.586478 1.108055 5.763065 4.870331 7.118518 6.924801 6.198762 2.178732 8.532178 2.627481 3.073375 2.753404 2.744400 1.764469 0.000000 8.012074 2.844940 4.177479 2.588703 5.962669 3.565222 4.730434 2.168393 5.839299 1.096427 3.418595 3.417839 2.158039 3.893025 6.045759 4.674246 6.845277 4.607455 5.320283 3.996395 6.809114 5.955819 0.000000 4.147664 2.881655 2.627576 4.222976 2.188029 3.606496 3.447706 2.177856 3.699689 3.426528 1.101248 3.421582 3.901783 2.158665 2.830835 4.665404 3.635688 2.787020 4.459164 4.604559 4.561879 4.309122 4.334299 0.000000 9.093248 4.847341 5.948473 4.964772 6.902707 5.504957 6.281812 3.409673 7.462257 2.153357 3.888832 2.167498 1.088273 3.418188 7.379701 2.733872 8.297574 5.746820 6.825521 6.132815 8.350554 7.847803 2.478245 4.990043 0.000000 5.978322 4.861370 4.978379 5.972460 4.111175 5.525055 5.378571 3.407827 5.937028 3.886155 2.152117 2.168537 3.419581 1.089529 5.091434 2.718082 5.933896 4.420784 6.174103 6.538039 6.645559 6.681019 4.982538 2.472449 4.322677 0.000000 8.629596 6.480996 6.962223 7.127562 6.871878 7.337761 7.593218 4.800173 8.411664 4.406826 4.169557 2.148274 3.206102 2.868734 7.737543 1.101496 8.512093 6.714984 8.308124 8.241072 9.211742 9.031532 5.296620 4.940775 3.429863 2.851082 0.000000 8.628190 6.495184 7.082293 7.301920 6.456382 6.942720 6.978703 4.810930 7.940696 4.476272 4.118182 2.154990 3.295119 2.785709 7.417637 1.100582 8.444636 5.995616 7.514021 7.851900 8.594886 8.704119 5.397648 4.858676 3.570620 2.690672 1.767835 0.000000 9.576471 6.521184 7.333334 6.992867 7.431758 7.129930 7.514388 4.840149 8.598437 4.040085 4.596567 2.171984 2.650917 3.439952 8.222269 1.098256 9.182989 6.689513 8.057741 7.927581 9.375535 9.204778 4.727756 5.561286 2.408033 3.788613 1.767652 1.767314 0.000000 2.388646 3.569349 2.130847 4.534215 2.932178 4.218373 4.042833 4.475065 3.028075 5.822454 4.306763 6.694583 6.800579 5.554276 2.141347 8.019969 1.126051 4.281233 5.027926 4.734107 3.802977 2.852532 6.272706 3.461743 7.824238 5.816986 8.174494 8.307649 8.859259 0.000000 2.370186 4.722217 3.476810 5.689842 3.255996 4.760200 4.176867 5.766757 2.714987 7.128481 5.582659 8.009310 8.136242 6.818517 2.200901 9.321094 1.103553 4.597350 4.887878 5.093035 2.980275 2.481306 7.535544 4.662518 9.166506 6.998052 9.572146 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74381 1.22407 0.97368 1.01206 1.08245 0.91914 1.80341 1.79814 1.78716 0.22743 0.22774 0.22844 0.93033 0.86443 0.72727 0.97056 0.86782 0.60781 0.74090 1.22758 0.97489 1.00626 1.15217 0.39622 1.80060 1.79755 1.80098 0.20785 0.20909 0.20694 0.76064 0.71521 0.76736 0.42965 0.43991 0.24527 1.13248 0.85912 0.94653 1.03408 1.12853 1.11833 1.17667 0.38229 0.38032 0.42988 1.13253 0.85905 0.95712 1.02150 1.24484 1.22111 0.94760 0.46298 0.44998 0.26649 1.13244 0.85920 0.97195 0.85248 1.04835 1.28930 1.07189 0.26159 0.42273 0.28278 1.15930 0.83105 0.81974 0.78203 1.14987 0.97631 0.94669 0.45471 0.27349 0.19285 1.17432 0.81430 0.72730 0.64258 0.89059 0.90983 0.82587 0.11997 0.18673 0.12304 1.17417 0.81391 0.74780 0.52083 0.87020 0.88948 0.93516 -0.05550 0.20317 -0.02419 1.17426 0.81415 0.72809 0.64335 0.88884 0.89172 0.90984 0.13611 0.11974 0.17645 1.17438 0.81400 0.75616 0.53597 0.90872 0.75212 0.95640 -0.05149 0.19142 0.19940 1.17438 0.81393 0.75762 0.54141 0.96583 0.74710 0.90499 0.11779 0.20444 -0.01183 1.17443 0.81399 0.76594 0.36426 0.91857 0.74234 0.91672 -0.15881 0.16668 -0.19327 1.17436 0.81404 0.75329 0.53976 0.93281 0.78304 0.91433 0.17878 0.23655 0.08516 1.17435 0.81402 0.75187 0.55204 0.91256 0.78072 0.94021 0.01288 0.22551 0.20821 1.17462 0.81380 0.80068 0.27809 0.78872 0.89489 0.78360 0.02853 0.00498 0.08155 1.17415 0.81431 0.72408 0.72802 0.89245 0.93220 0.92943 0.16336 0.23038 0.22649 1.17429 0.81407 0.72736 0.84357 0.96303 0.88154 0.82630 0.25118 0.16858 0.11800 0.50318 0.22322 0.50885 0.25097 0.48553 0.17097 0.50469 0.25683 0.50757 0.24440 0.50905 0.21429 0.50233 0.19197 0.51769 0.23177 0.51618 0.22848 0.50759 0.24954 0.50883 0.25309 0.51273 0.25670 0.48605 0.16738 0.50835 0.22431 1.9108 4.0133 0.0571 4.4453 -88.9063 -114.2512 -129.7117 -8.4898 -8.5818 3.4081 22.0501 -3.2948 -18.7553 -8.4898 -8.5818 3.4081 71.4893 -38.8004 -92.4013 -4.1511 17.4367 -2.3626 37.5216 2.0179 -11.5674 6.4868 -4080.7426 -898.4814 -2004.0599 -251.4450 -348.3699 -309.4982 -274.1205 -335.9958 -226.9590 -917.7017 -1040.5510 -444.9881 -92.0359 -134.6427 -109.7985 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 0 261.64059999999984 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695867 0.000000 4.229855 1.637473 0.000000 7.053817 1.625507 2.832606 0.000000 3.062952 3.956768 3.254633 5.564307 0.000000 6.150117 1.858834 2.880756 2.733275 3.892442 0.000000 5.406787 2.863458 3.255888 4.095352 2.903397 1.482640 0.000000 6.212252 1.876638 2.848156 2.876595 4.069935 2.915369 3.586583 0.000000 4.233697 3.446034 3.075602 4.721285 2.439937 2.603099 1.557776 4.475417 0.000000 7.613223 2.811273 4.088811 3.143582 5.387342 3.617947 4.517735 1.403569 5.634355 0.000000 5.491484 2.835930 3.124090 4.118604 3.376710 3.742387 3.904790 1.405084 4.551488 2.478312 0.000000 7.827578 4.672281 5.414639 5.434746 5.609277 5.410227 5.767927 2.796012 6.759722 2.467268 2.470266 0.000000 8.314193 4.126606 5.221489 4.532103 6.026877 4.844237 5.528755 2.407569 6.672588 1.412229 2.840409 1.420217 0.000000 6.455675 4.140886 4.514919 5.245159 4.347993 4.932865 5.042709 2.404940 5.796440 2.835176 1.411545 1.420912 2.445075 0.000000 2.838168 3.666462 2.767383 5.153148 1.254392 3.512491 2.579512 4.353225 1.539481 5.691443 4.003204 6.376953 6.568239 5.192376 0.000000 8.945171 6.189565 6.879623 6.901244 6.787766 6.865867 7.137305 4.313411 8.135628 3.858646 3.855567 1.517457 2.555966 2.549376 7.679466 0.000000 1.862665 4.357760 2.997928 5.652669 2.457901 4.564224 3.885503 5.286415 2.575053 6.663072 4.939486 7.399364 7.595579 6.159330 1.523350 8.705235 0.000000 5.288646 3.073470 3.446897 4.489326 2.400020 2.112766 1.105167 3.190329 2.177729 4.153862 3.205488 4.975432 4.945403 4.186624 2.590909 6.265577 4.064928 0.000000 6.274411 3.771731 4.317802 4.782941 3.747917 2.057076 1.106132 4.433804 2.200750 5.160709 4.818293 6.426301 6.117615 5.830871 3.445206 7.724860 4.736256 1.776279 0.000000 6.615480 2.340091 3.274273 2.679547 4.660287 1.037084 2.137355 3.742394 2.921446 4.317149 4.680575 6.319029 5.624217 5.900806 4.051596 7.784909 4.890816 3.017363 2.422602 0.000000 4.545374 4.522722 4.166914 5.757560 2.887157 3.447216 2.184071 5.450374 1.110428 6.566810 5.436011 7.560271 7.535854 6.583789 2.126120 8.867836 3.044932 2.714348 2.344601 3.680918 0.000000 4.475908 3.414287 2.949628 4.412907 3.311272 2.727978 2.217078 4.828833 1.105072 5.947098 5.108084 7.356593 7.123893 6.446662 2.192637 8.797416 2.633371 3.067750 2.775759 2.676845 1.779103 0.000000 8.257917 2.912421 4.400533 2.686148 6.087821 3.597872 4.760954 2.175663 5.927433 1.094540 3.460612 3.467651 2.196166 3.929365 6.210147 4.750247 7.132215 4.624073 5.293376 4.068978 6.866199 6.085267 0.000000 4.407124 2.967195 2.689058 4.444916 2.477170 3.823908 3.694610 2.184806 3.978955 3.465519 1.094325 3.466509 3.934599 2.190274 3.142620 4.738493 3.978581 3.024476 4.697351 4.732184 4.834283 4.564981 4.355826 0.000000 9.405692 4.980593 6.190324 5.120840 7.089877 5.607836 6.388904 3.403366 7.618658 2.169468 3.936071 2.180454 1.095673 3.439345 7.611131 2.762678 8.651708 5.854019 6.874556 6.301899 8.464279 8.036916 2.524987 5.030232 0.000000 6.297452 5.001447 5.107893 6.214682 4.391042 5.742074 5.626536 3.400043 6.212652 3.931112 2.165778 2.181906 3.439867 1.095938 5.398524 2.752653 6.302241 4.682513 6.413640 6.735266 6.907362 6.944931 5.025259 2.511324 4.347557 0.000000 9.033160 6.653774 7.168347 7.342323 7.188592 7.550398 7.833414 4.814262 8.698195 4.465394 4.233795 2.173981 3.238069 2.914940 8.088443 1.106403 8.970480 6.970683 8.515190 8.459028 9.472290 9.321822 5.363442 5.015698 3.452239 2.897520 0.000000 8.951673 6.680472 7.294253 7.562055 6.693026 7.149640 7.208221 4.827685 8.189119 4.543658 4.177559 2.177436 3.335901 2.821517 7.697771 1.105252 8.799900 6.241378 7.724558 8.120552 8.809850 8.959495 5.477971 4.930336 3.607226 2.716371 1.778055 0.000000 9.921735 6.678210 7.556748 7.188642 7.662785 7.281001 7.683244 4.835612 8.806591 4.075406 4.648736 2.181237 2.666486 3.469015 8.494448 1.102898 9.563139 6.872146 8.183523 8.141258 9.543140 9.430544 4.781653 5.619093 2.414892 3.819782 1.783864 1.786504 0.000000 2.430036 3.813944 2.290549 4.935820 3.048683 4.372960 4.059793 4.924312 2.937462 6.265833 4.751992 7.211769 7.284127 6.048572 2.133624 8.575973 1.103569 4.331743 5.003327 4.609863 3.667422 2.698231 6.652201 3.880591 8.313896 6.311104 8.789747 8.808258 9.392839 0.000000 2.426793 5.068856 3.807381 6.243193 3.247869 5.008761 4.248384 6.181274 2.738036 7.522908 5.939199 8.390061 8.520610 7.178794 2.182096 9.713486 1.102509 4.613223 4.918072 5.163269 2.894474 2.586622 7.905058 5.014435 9.556182 7.338405 10.023014 9.782302 10.547157 1.807125 0.000000 0.5186770 0.2265671 0.1846943 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 8403 LenP2D= 26398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1564.21481559054 -1564.17296159106 0.041853999481 -1564.62604250955 -0.453080918496 -1564.69939424826 -0.073351738708 -1564.79910264847 -0.099708400213 -1564.80227784076 -0.003175192281 -1564.80253453297 -0.000256692209 -1564.80272970688 -0.000195173912 -1564.80273431686 -0.000004609979 -1564.80250603035 0.000228286504 -1564.80250538208 0.000000648272 -1564.80250660280 -0.000001220721 -1564.80250678623 -0.000000183433 -1564.80250683182 -0.000000045585 -1564.80250683435 -0.000000002529 -1564.80250683451 -0.000000000162 -1564.80250683456 -0.000000000055 -1564.80250683456 0.000000000000 -1564.80250683 18 1.561021836204e+03 -6.759226194589e+03 2.098249982964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51764864e-01 1.57893892e+00 2.24752160e-02 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 17 16 8 8 8 7 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 -0.003696085 -0.026377969 -0.033901698 0.026112059 0.092572844 -0.045390367 -0.099571726 -0.108520730 -0.082465210 0.029004682 -0.021439598 0.177119369 0.050843225 0.008783660 -0.047496378 -0.016943130 0.046507322 -0.011829381 0.009443890 0.010142777 -0.005849557 0.057858448 0.002361204 -0.032231230 -0.008553271 0.003009727 0.005751451 -0.003714780 0.004908140 0.019359622 -0.019784800 -0.005528972 -0.010380297 0.005662129 0.001530411 -0.002011570 0.000652559 -0.000750005 -0.000718166 0.000798363 -0.000241038 -0.000637067 -0.048518914 -0.003096707 0.044948500 0.012284257 0.000335348 -0.006600641 -0.002505119 -0.001960869 0.033831526 -0.007031999 -0.000136495 0.004263204 0.004245166 -0.005616046 0.003619352 0.006527505 -0.008577637 0.006024523 0.001302455 -0.000566146 -0.003040685 0.001659407 -0.000154597 -0.001665650 -0.001705423 -0.000497469 -0.000152217 0.003786123 0.000419465 0.002766855 0.003686566 0.001068485 0.002037071 0.000061980 -0.000743093 -0.003599410 0.000889286 -0.003107835 -0.001688368 -0.000725301 0.001255696 -0.003260068 0.001346466 0.001140742 0.003329376 -0.004845825 0.009656479 -0.009312360 0.001431806 0.003622910 -0.000820531 0.177119369 0.031777103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1564.87944163272 -1564.87950139327 -0.000059760551 -1564.87948922593 0.000012167335 -1564.87950219744 -0.000012971504 -1564.87950259073 -0.000000393293 -1564.87950268795 -0.000000097220 -1564.87950270060 -0.000000012650 -1564.87950270103 -0.000000000424 -1564.87950270111 -0.000000000086 -1564.87950270110 0.000000000008 -1564.87950270 10 1.559144529829e+03 -6.633973789691e+03 2.037106132399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.687031 -88.309293 -18.772794 -18.771197 -18.771026 -14.043821 -10.011657 -9.964452 -9.959691 -9.959070 -9.943300 -9.938714 -9.935762 -9.931818 -9.930129 -9.927881 -9.908988 -9.165611 -7.900194 -6.991928 -6.977358 -6.977295 -5.919899 -5.918619 -5.917299 -0.983234 -0.971526 -0.886219 -0.845447 -0.811084 -0.772824 -0.738255 -0.721159 -0.703731 -0.671682 -0.653198 -0.618744 -0.588133 -0.577044 -0.541788 -0.498359 -0.493207 -0.473571 -0.452470 -0.445794 -0.440428 -0.434414 -0.430556 -0.412563 -0.403932 -0.402234 -0.392164 -0.391693 -0.389683 -0.374259 -0.358436 -0.351837 -0.344490 -0.340137 -0.338197 -0.328603 -0.319872 -0.268233 -0.259671 -0.253714 -0.252372 -0.251711 -0.248938 -0.246754 -0.243783 -0.230442 -0.218137 -0.090995 -0.081594 -0.077122 -0.062364 -0.024257 -0.019005 -0.003283 0.002820 0.048527 0.073037 0.082932 0.085778 0.090625 0.097951 0.104157 0.110288 0.123234 0.129811 0.137830 0.140353 0.150410 0.153883 0.165650 0.166695 0.173157 0.182047 0.191728 0.197197 0.201379 0.212737 0.232833 0.244999 0.250845 0.255969 0.268975 0.282917 0.294398 0.295960 0.300157 0.315421 0.322806 0.329138 0.331621 0.334182 0.336691 0.347645 0.354944 0.360320 0.373693 0.385235 0.385469 0.392082 0.397960 0.408197 0.411162 0.423024 0.436146 0.446138 0.454723 0.474187 0.480840 0.495960 0.509483 0.518831 0.545139 0.574320 0.592974 0.601494 0.606202 0.615285 0.622949 0.637360 0.650372 0.662063 0.680981 0.700028 0.720440 0.721824 0.736953 0.754672 0.776939 0.793665 0.804955 0.817483 0.835525 0.844144 0.867520 0.881556 0.884463 0.913610 0.927625 0.939524 0.954226 0.968325 0.980467 0.998373 1.002831 1.011668 1.038946 1.054171 1.057149 1.084288 1.089506 1.095364 1.119097 1.182159 1.188916 1.216221 1.230539 1.265412 1.297392 1.329234 1.389794 1.438230 1.459800 1.564807 1.686847 5.064297 5.072241 5.150641 5.906303 5.913564 5.925165 7.388320 8.677312 22.272565 22.387439 22.510217 22.528457 22.550706 22.583929 22.593500 22.622581 22.635386 22.684466 22.763195 31.419020 41.431998 41.447945 41.536859 191.630038 217.553205 137.017139 121.098240 29.116679 29.118743 29.118782 22.047753 15.957032 15.953245 15.955529 15.958838 15.956745 15.954564 15.954194 15.955835 15.955039 15.954777 15.955906 21.398449 18.407538 20.479113 20.498118 20.498180 17.470137 17.475705 17.476757 2.545499 2.641930 2.843465 1.955946 1.529288 2.406753 1.734770 1.695147 1.625105 2.038097 1.878588 2.029050 1.702523 1.468295 1.575625 1.501116 1.597511 1.770351 1.425004 1.278304 1.304468 1.396195 1.585496 1.541206 1.664912 1.472907 1.292023 1.164263 1.971587 1.675884 1.186717 1.554142 1.338737 1.506484 1.534308 1.554892 1.629911 2.047070 2.078911 1.627196 2.313697 1.631711 2.042590 2.064053 2.118375 2.074642 2.224483 3.004751 2.254580 1.981751 1.418926 2.529245 2.563508 2.769343 2.854183 1.280998 1.708614 1.132686 1.251832 1.364255 1.220076 1.451110 1.295352 1.150879 1.340789 1.320730 1.189043 1.357265 1.402644 0.951829 1.294128 1.398591 0.946286 1.322715 1.549440 1.529007 1.323612 1.417795 1.485886 1.249724 1.261434 1.187313 1.331474 1.763810 1.528153 1.720711 2.116655 1.693097 1.753348 1.738264 1.587495 1.703826 1.935617 1.792311 2.069635 1.643565 2.324300 2.399812 1.963163 2.296778 1.636088 1.702795 2.170172 1.907014 2.154938 2.307018 2.158747 1.842214 2.616887 2.033687 2.718232 2.238699 2.461502 2.993328 2.635052 2.639571 2.749087 2.805975 2.101327 2.284657 2.600610 2.840320 2.674423 2.391284 2.698218 2.756021 2.655951 2.540923 2.735757 2.807916 2.793132 2.807600 2.847898 2.907406 2.943037 2.895224 2.988303 2.969333 3.095993 2.910151 2.998726 3.054615 3.075927 2.934474 2.977780 2.899929 2.709334 2.868019 3.062546 2.779890 2.803839 2.704479 2.819015 2.702283 2.712552 2.733787 2.587658 2.895115 3.359289 3.037599 4.590875 3.262460 4.671002 5.222487 13.844998 13.851288 13.868941 16.519347 16.532622 16.558097 29.751272 34.769160 57.408064 57.416388 57.411241 57.407250 57.407666 57.381188 57.402476 57.382506 57.383714 57.396104 57.383958 80.074042 105.854355 105.852806 105.843302 495.409914 561.731138 1.559144529829D+03 PT4220.800S 2017-11-10T08:48:26.000+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 Cl S O O O N 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 0.004251 1.120912 -0.588232 -0.563206 -0.192712 -0.586042 -0.414533 -0.075031 -0.482539 -0.237078 -0.215651 0.489140 -0.412109 -0.372376 0.350546 -0.814865 -0.767926 0.273603 0.240175 0.343492 0.238477 0.248027 0.276661 0.305701 0.250540 0.255338 0.242874 0.238079 0.230564 0.346575 0.267344 0.00000 -14.04382 -10.01166 -9.96445 -9.95969 -9.95907 -9.94330 -9.93871 -9.93576 -9.93182 -9.93013 -9.92788 -9.90899 -9.16561 -7.90019 -6.99193 -6.97736 -6.97730 -5.91990 -5.91862 -5.91730 -0.98323 -0.97153 -0.88622 -0.84545 -0.81108 -0.77282 -0.73825 -0.72116 -0.70373 -0.67168 -0.65320 -0.61874 -0.58813 -0.57704 -0.54179 -0.49836 -0.49321 -0.47357 -0.45247 -0.44579 -0.44043 -0.43441 -0.43056 -0.41256 -0.40393 -0.40223 -0.39216 -0.39169 -0.38968 -0.37426 -0.35844 -0.35184 -0.34449 -0.34014 -0.33820 -0.32860 -0.31987 -0.26823 -0.25967 -0.25371 -0.25237 -0.25171 -0.24894 -0.24675 -0.24378 -0.23044 -0.21814 -0.09100 -0.08159 -0.07712 -0.06236 -0.02426 -0.01900 -0.00328 0.00282 0.04853 0.07304 0.08293 0.08578 0.09063 0.09795 0.10416 0.11029 0.12323 0.12981 0.13783 0.14035 0.15041 0.15388 0.16565 0.16669 0.17316 0.18205 0.19173 0.19720 0.20138 0.21274 0.23283 0.24500 0.25084 0.25597 0.26898 0.28292 0.29440 0.29596 0.30016 0.31542 0.32281 0.32914 0.33162 0.33418 0.33669 0.34764 0.35494 0.36032 0.37369 0.38523 0.38547 0.39208 0.39796 0.40820 0.41116 0.42302 0.43615 0.44614 0.45472 0.47419 0.48084 0.49596 0.50948 0.51883 0.54514 0.57432 0.59297 0.60149 0.60620 0.61529 0.62295 0.63736 0.65037 0.66206 0.68098 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0.13614 0.05210 -0.02182 0.02296 -0.03110 0.01314 0.11902 0.14699 0.01155 -0.02702 0.01384 0.03619 -0.06396 0.03513 -0.10710 0.29569 0.84393 -0.32617 -0.02817 0.32829 -0.36177 0.03047 0.45690 -0.07880 0.16322 0.69344 -0.94430 0.01833 0.60054 -0.12141 -0.10839 0.20563 0.62741 -0.91784 -0.74612 -0.07621 0.04885 0.11678 0.65874 -0.23085 -0.40194 0.59186 -0.73648 -0.19970 0.39057 -0.68668 -0.01416 -0.57318 -0.08230 -0.17897 0.20273 -0.37636 0.07669 -0.25722 0.07459 -0.17581 -0.10905 -0.17603 -0.00304 -0.17642 -0.28879 0.50148 0.55782 -0.27434 -0.56642 -0.24066 -0.23545 -0.21937 -0.17407 -0.03723 0.11922 0.19428 -0.04267 0.00152 -0.27032 -0.14230 -0.09387 0.08424 0.34122 0.11364 -0.04059 0.24390 -0.36871 -0.11474 -0.34463 0.14382 0.08196 0.23827 -0.63348 0.09726 0.39862 0.18954 -0.46849 0.25198 -1.31960 0.74258 0.89929 0.26556 -0.38421 -0.22894 -0.70083 -0.37087 -0.62705 -0.24687 0.75258 0.98024 -0.61101 0.78992 -1.11776 0.19075 1.07203 -0.71131 -0.62220 0.40899 -0.08692 -0.36613 0.01958 0.01609 0.03015 0.01194 0.00464 0.07781 -0.04228 0.05039 0.04289 -0.19983 -0.03073 -0.04965 -0.02080 0.01391 -0.00100 -0.09636 -0.01842 0.00927 0.01064 -0.13838 0.00686 0.00651 0.00354 0.00695 0.00171 -0.01197 0.00072 0.00069 0.00914 -0.00383 0.00413 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22403 0.97407 1.01208 1.08551 0.92279 1.80326 1.79478 1.78924 0.22765 0.22829 0.22868 0.92588 0.81806 0.74849 0.98231 0.82619 0.69357 0.74105 1.22734 0.97818 1.00468 1.14384 0.59047 1.79799 1.79523 1.79713 0.20921 0.20996 0.20790 0.70992 0.67093 0.71350 0.49540 0.44948 0.31115 1.13282 0.85896 0.97212 1.02139 1.10667 1.04309 1.12400 0.43842 0.40739 0.45318 1.13287 0.85888 0.98080 1.01572 1.22504 1.22344 0.81251 0.49996 0.49770 0.28650 1.13254 0.85913 0.97661 0.87239 1.03779 1.26477 1.06566 0.27495 0.42747 0.30170 1.15971 0.83060 0.85735 0.82934 1.11131 0.88753 0.93964 0.40968 0.30471 0.15500 1.17432 0.81428 0.73189 0.63920 0.89049 0.90944 0.82994 0.13415 0.16820 0.11969 1.17444 0.81390 0.75096 0.57310 0.80068 0.87127 0.90436 -0.02905 0.20132 -0.03533 1.17428 0.81417 0.72775 0.65015 0.88735 0.88551 0.90430 0.14377 0.12291 0.17671 1.17439 0.81404 0.75684 0.54105 0.89554 0.76632 0.95023 -0.04250 0.19201 0.19518 1.17439 0.81399 0.75808 0.54873 0.95364 0.76496 0.89326 0.11695 0.20541 0.00453 1.17447 0.81404 0.76336 0.38741 0.90490 0.75270 0.90018 -0.14094 0.15375 -0.16345 1.17440 0.81406 0.75400 0.55116 0.92006 0.78454 0.90346 0.17570 0.23824 0.07731 1.17439 0.81405 0.75284 0.56084 0.89971 0.78205 0.92931 0.00483 0.22311 0.20853 1.17472 0.81386 0.80034 0.31239 0.78451 0.86196 0.77695 0.03769 0.01564 0.07771 1.17418 0.81433 0.72335 0.73455 0.88045 0.93042 0.92450 0.16134 0.23137 0.22371 1.17438 0.81405 0.72759 0.85254 0.94811 0.84961 0.82675 0.20835 0.14373 0.16840 0.50650 0.21361 0.50897 0.24484 0.49044 0.18945 0.50410 0.25713 0.50852 0.24449 0.50716 0.20877 0.50358 0.18686 0.51451 0.24047 0.51342 0.23723 0.50585 0.25223 0.50710 0.25647 0.51065 0.26126 0.49546 0.16742 0.50672 0.22768 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 Cl S O O O N 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 -0.028722 0.946626 -0.558037 -0.533429 -0.213006 -0.484871 -0.411595 -0.025654 -0.486909 -0.243092 -0.233935 0.453585 -0.392927 -0.349659 0.344218 -0.798193 -0.713518 0.279897 0.246190 0.320108 0.238766 0.246987 0.284076 0.309561 0.245020 0.249345 0.241919 0.236427 0.228094 0.337124 0.265602 0.00000 5.29100879e-01 1.74388869e+00 -1.25104430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3448 4.4325 -0.3180 4.6429 -85.0443 -116.4957 -131.9057 -9.7878 -9.4370 3.2778 26.1042 -5.3471 -20.7571 -9.7878 -9.4370 3.2778 65.9049 -30.4631 -102.9621 -0.7914 27.9274 -3.8574 37.3829 3.1182 -17.7646 9.1627 -4395.3234 -982.3717 -2142.3875 -295.8118 -379.6924 -351.1149 -297.9449 -376.4899 -245.3540 -1001.9725 -1124.1230 -483.6312 -93.8224 -138.2235 -121.0342 0 -1564.8795027 7.166E-9 2.957E-5 19.4078563,-3.975438,-15.4324184,-7.2769683,-7.0161436,2.4369271 C01 [X(C11H14Cl1N1O3S1)] 0.5291009 1.7438887 -0.1251044 @ 0.000007635 -0.000002060 -0.000014266 -0.000029898 0.000090392 -0.000040318 0.000019310 -0.000019366 0.000002131 -0.000020540 0.000013522 0.000012613 -0.000063740 -0.000022666 0.000045085 0.000068281 -0.000086356 0.000101943 -0.000070048 0.000043181 -0.000067344 0.000027874 -0.000008127 -0.000002505 0.000023549 0.000079076 -0.000002283 -0.000018597 0.000005077 -0.000009288 -0.000005190 -0.000007175 -0.000027766 -0.000012412 0.000004278 0.000013603 0.000006824 -0.000015950 0.000004318 -0.000011873 0.000004830 0.000012167 0.000065032 -0.000049701 -0.000063728 0.000008113 0.000009132 -0.000000768 -0.000023267 0.000023609 0.000030494 0.000025394 0.000011076 -0.000002557 0.000018279 -0.000019591 -0.000004187 -0.000013176 -0.000009436 -0.000009197 -0.000015721 -0.000017865 0.000007007 -0.000007911 -0.000030783 -0.000015560 -0.000006706 0.000005764 0.000004515 0.000001166 0.000002575 0.000011409 -0.000005851 -0.000001482 0.000001465 0.000005154 0.000002358 0.000008174 0.000002674 0.000002713 0.000017480 0.000001313 -0.000011851 0.000009414 -0.000005868 0.000002802 0.000001400 0.000014714 0.000005970 -0.000015822 0.000015485 -0.000003946 -0.000007627 261.64059999999984 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208315 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.64059999999984 0 1 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9159.inp" -scrdir="/scratch/" chk=000208315-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 000208315 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 35 32 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 2 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 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| 0.000184 0.000060 0.129286 0.031004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.8436265846 214 488 214 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695866 0.000000 4.229855 1.637472 0.000000 7.053817 1.625508 2.832606 0.000000 3.062952 3.956768 3.254633 5.564308 0.000000 6.150116 1.858834 2.880756 2.733277 3.892443 0.000000 5.406786 2.863458 3.255888 4.095353 2.903397 1.482639 0.000000 6.212252 1.876638 2.848156 2.876595 4.069935 2.915369 3.586583 0.000000 4.233698 3.446033 3.075603 4.721286 2.439937 2.603098 1.557775 4.475417 0.000000 7.613223 2.811274 4.088811 3.143583 5.387342 3.617948 4.517736 1.403569 5.634355 0.000000 5.491484 2.835930 3.124089 4.118604 3.376710 3.742387 3.904790 1.405084 4.551487 2.478312 0.000000 7.827578 4.672281 5.414639 5.434746 5.609277 5.410227 5.767927 2.796012 6.759721 2.467268 2.470267 0.000000 8.314193 4.126606 5.221489 4.532103 6.026877 4.844238 5.528755 2.407569 6.672588 1.412228 2.840409 1.420218 0.000000 6.455675 4.140886 4.514919 5.245159 4.347993 4.932865 5.042709 2.404939 5.796440 2.835175 1.411546 1.420912 2.445075 0.000000 2.838167 3.666461 2.767383 5.153148 1.254392 3.512491 2.579512 4.353226 1.539482 5.691443 4.003204 6.376953 6.568240 5.192376 0.000000 8.945171 6.189564 6.879623 6.901243 6.787765 6.865867 7.137305 4.313411 8.135628 3.858645 3.855567 1.517457 2.555966 2.549376 7.679466 0.000000 1.862665 4.357759 2.997929 5.652669 2.457901 4.564224 3.885503 5.286415 2.575053 6.663072 4.939486 7.399363 7.595579 6.159330 1.523349 8.705235 0.000000 5.288647 3.073470 3.446897 4.489327 2.400020 2.112766 1.105167 3.190330 2.177729 4.153862 3.205488 4.975432 4.945403 4.186624 2.590910 6.265577 4.064928 0.000000 6.274411 3.771731 4.317803 4.782942 3.747917 2.057076 1.106132 4.433804 2.200749 5.160710 4.818293 6.426302 6.117616 5.830870 3.445206 7.724860 4.736256 1.776279 0.000000 6.615481 2.340092 3.274274 2.679548 4.660288 1.037084 2.137355 3.742395 2.921446 4.317150 4.680575 6.319030 5.624218 5.900806 4.051596 7.784909 4.890816 3.017363 2.422603 0.000000 4.545374 4.522721 4.166914 5.757561 2.887157 3.447215 2.184070 5.450374 1.110428 6.566810 5.436011 7.560271 7.535853 6.583788 2.126120 8.867835 3.044932 2.714347 2.344601 3.680918 0.000000 4.475908 3.414287 2.949628 4.412908 3.311273 2.727978 2.217077 4.828834 1.105072 5.947099 5.108083 7.356593 7.123894 6.446662 2.192637 8.797416 2.633371 3.067750 2.775759 2.676845 1.779104 0.000000 8.257916 2.912421 4.400532 2.686148 6.087821 3.597872 4.760954 2.175663 5.927432 1.094540 3.460611 3.467650 2.196166 3.929364 6.210147 4.750246 7.132214 4.624073 5.293377 4.068978 6.866198 6.085267 0.000000 4.407124 2.967194 2.689058 4.444916 2.477171 3.823909 3.694611 2.184805 3.978955 3.465519 1.094324 3.466508 3.934599 2.190273 3.142620 4.738493 3.978581 3.024477 4.697351 4.732184 4.834283 4.564981 4.355825 0.000000 9.405692 4.980593 6.190323 5.120840 7.089877 5.607837 6.388904 3.403366 7.618657 2.169467 3.936071 2.180455 1.095673 3.439345 7.611132 2.762678 8.651708 5.854019 6.874556 6.301899 8.464279 8.036917 2.524986 5.030232 0.000000 6.297453 5.001447 5.107893 6.214682 4.391042 5.742075 5.626536 3.400043 6.212652 3.931111 2.165778 2.181905 3.439867 1.095938 5.398524 2.752653 6.302241 4.682513 6.413640 6.735266 6.907362 6.944932 5.025258 2.511324 4.347557 0.000000 9.033161 6.653774 7.168347 7.342323 7.188593 7.550399 7.833415 4.814263 8.698195 4.465393 4.233796 2.173981 3.238069 2.914940 8.088443 1.106403 8.970481 6.970684 8.515190 8.459029 9.472290 9.321823 5.363442 5.015698 3.452239 2.897520 0.000000 8.951673 6.680472 7.294254 7.562056 6.693026 7.149641 7.208222 4.827686 8.189119 4.543657 4.177560 2.177437 3.335901 2.821518 7.697772 1.105252 8.799900 6.241379 7.724558 8.120553 8.809850 8.959496 5.477971 4.930337 3.607226 2.716371 1.778055 0.000000 9.921734 6.678210 7.556748 7.188642 7.662784 7.281001 7.683244 4.835612 8.806591 4.075405 4.648736 2.181237 2.666486 3.469015 8.494448 1.102897 9.563139 6.872146 8.183523 8.141258 9.543140 9.430544 4.781653 5.619092 2.414892 3.819781 1.783863 1.786504 0.000000 2.430035 3.813944 2.290550 4.935821 3.048683 4.372960 4.059793 4.924313 2.937463 6.265834 4.751992 7.211769 7.284128 6.048572 2.133624 8.575973 1.103569 4.331744 5.003327 4.609864 3.667423 2.698232 6.652201 3.880592 8.313897 6.311104 8.789747 8.808258 9.392839 0.000000 2.426793 5.068856 3.807382 6.243194 3.247869 5.008761 4.248383 6.181275 2.738037 7.522909 5.939199 8.390061 8.520611 7.178794 2.182096 9.713486 1.102509 4.613223 4.918072 5.163269 2.894474 2.586622 7.905058 5.014436 9.556182 7.338405 10.023015 9.782302 10.547157 1.807125 0.000000 C11H14ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:16,13,14,10,11,9,7,17,12,15,8,1,6,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s8;s8;;s10s12;s11s12;s5s9;s12;s1s15;s7;s7;s6;s9;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5186770 0.2265671 0.1846943 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= 9591 NPrTT= 47368 LenC2= 8403 LenP2D= 26398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1564.24140923016 -1563.44710862655 0.794300603609 -1563.18692631151 0.260182315034 -1564.45160105387 -1.264674742357 -1564.68991411551 -0.238313061643 -1564.81408874176 -0.124174626243 -1564.86002653027 -0.045937788508 -1564.87403430847 -0.014007778206 -1564.87848595548 -0.004451647003 -1564.87936808932 -0.000882133842 -1564.87944722706 -0.000079137745 -1564.87946427608 -0.000017049022 -1564.87946590904 -0.000001632952 -1564.87945874112 0.000007167916 -1564.87945900111 -0.000000259986 -1564.87945880552 0.000000195585 -1564.87945910807 -0.000000302553 -1564.87945916953 -0.000000061454 -1564.87945917075 -0.000000001227 -1564.87945917106 -0.000000000302 -1564.87945917112 -0.000000000064 -1564.87945917111 0.000000000013 -1564.87945917 22 1.559144721963e+03 -6.633973899485e+03 2.037106091767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 3.64D+02 5.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.53D+02 2.58D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 4.93D-01 9.65D-02. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 2.53D-04 1.44D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 2.74D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.92D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 6.26D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.597 10.491 184.567 3.476 1.494 116.675 348.814 -14.499 392.693 19.739 15.774 229.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934.100S 2017-11-10T08:56:38.000+01:00 -100.68704 -88.30928 -18.77280 -18.77119 -18.77103 -14.04382 -10.01167 -9.96444 -9.95969 -9.95907 -9.94329 -9.93871 -9.93576 -9.93183 -9.93012 -9.92787 -9.90898 -9.16562 -7.90019 -6.99194 -6.97737 -6.97730 -5.91989 -5.91861 -5.91729 -0.98324 -0.97153 -0.88622 -0.84545 -0.81107 -0.77283 -0.73825 -0.72116 -0.70373 -0.67168 -0.65320 -0.61874 -0.58814 -0.57704 -0.54178 -0.49836 -0.49320 -0.47357 -0.45247 -0.44579 -0.44043 -0.43442 -0.43055 -0.41256 -0.40393 -0.40223 -0.39217 -0.39169 -0.38968 -0.37426 -0.35843 -0.35184 -0.34449 -0.34014 -0.33819 -0.32861 -0.31987 -0.26823 -0.25967 -0.25371 -0.25238 -0.25171 -0.24894 -0.24675 -0.24379 -0.23044 -0.21814 -0.09099 -0.08158 -0.07712 -0.06236 -0.02425 -0.01900 -0.00327 0.00284 0.04852 0.07305 0.08294 0.08578 0.09062 0.09796 0.10416 0.11029 0.12324 0.12981 0.13783 0.14036 0.15041 0.15389 0.16566 0.16669 0.17315 0.18204 0.19172 0.19721 0.20137 0.21275 0.23283 0.24498 0.25085 0.25595 0.26900 0.28290 0.29441 0.29600 0.30018 0.31543 0.32282 0.32917 0.33163 0.33419 0.33672 0.34763 0.35499 0.36035 0.37374 0.38524 0.38547 0.39212 0.39796 0.40828 0.41114 0.42303 0.43618 0.44613 0.45473 0.47419 0.48087 0.49597 0.50949 0.51883 0.54515 0.57430 0.59298 0.60150 0.60620 0.61525 0.62295 0.63733 0.65036 0.66204 0.68096 0.70005 0.72042 0.72180 0.73695 0.75466 0.77693 0.79368 0.80496 0.81749 0.83553 0.84414 0.86753 0.88155 0.88446 0.91360 0.92763 0.93952 0.95427 0.96832 0.98050 0.99841 1.00279 1.01167 1.03893 1.05419 1.05717 1.08430 1.08950 1.09535 1.11910 1.18215 1.18893 1.21621 1.23055 1.26543 1.29739 1.32926 1.38980 1.43826 1.45981 1.56482 1.68684 5.06430 5.07226 5.15066 5.90623 5.91357 5.92518 7.38833 8.67730 22.27257 22.38743 22.51022 22.52846 22.55071 22.58393 22.59351 22.62257 22.63539 22.68447 22.76320 31.41902 41.43200 41.44795 41.53685 191.63005 217.55319 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 Cl S O O O N 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 -0.028738 0.946817 -0.558141 -0.533474 -0.212985 -0.484920 -0.411635 -0.025362 -0.486919 -0.243109 -0.234186 0.453576 -0.392893 -0.349604 0.344174 -0.798174 -0.713519 0.279945 0.246193 0.320096 0.238814 0.246994 0.284050 0.309593 0.245013 0.249306 0.241904 0.236412 0.228086 0.337103 0.265587 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 Cl S O O O N C C C C C C C C C C C -0.028738 0.946817 -0.558141 -0.533474 -0.212985 -0.164825 0.114504 -0.025362 -0.001112 0.040940 0.075407 0.453576 -0.147881 -0.100298 0.344174 -0.091772 -0.110829 0.00000 7.65882772e-01 -3.67566310e-01 1.61698565e+00 2.04596651e+02 1.04909260e+01 1.84566827e+02 3.47578576e+00 1.49399847e+00 1.16674611e+02 -11.1281 -7.6154 -0.7008 -0.0007 0.0011 0.0014 23.1418 27.6170 33.7831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5006 27.4135 33.7308 41.6778 53.1592 83.1402 101.6740 118.5830 127.4245 143.9182 168.5812 191.9485 226.8594 251.1662 275.7373 277.9545 302.6071 320.6483 349.2729 383.9745 406.2754 406.9011 430.0754 442.5244 482.5214 512.5109 582.3690 614.1936 620.9125 708.3937 717.3407 730.4880 762.2392 778.2536 803.4741 829.7313 848.0650 851.9029 895.3907 927.7802 963.2162 965.8275 981.9554 988.1818 996.1405 1009.1296 1048.2895 1050.2463 1052.8395 1086.8489 1125.3766 1140.5690 1190.6699 1204.1460 1219.4470 1223.2796 1275.1444 1301.8905 1313.5245 1328.1948 1367.5979 1380.3597 1392.1664 1400.4527 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