Gaussian 09 GINC-KIMIK2027 CBGUSER 000074337 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.21359999999987 0 1 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19412.inp" -scrdir="/scratch/" chk=000074337.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 5 9 12 29 12 5 6 7 18 19 8 12 10 20 11 21 13 14 11 22 23 15 24 16 25 17 26 17 27 28 1.8178 1.7891 1.3604 0.981 1.2341 1.4941 1.3949 1.3949 1.0953 1.0972 1.3949 1.4566 1.3948 1.0869 1.3948 1.087 1.3913 1.3915 1.3949 1.086 1.086 1.395 1.087 1.3949 1.0872 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 5 5 6 1 1 1 4 4 18 4 4 8 4 4 10 6 6 11 1 1 13 7 7 11 8 8 10 2 2 3 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 5 5 5 5 5 5 6 6 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 9 29 6 7 7 4 18 19 18 19 19 8 12 12 10 20 20 11 21 21 13 14 14 11 22 22 10 23 23 3 6 6 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 101.3629 111.8361 121.1058 118.8953 119.9989 112.4509 109.5242 108.3382 111.3958 109.5385 105.3026 119.9927 121.1328 118.8745 120.0012 120.8698 119.1289 120.0085 120.6754 119.3161 119.7617 119.75 120.4883 120.0053 120.0127 119.9819 119.9934 120.005 120.0016 122.2778 112.3878 125.3344 119.7539 121.2259 119.0202 119.7582 121.2148 119.027 120.0016 120.0066 119.9918 119.9988 120.011 119.9902 119.9992 120.0039 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 29 29 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 8 8 4 4 20 20 6 6 21 21 1 1 14 14 1 1 13 13 7 7 22 22 9 9 24 24 9 9 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 18 19 13 14 3 6 1 18 19 1 18 19 8 12 8 12 10 20 10 20 11 21 11 21 2 3 2 3 11 22 11 22 10 23 10 23 15 24 15 24 16 25 16 25 8 23 8 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -179.9971 55.5778 -58.7862 89.9986 -89.9997 -0.1153 179.9425 -89.9231 33.4631 149.5551 89.9947 -146.6191 -30.5271 179.9255 -0.0365 0.0086 -179.9534 -179.932 -0.0203 -0.0132 179.8984 0.0011 -179.983 179.964 -0.0202 -90.095 89.965 89.9426 -89.9974 0.0082 179.9742 -179.905 0.061 -0.0062 -179.9898 179.9782 -0.0054 179.9935 -0.0376 -0.0083 179.9607 -179.9951 0.0615 0.0067 -179.9368 0.0015 179.9851 -179.9645 0.0191 0.0035 179.9915 -179.9661 0.0219 -0.0003 -179.9794 179.9444 -0.0347 0.0028 179.9948 -179.9852 0.0068 -0.0044 -179.9965 179.9747 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7527 LenP2D= 24346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.81D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00456 0.00581 0.01001 0.01646 0.01892 0.01973 0.02080 0.02122 0.02144 0.02146 0.02159 0.02160 0.02160 0.02163 0.02179 0.02183 0.02200 0.02208 0.02255 0.02342 0.02519 0.02598 0.05184 0.06092 0.07388 0.11258 0.12592 0.14225 0.15248 0.15846 0.15986 0.15992 0.16003 0.16007 0.16041 0.16047 0.16090 0.17308 0.20212 0.21594 0.22001 0.22062 0.22306 0.23030 0.23591 0.23704 0.24513 0.24844 0.25938 0.26592 0.30879 0.33448 0.33889 0.34189 0.34983 0.35167 0.35176 0.35223 0.35255 0.35269 0.35275 0.35278 0.35559 0.37861 0.39582 0.40903 0.42606 0.42772 0.43558 0.45438 0.46176 0.46427 0.46615 0.46808 0.47017 0.47587 0.51013 0.51626 0.69355 0.89719 RFO step: Lambda=-6.60010438D-09. 1 2 0.00088243 0.00000029 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.65624 3.48935 2.65208 1.88136 2.37412 2.85467 2.70813 2.68789 2.06881 2.08387 2.69375 2.82641 2.65996 2.07175 2.65499 2.06860 2.67492 2.67423 2.67501 2.07039 2.06912 2.67227 2.06925 2.67363 2.06849 2.67521 2.07100 2.67202 2.06976 2.07064 1.75449 1.88583 2.18592 2.04245 2.05394 1.96058 1.86188 1.78203 1.98347 1.93981 1.92434 2.08854 2.20803 1.98661 2.13378 2.06332 2.08600 2.11938 2.05434 2.10946 2.08700 2.09720 2.09868 2.08887 2.09437 2.09993 2.08163 2.09754 2.10401 2.09718 2.01101 2.17421 2.09095 2.08558 2.10664 2.08994 2.08761 2.10564 2.09632 2.09021 2.09665 2.09757 2.08820 2.09740 2.09282 2.09569 2.09467 1.34778 -0.83648 -2.85608 1.61499 -1.55338 -0.07408 3.10801 -1.71492 0.40104 2.58388 1.38057 -2.78666 -0.60381 3.07773 -0.06380 -0.01749 3.12417 -3.09833 0.02818 0.00075 3.12726 0.02102 -3.12360 -3.12062 0.01794 -0.32086 2.86326 2.82079 -0.27828 0.01312 -3.13347 -3.11319 0.02340 -0.00706 3.13088 3.13766 -0.00759 3.12283 -0.01487 0.00804 -3.12966 -3.12891 0.01261 -0.01427 3.12725 -0.00990 3.13536 3.13671 -0.00121 0.00331 -3.13377 3.14097 0.00388 0.00919 -3.12819 -3.13233 0.01347 -0.00837 3.13685 3.12870 -0.00927 0.00209 3.14007 3.13945 -0.00576 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 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0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00049 -0.00051 -0.00052 0.00011 0.00018 -0.00012 -0.00005 0.00011 0.00013 0.00011 0.00007 0.00009 0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00024 -0.00017 -0.00022 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00005 -0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00006 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00011 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00009 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00030 -0.00026 -0.00023 0.00033 0.00022 0.00010 0.00017 0.00027 0.00023 0.00024 0.00029 0.00025 0.00027 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00050 -0.00043 -0.00048 -0.00041 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00011 -0.00009 0.00000 0.00001 0.00010 0.00003 -0.00001 -0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00078 -0.00076 -0.00075 0.00044 0.00040 -0.00002 0.00012 0.00037 0.00036 0.00036 0.00036 0.00034 0.00034 -0.00005 -0.00001 -0.00003 0.00001 0.00004 0.00003 0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00074 -0.00059 -0.00070 -0.00055 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 3.65630 3.48936 2.65210 1.88136 2.37410 2.85464 2.70815 2.68789 2.06880 2.08387 2.69372 2.82641 2.65996 2.07176 2.65499 2.06860 2.67491 2.67424 2.67500 2.07039 2.06912 2.67227 2.06925 2.67363 2.06849 2.67520 2.07100 2.67201 2.06976 2.07063 1.75453 1.88587 2.18593 2.04246 2.05393 1.96060 1.86187 1.78202 1.98345 1.93983 1.92434 2.08856 2.20801 1.98662 2.13377 2.06333 2.08598 2.11938 2.05435 2.10945 2.08705 2.09714 2.09869 2.08888 2.09436 2.09994 2.08163 2.09753 2.10402 2.09718 2.01100 2.17422 2.09094 2.08559 2.10665 2.08994 2.08760 2.10564 2.09632 2.09021 2.09664 2.09756 2.08821 2.09740 2.09283 2.09567 2.09468 1.34699 -0.83724 -2.85683 1.61543 -1.55298 -0.07410 3.10812 -1.71455 0.40139 2.58424 1.38093 -2.78632 -0.60347 3.07768 -0.06381 -0.01752 3.12418 -3.09829 0.02821 0.00078 3.12727 0.02104 -3.12358 -3.12064 0.01793 -0.32159 2.86266 2.82010 -0.27883 0.01311 -3.13347 -3.11319 0.02341 -0.00706 3.13087 3.13765 -0.00760 3.12277 -0.01491 0.00802 -3.12967 -3.12886 0.01264 -0.01426 3.12724 -0.00990 3.13537 3.13670 -0.00122 0.00332 -3.13375 3.14096 0.00389 0.00919 -3.12821 -3.13231 0.01348 -0.00837 3.13683 3.12869 -0.00930 0.00209 3.14008 3.13946 -0.00573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003118 0.000882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504549e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 5 9 12 29 12 5 6 7 18 19 8 12 10 20 11 21 13 14 11 22 23 15 24 16 25 17 26 17 27 28 1.9348 1.8465 1.4034 0.9956 1.2563 1.5106 1.4331 1.4224 1.0948 1.1027 1.4255 1.4957 1.4076 1.0963 1.405 1.0947 1.4155 1.4151 1.4156 1.0956 1.0949 1.4141 1.095 1.4148 1.0946 1.4157 1.0959 1.414 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 5 5 6 1 1 1 4 4 18 4 4 8 4 4 10 6 6 11 1 1 13 7 7 11 8 8 10 2 2 3 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 5 5 5 5 5 5 6 6 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 9 29 6 7 7 4 18 19 18 19 19 8 12 12 10 20 20 11 21 21 13 14 14 11 22 22 10 23 23 3 6 6 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 100.5248 108.05 125.2441 117.0238 117.682 112.3331 106.678 102.1028 113.6445 111.1428 110.2566 119.6648 126.5109 113.8243 122.2563 118.2193 119.5188 121.4316 117.7049 120.8633 119.5761 120.1607 120.2453 119.6837 119.9984 120.3172 119.2687 120.1802 120.5507 120.1594 115.2226 124.5733 119.8029 119.4951 120.7016 119.7446 119.6112 120.6442 120.1101 119.7601 120.1293 120.182 119.6451 120.1724 119.9098 120.0741 120.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 29 29 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 8 8 4 4 20 20 6 6 21 21 1 1 14 14 1 1 13 13 7 7 22 22 9 9 24 24 9 9 25 25 13 13 26 26 14 14 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 18 19 13 14 3 6 1 18 19 1 18 19 8 12 8 12 10 20 10 20 11 21 11 21 2 3 2 3 11 22 11 22 10 23 10 23 15 24 15 24 16 25 16 25 8 23 8 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 77.2219 -47.9268 -163.6413 92.5322 -89.0019 -4.2444 178.0757 -98.2577 22.9776 148.0455 79.1009 -159.6637 -34.5959 176.341 -3.6556 -1.0019 179.0016 -177.5212 1.6146 0.0429 179.1787 1.2044 -178.9692 -178.7986 1.0278 -18.3837 164.0526 161.6195 -15.9441 0.752 -179.5344 -178.3729 1.3408 -0.4044 179.3862 179.7747 -0.4347 178.9249 -0.852 0.4604 -179.3165 -179.2732 0.7227 -0.8177 179.1782 -0.567 179.6432 179.7202 -0.0696 0.1899 -179.5517 179.9641 0.2225 0.5265 -179.2322 -179.4694 0.772 -0.4795 179.7281 179.2611 -0.5313 0.12 179.9126 179.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609549 0.000000 3.706994 2.273051 0.000000 2.758806 3.206378 3.286165 0.000000 1.817770 3.453347 3.487193 1.494101 0.000000 3.564458 2.341308 2.392494 1.394915 2.516257 0.000000 3.536419 4.436505 4.554331 1.394886 2.488406 2.416026 0.000000 4.763949 3.175656 3.254782 2.415980 3.793446 1.394921 2.789641 0.000000 1.789051 5.424284 4.810666 4.164065 2.790423 4.996548 4.959965 6.312960 0.000000 4.742965 4.927897 5.060671 2.415938 3.774960 2.789737 1.394782 2.415850 6.283971 0.000000 5.252741 4.414276 4.531762 2.789802 4.283721 2.416070 2.415983 1.394796 6.864097 1.394880 0.000000 3.735711 1.360374 1.234116 2.483645 2.920076 1.456602 3.758015 2.455569 4.882031 4.246152 3.739510 0.000000 2.758189 6.546848 6.120757 4.926051 3.562015 5.979491 5.430589 7.243445 1.391308 6.797336 7.595621 6.067730 0.000000 2.758178 5.351286 4.734919 4.926031 3.562003 5.475698 5.949096 6.843047 1.391488 7.227322 7.612720 4.981818 2.415879 0.000000 4.058475 7.456751 7.152669 6.182231 4.748816 7.189015 6.729863 8.497904 2.409985 8.113099 8.904262 7.133553 1.394964 2.789609 0.000000 4.058440 6.432527 6.009641 6.182157 4.748763 6.775693 7.154766 8.159229 2.410112 8.476538 8.918782 6.236022 2.789741 1.394870 2.415889 0.000000 4.571944 7.406820 7.105371 6.722812 5.242375 7.533881 7.492688 8.903177 2.782893 8.868247 9.497939 7.205728 2.416066 2.415905 1.394847 1.394792 0.000000 2.415532 2.782049 3.186237 2.150824 1.095305 2.696093 3.347308 4.060790 2.920260 4.519350 4.802942 2.593823 3.846525 3.268228 4.823266 4.375967 5.043857 0.000000 2.400634 4.243596 4.566627 2.128990 1.097168 3.360060 2.609915 4.508384 2.931769 3.980800 4.754439 3.909543 3.272349 3.874524 4.391529 4.856836 5.072058 1.742924 0.000000 3.584225 5.266368 5.385798 2.163986 2.700711 3.406788 1.086895 3.876445 4.797920 2.145377 3.394999 4.644328 4.989990 5.944553 6.261131 7.045479 7.181284 3.669943 2.416460 0.000000 5.563943 3.261085 3.306316 3.405612 4.675747 2.162086 3.876618 1.087032 7.080087 3.396328 2.147516 2.674652 8.108649 7.459593 9.330888 8.772659 9.626499 4.779974 5.464956 4.963365 0.000000 5.524125 5.984486 6.128608 3.400174 4.641491 3.875741 2.154099 3.399891 7.025098 1.086004 2.153860 5.332134 7.381232 8.068860 8.691316 9.282333 9.559182 5.454981 4.672480 2.467084 4.291106 0.000000 6.291098 5.222944 5.341993 3.875826 5.369725 3.400248 3.400132 2.154046 7.931963 2.154085 1.086023 4.608236 8.655339 8.676202 9.974012 9.992049 10.580323 5.870009 5.818005 4.289403 2.470141 2.480623 0.000000 2.910478 6.917491 6.512913 4.816940 3.629235 6.017945 5.040716 7.171714 2.164573 6.373887 7.323952 6.358555 1.087007 3.407488 2.144460 3.876632 3.394426 4.174294 3.159734 4.427037 8.116636 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0.981031 2.388012 4.062838 4.096769 3.208543 5.352064 4.027611 5.657837 5.879590 5.325293 1.950854 6.850373 5.339524 7.643391 6.324843 7.413448 3.281093 4.907776 6.150207 3.961367 6.944767 6.097755 7.351145 4.596164 8.618323 6.443328 8.253302 0.000000 0.8858124 0.2281315 0.1946405 -9.92839 -9.92599 -9.92353 -9.91628 -9.91244 -9.91200 -9.91144 -9.90988 -9.90960 -9.90913 -9.90902 -9.90869 -7.67491 -5.69852 -5.69300 -5.68295 -1.04040 -0.95021 -0.81021 -0.79820 -0.74711 -0.71711 -0.70616 -0.68795 -0.66342 -0.62206 -0.59773 -0.56080 -0.55575 -0.54413 -0.52723 -0.48834 -0.46974 -0.45005 -0.43984 -0.41864 -0.41529 -0.41331 -0.40268 -0.39330 -0.38903 -0.38366 -0.37962 -0.36549 -0.34869 -0.34487 -0.34072 -0.32168 -0.31755 -0.31381 -0.31132 -0.28469 -0.27854 -0.25260 -0.24073 -0.23631 -0.22888 -0.22315 -0.18692 -0.05835 -0.05236 -0.04837 -0.04189 -0.03962 0.03374 0.04044 0.05725 0.08677 0.09556 0.10277 0.11575 0.12187 0.12377 0.13031 0.13223 0.13607 0.14117 0.14460 0.16209 0.16807 0.17157 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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 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199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74102 1.22738 0.97730 1.00815 1.07070 0.87373 1.78928 1.81300 1.79494 0.21211 0.20832 0.21181 0.58706 0.89076 0.65223 0.26513 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0.75779 0.50685 0.91203 0.93711 0.77525 0.03104 0.12904 0.20599 1.17439 0.81413 0.75780 0.49837 0.90839 0.93810 0.77801 0.05237 0.07412 0.22022 1.17439 0.81412 0.75786 0.49866 0.90453 0.94382 0.77604 0.01373 0.12250 0.20852 1.17439 0.81414 0.75763 0.51462 0.92544 0.92073 0.77616 0.15686 -0.03071 0.22611 0.51419 0.19513 0.51359 0.19995 0.51917 0.22823 0.51887 0.22932 0.51999 0.24165 0.51954 0.24071 0.51778 0.22393 0.51677 0.21719 0.51999 0.24416 0.51991 0.24376 0.52008 0.24354 0.47823 0.13979 0.2877 0.5148 -3.0306 3.0874 -86.1971 -91.4614 -115.7922 -2.6220 -4.1401 3.7274 11.6198 6.3555 -17.9753 -2.6220 -4.1401 3.7274 -23.6373 -25.3866 -17.7818 -9.0622 3.6546 -12.9368 -1.7246 -4.0514 -32.1492 -7.1390 -5016.4774 -1093.8359 -363.9094 -41.6001 -197.6397 1.8744 57.5505 -3.2576 -7.2844 -1029.2476 -1116.5166 -290.5150 -14.8773 16.6492 -1.3520 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 0 232.21359999999987 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026348 0.000000 5.311060 2.306429 0.000000 2.871701 2.973926 3.749580 0.000000 1.934798 2.874414 4.423347 1.510625 0.000000 3.823163 2.448592 2.438849 1.433082 2.614233 0.000000 3.509287 4.376570 4.874685 1.422370 2.501533 2.443516 0.000000 4.968225 3.685232 2.815891 2.471391 3.894655 1.425472 2.799528 0.000000 1.846486 3.482010 4.390310 3.496630 2.908282 3.774769 4.490381 4.896503 0.000000 4.738876 5.166272 5.076799 2.478212 3.822046 2.840461 1.407591 2.433590 5.474299 0.000000 5.358202 4.889001 4.217376 2.867890 4.374259 2.468734 2.441011 1.404959 5.646958 1.415552 0.000000 4.279122 1.403423 1.256331 2.615593 3.195795 1.495672 3.868112 2.447735 3.673709 4.328211 3.770821 0.000000 2.827248 3.631832 4.806276 4.544488 3.707113 4.707146 5.688940 5.925133 1.415509 6.733035 6.835032 4.208044 0.000000 2.835110 3.843211 3.938785 3.692234 3.675311 3.592394 4.555177 4.381584 1.415139 5.213497 5.136030 3.530417 2.454437 0.000000 4.147801 4.100881 4.801471 5.516343 4.903209 5.351852 6.716025 6.431689 2.448077 7.606008 7.480133 4.560041 1.414102 2.831174 0.000000 4.153397 4.282494 3.927001 4.836217 4.876543 4.400150 5.786495 5.043366 2.447659 6.300596 5.967023 3.937743 2.830138 1.414822 2.449417 0.000000 4.674172 4.400670 4.379672 5.638147 5.390452 5.217718 6.757235 6.042072 2.827825 7.417829 7.097698 4.434679 2.452003 2.452051 1.415659 1.413971 0.000000 2.481482 2.101915 4.070009 2.192497 1.094768 2.815000 3.425380 4.221077 2.921109 4.646708 4.969477 2.865872 3.326414 3.816786 4.425540 4.800673 5.056285 0.000000 2.419533 3.761450 5.415010 2.167881 1.102734 3.457238 2.654051 4.610887 3.805409 4.043580 4.854444 4.165782 4.528051 4.666778 5.813496 5.919815 6.408286 1.802912 0.000000 3.416449 5.063847 5.850801 2.167894 2.654621 3.433548 1.096326 3.895689 4.779176 2.168852 3.432783 4.770446 5.955399 5.049301 7.121918 6.383540 7.305237 3.694417 2.404110 0.000000 5.794790 3.931668 2.419972 3.448505 4.771282 2.163597 3.893875 1.094654 5.428882 3.434588 2.179468 2.569806 6.332806 4.757912 6.617215 5.127636 6.070409 4.925669 5.563137 4.989970 0.000000 5.453172 6.241237 6.145643 3.463840 4.674648 3.935988 2.173418 3.430226 6.350074 1.095603 2.184003 5.423305 7.651890 6.084501 8.568761 7.204416 8.372268 5.577049 4.718563 2.495642 4.348386 0.000000 6.392829 5.827222 4.847926 3.962808 5.468870 3.458460 3.437311 2.172439 6.612032 2.185939 1.094932 4.619751 7.809123 5.963592 8.366236 6.676280 7.859169 6.051294 5.926203 4.342190 2.516972 2.525155 0.000000 2.939482 3.937488 5.512266 4.880863 3.754489 5.243423 6.010369 6.564489 2.174616 7.190084 7.431352 4.780445 1.095000 3.442133 2.186293 3.925083 3.448571 3.270099 4.369931 6.131633 7.050639 8.079520 8.457618 0.000000 2.954982 4.279864 4.121610 3.381756 3.701916 3.340401 3.951976 3.871547 2.175209 4.430742 4.392337 3.687858 3.442613 1.094600 3.925706 2.186000 3.447418 4.112081 4.623810 4.471809 4.341875 5.219663 5.159455 4.339628 0.000000 5.004085 4.688788 5.510643 6.424868 5.696345 6.253232 7.672822 7.370897 3.440225 8.606797 8.472003 5.329046 2.176979 3.927056 1.095927 3.443431 2.182353 5.086125 6.540136 8.050397 7.508216 9.584458 9.365189 2.517179 5.021552 0.000000 5.010954 4.958093 4.086157 5.356075 5.649434 4.745197 6.176367 5.091177 3.438507 6.460403 5.960188 4.347304 3.925393 2.175846 3.443405 1.095272 2.180753 5.651193 6.701910 6.857573 5.017373 7.317433 6.514084 5.020327 2.514549 4.350769 0.000000 5.769900 5.143071 4.839400 6.606928 6.428593 6.044043 7.734497 6.755419 3.923556 8.307299 7.862259 5.131703 3.444785 3.444384 2.181601 2.179455 1.095734 6.037592 7.460276 8.335533 6.631625 9.268712 8.545743 4.355543 4.353455 2.514872 2.512594 0.000000 4.736458 0.995572 2.348449 3.947959 3.791092 3.287241 5.350473 4.387175 3.890546 6.082182 5.681673 1.956169 3.729788 4.198670 3.883892 4.328469 4.179244 2.926657 4.670674 6.050366 4.426388 7.168030 6.553523 4.046778 4.792294 4.299149 4.985788 4.758937 0.000000 0.6530343 0.3471215 0.2862619 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= 197 197 198 198 198 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7834 LenP2D= 25803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.89051895736 -1087.89552191387 -0.005002956509 -1088.08231554485 -0.186793630983 -1087.34728801002 0.735027534835 -1088.13285467450 -0.785566664481 -1088.20007326068 -0.067218586182 -1088.20229123779 -0.002217977107 -1088.20239445541 -0.000103217626 -1088.20241348189 -0.000019026478 -1088.20253162868 -0.000118146791 -1088.20253094521 0.000000683473 -1088.20253207994 -0.000001134736 -1088.20253217066 -0.000000090716 -1088.20253226907 -0.000000098414 -1088.20253227275 -0.000000003675 -1088.20253227283 -0.000000000082 -1088.20253227284 -0.000000000005 -1088.20253227283 0.000000000010 -1088.20253227 18 1.084854353328e+03 -4.976894782901e+03 1.592868941294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13177395e-01 2.02541846e-01 -1.19231240e+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 16 8 8 6 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 -0.009063933 0.004834093 0.042592109 -0.005622527 -0.000335552 -0.030812067 0.009173619 -0.015743444 0.023022814 0.018290781 0.003796066 -0.001154099 -0.002438402 -0.000183363 -0.033346117 -0.010995847 0.007118159 -0.001585360 -0.003037674 0.009477746 0.000658016 -0.010895897 -0.005393574 0.002278778 -0.005540796 0.000421165 -0.002929344 -0.003995603 0.011372588 -0.000249532 -0.011025385 0.000807641 0.002490898 0.004646613 -0.001825250 0.008206822 0.002465405 0.014858947 -0.001869943 -0.001092823 -0.015609671 0.001014779 0.007554860 0.008531936 -0.002913500 0.005599323 -0.009998018 -0.001204159 0.012487934 -0.001589854 -0.004575209 0.000959424 -0.007207278 -0.000585948 0.001637656 0.004754311 -0.002091891 0.005730073 0.002677602 -0.000948862 -0.002278585 -0.005329690 0.000516804 -0.002647859 0.005934449 -0.000231384 -0.006202286 0.000432958 0.000945838 -0.004812871 0.003920929 0.001933419 -0.005515983 -0.002246087 0.002762424 0.003411474 0.005386513 -0.001447940 0.002235801 -0.006098403 -0.000299709 0.006327008 -0.000808289 -0.002222820 0.004646502 -0.011956629 0.002045182 0.042592109 0.009355144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.22737619628 -1088.22745021209 -0.000074015818 -1088.22744850549 0.000001706606 -1088.22755220420 -0.000103698716 -1088.22755186128 0.000000342920 -1088.22755249469 -0.000000633403 -1088.22755266005 -0.000000165366 -1088.22755269354 -0.000000033489 -1088.22755269440 -0.000000000863 -1088.22755269450 -0.000000000098 -1088.22755269455 -0.000000000049 -1088.22755269451 0.000000000037 -1088.22755269 12 1.083655794221e+03 -5.069228555948e+03 1.639883554651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -88.079217 -18.812493 -18.764459 -10.040570 -9.939003 -9.937401 -9.936567 -9.927723 -9.923284 -9.919763 -9.919084 -9.918175 -9.914343 -9.913873 -9.913692 -9.912644 -9.912208 -7.679899 -5.703361 -5.698881 -5.688451 -1.017854 -0.934377 -0.798195 -0.784946 -0.731298 -0.706525 -0.697643 -0.680949 -0.655020 -0.610731 -0.592832 -0.551190 -0.548873 -0.538484 -0.523874 -0.478891 -0.462440 -0.443968 -0.428939 -0.412608 -0.408165 -0.407591 -0.400842 -0.395133 -0.381657 -0.379570 -0.375468 -0.366449 -0.349507 -0.338673 -0.335324 -0.318627 -0.313380 -0.311318 -0.308589 -0.280177 -0.276878 -0.244145 -0.241162 -0.233906 -0.231909 -0.222316 -0.194111 -0.093349 -0.062666 -0.045523 -0.043144 -0.006333 0.022768 0.023581 0.038370 0.090354 0.092673 0.100051 0.113600 0.123223 0.125275 0.127244 0.132562 0.135592 0.137105 0.148368 0.148464 0.159337 0.168776 0.179443 0.194537 0.211782 0.214138 0.220141 0.226446 0.238112 0.251268 0.264428 0.270032 0.273711 0.276301 0.286569 0.295780 0.305441 0.305802 0.317936 0.322113 0.336252 0.340186 0.344923 0.348682 0.357397 0.360757 0.363910 0.370158 0.372949 0.373611 0.388052 0.395168 0.400173 0.407391 0.414007 0.423290 0.431818 0.433838 0.437972 0.452592 0.458576 0.462992 0.483974 0.490551 0.515278 0.524970 0.536255 0.557095 0.572636 0.591269 0.592144 0.604829 0.606097 0.612256 0.616131 0.636828 0.645845 0.657192 0.673668 0.692734 0.705721 0.721436 0.740316 0.749510 0.754562 0.786267 0.818144 0.830418 0.836252 0.872029 0.901524 0.911461 0.914888 0.920731 0.941589 0.962258 0.978150 0.997201 1.004273 1.032407 1.054954 1.066372 1.105826 1.124349 1.139478 1.147593 1.179877 1.197288 1.232276 1.241106 1.286094 1.308240 1.352179 1.467398 1.489499 1.614632 1.755407 5.160584 5.195322 5.239101 7.483695 22.266744 22.299566 22.483572 22.523198 22.548855 22.563873 22.570570 22.617045 22.645471 22.654442 22.666778 22.691775 22.767320 22.770217 41.468315 41.556135 191.733401 121.096160 29.115821 29.116986 15.956443 15.955537 15.954099 15.956152 15.955925 15.955663 15.954213 15.955612 15.954472 15.956050 15.955091 15.956474 15.955076 15.955985 18.393257 17.453425 17.460418 17.473810 2.504038 2.847446 1.504752 1.515564 1.628242 1.670689 1.684511 1.613090 1.722414 1.830667 1.740401 1.458786 1.457123 1.700227 1.604127 1.329557 1.156036 1.395485 1.468251 1.838904 1.504841 1.450836 1.329362 1.600418 1.267844 1.202810 1.442481 1.329063 1.920209 1.354031 1.031075 1.401349 1.567115 1.454177 1.372129 1.755669 2.267814 1.538200 1.215982 2.173883 1.212981 1.364062 1.914591 1.827507 1.510562 1.426077 1.398593 1.958072 1.964971 2.033534 1.588666 1.666147 1.396704 1.586339 1.340881 1.305769 1.234117 1.234360 1.367156 1.371076 1.271813 1.807969 1.368074 1.560253 1.347834 1.533919 1.370859 1.223846 1.092120 1.408038 1.203344 1.252291 1.342010 1.246879 1.632045 1.214647 1.478414 1.497620 1.590492 1.542613 1.500470 1.434664 1.559665 1.745250 1.587339 1.920920 1.780555 1.705953 1.845316 1.801337 1.574276 1.745388 1.497811 1.690536 1.724307 1.968791 1.975186 1.784609 1.882283 1.905586 2.217837 2.367680 1.993299 2.233052 1.886261 1.897877 2.401063 2.084262 1.850217 2.195125 2.569706 2.120693 2.254361 2.100590 2.451692 2.294663 3.201418 2.810435 2.566866 2.143612 2.259406 2.365491 2.495554 2.386397 2.662864 2.634455 2.526509 2.655314 2.580333 2.541732 2.606556 2.768354 2.874219 2.648054 2.929082 2.927050 2.924117 2.951179 2.946545 3.050800 3.010297 3.074526 3.098190 3.120807 2.905564 2.729389 2.848998 2.660672 2.695608 2.690164 2.841785 3.007577 2.649463 2.752055 2.724256 2.765757 2.906529 2.936117 4.885656 5.238832 13.890349 13.833500 13.876869 29.760393 57.411620 57.405510 57.405108 57.406554 57.406771 57.404727 57.403434 57.395307 57.396473 57.393797 57.394637 57.395600 57.381178 57.382330 105.852926 105.839993 495.275843 1.083655794221D+03 PT8032S Tue Jun 6 18:17:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O C 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 0.266571 -0.386575 -0.202829 0.373584 -0.916330 0.284475 -0.379417 -0.371021 -0.206705 -0.233680 -0.235288 -0.008036 -0.250346 -0.243514 -0.215897 -0.214158 -0.235376 0.290683 0.286462 0.252596 0.251806 0.238359 0.239751 0.258294 0.266046 0.235850 0.236330 0.236388 0.381978 0.00000 -9.93740 -9.93657 -9.92772 -9.92328 -9.91976 -9.91908 -9.91817 -9.91434 -9.91387 -9.91369 -9.91264 -9.91221 -7.67990 -5.70336 -5.69888 -5.68845 -1.01785 -0.93438 -0.79819 -0.78495 -0.73130 -0.70653 -0.69764 -0.68095 -0.65502 -0.61073 -0.59283 -0.55119 -0.54887 -0.53848 -0.52387 -0.47889 -0.46244 -0.44397 -0.42894 -0.41261 -0.40816 -0.40759 -0.40084 -0.39513 -0.38166 -0.37957 -0.37547 -0.36645 -0.34951 -0.33867 -0.33532 -0.31863 -0.31338 -0.31132 -0.30859 -0.28018 -0.27688 -0.24414 -0.24116 -0.23391 -0.23191 -0.22232 -0.19411 -0.09335 -0.06267 -0.04552 -0.04314 -0.00633 0.02277 0.02358 0.03837 0.09035 0.09267 0.10005 0.11360 0.12322 0.12527 0.12724 0.13256 0.13559 0.13711 0.14837 0.14846 0.15934 0.16878 0.17944 0.19454 0.21178 0.21414 0.22014 0.22645 0.23811 0.25127 0.26443 0.27003 0.27371 0.27630 0.28657 0.29578 0.30544 0.30580 0.31794 0.32211 0.33625 0.34019 0.34492 0.34868 0.35740 0.36076 0.36391 0.37016 0.37295 0.37361 0.38805 0.39517 0.40017 0.40739 0.41401 0.42329 0.43182 0.43384 0.43797 0.45259 0.45858 0.46299 0.48397 0.49055 0.51528 0.52497 0.53626 0.55709 0.57264 0.59127 0.59214 0.60483 0.60610 0.61226 0.61613 0.63683 0.64584 0.65719 0.67367 0.69273 0.70572 0.72144 0.74032 0.74951 0.75456 0.78627 0.81814 0.83042 0.83625 0.87203 0.90152 0.91146 0.91489 0.92073 0.94159 0.96226 0.97815 0.99720 1.00427 1.03241 1.05495 1.06637 1.10583 1.12435 1.13948 1.14759 1.17988 1.19729 1.23228 1.24111 1.28609 1.30824 1.35218 1.46740 1.48950 1.61463 1.75541 5.16058 5.19532 5.23910 7.48370 22.26674 22.29957 22.48357 22.52320 22.54886 22.56387 22.57057 22.61705 22.64547 22.65444 22.66678 22.69177 22.76732 22.77022 41.46832 41.55614 191.73340 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 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 -88.07922 -18.81249 -18.76446 -10.04057 -9.93900 -9.93740 -9.93657 -9.92772 -9.92328 -9.91976 -9.91908 -9.91817 -9.91434 -9.91387 -9.91369 -9.91264 -9.91221 -7.67990 -5.70336 -5.69888 -5.68845 -1.01785 -0.93438 -0.79819 -0.78495 -0.73130 -0.70653 -0.69764 -0.68095 -0.65502 -0.61073 -0.59283 -0.55119 -0.54887 -0.53848 -0.52387 -0.47889 -0.46244 -0.44397 -0.42894 -0.41261 -0.40816 -0.40759 -0.40084 -0.39513 -0.38166 -0.37957 -0.37547 -0.36645 -0.34951 -0.33867 -0.33532 -0.31863 -0.31338 -0.31132 -0.30859 -0.28018 -0.27688 -0.24414 -0.24116 -0.23391 -0.23191 -0.22232 -0.19411 -0.09335 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74106 1.22732 0.97831 1.00751 1.07421 0.87148 1.79592 1.79506 1.80368 0.21164 0.21184 0.21044 0.66300 0.65087 0.76253 0.54330 0.52996 0.74543 1.13236 0.85937 0.95156 0.89759 1.13791 1.19084 1.11839 0.37300 0.42165 0.36438 1.13253 0.85915 0.97485 0.86166 1.14719 1.04594 1.18161 0.41349 0.21372 0.42314 1.17444 0.81385 0.75835 0.39251 0.85143 0.90201 0.81045 -0.02387 -0.22851 0.08890 1.17432 0.81408 0.71048 0.90043 0.84090 0.93110 0.87347 0.17232 0.25958 0.21874 1.17434 0.81389 0.75050 0.48653 0.86412 0.90619 0.83854 0.04499 -0.13939 0.14509 1.17439 0.81403 0.75473 0.54697 0.86158 0.93937 0.81033 0.06995 0.20170 0.16033 1.17441 0.81399 0.75616 0.56199 0.85015 0.96011 0.79251 0.09699 0.18007 0.15971 1.17446 0.81402 0.74332 0.60269 0.85790 0.83285 0.86955 0.10659 0.05921 0.12082 1.17444 0.81412 0.75910 0.52890 0.86986 0.92243 0.80581 0.14910 0.01210 0.19649 1.17440 0.81415 0.75478 0.53636 0.87581 0.91702 0.81728 0.15971 -0.00607 0.19074 1.17465 0.81376 0.80525 0.27280 0.78752 0.86970 0.77692 0.15698 0.10157 0.12966 1.17443 0.81406 0.75696 0.53055 0.85052 0.90212 0.84746 0.05070 0.11546 0.20401 1.17443 0.81403 0.75837 0.52793 0.87298 0.87895 0.84789 0.21013 -0.02810 0.18469 1.17443 0.81417 0.75660 0.51807 0.87113 0.88224 0.84840 0.18740 0.00874 0.16132 1.17443 0.81416 0.75812 0.51427 0.85268 0.89827 0.85020 0.06024 0.10870 0.17110 1.17443 0.81418 0.75723 0.53051 0.86013 0.90486 0.83377 0.11756 0.13932 0.09752 0.50391 0.15035 0.50966 0.21936 0.51523 0.24535 0.51041 0.21311 0.51520 0.25111 0.51496 0.24749 0.51375 0.23221 0.51316 0.22318 0.51542 0.25446 0.51499 0.25273 0.51535 0.25325 0.47009 0.14363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O C 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 0.176440 -0.447057 -0.253293 0.460437 -0.895424 0.115209 -0.333381 -0.346095 -0.181404 -0.232341 -0.234185 0.111208 -0.246268 -0.241320 -0.222500 -0.202163 -0.229512 0.345744 0.270977 0.239427 0.276485 0.233681 0.237543 0.254040 0.263661 0.230123 0.232279 0.231402 0.386285 0.00000 -2.27079523e-01 3.81798835e-02 -1.93560256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5772 0.0970 -0.4920 0.7646 -93.8587 -108.6126 -100.9343 -9.1626 -10.4757 -3.6294 7.2765 -7.4774 0.2009 -9.1626 -10.4757 -3.6294 -67.7508 -73.0946 32.4220 -31.5448 -47.7529 16.2448 -12.9271 -39.5143 19.9925 -3.6056 -3220.5803 -1571.0356 -697.3575 40.3776 -138.7246 14.3433 -83.2941 21.2246 -10.0565 -755.5378 -664.1781 -362.7227 -6.0824 8.7424 19.0489 0 -1088.2275527 3.699E-9 6.996E-6 5.4099015,-5.5592787,0.1493772,-6.8121575,-7.7884008,-2.6983989 C01 [X(C14H12O2S1)] -0.2270795 0.0381799 -0.1935603 @ 0.000006976 0.000008418 0.000011227 -0.000009676 -0.000007839 -0.000008766 -0.000003568 0.000011846 -0.000008827 0.000023963 -0.000005164 -0.000008507 -0.000025912 -0.000006391 0.000009586 -0.000013206 0.000000711 0.000005148 -0.000009069 -0.000000643 0.000006735 0.000002348 0.000004681 -0.000002903 0.000009636 -0.000007878 -0.000000978 0.000005020 0.000001654 0.000004308 -0.000001122 -0.000010195 0.000001189 0.000018716 -0.000005622 0.000009436 -0.000001972 0.000005517 -0.000001244 -0.000001420 -0.000003840 -0.000003756 -0.000001962 0.000003118 -0.000006609 0.000003651 -0.000007093 -0.000002942 -0.000002595 0.000004233 -0.000000517 -0.000003053 0.000011882 0.000003304 0.000000849 0.000007140 0.000005819 -0.000002478 -0.000001839 0.000007936 0.000000534 -0.000002784 -0.000002352 -0.000000040 -0.000004710 0.000005401 0.000001805 -0.000005259 0.000000424 -0.000001874 0.000003588 0.000001521 -0.000001659 -0.000001807 -0.000001556 0.000001050 0.000001862 -0.000002277 0.000002476 -0.000001985 -0.000006929 0.000002524 0.000000213 -0.000010549 0.000000056 0.000008186 -0.000003322 232.21359999999987 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074337 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24964.inp" -scrdir="/scratch/" chk=000074337-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 000074337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 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 (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| 0.000173 0.000039 0.080687 0.031982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.4616593644 202 468 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.21359999999987 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026348 0.000000 5.311060 2.306430 0.000000 2.871701 2.973927 3.749580 0.000000 1.934798 2.874414 4.423347 1.510625 0.000000 3.823163 2.448592 2.438849 1.433082 2.614233 0.000000 3.509287 4.376570 4.874684 1.422370 2.501533 2.443515 0.000000 4.968225 3.685233 2.815892 2.471391 3.894655 1.425472 2.799527 0.000000 1.846486 3.482010 4.390310 3.496630 2.908282 3.774769 4.490381 4.896503 0.000000 4.738876 5.166273 5.076799 2.478213 3.822046 2.840461 1.407591 2.433590 5.474300 0.000000 5.358202 4.889002 4.217376 2.867890 4.374259 2.468735 2.441011 1.404958 5.646958 1.415552 0.000000 4.279122 1.403423 1.256331 2.615593 3.195795 1.495672 3.868112 2.447736 3.673709 4.328211 3.770821 0.000000 2.827248 3.631831 4.806276 4.544488 3.707113 4.707146 5.688939 5.925133 1.415508 6.733035 6.835032 4.208044 0.000000 2.835109 3.843211 3.938785 3.692234 3.675311 3.592395 4.555177 4.381585 1.415139 5.213497 5.136030 3.530417 2.454437 0.000000 4.147801 4.100881 4.801471 5.516342 4.903209 5.351852 6.716024 6.431689 2.448077 7.606009 7.480133 4.560041 1.414102 2.831173 0.000000 4.153397 4.282494 3.927001 4.836216 4.876543 4.400150 5.786495 5.043366 2.447659 6.300596 5.967023 3.937743 2.830138 1.414822 2.449417 0.000000 4.674172 4.400670 4.379672 5.638146 5.390452 5.217718 6.757235 6.042072 2.827824 7.417829 7.097698 4.434679 2.452003 2.452050 1.415658 1.413971 0.000000 2.481481 2.101916 4.070010 2.192497 1.094768 2.815000 3.425380 4.221077 2.921108 4.646708 4.969477 2.865872 3.326413 3.816786 4.425540 4.800673 5.056285 0.000000 2.419533 3.761451 5.415010 2.167881 1.102734 3.457238 2.654050 4.610887 3.805409 4.043580 4.854444 4.165782 4.528052 4.666778 5.813497 5.919815 6.408286 1.802912 0.000000 3.416448 5.063848 5.850801 2.167894 2.654621 3.433549 1.096326 3.895689 4.779176 2.168853 3.432783 4.770447 5.955399 5.049302 7.121918 6.383540 7.305237 3.694417 2.404110 0.000000 5.794790 3.931669 2.419972 3.448505 4.771282 2.163597 3.893875 1.094655 5.428883 3.434588 2.179468 2.569806 6.332806 4.757913 6.617214 5.127636 6.070409 4.925669 5.563137 4.989971 0.000000 5.453172 6.241237 6.145643 3.463839 4.674648 3.935988 2.173418 3.430226 6.350075 1.095603 2.184003 5.423305 7.651890 6.084501 8.568761 7.204416 8.372268 5.577048 4.718562 2.495642 4.348386 0.000000 6.392829 5.827223 4.847926 3.962808 5.468870 3.458460 3.437311 2.172439 6.612032 2.185938 1.094931 4.619751 7.809122 5.963593 8.366235 6.676280 7.859169 6.051294 5.926202 4.342190 2.516972 2.525155 0.000000 2.939482 3.937487 5.512266 4.880863 3.754489 5.243422 6.010368 6.564489 2.174616 7.190084 7.431352 4.780445 1.095000 3.442132 2.186293 3.925083 3.448571 3.270098 4.369931 6.131633 7.050640 8.079520 8.457618 0.000000 2.954982 4.279865 4.121610 3.381756 3.701917 3.340401 3.951976 3.871547 2.175210 4.430742 4.392337 3.687859 3.442612 1.094600 3.925706 2.185999 3.447418 4.112081 4.623810 4.471809 4.341875 5.219662 5.159455 4.339628 0.000000 5.004085 4.688788 5.510643 6.424869 5.696345 6.253232 7.672822 7.370898 3.440225 8.606798 8.472003 5.329046 2.176979 3.927056 1.095927 3.443431 2.182353 5.086125 6.540136 8.050397 7.508216 9.584458 9.365189 2.517179 5.021552 0.000000 5.010954 4.958093 4.086157 5.356075 5.649434 4.745197 6.176367 5.091177 3.438507 6.460403 5.960188 4.347304 3.925394 2.175846 3.443405 1.095273 2.180754 5.651193 6.701910 6.857573 5.017372 7.317432 6.514084 5.020327 2.514548 4.350770 0.000000 5.769900 5.143071 4.839399 6.606928 6.428592 6.044043 7.734496 6.755420 3.923555 8.307299 7.862259 5.131703 3.444785 3.444383 2.181600 2.179455 1.095733 6.037592 7.460276 8.335533 6.631625 9.268711 8.545743 4.355543 4.353455 2.514872 2.512594 0.000000 4.736458 0.995571 2.348449 3.947959 3.791091 3.287240 5.350473 4.387174 3.890545 6.082182 5.681673 1.956168 3.729788 4.198670 3.883892 4.328469 4.179244 2.926657 4.670675 6.050366 4.426387 7.168030 6.553522 4.046779 4.792293 4.299150 4.985788 4.758937 0.000000 C14H12O2S 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 0 232.21359999999987 AuxInfo=1/0/N:17,15,16,10,11,7,13,14,8,5,4,9,6,12,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:29SOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s1;s7;s8s10;s2s3s6;s9;s9;s13;s14;s15s16;s5;s5;s7;s8;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6530343 0.3471215 0.2862619 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= 8515 NPrTT= 43170 LenC2= 7834 LenP2D= 25803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.92767007664 -1087.89822899487 0.029441081771 -1088.09055406222 -0.192325067350 -1087.47111702088 0.619437041340 -1088.17185756366 -0.700740542776 -1088.22582703136 -0.053969467698 -1088.22752639270 -0.001699361342 -1088.22761887016 -0.000092477459 -1088.22764345064 -0.000024580486 -1088.22764620551 -0.000002754869 -1088.22750568432 0.000140521191 -1088.22750589671 -0.000000212392 -1088.22750581156 0.000000085152 -1088.22750612819 -0.000000316627 -1088.22750616544 -0.000000037251 -1088.22750616659 -0.000000001154 -1088.22750616666 -0.000000000066 -1088.22750616669 -0.000000000036 -1088.22750617 18 1.083656025674e+03 -5.069228472173e+03 1.639883280967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388059. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 4.08D+02 8.91D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.25D+02 2.25D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 7.51D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 5.25D-04 1.50D-03. 72 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 9.48D-08 2.58D-05. 11 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 9.61D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 2.12D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.877 20.592 172.115 -29.976 17.534 124.049 367.786 52.035 387.438 -83.388 57.991 247.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.800S Tue Jun 6 18:25:28 2017 -88.07922 -18.81250 -18.76447 -10.04057 -9.93900 -9.93740 -9.93656 -9.92772 -9.92329 -9.91977 -9.91909 -9.91818 -9.91434 -9.91387 -9.91369 -9.91264 -9.91220 -7.67990 -5.70336 -5.69889 -5.68846 -1.01786 -0.93438 -0.79820 -0.78494 -0.73130 -0.70653 -0.69765 -0.68095 -0.65502 -0.61073 -0.59283 -0.55119 -0.54887 -0.53849 -0.52387 -0.47889 -0.46243 -0.44397 -0.42894 -0.41261 -0.40817 -0.40759 -0.40084 -0.39514 -0.38166 -0.37958 -0.37547 -0.36645 -0.34951 -0.33867 -0.33533 -0.31863 -0.31338 -0.31132 -0.30859 -0.28018 -0.27688 -0.24415 -0.24116 -0.23391 -0.23191 -0.22232 -0.19411 -0.09335 -0.06267 -0.04552 -0.04315 -0.00634 0.02277 0.02358 0.03837 0.09036 0.09267 0.10005 0.11360 0.12321 0.12527 0.12724 0.13256 0.13559 0.13711 0.14838 0.14846 0.15933 0.16877 0.17943 0.19452 0.21178 0.21415 0.22014 0.22645 0.23812 0.25127 0.26442 0.27003 0.27371 0.27625 0.28654 0.29577 0.30542 0.30580 0.31794 0.32213 0.33627 0.34018 0.34493 0.34868 0.35740 0.36078 0.36390 0.37014 0.37298 0.37362 0.38810 0.39516 0.40017 0.40738 0.41399 0.42329 0.43179 0.43384 0.43796 0.45259 0.45859 0.46300 0.48400 0.49055 0.51532 0.52506 0.53627 0.55708 0.57262 0.59127 0.59214 0.60482 0.60609 0.61225 0.61614 0.63683 0.64584 0.65720 0.67367 0.69275 0.70574 0.72144 0.74031 0.74952 0.75459 0.78626 0.81811 0.83043 0.83626 0.87202 0.90151 0.91146 0.91488 0.92073 0.94158 0.96226 0.97813 0.99719 1.00425 1.03240 1.05495 1.06639 1.10581 1.12434 1.13949 1.14757 1.17984 1.19729 1.23225 1.24111 1.28608 1.30823 1.35218 1.46739 1.48949 1.61464 1.75540 5.16059 5.19533 5.23908 7.48369 22.26674 22.29957 22.48357 22.52320 22.54886 22.56387 22.57057 22.61705 22.64547 22.65444 22.66678 22.69178 22.76732 22.77022 41.46831 41.55613 191.73340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O C 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 0.176394 -0.447092 -0.253252 0.460426 -0.895417 0.115301 -0.333444 -0.346070 -0.181316 -0.232343 -0.234177 0.111158 -0.246267 -0.241326 -0.222506 -0.202176 -0.229500 0.345703 0.270970 0.239438 0.276540 0.233680 0.237528 0.254055 0.263598 0.230119 0.232278 0.231400 0.386298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O C C C C C C C C C C C C C C 0.176394 -0.060793 -0.253252 0.460426 -0.278744 0.115301 -0.094006 -0.069531 -0.181316 0.001337 0.003351 0.111158 0.007788 0.022273 0.007613 0.030102 0.001900 0.00000 2.20096896e-01 -2.04020748e-02 2.03952278e-01 2.08877055e+02 2.05916492e+01 1.72115019e+02 -2.99755054e+01 1.75337949e+01 1.24048781e+02 -26.4244 -7.9169 -4.3041 -0.0017 -0.0005 0.0008 10.8697 29.2297 38.9453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7176 29.0076 38.9147 57.8504 76.6358 91.6844 135.7175 209.4693 236.7198 263.8520 298.6091 344.7058 362.2112 388.2273 406.3701 416.1179 473.0678 489.2282 514.1033 561.4004 579.8530 604.6807 609.3506 613.1946 676.9175 693.4276 697.0313 707.7579 755.0027 772.1102 788.4375 822.2249 853.9726 896.0181 898.8460 931.8161 978.4865 981.6717 986.0807 998.6887 1003.2050 1007.9874 1014.3920 1056.4575 1068.2102 1070.8807 1082.7626 1159.2591 1167.4706 1170.8976 1179.7312 1180.8494 1210.7256 1238.8887 1289.9908 1295.7673 1315.6829 1370.5033 1384.2945 1423.1403 1433.8989 1450.3022 1456.5400 1478.1105 1572.1792 1583.0762 1585.6290 1606.6912 1627.8595 3048.9315 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