Gaussian 09 GINC-KIMIK2072 CBGUSER 000229187 EM64L-G09RevD.01 5-Jan-2018 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 297.6759999999998 0 1 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28353.inp" -scrdir="/scratch/" chk=000229187.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 000229187 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 35 32 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 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 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 2 2 2 2 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 17 17 18 18 19 19 20 16 3 4 5 8 6 25 15 11 30 31 9 10 12 21 13 22 12 13 23 24 15 16 17 26 18 19 27 20 28 20 29 32 1.7268 1.4517 1.4399 1.7581 1.6983 1.3505 1.0299 1.3072 1.387 1.0045 1.0046 1.4056 1.4054 1.3857 1.0986 1.3868 1.0976 1.4208 1.4195 1.0857 1.0859 1.4739 1.405 1.4056 1.0985 1.3957 1.397 1.0923 1.398 1.0897 1.3991 1.0895 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 5 11 11 30 2 2 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 15 15 16 6 6 14 1 1 14 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 8 5 8 8 6 25 25 15 30 31 31 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 16 17 17 14 26 26 14 18 18 19 27 27 20 28 28 20 29 29 19 32 32 119.6512 100.4029 110.6346 108.106 111.4234 105.0164 114.3952 122.4803 122.5695 121.2925 120.7368 120.7028 116.1853 119.981 120.5173 119.5017 120.9591 119.4712 119.5695 120.8787 119.6392 119.4819 119.9239 119.9785 120.0728 119.2621 120.3041 120.4325 119.3252 120.2019 120.4725 120.426 121.4782 118.0874 118.1164 126.3021 115.5814 119.5763 118.4082 122.0147 120.4398 119.2542 120.3059 118.9512 120.3914 120.6574 120.4168 119.6916 119.8914 120.0896 119.7908 120.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 2 25 5 5 30 30 31 31 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 16 16 17 17 15 15 17 17 15 15 16 16 1 1 14 14 14 14 27 27 16 16 28 28 17 17 29 29 2 2 2 2 2 2 2 2 2 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 8 8 8 8 8 8 6 6 15 15 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 25 6 25 6 25 9 10 9 10 9 10 15 15 14 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 6 26 6 26 1 18 1 18 19 27 19 27 20 28 20 28 20 29 20 29 19 32 19 32 18 32 18 32 174.3878 -13.9588 -59.5108 112.1426 59.5398 -128.8068 -4.6764 175.2237 -140.3703 39.5298 102.8283 -77.2716 175.3461 3.7011 179.5305 -0.525 -9.9722 171.8348 -171.813 9.9941 179.8447 0.0033 -0.0565 -179.8979 -179.8674 0.3078 0.0332 -179.7916 -0.0585 -179.6411 179.7827 0.2001 0.1041 179.8988 179.9292 -0.2761 -177.9945 1.5875 0.1967 179.7788 177.9709 -1.8233 -0.2194 179.9865 -140.1143 39.9352 40.9588 -138.9917 1.5982 -178.734 -179.4392 0.2286 178.7523 -1.2066 -0.1988 179.8422 179.6016 -0.3727 -0.07 179.9558 0.0149 -179.8368 179.9734 0.1217 -0.1214 179.8427 179.8528 -0.1831 0.1491 -179.8149 -179.9995 0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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= 11628 NPrTT= 58424 LenC2= 9823 LenP2D= 30524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.63D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00585 0.00825 0.01704 0.01758 0.01839 0.01862 0.01868 0.01890 0.01936 0.02011 0.02035 0.02042 0.02086 0.02089 0.02100 0.02106 0.02109 0.02116 0.02119 0.02128 0.02132 0.02166 0.02185 0.02325 0.02871 0.04296 0.07373 0.10681 0.12799 0.13204 0.14226 0.15882 0.15936 0.15995 0.15998 0.16000 0.16000 0.16000 0.16003 0.16011 0.16060 0.16285 0.17051 0.21103 0.21770 0.21997 0.22012 0.22202 0.22749 0.23275 0.24344 0.24671 0.24828 0.25002 0.25082 0.25293 0.26312 0.29397 0.33223 0.33841 0.33944 0.33967 0.34561 0.34833 0.34889 0.34945 0.35300 0.35321 0.35450 0.39896 0.41005 0.41589 0.41822 0.43170 0.43917 0.43930 0.45059 0.45713 0.45804 0.46111 0.46568 0.46895 0.47226 0.47857 0.49542 0.52633 0.62650 0.69357 0.94239 RFO step: Lambda=-1.65405587D-07. 1 2 3 0.00148255 0.00000101 0.00000000 0.00000096 0.00000077 0.00000077 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 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 3.47025 3.07741 3.07207 3.67316 3.49971 2.56128 1.97469 2.49752 2.62325 1.92030 1.92028 2.65978 2.65876 2.65307 2.06840 2.65397 2.06820 2.70281 2.70125 2.07087 2.07093 2.77164 2.68547 2.69886 2.08515 2.65848 2.65560 2.06812 2.66940 2.06661 2.67824 2.06939 2.06912 2.13706 1.74469 1.93244 1.93188 1.89554 1.78667 1.98405 1.85309 2.11081 2.11321 2.11142 2.11119 2.06057 2.06984 2.06662 2.14655 2.06597 2.10176 2.11530 2.06598 2.09658 2.12046 2.10055 2.10200 2.08061 2.10354 2.08954 2.09010 2.10369 2.08980 2.08970 2.13062 2.11537 2.03717 2.09910 2.13120 2.05267 2.09862 2.04222 2.14234 2.11961 2.04495 2.11862 2.07879 2.09365 2.11074 2.09760 2.09167 2.09391 2.09085 2.08693 2.10541 -2.94183 -0.57908 -0.66532 1.69743 1.35217 -2.56827 -0.42670 2.69537 -2.81958 0.30248 1.41992 -1.74120 2.72655 0.49021 3.08699 -0.03147 -0.00129 -3.13632 3.13688 0.00185 3.12198 -0.00062 0.00086 -3.12174 -3.12207 0.00011 -0.00092 3.12127 0.00372 -3.13572 3.12617 -0.01327 -0.00361 3.13772 -3.12552 0.01582 3.13996 -0.00378 -0.00811 3.13133 -3.14003 0.00183 0.00806 -3.13328 -3.13552 -0.01603 0.01404 3.13353 0.00736 -3.13183 3.14132 0.00213 3.13135 -0.00702 -0.00268 -3.14105 -3.14023 0.00081 -0.00097 3.14008 0.00211 -3.13827 3.14034 -0.00004 0.00027 3.14141 -3.14078 0.00037 -0.00084 3.14121 3.13954 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-0.00002 0.00051 0.00043 0.00079 0.00071 0.00056 0.00048 0.00060 0.00052 0.00049 0.00042 0.00078 0.00071 0.00046 0.00066 0.00009 0.00015 0.00037 0.00031 -0.00024 -0.00030 -0.00008 -0.00001 0.00000 0.00007 0.00002 -0.00009 -0.00006 -0.00017 0.00006 0.00001 -0.00001 -0.00006 0.00004 0.00004 0.00016 0.00015 -0.00014 -0.00008 -0.00007 -0.00002 0.00008 0.00009 0.00002 0.00003 -0.00072 -0.00079 -0.00086 -0.00092 -0.00016 -0.00013 -0.00003 0.00000 0.00009 0.00013 -0.00004 0.00000 0.00006 0.00005 0.00003 0.00002 0.00006 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00006 0.00001 -0.00001 -0.00019 -0.00030 -0.00005 0.00071 -0.00016 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00005 -0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00013 -0.00002 -0.00006 0.00000 0.00001 0.00003 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00010 0.00007 -0.00028 -0.00001 0.00012 -0.00014 -0.00015 -0.00003 0.00034 -0.00001 -0.00003 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-0.00042 0.00002 -0.00020 0.00000 0.00001 0.00002 0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00020 -0.00001 -0.00008 0.00004 0.00009 0.00003 0.00001 -0.00007 0.00004 0.00004 0.00000 0.00001 0.00024 0.00030 -0.00003 -0.00049 -0.00014 0.00013 -0.00022 -0.00027 0.00005 0.00072 -0.00001 -0.00004 0.00004 0.00016 -0.00007 -0.00009 0.00004 -0.00005 0.00001 0.00005 -0.00013 0.00007 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00012 0.00015 0.00007 0.00000 -0.00007 0.00008 0.00013 -0.00021 0.00001 -0.00006 0.00005 0.00011 -0.00012 0.00001 -0.00008 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00062 0.00024 0.00082 0.00045 0.00052 0.00015 0.00062 0.00064 0.00045 0.00047 0.00100 0.00102 0.00037 0.00099 -0.00003 -0.00021 0.00039 0.00034 -0.00035 -0.00040 -0.00012 0.00012 -0.00015 0.00010 0.00004 -0.00010 0.00007 -0.00007 0.00015 0.00012 -0.00009 -0.00012 0.00000 -0.00007 0.00015 0.00007 -0.00013 -0.00011 -0.00008 -0.00006 0.00005 0.00013 0.00000 0.00008 -0.00124 -0.00107 -0.00110 -0.00093 -0.00018 0.00005 -0.00032 -0.00008 0.00002 -0.00005 0.00016 0.00008 0.00020 0.00021 -0.00003 -0.00003 -0.00012 -0.00006 -0.00004 0.00002 0.00008 0.00004 0.00007 0.00003 -0.00001 0.00003 -0.00006 -0.00003 3.46997 3.07707 3.07213 3.67353 3.49967 2.56086 1.97471 2.49733 2.62324 1.92031 1.92030 2.65981 2.65881 2.65305 2.06841 2.65393 2.06821 2.70282 2.70125 2.07089 2.07094 2.77184 2.68547 2.69878 2.08519 2.65857 2.65563 2.06813 2.66933 2.06665 2.67827 2.06939 2.06913 2.13729 1.74499 1.93241 1.93139 1.89540 1.78680 1.98383 1.85281 2.11086 2.11393 2.11141 2.11115 2.06062 2.07000 2.06655 2.14646 2.06600 2.10171 2.11531 2.06603 2.09645 2.12053 2.10057 2.10202 2.08058 2.10357 2.08952 2.09009 2.10370 2.08978 2.08970 2.13058 2.11525 2.03733 2.09917 2.13120 2.05259 2.09871 2.04235 2.14212 2.11962 2.04489 2.11867 2.07891 2.09353 2.11075 2.09752 2.09172 2.09394 2.09087 2.08692 2.10539 -2.94122 -0.57884 -0.66450 1.69788 1.35269 -2.56812 -0.42608 2.69601 -2.81914 0.30295 1.42092 -1.74017 2.72692 0.49120 3.08697 -0.03168 -0.00090 -3.13598 3.13653 0.00145 3.12186 -0.00050 0.00071 -3.12164 -3.12203 0.00001 -0.00085 3.12119 0.00387 -3.13559 3.12608 -0.01339 -0.00361 3.13765 -3.12536 0.01589 3.13983 -0.00389 -0.00820 3.13127 -3.13997 0.00196 0.00806 -3.13319 -3.13677 -0.01711 0.01294 3.13260 0.00718 -3.13177 3.14100 0.00205 3.13137 -0.00707 -0.00253 -3.14097 -3.14003 0.00102 -0.00100 3.14005 0.00199 -3.13832 3.14030 -0.00002 0.00034 3.14145 -3.14070 0.00040 -0.00084 3.14124 3.13947 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000023 0.005112 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.183678e-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 R32 R33 1 2 2 2 2 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 17 17 18 18 19 19 20 16 3 4 5 8 6 25 15 11 30 31 9 10 12 21 13 22 12 13 23 24 15 16 17 26 18 19 27 20 28 20 29 32 1.8364 1.6285 1.6257 1.9438 1.852 1.3554 1.045 1.3216 1.3882 1.0162 1.0162 1.4075 1.407 1.4039 1.0946 1.4044 1.0944 1.4303 1.4294 1.0959 1.0959 1.4667 1.4211 1.4282 1.1034 1.4068 1.4053 1.0944 1.4126 1.0936 1.4173 1.0951 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 3 3 3 4 4 5 2 2 6 5 11 11 30 2 2 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 15 15 16 6 6 14 1 1 14 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 8 5 8 8 6 25 25 15 30 31 31 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 16 17 17 14 26 26 14 18 18 19 27 27 20 28 28 20 29 29 19 32 32 122.4444 99.9635 110.7206 110.6883 108.6067 102.3689 113.6775 106.1741 120.9406 121.0781 120.9755 120.962 118.0622 118.593 118.4087 122.9883 118.3711 120.4218 121.1979 118.3719 120.125 121.4935 120.3528 120.4357 119.2104 120.5239 119.7219 119.7541 120.5326 119.7367 119.7307 122.0753 121.2017 116.7215 120.2697 122.1086 117.6091 120.2423 117.0107 122.7469 121.4449 117.167 121.3878 119.106 119.9575 120.9365 120.1838 119.8438 119.9723 119.7967 119.5722 120.6311 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 8 8 3 3 4 4 5 5 2 25 5 5 30 30 31 31 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 7 7 13 13 7 7 12 12 16 16 17 17 15 15 17 17 15 15 16 16 1 1 14 14 14 14 27 27 16 16 28 28 17 17 29 2 2 2 2 2 2 2 2 2 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 8 8 8 8 8 8 6 6 15 15 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 25 6 25 6 25 9 10 9 10 9 10 15 15 14 26 12 13 12 13 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 6 26 6 26 1 18 1 18 19 27 19 27 20 28 20 28 20 29 20 29 19 32 19 32 18 32 18 -168.5545 -33.1789 -38.1198 97.2558 77.4736 -147.1509 -24.4479 154.4334 -161.5502 17.3311 81.3555 -99.7632 156.2196 28.087 176.8718 -1.8033 -0.074 -179.6979 179.7297 0.1058 178.8761 -0.0357 0.0493 -178.8626 -178.8815 0.0064 -0.0526 178.8353 0.2133 -179.6635 179.1163 -0.7604 -0.2069 179.7783 -179.0788 0.9063 179.9066 -0.2167 -0.4649 179.4118 -179.9102 0.1046 0.4616 -179.5236 -179.6521 -0.9186 0.8045 179.538 0.4218 -179.4405 179.9845 0.1221 179.4131 -0.402 -0.1537 -179.9688 -179.9221 0.0466 -0.0556 179.9131 0.1207 -179.8094 179.928 -0.0021 0.0152 179.9895 -179.9532 0.0211 -0.0479 179.9781 179.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6759999999998 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564434 0.000000 7.288874 1.451655 0.000000 7.190547 1.439923 2.499774 0.000000 4.963947 1.758065 2.473814 2.595691 0.000000 4.140429 2.622163 3.700313 3.051832 1.350456 0.000000 8.482388 5.888245 6.537138 6.549109 6.581651 6.466162 0.000000 6.639564 1.698257 2.594020 2.596887 2.742626 3.122894 4.190100 0.000000 7.283776 2.691721 2.917512 3.789165 3.666223 4.233714 3.687242 1.405573 0.000000 6.507916 2.698767 3.890585 3.064357 3.415477 3.219479 3.688190 1.405436 2.428270 0.000000 7.648463 4.501750 5.190396 5.204733 5.243463 5.215148 1.387006 2.803509 2.421531 2.422072 0.000000 7.764294 3.984404 4.300557 4.948598 4.833429 5.161017 2.430788 2.428952 1.385726 2.810749 1.420835 0.000000 7.031178 3.989676 5.021233 4.411395 4.643880 4.356315 2.430270 2.428819 2.809553 1.386823 1.419470 2.460678 0.000000 2.711326 4.981145 6.079586 5.156143 3.650929 2.386852 7.580103 5.192088 6.253470 4.797422 6.577983 6.878584 5.568582 0.000000 3.012919 3.869031 4.789603 4.258154 2.316516 1.307177 7.346654 4.356362 5.359804 4.355175 6.190509 6.196109 5.338795 1.473911 0.000000 1.726844 6.172137 7.176840 6.494146 4.739677 3.576175 8.117174 6.228845 7.129532 5.811853 7.263269 7.607895 6.371596 1.405045 2.498817 0.000000 4.004937 5.234400 6.509622 5.050954 4.259604 2.941654 7.673809 5.406038 6.623756 4.746180 6.710081 7.201929 5.498650 1.405622 2.512336 2.410315 0.000000 2.687607 7.332187 8.432188 7.522652 6.016496 4.770134 8.704249 7.264000 8.190224 6.638118 7.997424 8.532568 7.034074 2.449765 3.792525 1.395700 2.807324 0.000000 4.501847 6.552122 7.864372 6.305611 5.637160 4.302934 8.284725 6.562070 7.746460 5.715603 7.490100 8.165707 6.242840 2.432488 3.790740 2.775124 1.396979 2.423512 0.000000 3.986830 7.490074 8.729511 7.434736 6.387900 5.056380 8.780111 7.404615 8.462643 6.590323 8.098028 8.784035 6.971059 2.817484 4.291102 2.406556 2.426579 1.398030 1.399140 0.000000 7.661267 2.841675 2.491649 4.068606 3.804713 4.660495 4.578298 2.168375 1.098566 3.422081 3.419770 2.151638 3.908058 6.816665 5.745755 7.683683 7.306588 8.841180 8.509295 9.209010 0.000000 6.291160 2.856335 4.246413 2.780517 3.363610 2.871592 4.577155 2.169259 3.422337 1.097589 3.418387 3.908295 2.150869 4.215990 3.950781 5.349411 3.916074 6.091989 4.865650 5.878038 4.326433 0.000000 8.456368 4.840522 4.901978 5.877723 5.668750 6.097422 2.676102 3.413045 2.148812 3.896472 2.181825 1.085733 3.446561 7.808566 7.082733 8.454348 8.213595 9.391200 9.169523 9.719281 2.475764 4.994019 0.000000 7.230944 4.847556 5.991392 5.065539 5.379568 4.860029 2.676607 3.412521 3.895407 2.148821 2.181118 3.447157 1.085855 5.667412 5.714408 6.394198 5.403806 6.849824 5.922997 6.628771 4.993907 2.473300 4.349162 0.000000 4.935545 2.469023 2.647139 3.336795 1.029884 2.093276 7.364516 3.577725 4.273697 4.391823 6.042904 5.478681 5.572900 4.059512 2.596581 4.999562 4.859273 6.350696 6.234287 6.872461 4.179476 4.392327 6.198554 6.343266 0.000000 2.734871 4.401900 5.049186 4.909713 2.672530 2.148409 8.137235 5.062460 5.924740 5.268836 6.976680 6.824829 6.256225 2.185709 1.098494 2.771844 3.377221 4.129561 4.551544 4.853264 6.141349 4.961475 7.624101 6.703840 2.508806 0.000000 4.871367 4.626040 5.954587 4.204637 3.921675 2.725128 7.521309 4.931707 6.252977 4.289599 6.473774 6.926319 5.196202 2.160883 2.726145 3.401764 1.092273 3.899597 2.164390 3.417280 6.928199 3.334407 7.977989 5.153513 4.622616 3.670152 0.000000 2.828439 8.256553 9.295419 8.535232 6.883597 5.694376 9.300728 8.129183 8.958111 7.525168 8.688729 9.224669 7.820087 3.433494 4.660308 2.162048 3.897046 1.089749 3.415246 2.166960 9.587904 7.055777 10.019439 7.617200 7.140431 4.841027 4.989317 0.000000 5.591385 7.002690 8.373561 6.559041 6.296206 4.997260 8.598695 6.996209 8.235607 6.037113 7.850757 8.622685 6.523239 3.416826 4.665670 3.864673 2.155582 3.409748 1.089549 2.159661 9.048219 5.093856 9.656467 6.084538 6.965559 5.480955 2.487850 4.315166 0.000000 8.986939 6.461057 6.931336 7.243970 7.148948 7.145475 1.004506 4.784164 4.015444 4.502581 2.087340 2.641102 3.342061 8.312976 8.003671 8.781811 8.514812 9.406029 9.151118 9.578681 4.737455 5.459754 2.462691 3.672176 7.848841 8.715419 8.398582 9.942196 9.516631 0.000000 8.558222 6.463367 7.259512 6.999370 7.061283 6.763771 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97435 1.00979 1.08656 0.92542 1.80314 1.80062 1.78533 0.22713 0.22738 0.22819 0.93026 0.89742 0.70792 0.95283 0.91086 0.57630 0.74090 1.22758 0.97490 1.00618 1.15733 0.36902 1.79790 1.80137 1.80018 0.20886 0.20741 0.20755 0.72190 0.77274 0.75164 0.42190 0.39204 0.27173 1.13251 0.85907 0.95523 1.01971 1.15502 1.08879 1.17440 0.40968 0.36629 0.42375 1.13254 0.85903 0.96014 1.01542 1.19886 1.25222 0.95968 0.43130 0.44666 0.25235 1.15923 0.83112 0.81319 0.83684 0.94219 1.00943 1.12800 0.20840 0.31428 0.42458 1.15979 0.83029 0.89476 0.72125 0.93834 0.99422 0.96913 -0.03976 0.16671 0.26047 1.15903 0.83136 0.81620 0.75312 1.10305 0.96297 1.09594 0.38438 0.18900 0.37464 1.17411 0.81399 0.74286 0.52170 0.91756 0.86741 0.92913 0.17647 -0.07305 0.08952 1.17439 0.81402 0.75554 0.53853 0.83027 0.96016 0.82446 0.13562 0.07916 0.11143 1.17439 0.81400 0.75970 0.51304 0.85086 0.91271 0.84796 0.17230 -0.11476 0.19504 1.17447 0.81408 0.77541 0.30715 0.84552 0.85743 0.85015 -0.02120 -0.09442 -0.01711 1.17428 0.81415 0.74585 0.52664 0.87722 0.90385 0.87299 0.21076 0.06271 0.20427 1.17428 0.81414 0.74572 0.53079 0.85932 0.93801 0.85738 0.15744 0.17806 0.15720 1.17432 0.81391 0.75871 0.37004 0.86003 0.84951 0.91159 -0.03519 0.03122 -0.22489 1.17427 0.81420 0.75637 0.50230 0.86157 0.90126 0.86615 0.03124 0.19959 0.24185 1.17435 0.81383 0.74649 0.68597 0.91706 0.88852 0.79580 0.17682 0.17870 -0.02882 1.17438 0.81401 0.75636 0.53661 0.86374 0.84410 0.91228 0.19035 0.15117 0.11062 1.17435 0.81408 0.75408 0.49425 0.85983 0.84252 0.92909 0.15332 0.11179 0.09270 1.17438 0.81414 0.75557 0.50472 0.85008 0.84232 0.93245 0.08321 0.12785 0.14962 1.17439 0.81416 0.75735 0.50813 0.86314 0.85202 0.90473 0.16398 0.19756 -0.01474 0.50741 0.21360 0.50837 0.22372 0.51741 0.24370 0.51735 0.24331 0.47925 0.18318 0.51192 0.25033 0.51340 0.22127 0.51435 0.23097 0.51809 0.24670 0.50088 0.18885 0.50074 0.18795 0.51808 0.24535 -0.0087 -6.8957 2.8792 7.4727 -118.9421 -118.4627 -131.2530 20.2876 -16.9609 5.1265 3.9438 4.4233 -8.3671 20.2876 -16.9609 5.1265 -29.1648 -121.7668 -40.6456 -3.6720 -123.2234 36.0942 -10.0266 -32.5930 17.6358 25.9098 -6927.6714 -2019.6135 -1216.9586 180.6053 -359.6531 524.8403 64.1988 -180.4656 123.5088 -1411.0272 -1326.4572 -558.0067 -75.0523 -134.5977 87.3337 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 0 297.6759999999998 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.031280 0.000000 7.757748 1.628494 0.000000 7.257512 1.625672 2.852255 0.000000 5.235850 1.943753 2.743269 2.941713 0.000000 4.462477 2.780500 3.960798 3.203369 1.355370 0.000000 10.849430 6.039172 6.783411 6.730478 6.747441 6.913862 0.000000 7.897097 1.851969 2.866342 2.827338 2.958064 3.487258 4.187362 0.000000 8.536748 2.811729 3.168750 4.096469 3.616871 4.363189 3.726636 1.407495 0.000000 8.245125 2.808667 4.104491 3.083324 3.816181 3.881984 3.727187 1.406955 2.473250 0.000000 9.770994 4.651033 5.440615 5.389310 5.426738 5.665531 1.388162 2.799201 2.460988 2.460782 0.000000 9.456410 4.117541 4.548748 5.219811 4.836630 5.381724 2.445248 2.414551 1.403944 2.841201 1.430268 0.000000 9.194965 4.115827 5.242379 4.471601 4.987358 5.000887 2.445539 2.414504 2.841196 1.404418 1.429439 2.466667 0.000000 2.832053 5.145733 6.330714 5.164823 3.675529 2.419110 8.484306 5.700815 6.571944 5.730567 7.416427 7.375925 6.639570 0.000000 3.143712 4.010008 5.009182 4.319510 2.330902 1.321633 8.011494 4.788334 5.568877 5.141744 6.827778 6.544061 6.185910 1.466688 0.000000 1.836375 6.454708 7.519214 6.468802 4.856697 3.720170 9.771728 7.084197 7.888431 7.144867 8.750859 8.683062 8.015654 1.421092 2.526725 0.000000 4.137732 5.294464 6.711480 5.076751 4.227687 2.873918 7.906720 5.540002 6.535281 5.219757 6.933557 7.165663 5.993842 1.428173 2.522135 2.425775 0.000000 2.774518 7.610408 8.785062 7.470136 6.130129 4.901020 10.463454 8.106742 8.960264 7.973077 9.543698 9.640291 8.733077 2.482229 3.827868 1.406808 2.825771 0.000000 4.636808 6.638897 8.092393 6.284685 5.632859 4.278930 8.725346 6.779531 7.778485 6.282240 7.889008 8.281447 6.899425 2.471536 3.814709 2.801165 1.405280 2.448205 0.000000 4.100149 7.688381 9.036999 7.388884 6.454419 5.123324 9.984969 7.972817 8.910356 7.596396 9.155680 9.459178 8.236933 2.862901 4.329558 2.430594 2.446661 1.412583 1.417262 0.000000 8.521209 2.928634 2.731522 4.428428 3.570130 4.576850 4.623284 2.176985 1.094551 3.457112 3.460782 2.181994 3.935384 6.860850 5.695142 8.104310 7.039133 9.277626 8.349191 9.385265 0.000000 7.997776 2.918221 4.402426 2.606879 3.913518 3.734476 4.626750 2.173242 3.454992 1.094446 3.462273 3.935163 2.185435 5.371524 4.935741 6.782588 4.728304 7.528014 5.720679 7.067638 4.345043 0.000000 10.105779 4.978978 5.149394 6.198360 5.582596 6.220252 2.686922 3.411812 2.167380 3.937040 2.191409 1.095858 3.460305 8.192281 7.316663 9.444419 8.063359 10.424772 9.175553 10.301849 2.514311 5.030968 0.000000 9.668011 4.976547 6.208392 5.058035 5.812148 5.628648 2.687333 3.411810 3.937070 2.167988 2.190432 3.460312 1.095886 6.987451 6.741525 8.333297 6.140019 8.896041 6.857554 8.234710 5.031238 2.519845 4.367350 0.000000 5.097512 2.449836 2.686734 3.405450 1.044962 2.094126 7.645904 3.775581 4.290844 4.756628 6.318224 5.587184 5.951774 4.082218 2.631436 5.068702 4.877953 6.422099 6.264511 6.932039 4.004708 4.837368 6.237507 6.808028 0.000000 2.639193 4.459681 5.140266 4.931632 2.617774 2.124736 8.752104 5.418401 6.042147 5.977091 7.553199 7.094593 7.039707 2.206518 1.103416 2.742115 3.496309 4.146580 4.675905 4.939804 5.974675 5.854988 7.769745 7.679920 2.495573 0.000000 4.990753 4.533618 6.050641 4.276593 3.785819 2.511751 6.970567 4.612362 5.680347 4.171503 5.970125 6.275977 4.956255 2.159789 2.702331 3.408782 1.094405 3.919930 2.185073 3.447798 6.281254 3.649412 7.226920 5.096192 4.591030 3.794818 0.000000 2.870715 8.581663 9.680808 8.462713 7.025724 5.858024 11.485607 9.135952 9.949505 9.047997 10.581233 10.640355 9.805103 3.463882 4.696679 2.170620 3.919274 1.093603 3.446337 2.186250 10.214507 8.614421 11.390300 9.973761 7.219516 4.825189 5.013308 0.000000 5.731822 7.017337 8.555876 6.542371 6.256911 4.929568 8.532233 6.966982 8.003664 6.258532 7.801407 8.375440 6.732473 3.459188 4.690002 3.896236 2.169244 3.440546 1.095075 2.181406 8.689596 5.636197 9.298503 6.518965 6.984065 5.632350 2.520275 4.354135 0.000000 11.383479 6.619715 7.179862 7.465628 7.267861 7.541647 1.016177 4.789896 4.054501 4.555730 2.100385 2.658797 3.371980 9.153936 8.612643 10.407658 8.670189 11.139097 9.515691 10.728196 4.783504 5.522086 2.466326 3.701023 8.106618 9.273843 7.776092 12.134563 9.372003 0.000000 11.231414 6.619579 7.507198 7.114930 7.339957 7.354529 1.016171 4.790436 4.555624 4.055797 2.100245 3.371925 2.659690 8.746908 8.423934 10.022504 8.017595 10.597514 8.702251 9.990827 5.519494 4.788817 3.700650 2.467443 8.288412 9.244614 7.071014 11.626985 8.384543 1.742630 0.000000 4.946999 8.715376 10.096236 8.345321 7.534791 6.196474 10.710706 8.934743 9.880508 8.462162 9.962787 10.357872 9.018912 3.957823 5.424477 3.422561 3.441458 2.172765 2.188340 1.094933 10.399213 7.900133 11.200305 8.915466 8.024674 6.016135 4.359924 2.515202 2.522229 11.466721 10.637590 0.000000 0.4340061 0.1256955 0.1095283 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= 226 227 227 227 228 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 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= 11628 NPrTT= 58424 LenC2= 9500 LenP2D= 29288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1673.28822907995 -1673.14394515863 0.144283921326 -1673.67900665730 -0.535061498677 -1673.71237644670 -0.033369789399 -1673.89081499372 -0.178438547019 -1673.91414795518 -0.023332961458 -1673.91713215266 -0.002984197477 -1673.91759691868 -0.000464766021 -1673.91764121966 -0.000044300980 -1673.91764350025 -0.000002280590 -1673.91763482432 0.000008675927 -1673.91763742717 -0.000002602846 -1673.91763687965 0.000000547519 -1673.91763756556 -0.000000685910 -1673.91763757303 -0.000000007473 -1673.91763757379 -0.000000000760 -1673.91763757400 -0.000000000205 -1673.91763757399 0.000000000003 -1673.91763757402 -0.000000000025 -1673.91763757 19 1.669721737357e+03 -7.427837387660e+03 2.341006909462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43230760e-03 -2.71298163e+00 1.13275609e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 8 8 7 7 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 0.000847074 0.014968253 0.045405703 0.050565393 -0.059202969 0.076600499 -0.098752036 0.126716714 0.081810253 0.031465560 0.005340569 -0.189890940 0.034930215 -0.002558025 0.014400596 0.002956050 -0.000708660 -0.002330001 0.004199612 0.004946276 0.000612174 -0.019922769 -0.061613408 0.017632407 -0.003576712 0.018902449 0.008004212 0.013107116 0.003942803 -0.013571797 -0.006720513 -0.011359259 0.002368777 0.002492946 -0.005871412 -0.003338337 -0.003721339 0.000156761 0.003577059 -0.006480494 0.008734875 0.002481464 0.006771185 -0.007922437 -0.003131919 0.004238948 -0.009286876 -0.027340041 -0.005681835 -0.000558382 -0.007993226 0.005770082 -0.003771079 0.003338299 -0.002135147 -0.003400575 -0.011023154 0.007165400 -0.007686681 -0.002452700 0.001504114 -0.000566570 -0.001620623 -0.001495040 0.000743245 0.001318853 -0.004664475 -0.000938114 0.004049603 0.001953327 -0.005215066 -0.002395604 -0.008824972 0.002723001 -0.000629760 -0.005467919 0.004671750 0.004033117 -0.001436998 0.002065390 0.000197844 0.001583656 -0.000776365 0.002590367 0.000258240 -0.001204551 -0.003777516 -0.008962885 0.000490850 0.008128849 0.005036444 -0.008883388 -0.006310390 0.002997775 -0.002879119 -0.000744069 0.189890940 0.031114355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1673.99872022299 -1673.99876083123 -0.000040608245 -1673.99874602783 0.000014803398 -1673.99876120585 -0.000015178021 -1673.99876191969 -0.000000713834 -1673.99876197396 -0.000000054268 -1673.99876197817 -0.000000004210 -1673.99876197856 -0.000000000399 -1673.99876197867 -0.000000000104 -1673.99876197869 -0.000000000022 -1673.99876198 10 1.667724806585e+03 -7.261308241996e+03 2.259334786733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -100.707912 -88.296605 -18.769130 -18.766806 -14.065142 -14.053204 -14.036718 -9.982601 -9.973392 -9.953919 -9.949487 -9.938538 -9.937695 -9.936923 -9.928501 -9.927955 -9.924377 -9.922319 -9.917944 -9.917148 -9.186927 -7.888046 -7.012505 -6.998997 -6.998792 -5.907983 -5.906028 -5.905234 -0.978593 -0.937336 -0.882338 -0.870701 -0.817117 -0.797390 -0.767460 -0.756413 -0.709954 -0.705584 -0.690442 -0.673882 -0.633037 -0.596730 -0.587429 -0.561896 -0.553700 -0.540426 -0.505405 -0.501220 -0.490911 -0.480933 -0.462508 -0.446800 -0.424364 -0.422150 -0.417693 -0.410621 -0.403446 -0.392539 -0.391836 -0.387423 -0.377867 -0.370352 -0.368132 -0.347897 -0.332093 -0.331715 -0.321172 -0.305923 -0.293647 -0.279745 -0.270143 -0.262232 -0.253135 -0.251564 -0.243661 -0.240835 -0.233064 -0.228916 -0.204904 -0.197246 -0.106989 -0.078866 -0.070828 -0.060511 -0.048716 -0.022155 -0.019240 -0.007802 0.011797 0.016894 0.038901 0.069047 0.082750 0.082930 0.093150 0.098326 0.107683 0.112507 0.126013 0.131162 0.138210 0.139062 0.147078 0.154539 0.160731 0.176262 0.194240 0.201751 0.204429 0.214581 0.229557 0.247346 0.254335 0.257580 0.259736 0.263753 0.286406 0.290564 0.297425 0.308723 0.315963 0.318968 0.326182 0.327804 0.331111 0.342487 0.352739 0.357632 0.363218 0.364927 0.368346 0.373681 0.374994 0.380505 0.383324 0.388670 0.391500 0.397384 0.398839 0.408637 0.411634 0.416161 0.420178 0.431916 0.437521 0.447105 0.459199 0.464064 0.476363 0.492857 0.494932 0.496575 0.506882 0.528695 0.554599 0.561009 0.585891 0.597525 0.602543 0.605120 0.606328 0.613899 0.622311 0.627636 0.636797 0.656343 0.673341 0.681634 0.685925 0.695588 0.699974 0.718791 0.727447 0.738805 0.773695 0.779339 0.780692 0.794001 0.819488 0.839264 0.847531 0.875172 0.881107 0.902611 0.911948 0.926304 0.940087 0.953137 0.969089 0.994314 1.000826 1.008006 1.016743 1.025143 1.036647 1.050906 1.105771 1.123341 1.144770 1.176609 1.185488 1.205941 1.213333 1.239705 1.304529 1.339677 1.374843 1.432247 1.444485 1.455993 1.480441 1.564594 5.070867 5.079095 5.137522 5.874304 5.908580 5.925485 7.392105 8.818819 22.251309 22.256401 22.509057 22.511957 22.550313 22.556500 22.582542 22.604503 22.652031 22.673064 22.683252 22.750098 22.765457 31.371446 31.465007 31.504984 41.435764 41.442544 191.633741 217.721410 137.016881 121.098060 29.118672 29.118898 22.047736 22.046681 22.046782 15.958103 15.955825 15.953185 15.954535 15.954462 15.954919 15.954950 15.955107 15.955143 15.954876 15.956200 15.955646 15.954647 21.398115 18.406703 20.479398 20.497511 20.497204 17.468689 17.475420 17.476322 2.478789 2.207165 2.853480 1.852198 1.872101 1.632530 2.342806 1.920986 1.933689 1.618947 1.763128 2.012390 2.368222 1.635288 1.419972 1.681047 1.738233 1.657251 1.237944 1.389411 1.399722 1.650140 1.442813 2.070832 1.626097 1.648804 1.317150 1.486230 1.297638 1.636898 1.971445 1.544321 1.508278 1.551594 1.111929 1.344488 1.521348 1.391245 1.542551 1.298740 1.767628 2.197528 1.969393 1.621754 1.345950 2.048884 2.193777 2.207658 2.098619 1.555410 1.524401 1.742894 2.680172 2.009531 2.511361 1.402684 1.501050 2.668577 2.405573 1.689342 2.627045 2.934679 1.409022 1.428251 1.206933 1.795202 1.348498 1.779994 1.630676 1.401205 1.197522 1.226826 1.274827 1.321105 1.495886 1.598430 1.739074 1.682224 1.170932 1.177266 1.200446 1.158632 1.259821 1.260414 1.468476 1.268420 1.405015 1.374845 1.313145 1.399869 1.329955 1.450153 1.614930 1.592985 1.691779 1.748135 1.849811 1.853823 1.763363 1.655622 1.553227 2.254683 1.622743 1.959633 2.197672 1.859834 1.796034 1.814398 2.066808 1.738429 1.937141 1.899686 1.843149 2.176376 2.129141 2.295624 2.252618 2.194069 1.905721 2.010076 2.003496 1.990645 2.099498 2.480324 2.045656 2.192593 2.799947 2.509098 2.618282 2.390769 2.578065 2.854282 2.789291 2.468985 2.275321 2.217731 2.163397 2.322914 2.823794 2.611875 2.384929 3.074172 2.566758 2.648733 2.557641 2.596105 2.721776 2.754355 2.668053 2.743604 2.656316 2.519978 2.701362 2.874413 3.129042 2.892157 2.894427 2.956385 2.928682 2.899586 2.986691 2.971203 3.024174 2.975039 3.144537 3.010695 2.971933 3.056917 2.647384 2.653334 3.289727 2.546887 2.847017 2.788071 3.202469 3.265753 2.943615 2.978445 3.414730 4.279278 3.533123 3.488322 3.527617 4.520980 13.885127 13.806703 13.880636 16.518675 16.579345 16.513691 29.747812 34.864914 57.409669 57.411065 57.409316 57.409218 57.406483 57.404850 57.401730 57.392929 57.392472 57.396945 57.397609 57.382875 57.381846 80.094452 80.070969 80.046829 105.854361 105.853638 495.400329 561.938795 1.667724806585D+03 PT4676.200S Fri Jan 5 22:14:10 2018 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 Cl S O O N N 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 -0.011365 1.168873 -0.584442 -0.508193 -0.667266 0.104805 -0.669700 -0.159694 -0.223567 -0.125248 0.508517 -0.392707 -0.412343 0.490754 -0.348796 -0.348734 -0.353616 -0.226009 -0.234333 -0.220723 0.278983 0.267902 0.238894 0.239336 0.337563 0.237748 0.265331 0.254677 0.235205 0.310266 0.311305 0.236577 0.00000 -14.05320 -14.03672 -9.98260 -9.97339 -9.95392 -9.94949 -9.93854 -9.93770 -9.93692 -9.92850 -9.92795 -9.92438 -9.92232 -9.91794 -9.91715 -9.18693 -7.88805 -7.01251 -6.99900 -6.99879 -5.90798 -5.90603 -5.90523 -0.97859 -0.93734 -0.88234 -0.87070 -0.81712 -0.79739 -0.76746 -0.75641 -0.70995 -0.70558 -0.69044 -0.67388 -0.63304 -0.59673 -0.58743 -0.56190 -0.55370 -0.54043 -0.50541 -0.50122 -0.49091 -0.48093 -0.46251 -0.44680 -0.42436 -0.42215 -0.41769 -0.41062 -0.40345 -0.39254 -0.39184 -0.38742 -0.37787 -0.37035 -0.36813 -0.34790 -0.33209 -0.33171 -0.32117 -0.30592 -0.29365 -0.27975 -0.27014 -0.26223 -0.25313 -0.25156 -0.24366 -0.24083 -0.23306 -0.22892 -0.20490 -0.19725 -0.10699 -0.07887 -0.07083 -0.06051 -0.04872 -0.02215 -0.01924 -0.00780 0.01180 0.01689 0.03890 0.06905 0.08275 0.08293 0.09315 0.09833 0.10768 0.11251 0.12601 0.13116 0.13821 0.13906 0.14708 0.15454 0.16073 0.17626 0.19424 0.20175 0.20443 0.21458 0.22956 0.24735 0.25433 0.25758 0.25974 0.26375 0.28641 0.29056 0.29742 0.30872 0.31596 0.31897 0.32618 0.32780 0.33111 0.34249 0.35274 0.35763 0.36322 0.36493 0.36835 0.37368 0.37499 0.38050 0.38332 0.38867 0.39150 0.39738 0.39884 0.40864 0.41163 0.41616 0.42018 0.43192 0.43752 0.44710 0.45920 0.46406 0.47636 0.49286 0.49493 0.49658 0.50688 0.52869 0.55460 0.56101 0.58589 0.59753 0.60254 0.60512 0.60633 0.61390 0.62231 0.62764 0.63680 0.65634 0.67334 0.68163 0.68593 0.69559 0.69997 0.71879 0.72745 0.73880 0.77370 0.77934 0.78069 0.79400 0.81949 0.83926 0.84753 0.87517 0.88111 0.90261 0.91195 0.92630 0.94009 0.95314 0.96909 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97464 1.01026 1.08683 0.93256 1.80124 1.79171 1.79458 0.22742 0.22838 0.22830 0.90394 0.78025 0.81535 0.93408 0.76473 0.82575 0.74107 1.22732 0.97841 1.00439 1.15020 0.58363 1.79697 1.79756 1.79578 0.20978 0.20859 0.20862 0.69148 0.71197 0.69111 0.48117 0.42442 0.33082 1.13287 0.85888 0.98075 1.01477 1.12073 1.00237 1.13576 0.44950 0.38122 0.46169 1.13288 0.85887 0.98297 1.01446 1.17419 1.24501 0.83551 0.47563 0.50159 0.29170 1.15966 0.83067 0.85344 0.87548 0.93694 0.98787 1.01010 0.21536 0.22847 0.40350 1.15977 0.83031 0.89055 0.73863 0.92150 1.00788 0.96766 -0.02079 0.20918 0.26501 1.15903 0.83141 0.81197 0.75868 1.11997 0.98539 1.05089 0.41871 0.23117 0.31799 1.17437 0.81398 0.74490 0.57773 0.86742 0.80756 0.92500 0.15748 -0.03694 0.03999 1.17440 0.81406 0.75709 0.53548 0.80478 0.93130 0.87342 0.11291 0.10829 0.09877 1.17440 0.81405 0.75715 0.53940 0.82545 0.88492 0.89825 0.19298 -0.04989 0.17634 1.17447 0.81412 0.77390 0.30619 0.80871 0.84419 0.89456 0.05706 -0.06982 -0.11830 1.17432 0.81417 0.74630 0.53704 0.85897 0.88623 0.88784 0.23262 0.07997 0.16671 1.17431 0.81417 0.74583 0.53717 0.84297 0.91396 0.87710 0.17739 0.18356 0.11982 1.17435 0.81395 0.75848 0.39960 0.89535 0.87337 0.83998 -0.26392 -0.03672 0.02552 1.17433 0.81417 0.76061 0.51586 0.84947 0.89687 0.86025 0.02901 0.21662 0.23241 1.17450 0.81385 0.74362 0.72780 0.93580 0.79382 0.79622 0.04387 0.10852 0.15242 1.17439 0.81402 0.75553 0.55744 0.95636 0.84449 0.80652 0.16927 0.10200 0.16347 1.17438 0.81410 0.75536 0.50973 0.93414 0.85478 0.82827 0.14174 0.06182 0.14885 1.17440 0.81416 0.75502 0.52102 0.90665 0.87390 0.82873 -0.03067 0.17379 0.20961 1.17443 0.81418 0.75798 0.52160 0.92466 0.86104 0.81388 0.06088 0.13890 0.15516 0.50790 0.21483 0.50684 0.21201 0.51329 0.25469 0.51336 0.25511 0.48291 0.21248 0.50894 0.25192 0.51076 0.21610 0.51145 0.23201 0.51509 0.25314 0.49366 0.19008 0.49371 0.19020 0.51467 0.24947 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 Cl S O O N N 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 -0.067872 0.966726 -0.538539 -0.512802 -0.501486 0.030287 -0.685210 -0.071478 -0.210478 -0.213045 0.514929 -0.384173 -0.386276 0.520034 -0.349588 -0.290432 -0.343485 -0.223165 -0.226611 -0.222705 0.277271 0.281144 0.232016 0.231528 0.304613 0.239141 0.273140 0.256533 0.231770 0.316260 0.316097 0.235854 0.00000 -7.58826010e-01 -3.09065461e+00 7.50714055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9287 -7.8557 1.9081 8.3110 -107.9431 -121.0572 -132.6666 23.6321 -13.6924 9.2845 12.6125 -0.5016 -12.1109 23.6321 -13.6924 9.2845 -114.9251 -165.8126 -17.2661 -59.0831 -191.7661 21.1660 -47.9742 -44.1970 -5.4761 20.0364 -8579.2050 -2174.6131 -891.9997 -79.3067 -497.2929 104.6539 -61.9823 -162.7920 -84.7445 -1659.9613 -1675.1301 -515.1936 -99.9763 -101.5458 -77.9421 0 -1673.998762 7.767E-9 4.713E-5 9.3770949,-0.3729081,-9.0041868,17.5698578,-10.1799359,6.9028045 C01 [X(C13H12Cl1N3O2S1)] -0.758826 -3.0906546 0.7507141 @ -0.000020445 -0.000028560 -0.000037316 -0.000210189 0.000133576 0.000061760 0.000094393 -0.000154420 -0.000075755 0.000022434 -0.000015784 -0.000003347 0.000139163 -0.000089703 -0.000003934 -0.000006939 0.000105082 0.000056468 0.000012969 0.000001618 0.000010965 0.000012871 0.000093676 -0.000013971 -0.000017399 -0.000045596 0.000014141 0.000000557 -0.000062938 -0.000001430 -0.000019305 -0.000027818 -0.000000435 0.000013795 0.000022198 -0.000015494 0.000010352 0.000027666 0.000011643 0.000070670 -0.000079502 -0.000029637 -0.000082565 -0.000011280 -0.000031063 0.000019723 0.000089982 0.000073190 -0.000020605 0.000037754 0.000017642 -0.000024091 -0.000047649 -0.000047425 0.000004982 -0.000025789 -0.000011174 0.000003722 0.000026854 0.000020331 -0.000001887 0.000006627 -0.000005759 0.000001686 0.000009830 0.000001378 -0.000004443 0.000002121 0.000004626 0.000000666 -0.000003450 -0.000004504 -0.000019835 0.000015127 -0.000015598 0.000005584 -0.000000252 0.000009000 -0.000002062 0.000003901 0.000005193 0.000007368 0.000007081 0.000006236 0.000002458 0.000001231 0.000002908 -0.000000863 0.000005628 0.000003212 0.000002205 0.000001868 -0.000005080 0.000005034 0.000000920 0.000003230 297.6759999999998 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000229187 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6759999999998 0 1 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29104.inp" -scrdir="/scratch/" chk=000229187-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 000229187 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 35 32 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 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 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| 0.000245 0.000071 0.091143 0.030359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.560772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.2499278242 240 552 240 80 80 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 0 297.6759999999998 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.031279 0.000000 7.757748 1.628494 0.000000 7.257511 1.625671 2.852255 0.000000 5.235850 1.943753 2.743269 2.941712 0.000000 4.462477 2.780500 3.960798 3.203368 1.355371 0.000000 10.849430 6.039172 6.783411 6.730478 6.747441 6.913862 0.000000 7.897096 1.851969 2.866342 2.827339 2.958064 3.487258 4.187362 0.000000 8.536748 2.811729 3.168750 4.096469 3.616871 4.363189 3.726636 1.407494 0.000000 8.245124 2.808666 4.104490 3.083324 3.816181 3.881984 3.727187 1.406954 2.473249 0.000000 9.770994 4.651033 5.440615 5.389310 5.426738 5.665532 1.388162 2.799201 2.460988 2.460782 0.000000 9.456410 4.117541 4.548748 5.219812 4.836630 5.381725 2.445249 2.414551 1.403944 2.841201 1.430269 0.000000 9.194965 4.115826 5.242379 4.471601 4.987358 5.000886 2.445539 2.414504 2.841196 1.404418 1.429439 2.466668 0.000000 2.832053 5.145733 6.330714 5.164823 3.675530 2.419109 8.484305 5.700815 6.571944 5.730566 7.416427 7.375925 6.639569 0.000000 3.143712 4.010007 5.009181 4.319509 2.330902 1.321633 8.011494 4.788334 5.568877 5.141743 6.827778 6.544061 6.185910 1.466688 0.000000 1.836376 6.454708 7.519214 6.468802 4.856698 3.720170 9.771727 7.084196 7.888431 7.144867 8.750859 8.683063 8.015653 1.421092 2.526725 0.000000 4.137732 5.294463 6.711480 5.076750 4.227687 2.873918 7.906719 5.540001 6.535281 5.219756 6.933556 7.165663 5.993841 1.428173 2.522135 2.425775 0.000000 2.774518 7.610407 8.785061 7.470135 6.130129 4.901019 10.463453 8.106741 8.960264 7.973076 9.543698 9.640291 8.733076 2.482229 3.827868 1.406808 2.825771 0.000000 4.636809 6.638897 8.092393 6.284685 5.632860 4.278930 8.725345 6.779531 7.778485 6.282240 7.889008 8.281447 6.899425 2.471537 3.814709 2.801165 1.405281 2.448205 0.000000 4.100149 7.688381 9.036999 7.388884 6.454420 5.123325 9.984969 7.972817 8.910356 7.596396 9.155680 9.459179 8.236933 2.862902 4.329558 2.430594 2.446662 1.412583 1.417262 0.000000 8.521209 2.928634 2.731522 4.428428 3.570130 4.576851 4.623284 2.176984 1.094551 3.457112 3.460782 2.181994 3.935384 6.860850 5.695142 8.104310 7.039132 9.277626 8.349191 9.385266 0.000000 7.997776 2.918222 4.402426 2.606880 3.913519 3.734477 4.626750 2.173243 3.454992 1.094446 3.462273 3.935163 2.185434 5.371524 4.935741 6.782588 4.728304 7.528014 5.720679 7.067638 4.345043 0.000000 10.105779 4.978978 5.149394 6.198360 5.582596 6.220252 2.686923 3.411812 2.167379 3.937040 2.191410 1.095858 3.460305 8.192281 7.316663 9.444419 8.063359 10.424772 9.175553 10.301849 2.514311 5.030968 0.000000 9.668010 4.976547 6.208391 5.058035 5.812148 5.628648 2.687333 3.411810 3.937069 2.167988 2.190432 3.460312 1.095887 6.987451 6.741525 8.333296 6.140019 8.896041 6.857554 8.234710 5.031238 2.519844 4.367351 0.000000 5.097511 2.449837 2.686733 3.405450 1.044962 2.094126 7.645904 3.775582 4.290845 4.756627 6.318225 5.587185 5.951774 4.082218 2.631436 5.068702 4.877953 6.422098 6.264511 6.932039 4.004708 4.837369 6.237507 6.808029 0.000000 2.639193 4.459680 5.140265 4.931631 2.617774 2.124735 8.752104 5.418401 6.042147 5.977090 7.553199 7.094593 7.039706 2.206518 1.103416 2.742115 3.496309 4.146580 4.675905 4.939805 5.974674 5.854988 7.769745 7.679920 2.495573 0.000000 4.990753 4.533617 6.050640 4.276592 3.785818 2.511751 6.970567 4.612361 5.680347 4.171503 5.970125 6.275977 4.956255 2.159788 2.702331 3.408782 1.094404 3.919929 2.185073 3.447798 6.281254 3.649412 7.226920 5.096192 4.591030 3.794818 0.000000 2.870715 8.581663 9.680808 8.462713 7.025725 5.858023 11.485606 9.135951 9.949505 9.047997 10.581233 10.640355 9.805102 3.463882 4.696678 2.170619 3.919274 1.093604 3.446337 2.186250 10.214507 8.614421 11.390299 9.973761 7.219516 4.825189 5.013308 0.000000 5.731822 7.017337 8.555876 6.542370 6.256911 4.929568 8.532232 6.966982 8.003664 6.258532 7.801407 8.375440 6.732473 3.459188 4.690002 3.896236 2.169245 3.440546 1.095075 2.181406 8.689596 5.636197 9.298503 6.518965 6.984065 5.632350 2.520276 4.354135 0.000000 11.383479 6.619715 7.179862 7.465628 7.267861 7.541648 1.016177 4.789896 4.054501 4.555730 2.100385 2.658798 3.371980 9.153936 8.612643 10.407659 8.670189 11.139097 9.515691 10.728196 4.783504 5.522086 2.466326 3.701024 8.106618 9.273843 7.776092 12.134563 9.372003 0.000000 11.231414 6.619578 7.507198 7.114930 7.339956 7.354529 1.016170 4.790436 4.555624 4.055798 2.100244 3.371925 2.659690 8.746907 8.423934 10.022504 8.017595 10.597513 8.702251 9.990826 5.519494 4.788816 3.700650 2.467443 8.288412 9.244613 7.071014 11.626985 8.384542 1.742630 0.000000 4.946999 8.715376 10.096236 8.345320 7.534791 6.196474 10.710706 8.934742 9.880508 8.462162 9.962786 10.357872 9.018911 3.957823 5.424476 3.422561 3.441458 2.172765 2.188339 1.094933 10.399212 7.900133 11.200305 8.915465 8.024674 6.016135 4.359924 2.515203 2.522228 11.466720 10.637589 0.000000 C13H12ClN3O2S 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 0 297.6759999999998 AuxInfo=1/0/N:19,20,17,18,12,13,9,10,15,14,11,8,16,1,7,6,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s8;s8;s7;s9s11;s10s11;;s6s14;s1s14;s14;s16;s17;s18s19;s9;s10;s12;s13;s5;s15;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340061 0.1256956 0.1095283 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= 11628 NPrTT= 58424 LenC2= 9500 LenP2D= 29288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1673.33459749248 -1672.79072033618 0.543877156294 -1673.39481268897 -0.604092352784 -1673.55699137644 -0.162178687475 -1673.86671264233 -0.309721265885 -1673.92074588427 -0.054033241942 -1673.98964916456 -0.068903280287 -1673.99577497820 -0.006125813640 -1673.99829058207 -0.002515603868 -1673.99877948404 -0.000488901972 -1673.99882499707 -0.000045513033 -1673.99883142440 -0.000006427326 -1673.99877688921 0.000054535185 -1673.99877631415 0.000000575060 -1673.99877643624 -0.000000122090 -1673.99877894482 -0.000002508580 -1673.99877963337 -0.000000688549 -1673.99877965590 -0.000000022526 -1673.99877965687 -0.000000000976 -1673.99877965693 -0.000000000055 -1673.99877965693 0.000000000004 -1673.99877965699 -0.000000000061 -1673.99877966 22 1.667724681222e+03 -7.261308351268e+03 2.259334962564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 9.76D+02 1.86D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 2.37D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 1.57D+00 1.51D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 1.01D-03 3.57D-03. 85 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 2.53D-07 4.59D-05. 19 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 2.30D-11 4.04D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 3.55D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.386 6.354 237.485 13.590 25.760 146.246 587.735 49.486 527.859 31.790 85.352 340.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2766.500S Fri Jan 5 22:25:53 2018 -100.70791 -88.29661 -18.76914 -18.76680 -14.06514 -14.05319 -14.03671 -9.98260 -9.97339 -9.95393 -9.94949 -9.93853 -9.93770 -9.93692 -9.92850 -9.92795 -9.92437 -9.92232 -9.91794 -9.91715 -9.18692 -7.88805 -7.01250 -6.99899 -6.99879 -5.90799 -5.90603 -5.90524 -0.97859 -0.93733 -0.88234 -0.87070 -0.81712 -0.79739 -0.76746 -0.75641 -0.70995 -0.70558 -0.69044 -0.67388 -0.63304 -0.59673 -0.58743 -0.56190 -0.55370 -0.54042 -0.50541 -0.50122 -0.49091 -0.48093 -0.46251 -0.44680 -0.42436 -0.42215 -0.41769 -0.41062 -0.40344 -0.39254 -0.39184 -0.38742 -0.37787 -0.37035 -0.36813 -0.34789 -0.33209 -0.33171 -0.32117 -0.30592 -0.29364 -0.27974 -0.27014 -0.26223 -0.25313 -0.25157 -0.24366 -0.24084 -0.23306 -0.22891 -0.20491 -0.19724 -0.10699 -0.07886 -0.07083 -0.06051 -0.04871 -0.02216 -0.01924 -0.00780 0.01180 0.01687 0.03890 0.06903 0.08275 0.08293 0.09314 0.09833 0.10768 0.11251 0.12602 0.13118 0.13822 0.13906 0.14708 0.15454 0.16073 0.17625 0.19424 0.20176 0.20444 0.21458 0.22955 0.24738 0.25435 0.25761 0.25976 0.26374 0.28641 0.29056 0.29746 0.30877 0.31600 0.31895 0.32617 0.32780 0.33111 0.34249 0.35274 0.35764 0.36319 0.36492 0.36834 0.37370 0.37502 0.38054 0.38334 0.38867 0.39148 0.39737 0.39884 0.40864 0.41162 0.41612 0.42016 0.43192 0.43752 0.44710 0.45918 0.46406 0.47636 0.49286 0.49494 0.49655 0.50689 0.52868 0.55459 0.56101 0.58589 0.59751 0.60254 0.60511 0.60633 0.61392 0.62230 0.62765 0.63684 0.65631 0.67332 0.68165 0.68595 0.69559 0.69997 0.71877 0.72743 0.73879 0.77369 0.77932 0.78068 0.79400 0.81945 0.83925 0.84751 0.87518 0.88110 0.90260 0.91196 0.92630 0.94009 0.95312 0.96910 0.99431 1.00085 1.00801 1.01676 1.02512 1.03668 1.05093 1.10578 1.12340 1.14485 1.17664 1.18547 1.20597 1.21333 1.23973 1.30450 1.33969 1.37486 1.43226 1.44452 1.45600 1.48045 1.56460 5.07086 5.07909 5.13752 5.87432 5.90857 5.92549 7.39209 8.81882 22.25130 22.25640 22.50906 22.51195 22.55031 22.55650 22.58254 22.60450 22.65203 22.67307 22.68325 22.75009 22.76546 31.37145 31.46501 31.50499 41.43575 41.44255 191.63374 217.72141 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 Cl S O O N N 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 -0.067924 0.966578 -0.538523 -0.512712 -0.501451 0.030233 -0.685282 -0.071669 -0.210374 -0.212949 0.515036 -0.384191 -0.386320 0.519990 -0.349504 -0.290288 -0.343594 -0.223240 -0.226602 -0.222687 0.277272 0.281133 0.232036 0.231519 0.304617 0.239163 0.273208 0.256563 0.231757 0.316258 0.316095 0.235851 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 18 19 20 Cl S O O N N N C C C C C C C C C C C C C -0.067924 0.966578 -0.538523 -0.512712 -0.196833 0.030233 -0.052929 -0.071669 0.066898 0.068184 0.515036 -0.152155 -0.154801 0.519990 -0.110341 -0.290288 -0.070386 0.033323 0.005155 0.013163 0.00000 -1.06911811e+00 2.86167532e+00 -1.16596226e+00 3.30385894e+02 6.35440657e+00 2.37485077e+02 1.35901761e+01 2.57598822e+01 1.46246080e+02 -5.7063 -3.7954 -0.0015 -0.0005 0.0011 1.5642 8.3003 14.9160 26.3622 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 8.0410 14.9011 26.3373 50.1844 65.7069 102.1234 106.0102 133.0552 156.2826 165.3618 194.4136 215.0845 233.6406 243.4855 286.7105 291.8814 317.1203 344.8751 386.7561 399.6342 407.5769 411.4248 413.9240 414.9813 439.8829 453.2067 466.9956 501.1208 520.4557 533.1202 602.9428 620.1104 622.4267 685.3046 717.8542 723.6734 727.4561 763.5849 801.7904 815.0541 816.5134 835.1732 859.7364 873.8624 922.5720 950.8484 955.0518 957.8072 967.6112 981.5932 994.3280 1010.7242 1022.3241 1035.4869 1049.9645 1056.0165 1124.0503 1131.9765 1169.9298 1184.3895 1224.9114 1269.8348 1288.2246 1300.8785 1323.8584 1359.6806 1394.5208 1401.0965 1425.8133 1437.0984 1462.7960 1490.5323 1547.2876 1570.5213 1585.6384 1603.3896 1614.7379 1648.7960 3044.5819 3136.0653 3137.7790 3138.0854 3153.3593 3164.7635 3166.7312 3167.8996 3177.2868 3236.5695 3561.4206 3700.2562 6.9113 7.6988 3.8549 7.6279 6.1633 7.3815 5.8765 6.6175 5.0806 9.9333 7.0637 4.3614 8.3923 6.1008 5.5180 6.8199 5.4068 5.2862 6.6746 7.7932 3.9871 3.6370 2.3284 1.3289 1.3435 3.3957 4.5268 3.2939 2.7801 3.6637 6.0353 5.4772 6.8744 5.2283 2.8094 3.6047 2.3337 1.2550 6.8934 5.2273 1.3694 1.8472 3.7145 1.3623 1.5396 11.6359 1.3593 1.3868 1.3851 4.8779 1.3463 6.9683 1.4419 2.2902 3.0640 3.2491 1.6548 1.1934 1.0616 1.1163 1.5909 1.3840 1.4052 1.2925 2.6047 3.3240 2.2834 5.4088 2.4876 3.8565 2.8543 2.9614 6.2350 6.0071 7.3917 6.9881 4.7959 1.2263 1.0883 1.0893 1.0859 1.0892 1.0904 1.0956 1.0952 1.0966 1.0998 1.0745 1.0453 1.1040 0.0003 0.0010 0.0016 0.0113 0.0157 0.0454 0.0389 0.0690 0.0731 0.1600 0.1573 0.1189 0.2699 0.2131 0.2672 0.3423 0.3204 0.3704 0.5882 0.7333 0.3902 0.3627 0.2350 0.1348 0.1532 0.4109 0.5817 0.4873 0.4437 0.6135 1.2927 1.2409 1.5691 1.4467 0.8530 1.1122 0.7276 0.4311 2.6110 2.0460 0.5379 0.7591 1.6176 0.6129 0.7721 6.1983 0.7305 0.7496 0.7641 2.7692 0.7842 4.1941 0.8879 1.4468 1.9902 2.1348 1.2318 0.9009 0.8561 0.9226 1.4063 1.3149 1.3740 1.2888 2.6896 3.6206 2.6163 6.2558 2.9796 4.6927 3.5985 3.8764 8.7948 8.7297 10.9497 10.5849 7.3675 1.9641 5.9436 6.3118 6.2991 6.3194 6.3884 6.4653 6.4711 6.4840 6.5414 6.6316 7.8116 8.9062 1.0480 1.0535 0.0406 0.8678 1.4859 3.1969 0.6590 0.0654 4.2528 9.9025 1.9653 26.7954 9.1153 4.1752 15.5940 16.9055 8.8758 1.3379 37.8839 14.3683 21.7798 68.8025 24.3362 3.2054 333.2865 17.9308 49.5347 102.0625 31.7380 4.0702 10.7414 2.2937 0.3098 19.9365 50.6076 5.6408 383.2835 73.3694 38.3083 78.7869 11.3675 76.0042 53.6983 1.9761 29.2838 56.7922 0.4213 6.5097 0.9906 7.4264 0.5798 55.6513 1.3609 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