Gaussian 09 GINC-KIMIK2034 CBGUSER 000053049 EM64L-G09RevD.01 18-May-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 286.2410999999998 0 1 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4248.inp" -scrdir="/scratch/" chk=000053049.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 000053049 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 32 16 16 16 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 12 13 14 14 15 16 17 17 17 18 19 20 20 20 21 21 21 18 19 8 15 11 20 12 16 19 9 10 11 8 9 12 13 22 17 23 24 13 14 25 15 16 26 18 27 28 29 30 21 31 32 33 34 35 36 1.7151 1.7161 1.3704 1.3729 1.3626 1.426 1.2247 1.3789 1.3144 1.3958 1.4933 1.3953 1.3937 1.3975 1.4745 1.3952 1.0871 1.5257 1.0978 1.0946 1.3948 1.4935 1.0872 1.3428 1.4384 1.0832 1.3766 1.0951 1.0946 1.0953 1.0812 1.4792 1.0935 1.0945 1.0947 1.0949 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 8 11 16 9 9 10 8 8 9 2 2 7 6 6 7 6 6 6 17 17 23 3 3 6 4 4 7 8 8 11 12 12 15 2 2 14 5 5 14 10 10 10 27 27 28 1 1 16 1 1 5 3 3 3 31 31 32 19 19 19 34 34 35 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 15 20 19 10 11 11 9 12 12 7 13 13 7 22 22 17 23 24 23 24 24 6 13 13 7 14 14 11 25 25 15 16 16 14 26 26 14 18 18 27 28 29 28 29 29 16 30 30 5 21 21 31 32 33 32 33 33 34 35 36 35 36 36 89.1757 117.6389 117.0165 108.6924 119.2103 120.1745 120.6152 120.1853 119.1519 120.6626 122.6481 117.2498 120.102 119.6262 119.7933 120.5804 112.295 109.536 111.6485 108.8925 109.3208 104.8523 120.6833 119.2284 120.0884 120.884 122.502 116.611 119.8236 120.1329 120.0435 116.6764 119.9345 123.3881 127.246 108.6765 124.0746 119.1949 116.2353 124.5698 111.2066 110.1915 111.2513 108.0902 107.9148 108.0634 109.438 120.8279 129.7332 116.4585 119.0729 124.4686 108.2952 109.6039 111.9272 108.6404 108.7292 109.5758 111.048 110.5192 111.0488 107.7043 108.6858 107.7069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 19 19 18 18 15 15 8 8 20 20 11 11 11 19 19 16 16 10 10 11 11 9 9 9 11 11 11 9 9 10 10 9 9 12 12 8 8 12 12 8 8 9 9 2 2 7 7 6 6 6 23 23 23 24 24 24 3 3 6 6 4 4 7 7 12 12 16 16 12 12 15 15 5 5 14 14 1 1 1 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 18 18 19 19 8 8 15 15 11 11 20 20 20 16 16 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 16 30 5 21 7 13 14 26 6 13 31 32 33 14 18 1 21 7 22 7 22 17 23 24 17 23 24 3 13 3 13 2 13 2 13 6 22 6 22 4 14 4 14 11 25 11 25 27 28 29 27 28 29 27 28 29 8 25 8 25 15 16 15 16 2 26 2 26 5 18 5 18 1 30 1 30 34 35 36 34 35 36 0.0633 -179.6372 -0.0524 179.9727 -1.1109 178.9944 0.8743 -178.5208 89.9991 -89.9717 -163.463 78.1701 -43.6179 -179.9746 0.0294 0.0235 179.9969 179.9814 0.1037 0.0368 -179.8408 -89.9926 31.1266 146.8138 89.9517 -148.9291 -33.2419 -179.9682 0.0024 0.0881 -179.9414 -179.8795 0.0122 -0.0675 179.8243 -0.0441 179.8326 -179.8533 0.0234 -177.9373 1.4511 1.8738 -178.7377 179.9246 -0.0423 0.0271 -179.9397 -60.9852 179.1753 59.3406 177.5267 57.6873 -62.1474 63.5054 -56.3341 -176.1688 179.9365 -0.0966 -0.0344 179.9325 177.7187 -1.9332 -1.659 178.6891 0.5446 179.8529 -179.8166 -0.5083 -30.3704 149.6252 150.0021 -30.0024 -0.0671 179.5985 179.9372 -0.3972 -60.4461 -179.9147 60.613 119.5811 0.1125 -119.3599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10715 LenP2D= 33921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.98D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00519 0.00738 0.00973 0.01082 0.01184 0.01527 0.01622 0.01669 0.01730 0.01841 0.01971 0.02045 0.02130 0.02135 0.02142 0.02160 0.02192 0.02203 0.02349 0.02440 0.02625 0.02670 0.03808 0.04267 0.04323 0.05526 0.05591 0.05649 0.07317 0.07626 0.09369 0.10144 0.10734 0.12870 0.13187 0.15310 0.15975 0.15996 0.16000 0.16010 0.16013 0.16018 0.16053 0.16084 0.16148 0.16172 0.16895 0.17238 0.21440 0.22609 0.23230 0.23297 0.24055 0.24186 0.24724 0.24833 0.25003 0.25030 0.25097 0.25302 0.25555 0.26992 0.27796 0.29940 0.30591 0.33208 0.33725 0.33946 0.34205 0.34213 0.34252 0.34258 0.34263 0.34278 0.34282 0.34305 0.34327 0.34419 0.34720 0.35092 0.35172 0.35466 0.35750 0.35870 0.39217 0.40265 0.41189 0.42295 0.45114 0.45767 0.46274 0.46734 0.47145 0.48146 0.49038 0.49257 0.50092 0.55250 0.59698 0.62021 0.91848 RFO step: Lambda=-3.90835705D-07. 1 2 3 0.00142891 0.00000134 0.00000000 0.00000095 0.00000040 0.00000040 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 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.38152 3.51874 2.66966 2.62641 2.64285 2.77230 2.40354 2.66549 2.48722 2.64881 2.86990 2.71837 2.67421 2.68779 2.80674 2.66169 2.07039 2.93470 2.08915 2.08925 2.66527 2.81307 2.06393 2.59717 2.79707 2.06428 2.62383 2.08572 2.08868 2.08786 2.05581 2.83243 2.07767 2.09146 2.09142 2.08827 2.08165 2.08822 1.51808 2.05757 2.05872 1.97271 2.12614 2.05417 2.10271 2.04791 2.11761 2.11761 2.11724 2.02665 2.13929 2.14032 2.10179 2.04108 1.96509 1.90219 1.91386 1.90863 1.89553 1.87647 2.00879 2.15343 2.12095 2.13965 2.14843 1.99482 2.06373 2.07408 2.14537 2.09959 2.10008 2.08344 2.17826 1.93479 2.17007 2.09429 2.00790 2.18095 1.93090 1.92834 1.93651 1.88717 1.89157 1.88787 1.94785 2.09919 2.23475 1.97823 2.10175 2.20320 1.83432 1.93900 1.93890 1.91661 1.91713 1.91641 1.94375 1.89579 1.94950 1.89437 1.87943 1.89987 -0.00232 -3.09160 -0.00054 -3.14116 -0.02992 3.11212 0.03356 -3.09602 3.11238 -0.02386 -3.12350 1.08779 -1.05104 -3.13665 -0.00522 0.00323 -3.13940 3.12198 -0.02116 -0.00020 3.13984 -1.76902 0.35193 2.40168 1.35263 -2.80960 -0.75985 -3.13483 0.00151 0.02590 -3.12094 -3.13962 0.00150 -0.00969 3.13143 -0.00125 -3.14135 -3.13119 0.01191 -3.07277 0.04396 0.05670 -3.10976 3.14088 -0.00313 -0.00026 3.13892 -1.06052 3.13338 1.03959 3.10537 1.01610 -1.07769 1.06240 -1.02687 -3.12066 3.13461 -0.00446 -0.00129 -3.14036 3.07539 -0.05357 -0.04120 3.11303 0.00370 3.13169 3.13278 -0.02241 -0.99218 2.16066 2.16193 -0.96842 0.00471 3.08894 3.13556 -0.06340 -1.07266 3.12520 1.02954 2.07004 -0.01528 -2.11094 0.00000 0.00029 -0.00003 0.00001 -0.00007 -0.00005 -0.00002 0.00005 -0.00011 -0.00004 0.00000 0.00008 -0.00001 0.00008 -0.00005 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00005 0.00005 0.00000 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 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0.00010 -0.00020 0.00038 0.00015 0.00002 -0.00017 -0.00016 0.00031 0.00031 0.00206 0.00179 -0.00234 -0.00234 -0.00227 0.00015 -0.00010 -0.00006 0.00008 -0.00047 -0.00033 -0.00015 0.00000 -0.00018 -0.00021 -0.00015 -0.00051 -0.00054 -0.00048 0.00000 0.00027 0.00032 0.00059 0.00027 0.00026 -0.00016 -0.00017 -0.00010 -0.00024 0.00032 0.00018 0.00063 0.00033 0.00019 -0.00011 -0.00015 -0.00072 -0.00014 -0.00071 -0.00005 -0.00016 -0.00010 0.00009 -0.00002 0.00004 -0.00006 -0.00018 -0.00012 0.00016 0.00075 -0.00013 0.00047 -0.00050 -0.00004 -0.00020 0.00027 -0.00012 -0.00011 -0.00058 -0.00057 0.00103 0.00131 0.00149 0.00177 0.00022 -0.00039 -0.00005 -0.00066 -0.00136 -0.00132 -0.00145 -0.00150 -0.00147 -0.00160 3.38134 3.52062 2.66964 2.62637 2.64287 2.77233 2.40349 2.66556 2.48675 2.64876 2.86989 2.71847 2.67417 2.68791 2.80664 2.66175 2.07044 2.93466 2.08913 2.08920 2.66514 2.81301 2.06392 2.59724 2.79688 2.06425 2.62378 2.08573 2.08866 2.08785 2.05584 2.83236 2.07764 2.09148 2.09140 2.08825 2.08166 2.08817 1.51782 2.05756 2.05868 1.97315 2.12610 2.05410 2.10282 2.04775 2.11769 2.11768 2.11722 2.02660 2.13937 2.14044 2.10175 2.04099 1.96505 1.90207 1.91388 1.90870 1.89552 1.87658 2.00868 2.15354 2.12096 2.13967 2.14847 1.99476 2.06375 2.07398 2.14546 2.09962 2.10024 2.08325 2.17823 1.93489 2.17000 2.09438 2.00775 2.18101 1.93100 1.92824 1.93645 1.88727 1.89150 1.88791 1.94824 2.09933 2.23419 1.97780 2.10157 2.20381 1.83432 1.93907 1.93897 1.91657 1.91715 1.91628 1.94367 1.89583 1.94947 1.89437 1.87942 1.89997 -0.00251 -3.09122 -0.00039 -3.14113 -0.03009 3.11196 0.03387 -3.09571 3.11443 -0.02207 -3.12584 1.08545 -1.05332 -3.13649 -0.00533 0.00317 -3.13933 3.12151 -0.02148 -0.00035 3.13984 -1.76920 0.35172 2.40154 1.35212 -2.81014 -0.76033 -3.13483 0.00178 0.02622 -3.12035 -3.13936 0.00175 -0.00985 3.13126 -0.00135 -3.14159 -3.13087 0.01208 -3.07214 0.04429 0.05689 -3.10987 3.14073 -0.00385 -0.00040 3.13820 -1.06057 3.13322 1.03949 3.10547 1.01608 -1.07765 1.06234 -1.02705 -3.12078 3.13477 -0.00371 -0.00142 -3.13990 3.07489 -0.05361 -0.04139 3.11330 0.00358 3.13158 3.13220 -0.02298 -0.99115 2.16197 2.16342 -0.96665 0.00493 3.08855 3.13550 -0.06406 -1.07402 3.12387 1.02808 2.06854 -0.01675 -2.11254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000032 0.008244 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.571702e-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 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 12 13 14 14 15 16 17 17 17 18 19 20 20 20 21 21 21 18 19 8 15 11 20 12 16 19 9 10 11 8 9 12 13 22 17 23 24 13 14 25 15 16 26 18 27 28 29 30 21 31 32 33 34 35 36 1.7894 1.862 1.4127 1.3898 1.3985 1.467 1.2719 1.4105 1.3162 1.4017 1.5187 1.4385 1.4151 1.4223 1.4853 1.4085 1.0956 1.553 1.1055 1.1056 1.4104 1.4886 1.0922 1.3744 1.4801 1.0924 1.3885 1.1037 1.1053 1.1049 1.0879 1.4989 1.0995 1.1068 1.1067 1.1051 1.1016 1.105 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 8 11 16 9 9 10 8 8 9 2 2 7 6 6 7 6 6 6 17 17 23 3 3 6 4 4 7 8 8 11 12 12 15 2 2 14 5 5 14 10 10 10 27 27 28 1 1 16 1 1 5 3 3 3 31 31 32 19 19 19 34 34 35 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 15 20 19 10 11 11 9 12 12 7 13 13 7 22 22 17 23 24 23 24 24 6 13 13 7 14 14 11 25 25 15 16 16 14 26 26 14 18 18 27 28 29 28 29 29 16 30 30 5 21 21 31 32 33 32 33 33 34 35 36 35 36 36 86.9795 117.89 117.956 113.0279 121.8191 117.6952 120.4763 117.3367 121.3299 121.3299 121.3089 116.1187 122.5724 122.631 120.4237 116.9452 112.5916 108.9876 109.6564 109.3566 108.6059 107.5139 115.0953 123.3824 121.5216 122.593 123.096 114.2948 118.243 118.8362 122.9207 120.2979 120.326 119.3722 124.805 110.8551 124.3361 119.9939 115.0441 124.9592 110.6325 110.4857 110.9536 108.1271 108.3788 108.1673 111.6037 120.2748 128.0416 113.3442 120.4216 126.2342 105.0986 111.0967 111.0907 109.8134 109.8433 109.8023 111.3686 108.6206 111.6983 108.5396 107.6836 108.8544 -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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 19 19 18 18 15 15 8 8 20 20 11 11 11 19 19 16 16 10 10 11 11 9 9 9 11 11 11 9 9 10 10 9 9 12 12 8 8 12 12 8 8 9 9 2 2 7 7 6 6 6 23 23 23 24 24 24 3 3 6 6 4 4 7 7 12 12 16 16 12 12 15 15 5 5 14 14 1 1 1 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 18 18 19 19 8 8 15 15 11 11 20 20 20 16 16 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 16 30 5 21 7 13 14 26 6 13 31 32 33 14 18 1 21 7 22 7 22 17 23 24 17 23 24 3 13 3 13 2 13 2 13 6 22 6 22 4 14 4 14 11 25 11 25 27 28 29 27 28 29 27 28 29 8 25 8 25 15 16 15 16 2 26 2 26 5 18 5 18 1 30 1 30 34 35 36 34 35 -0.1328 -177.1357 -0.031 -179.975 -1.7142 178.3112 1.9226 -177.3888 178.3261 -1.367 -178.9634 62.326 -60.2203 -179.7166 -0.2993 0.1853 -179.8746 178.8765 -1.2123 -0.0114 179.8998 -101.3573 20.1644 137.6064 77.5002 -160.9781 -43.5361 -179.6126 0.0867 1.4838 -178.8169 -179.8872 0.0857 -0.5552 179.4177 -0.0717 -179.9858 -179.4037 0.6822 -176.0567 2.5186 3.2486 -178.1761 179.9595 -0.1791 -0.0148 179.8467 -60.7636 179.5296 59.5644 177.9248 58.218 -61.7472 60.8713 -58.8355 -178.8008 179.5998 -0.2556 -0.0741 -179.9295 176.2069 -3.0694 -2.3603 178.3634 0.2121 179.4328 179.4953 -1.284 -56.8475 123.7968 123.8695 -55.4862 0.27 176.9833 179.6541 -3.6326 -61.4591 179.0606 58.9883 118.6047 -0.8756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025604 0.000000 10.346410 4.739834 0.000000 5.036524 4.078657 6.354070 0.000000 2.585016 4.822227 8.481877 2.730756 0.000000 8.753837 4.157659 2.396633 4.213429 6.635050 0.000000 6.363976 2.425121 4.150469 2.351190 4.369847 2.414466 0.000000 6.732247 1.370382 3.652773 3.589352 5.086769 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74103 1.22737 0.97720 1.00764 1.09131 0.81889 1.79953 1.79664 1.80244 0.20939 0.21016 0.20953 0.73097 0.68873 0.75989 0.44864 0.43481 0.67590 1.13224 0.85938 0.94736 0.88528 1.02197 1.19865 1.25148 0.13414 0.33320 0.44410 1.13214 0.85961 0.92914 0.88929 1.04919 1.35805 1.08555 0.21840 0.45005 0.29558 1.13246 0.85920 0.97307 0.84880 1.32744 1.09678 0.97488 0.41113 0.21358 0.34246 1.15981 0.83015 0.89817 0.74686 0.98518 1.00548 0.93218 -0.03313 0.17761 0.24902 1.17432 0.81378 0.75444 0.39632 0.93430 0.91406 0.77134 -0.15009 -0.21523 0.21459 1.17422 0.81372 0.74926 0.43269 0.93290 0.91630 0.81514 -0.04959 -0.19415 0.24939 1.17431 0.81377 0.77029 0.29642 0.88629 0.86303 0.83920 -0.07272 0.00227 0.19383 1.17433 0.81387 0.74969 0.58962 0.92356 0.96097 0.75167 0.14464 0.24104 0.21520 1.17418 0.81417 0.72094 0.68528 0.91479 0.90065 0.89181 0.16080 0.15549 0.12887 1.17435 0.81382 0.76906 0.30985 0.79265 0.95767 0.82281 -0.01016 -0.03763 0.20004 1.17444 0.81365 0.78150 0.32689 0.92978 0.88235 0.72923 0.08055 0.09215 0.17064 1.17426 0.81397 0.74570 0.55057 0.91423 0.95164 0.79830 0.12374 0.20549 0.24847 1.17422 0.81376 0.75088 0.41967 0.92136 0.92430 0.81538 -0.08034 -0.20729 0.25080 1.17436 0.81390 0.76585 0.49865 0.76316 1.00558 0.81126 0.14445 0.14766 0.20508 1.17427 0.81386 0.76362 0.34902 0.92803 0.85852 0.84539 -0.20041 0.05905 0.14199 1.17422 0.81434 0.72816 0.67084 0.92505 0.92570 0.87067 0.22028 0.22729 0.13491 1.17425 0.81403 0.74318 0.71256 0.83930 0.94026 0.89446 0.08249 0.28492 0.28857 1.17439 0.81398 0.77716 0.47927 0.89493 0.87837 0.83116 0.05589 0.11870 0.21439 1.17431 0.81432 0.74864 0.67013 0.93704 0.96966 0.75346 0.18711 0.19410 0.08767 1.17413 0.81432 0.72583 0.68983 0.92945 0.90437 0.92937 0.21569 0.16730 0.18226 0.51232 0.19216 0.51793 0.26255 0.51962 0.26267 0.51168 0.21176 0.51946 0.21560 0.51334 0.24709 0.51586 0.26418 0.51444 0.25951 0.50949 0.20429 0.51687 0.24248 0.51888 0.25609 0.51836 0.26277 0.51013 0.24825 0.50677 0.22226 0.51065 0.25185 -0.9757 -2.3062 -1.3358 2.8381 -103.6054 -125.0512 -128.6895 -4.2896 9.1982 -0.4030 15.5099 -5.9358 -9.5741 -4.2896 9.1982 -0.4030 -70.9496 -15.9398 -9.3312 -30.6003 21.5655 -66.4828 -37.1748 -3.3801 -1.9017 -19.8537 -9870.0672 -1507.5174 -422.8891 314.8274 119.7540 50.9712 -17.7973 -50.1254 -4.8709 -1903.9510 -1813.3182 -323.3921 5.0384 10.1437 37.2495 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 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.169693 0.000000 10.553928 4.866627 0.000000 5.095334 4.192825 6.479343 0.000000 2.672409 4.805448 8.679037 3.139095 0.000000 8.907360 4.240924 2.394096 4.315124 6.894717 0.000000 6.463436 2.464986 4.234307 2.420526 4.545300 2.477452 0.000000 6.883264 1.412725 3.728751 3.693253 5.183531 2.829039 1.415132 0.000000 7.622612 3.735875 3.672492 2.914196 5.590030 1.401690 1.422315 2.423670 0.000000 10.162948 5.759023 2.802423 5.294798 8.091218 1.518683 3.874006 4.347492 2.552611 0.000000 9.174769 3.685554 1.398536 5.123993 7.296279 1.438501 2.838223 2.419351 2.430694 2.567429 0.000000 5.096150 2.922218 5.719333 1.271900 3.170480 3.834472 1.485265 2.528711 2.534929 5.085623 4.323443 0.000000 8.272894 2.394090 2.473008 4.893480 6.566609 2.485956 2.476420 1.408508 2.827613 3.871034 1.410402 3.835012 0.000000 4.081585 2.449710 6.493168 2.429282 2.503552 4.974273 2.498261 2.837965 3.829120 6.355973 5.116173 1.488611 4.243863 0.000000 4.791688 1.389838 6.099550 3.652528 3.568421 5.071761 2.798536 2.400907 4.218943 6.563762 4.819225 2.483772 3.662268 1.374362 0.000000 2.638077 3.779309 7.964614 2.938806 1.410515 6.341685 3.876630 4.316737 5.099115 7.651616 6.581270 2.575235 5.720684 1.480147 2.464799 0.000000 10.839617 6.493843 3.257518 6.070601 9.015787 2.555428 4.735845 5.132329 3.506284 1.552978 3.304023 5.905158 4.572370 7.150752 7.329150 8.430894 0.000000 1.789425 4.484112 8.898301 4.021188 2.361250 7.386272 4.935511 5.222344 6.182013 8.712654 7.538844 3.706409 6.588437 2.544377 3.144267 1.388472 9.336747 0.000000 1.862038 5.938744 9.969721 4.221233 1.316178 8.169284 5.809697 6.426771 6.842058 9.341309 8.582260 4.393783 7.821665 3.649659 4.617598 2.274713 10.215611 2.513579 0.000000 11.127560 5.090308 1.467038 7.517307 9.391886 3.744532 5.140766 4.272158 4.885397 4.267334 2.455963 6.596138 2.864899 7.108234 6.445677 8.584442 4.591825 9.424473 10.663416 0.000000 2.922359 7.270695 11.100133 5.209156 2.512180 9.214957 6.973939 7.680888 7.876131 10.285602 9.726647 5.571607 9.050275 5.005261 5.991547 3.724182 11.238667 3.983363 1.498857 11.848236 0.000000 7.604920 4.610928 4.563079 2.571391 5.526438 2.172650 2.153040 3.404050 1.095605 2.778889 3.436922 2.706894 3.922765 4.169454 4.850475 5.226359 3.673616 6.328696 6.711925 5.866425 7.621319 0.000000 10.033613 6.229678 3.851288 4.998296 7.871288 2.149681 4.064095 4.832884 2.650409 1.105529 3.446994 5.041099 4.621398 6.427620 6.846935 7.598907 2.184498 8.715160 9.082101 5.312171 9.906399 2.438673 0.000000 10.948710 6.213060 2.549652 6.150102 8.778286 2.158307 4.567596 4.834187 3.353958 1.105582 2.759485 5.853614 4.129557 7.044608 7.129601 8.379840 2.174778 9.489472 10.058169 3.917313 10.967210 3.679513 1.783297 0.000000 8.722280 2.576134 2.784826 5.828695 7.178044 3.491203 3.448773 2.158861 3.919225 4.769202 2.203740 4.687383 1.092186 4.823891 3.961967 6.259099 5.364803 7.013155 8.392970 2.579233 9.655990 5.013981 5.600488 4.882798 0.000000 4.600577 2.050831 6.916016 4.598944 3.846951 6.095008 3.883978 3.331542 5.300997 7.600899 5.709820 3.507143 4.444086 2.185352 1.092370 2.744149 8.344921 3.057300 4.684562 7.085543 6.056936 5.941446 7.919037 8.123623 4.520534 0.000000 11.163420 6.377418 2.711679 6.630818 9.440878 2.827616 4.991348 5.090038 3.956764 2.199521 3.072704 6.277746 4.297738 7.377698 7.358816 8.729274 1.103715 9.567246 10.656680 3.850487 11.766028 4.372547 3.104278 2.525177 4.911850 8.307973 0.000000 11.784710 7.571044 4.041582 6.905648 9.909588 3.508287 5.739511 6.194473 4.434580 2.198824 4.283509 6.856343 5.608545 8.157478 8.391095 9.401912 1.105281 10.332052 11.096622 5.324688 12.051275 4.439256 2.518136 2.510539 6.374643 9.418630 1.788554 0.000000 10.263813 6.393104 3.964172 5.577170 8.604786 2.823720 4.534793 5.088855 3.381715 2.204456 3.705006 5.526559 4.773459 6.789584 7.084212 7.980727 1.104851 8.795251 9.740681 5.266465 10.785667 3.395430 2.547668 3.101294 5.627055 8.106932 1.791048 1.789928 0.000000 2.519601 4.409918 8.845528 4.543232 3.407046 7.503405 5.131166 5.240254 6.397199 8.855569 7.534938 4.091344 6.524027 2.929446 3.203715 2.230024 9.335264 1.087890 3.584191 9.279436 5.031667 6.643792 8.966257 9.651217 6.853930 3.000139 9.464523 10.361850 8.758166 0.000000 12.206758 6.189206 2.049701 8.450775 10.432998 4.442706 6.118934 5.336982 5.705539 4.633972 3.328445 7.592744 3.936348 8.174138 7.541436 9.652827 4.799387 10.505595 11.714008 1.099453 12.875436 6.612279 5.687483 4.101990 3.672718 8.183883 3.977965 5.342314 5.602711 10.357163 0.000000 10.891553 4.855185 2.132123 7.583762 9.385083 4.127380 5.205199 4.208045 5.129261 4.804218 2.786217 6.602090 2.856906 6.984689 6.223251 8.441273 4.903232 9.140513 10.612311 1.106755 11.881632 6.147145 5.870273 4.662245 2.368640 6.786501 4.056435 5.721322 5.400842 8.873242 1.805162 0.000000 10.937868 4.839094 2.132031 7.566427 9.139146 4.101110 5.173923 4.186093 5.096619 4.789984 2.771321 6.571461 2.845813 6.946045 6.190741 8.396116 5.389364 9.277960 10.408629 1.106731 11.551603 6.110952 5.742172 4.373622 2.375556 6.747950 4.777809 6.136433 6.061941 9.194525 1.805472 1.810988 0.000000 3.185698 8.010652 11.714460 5.527920 3.226743 9.716515 7.526766 8.344243 8.339742 10.709289 10.330872 6.075021 9.726537 5.641501 6.727605 4.330535 11.577220 4.432751 2.162120 12.536182 1.105064 7.973375 10.266344 11.455512 10.388075 6.845820 12.157218 12.350309 11.044066 5.415497 13.552866 12.549883 12.313022 0.000000 3.850085 7.270119 10.779624 5.020097 2.628673 8.861508 6.765426 7.541311 7.550999 9.856606 9.436707 5.441901 8.858712 5.074496 6.096954 4.013376 10.907953 4.598035 2.124711 11.578078 1.101563 7.246098 9.413285 10.477410 9.511862 6.282965 11.486560 11.671060 10.528577 5.681838 12.571265 11.712778 11.250876 1.791287 0.000000 3.171380 7.778172 11.822153 6.173680 3.242480 10.050528 7.761335 8.333152 8.745502 11.178213 10.460449 6.400570 9.690453 5.656755 6.472971 4.342687 12.164161 4.432457 2.166195 12.478747 1.105036 8.568358 10.842860 11.817806 10.208417 6.366172 12.645916 13.003168 11.742087 5.428372 13.521064 12.494628 12.112041 1.784415 1.794798 0.000000 0.7640820 0.1153657 0.1054961 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= 232 233 233 234 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10590 LenP2D= 33385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.41D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.44540980462 -1294.77471718224 0.670692622383 -1295.50984781849 -0.735130636244 -1295.79234328280 -0.282495464316 -1295.84441234883 -0.052069066032 -1295.88575947686 -0.041347128024 -1295.89006240667 -0.004302929814 -1295.89074206459 -0.000679657920 -1295.89085312427 -0.000111059682 -1295.89086217601 -0.000009051736 -1295.89086411378 -0.000001937772 -1295.89073109689 0.000133016892 -1295.89073135513 -0.000000258245 -1295.89073120806 0.000000147077 -1295.89073152604 -0.000000317982 -1295.89073156478 -0.000000038745 -1295.89073156593 -0.000000001145 -1295.89073156610 -0.000000000168 -1295.89073156610 -0.000000000004 -1295.89073157 19 1.292375133546e+03 -6.446785086501e+03 2.155514925670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83861739e-01 -9.07330955e-01 -5.25553331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 7 6 6 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 1 1 1 0.053913391 -0.027801452 0.023410434 0.006605541 -0.014141054 0.001758923 -0.026962351 -0.000850399 0.024966735 0.017188918 0.062902892 0.003190957 0.002065979 0.007204415 -0.008107574 -0.000507276 0.024601950 -0.005239058 0.021428943 0.002088179 0.000358620 -0.027128487 0.005047791 0.000118287 -0.007673460 -0.003321013 0.001202758 -0.004518155 0.008959911 -0.007121657 0.024912977 -0.011905723 -0.001793629 -0.005963497 -0.036983970 -0.001124368 -0.002604259 -0.015034865 0.000850523 -0.024708865 0.021954755 -0.001318138 0.006698268 -0.035116386 0.000519191 -0.017155261 -0.010386510 0.004590340 -0.004000681 0.001870291 0.005778400 -0.014765900 -0.019557295 0.008981836 -0.000659911 0.040892409 -0.025335314 -0.008844547 -0.005669328 -0.014196558 0.002683728 0.008947484 -0.005668250 0.005462020 0.003082613 -0.000443094 0.003858149 0.004697255 -0.002034193 -0.006313603 -0.004026585 -0.001236189 -0.001202018 -0.004824357 0.000378161 0.005419477 -0.005496312 -0.000892961 -0.002510695 -0.004618860 0.003018673 -0.004942864 0.005357834 0.000848523 0.004938327 0.002049442 0.003222437 -0.002311052 -0.001734563 0.002965232 -0.005049176 0.000094804 0.002790751 0.002096756 -0.007376032 -0.006742453 0.002714681 0.005463176 -0.006512361 0.005401939 0.003343375 0.003648439 -0.004213540 0.001484531 -0.001107561 0.006646504 -0.001198404 -0.003725864 0.062902892 0.014172149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.93190537909 -1295.93201938759 -0.000114008501 -1295.93201652744 0.000002860151 -1295.93202046483 -0.000003937392 -1295.93222986332 -0.000209398487 -1295.93222877883 0.000001084486 -1295.93223025260 -0.000001473766 -1295.93223028057 -0.000000027968 -1295.93223033324 -0.000000052672 -1295.93223033455 -0.000000001307 -1295.93223033468 -0.000000000138 -1295.93223033466 0.000000000025 -1295.93223033466 0.000000000000 -1295.93223033 13 1.290636615192e+03 -6.371780683400e+03 2.119149861027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -88.118086 -18.844240 -18.811591 -18.731737 -14.005552 -9.989644 -9.986819 -9.984641 -9.980111 -9.970064 -9.965318 -9.950843 -9.935781 -9.932452 -9.924219 -9.924000 -9.923356 -9.914282 -9.906860 -9.899497 -9.881915 -7.719523 -5.740949 -5.736869 -5.731558 -1.028052 -0.987887 -0.927279 -0.889349 -0.799095 -0.756356 -0.730883 -0.730187 -0.709953 -0.694216 -0.671821 -0.659316 -0.635951 -0.604234 -0.576199 -0.560139 -0.547902 -0.537249 -0.509227 -0.488526 -0.479427 -0.470575 -0.455509 -0.438437 -0.430202 -0.421653 -0.414219 -0.409770 -0.400638 -0.394740 -0.389723 -0.381958 -0.377714 -0.370739 -0.354393 -0.353188 -0.349528 -0.343425 -0.338734 -0.334944 -0.329114 -0.320537 -0.314692 -0.308764 -0.296987 -0.290830 -0.287531 -0.253822 -0.244560 -0.227897 -0.224506 -0.210326 -0.202748 -0.189949 -0.086992 -0.064579 -0.051372 -0.038390 -0.011573 0.004320 0.025967 0.037393 0.046325 0.054672 0.075643 0.097664 0.100313 0.108607 0.110512 0.112586 0.119184 0.125054 0.134624 0.149837 0.150269 0.153444 0.156758 0.161968 0.168482 0.172136 0.176032 0.177774 0.178680 0.185113 0.198255 0.204456 0.210727 0.217218 0.223140 0.226376 0.227256 0.242622 0.243902 0.248462 0.255399 0.256226 0.259422 0.260366 0.277553 0.281355 0.286545 0.292069 0.297843 0.303082 0.308355 0.316084 0.323061 0.327132 0.331382 0.340752 0.349373 0.357961 0.364401 0.369487 0.373186 0.379097 0.386700 0.389893 0.400009 0.407264 0.417066 0.419554 0.423974 0.432305 0.436630 0.442282 0.449126 0.461113 0.469778 0.476455 0.496530 0.513267 0.518490 0.523990 0.532007 0.538121 0.544559 0.558733 0.560360 0.573777 0.580898 0.594345 0.613503 0.618902 0.639034 0.646974 0.671435 0.676466 0.680044 0.700843 0.725068 0.748511 0.763783 0.787285 0.795409 0.806955 0.824017 0.828605 0.844866 0.861551 0.871637 0.884209 0.893259 0.902039 0.928853 0.940971 0.948352 0.962078 0.996954 1.003451 1.028454 1.035803 1.038765 1.057644 1.067702 1.074479 1.091494 1.098068 1.101470 1.108149 1.111444 1.124460 1.139397 1.152363 1.170828 1.187062 1.192397 1.224266 1.261941 1.268334 1.317761 1.363460 1.412413 1.422899 1.444593 1.695736 1.730513 1.815817 5.088436 5.112439 5.204626 7.380189 22.275742 22.434261 22.453019 22.498477 22.511296 22.546741 22.582200 22.594105 22.621991 22.631233 22.655404 22.661763 22.702092 22.712404 22.739844 22.793814 31.528989 41.501130 41.555191 41.577688 191.628283 121.095997 29.114985 29.116163 29.117278 22.045459 15.954212 15.954935 15.955778 15.954758 15.955726 15.958125 15.954462 15.953862 15.952218 15.954199 15.952541 15.951463 15.953277 15.955668 15.957455 15.957667 18.392114 17.455036 17.459959 17.469759 2.571165 2.539656 2.585420 1.859098 1.607177 1.732898 1.675122 2.115277 1.677347 1.635320 1.540897 1.635796 1.746306 1.690471 1.762814 1.649557 1.422487 1.681630 1.637735 1.672803 1.480586 1.487544 1.637150 1.392048 1.190989 1.421237 1.452048 1.300228 1.344987 1.044131 1.296772 1.146824 1.321839 1.458719 1.654709 1.811482 1.809581 1.408990 1.483108 1.398203 1.692807 1.441859 1.613805 2.095812 1.201819 1.788320 1.470309 1.723555 1.529227 1.472653 1.975226 1.650876 1.781899 2.356892 1.922608 1.710364 1.707227 1.674326 2.039614 1.899979 1.945343 2.094631 2.204144 2.174111 1.178490 1.375033 1.295779 1.136982 1.359779 1.484975 1.688694 1.308651 1.195820 1.345066 1.403349 1.172374 1.258072 1.418419 1.298830 1.120983 1.481028 1.793111 1.640431 1.540012 1.315942 1.403179 1.769868 1.252151 1.165441 1.601658 1.544808 1.240557 1.523555 1.366064 1.179912 1.425190 1.372345 1.425024 1.495257 1.709785 1.445140 1.995046 1.883606 1.763177 1.551917 1.611663 1.571040 1.853515 1.454731 1.512088 2.016601 1.767599 2.108094 1.985585 2.039030 2.033006 1.866249 2.213395 2.320390 1.892441 2.173299 2.325214 2.179941 2.174038 2.038496 1.943761 2.453568 1.888143 1.862653 2.619705 1.960220 1.989698 1.999160 2.270882 2.245602 1.896468 2.210877 2.531616 2.566483 2.469255 2.176095 2.736502 3.028203 2.698403 2.534409 2.125111 2.305450 2.374222 2.230122 2.450690 2.409896 2.257177 2.629332 2.543708 2.763409 2.667466 2.616496 2.714963 2.630836 2.654953 2.799424 2.838318 3.000109 2.855569 2.918849 2.599394 2.870385 2.839351 2.777807 2.805713 2.838449 2.767622 2.652231 2.544811 2.761738 2.880203 2.709666 2.915398 2.595092 2.706946 2.598365 2.875336 2.866431 2.740824 2.979171 2.898855 2.898284 2.914928 2.659538 2.855551 2.861618 2.902153 2.982105 4.089911 3.063087 5.242127 5.310828 5.436072 13.840398 13.895753 13.872557 29.748739 57.408849 57.410230 57.409788 57.390942 57.409941 57.401221 57.412073 57.403474 57.388155 57.405860 57.404647 57.383476 57.393884 57.389034 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0.09209 -0.36809 -0.01158 0.09005 0.05580 -0.01674 0.05169 0.80034 0.42800 -0.07778 0.00544 0.02017 -0.05741 0.04185 -0.04815 0.07431 -0.01859 0.05556 -0.01546 0.07049 -0.06177 -0.03417 -0.07989 -0.01911 -0.00020 0.00686 -0.00324 0.01121 -0.00261 -0.10612 -0.03301 -0.00038 -0.00011 -0.01849 0.00206 0.01234 -0.00122 -0.00269 0.00567 -0.00143 0.00043 -0.01267 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22730 0.97828 1.00751 1.09051 0.85321 1.79597 1.79870 1.80030 0.21063 0.21057 0.21031 0.67527 0.70476 0.72528 0.45454 0.61480 0.65677 1.13231 0.85935 0.94886 0.89769 1.01667 1.18082 1.24574 0.15768 0.34551 0.44936 1.13232 0.85936 0.94457 0.90407 1.05026 1.09852 1.28229 0.25960 0.26640 0.45776 1.13254 0.85915 0.97580 0.86476 1.30274 1.07257 0.98825 0.42172 0.24960 0.34867 1.15980 0.83026 0.89292 0.74364 0.95954 0.96926 0.98855 -0.05246 0.22648 0.27238 1.17437 0.81387 0.75303 0.41784 0.92513 0.88246 0.78121 -0.13445 -0.20253 0.19387 1.17427 0.81380 0.74659 0.44953 0.92114 0.89709 0.82116 -0.06019 -0.19168 0.22954 1.17442 0.81372 0.76828 0.37609 0.87377 0.83113 0.83481 -0.06235 -0.01076 0.17976 1.17437 0.81390 0.74991 0.60016 0.91601 0.94586 0.75441 0.13805 0.25110 0.22132 1.17425 0.81422 0.72134 0.68347 0.89936 0.88871 0.88914 0.14610 0.17145 0.12828 1.17447 0.81382 0.77275 0.37521 0.76546 0.95185 0.80754 0.00807 -0.05062 0.18838 1.17451 0.81372 0.77924 0.35210 0.91266 0.86238 0.73077 0.08647 0.10234 0.17212 1.17422 0.81404 0.73867 0.55596 0.89768 0.93471 0.83704 0.11939 0.16408 0.28270 1.17429 0.81383 0.74782 0.46575 0.90225 0.90718 0.81559 -0.09578 -0.16905 0.23971 1.17447 0.81390 0.77105 0.51948 0.75004 0.98481 0.80175 0.13581 0.15679 0.20703 1.17435 0.81395 0.76172 0.38071 0.90313 0.83795 0.84529 -0.21143 0.10095 0.10495 1.17427 0.81437 0.72635 0.68415 0.90615 0.92845 0.86380 0.20631 0.23478 0.14886 1.17441 0.81403 0.74572 0.71618 0.81357 0.89626 0.89612 0.10650 0.29427 0.26723 1.17461 0.81400 0.77532 0.51567 0.88575 0.81953 0.80050 0.01892 0.16684 0.17441 1.17435 0.81430 0.74898 0.69106 0.94371 0.74138 0.95058 0.21160 0.08158 0.17801 1.17417 0.81434 0.72501 0.71399 0.91334 0.90644 0.92269 0.19798 0.17228 0.19114 0.50902 0.20273 0.51442 0.26973 0.51064 0.26424 0.50985 0.21945 0.51171 0.21299 0.51029 0.25296 0.51139 0.27091 0.51061 0.26797 0.50624 0.21139 0.51247 0.23750 0.51137 0.26253 0.51114 0.26134 0.50495 0.25097 0.50380 0.23314 0.50569 0.25687 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 33 34 35 36 S O O O N C C 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 H H H 0.244201 -0.233967 -0.255162 -0.215798 0.009635 0.395191 0.198752 0.221134 -0.565077 -0.516324 0.193075 0.013706 -0.518486 0.198417 -0.315130 0.288434 -0.687486 -0.724313 -0.145537 -0.535559 -0.731377 0.288245 0.215859 0.225116 0.270700 0.275301 0.236752 0.217694 0.221413 0.282367 0.250034 0.226099 0.227520 0.244075 0.263055 0.237442 0.00000 -1.02878256e+00 -1.55340915e+00 -3.91795551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6149 -3.9484 -0.9958 4.8393 -100.1586 -124.1968 -130.7834 5.4429 0.7101 -0.7416 18.2210 -5.8172 -12.4038 5.4429 0.7101 -0.7416 -92.2700 -48.3411 5.1339 -58.5129 -26.5682 -47.3034 -33.9617 -19.7858 -3.0604 -24.1185 -10050.4803 -1506.3381 -533.4181 725.1647 -223.6591 157.3512 -87.0314 -145.4227 -90.2422 -1921.9077 -1946.5512 -336.3198 -5.4539 -34.9736 66.1724 0 -1295.9322303 4.016E-9 6.615E-5 13.5468489,-4.3249289,-9.22192,4.0466922,0.5279732,-0.5513623 C01 [X(C16H15N1O3S1)] -1.0287826 -1.5534092 -0.3917956 @ 0.000073583 -0.000202103 0.000226269 -0.000042664 0.000013332 0.000031730 0.000070338 -0.000040212 -0.000024450 -0.000004129 -0.000027826 0.000014631 0.000154854 0.000018342 0.000060175 0.000031544 0.000123538 0.000017013 0.000181417 -0.000053681 -0.000009789 0.000026234 0.000015491 0.000003470 -0.000147801 -0.000022125 -0.000015536 -0.000028072 0.000025007 0.000034284 -0.000028612 -0.000145922 -0.000061586 -0.000033086 0.000014114 -0.000043085 -0.000085162 0.000057588 0.000057241 -0.000007201 0.000097024 0.000021892 0.000036212 -0.000072109 0.000001083 -0.000105344 -0.000081635 0.000060606 -0.000015552 -0.000008358 -0.000025019 0.000054034 0.000008053 -0.000079088 -0.000170405 0.000202421 -0.000262003 -0.000007568 0.000127761 0.000024275 0.000013956 0.000010390 -0.000030207 0.000018386 0.000015130 -0.000002364 0.000016769 -0.000013741 0.000007022 0.000009128 -0.000002693 0.000003616 0.000017095 -0.000001380 -0.000031772 0.000002115 0.000020397 -0.000013219 0.000007905 -0.000000574 0.000011372 0.000012253 0.000002988 -0.000012705 0.000000139 -0.000006015 -0.000003246 -0.000043975 0.000016601 0.000002687 0.000004265 -0.000017900 0.000007052 0.000001022 -0.000039093 -0.000014155 -0.000000297 -0.000020347 0.000010989 -0.000005058 -0.000003101 0.000000168 -0.000012083 -0.000013089 0.000006074 0.000005759 0.000003727 0.000026577 286.2410999999998 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000053049 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31322.inp" -scrdir="/scratch/" chk=000053049-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 000053049 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 32 16 16 16 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000237 0.000072 0.077824 0.025537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.944227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.0619679896 248 576 248 79 79 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 36 36 36 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 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.169692 0.000000 10.553928 4.866628 0.000000 5.095334 4.192825 6.479343 0.000000 2.672409 4.805447 8.679036 3.139094 0.000000 8.907360 4.240924 2.394096 4.315124 6.894717 0.000000 6.463436 2.464987 4.234307 2.420525 4.545299 2.477452 0.000000 6.883264 1.412726 3.728750 3.693252 5.183531 2.829039 1.415132 0.000000 7.622613 3.735875 3.672492 2.914197 5.590030 1.401689 1.422316 2.423670 0.000000 10.162948 5.759023 2.802422 5.294797 8.091218 1.518682 3.874006 4.347491 2.552610 0.000000 9.174769 3.685555 1.398535 5.123993 7.296279 1.438502 2.838224 2.419351 2.430694 2.567429 0.000000 5.096150 2.922217 5.719332 1.271900 3.170479 3.834472 1.485265 2.528711 2.534929 5.085622 4.323443 0.000000 8.272894 2.394091 2.473008 4.893480 6.566609 2.485957 2.476421 1.408508 2.827614 3.871034 1.410402 3.835011 0.000000 4.081585 2.449710 6.493168 2.429281 2.503551 4.974274 2.498261 2.837965 3.829120 6.355972 5.116173 1.488611 4.243863 0.000000 4.791689 1.389837 6.099550 3.652528 3.568421 5.071761 2.798537 2.400907 4.218943 6.563761 4.819225 2.483771 3.662267 1.374363 0.000000 2.638077 3.779308 7.964614 2.938806 1.410515 6.341685 3.876629 4.316737 5.099116 7.651615 6.581270 2.575235 5.720684 1.480147 2.464800 0.000000 10.839617 6.493844 3.257517 6.070601 9.015787 2.555428 4.735846 5.132329 3.506284 1.552979 3.304023 5.905158 4.572370 7.150752 7.329150 8.430894 0.000000 1.789425 4.484112 8.898301 4.021188 2.361249 7.386272 4.935511 5.222344 6.182013 8.712654 7.538844 3.706409 6.588437 2.544377 3.144267 1.388472 9.336747 0.000000 1.862039 5.938745 9.969721 4.221233 1.316179 8.169285 5.809697 6.426771 6.842058 9.341308 8.582260 4.393783 7.821665 3.649659 4.617599 2.274714 10.215611 2.513580 0.000000 11.127559 5.090308 1.467038 7.517307 9.391886 3.744532 5.140766 4.272157 4.885396 4.267333 2.455962 6.596137 2.864898 7.108234 6.445676 8.584441 4.591824 9.424472 10.663416 0.000000 2.922359 7.270695 11.100133 5.209156 2.512181 9.214957 6.973939 7.680888 7.876132 10.285602 9.726648 5.571607 9.050275 5.005261 5.991547 3.724183 11.238668 3.983363 1.498857 11.848236 0.000000 7.604920 4.610928 4.563079 2.571391 5.526437 2.172650 2.153040 3.404050 1.095605 2.778889 3.436922 2.706894 3.922765 4.169453 4.850475 5.226359 3.673616 6.328696 6.711925 5.866425 7.621319 0.000000 10.033613 6.229679 3.851288 4.998296 7.871288 2.149681 4.064095 4.832884 2.650409 1.105530 3.446994 5.041099 4.621399 6.427620 6.846935 7.598907 2.184499 8.715160 9.082101 5.312171 9.906400 2.438674 0.000000 10.948710 6.213060 2.549651 6.150102 8.778286 2.158306 4.567596 4.834187 3.353958 1.105582 2.759485 5.853614 4.129557 7.044608 7.129601 8.379840 2.174777 9.489472 10.058170 3.917313 10.967211 3.679513 1.783297 0.000000 8.722280 2.576135 2.784826 5.828695 7.178044 3.491204 3.448774 2.158861 3.919225 4.769202 2.203740 4.687383 1.092186 4.823892 3.961966 6.259099 5.364803 7.013155 8.392971 2.579232 9.655990 5.013981 5.600489 4.882798 0.000000 4.600576 2.050831 6.916016 4.598944 3.846950 6.095008 3.883978 3.331542 5.300997 7.600898 5.709820 3.507143 4.444086 2.185351 1.092370 2.744148 8.344921 3.057300 4.684562 7.085543 6.056936 5.941445 7.919037 8.123623 4.520534 0.000000 11.163420 6.377419 2.711679 6.630818 9.440878 2.827617 4.991348 5.090038 3.956764 2.199521 3.072704 6.277746 4.297738 7.377698 7.358816 8.729273 1.103714 9.567245 10.656681 3.850487 11.766029 4.372547 3.104278 2.525177 4.911850 8.307973 0.000000 11.784711 7.571045 4.041582 6.905648 9.909588 3.508287 5.739512 6.194473 4.434581 2.198825 4.283509 6.856344 5.608546 8.157479 8.391096 9.401912 1.105281 10.332052 11.096622 5.324688 12.051276 4.439257 2.518137 2.510539 6.374643 9.418630 1.788554 0.000000 10.263814 6.393105 3.964172 5.577171 8.604787 2.823720 4.534793 5.088855 3.381715 2.204456 3.705006 5.526559 4.773460 6.789585 7.084213 7.980728 1.104851 8.795252 9.740682 5.266465 10.785668 3.395431 2.547669 3.101294 5.627055 8.106933 1.791048 1.789928 0.000000 2.519601 4.409918 8.845528 4.543232 3.407045 7.503406 5.131167 5.240255 6.397200 8.855569 7.534939 4.091344 6.524027 2.929446 3.203716 2.230024 9.335264 1.087890 3.584191 9.279436 5.031667 6.643792 8.966258 9.651218 6.853931 3.000139 9.464524 10.361851 8.758167 0.000000 12.206757 6.189206 2.049702 8.450775 10.432997 4.442706 6.118934 5.336982 5.705539 4.633972 3.328444 7.592744 3.936348 8.174138 7.541435 9.652827 4.799387 10.505595 11.714008 1.099453 12.875436 6.612278 5.687484 4.101990 3.672717 8.183883 3.977966 5.342315 5.602711 10.357163 0.000000 10.891553 4.855185 2.132124 7.583762 9.385083 4.127380 5.205199 4.208045 5.129261 4.804218 2.786216 6.602090 2.856906 6.984689 6.223251 8.441273 4.903231 9.140513 10.612311 1.106755 11.881632 6.147145 5.870274 4.662245 2.368640 6.786501 4.056435 5.721322 5.400843 8.873242 1.805161 0.000000 10.937868 4.839095 2.132032 7.566428 9.139146 4.101110 5.173923 4.186093 5.096619 4.789984 2.771322 6.571461 2.845813 6.946046 6.190741 8.396116 5.389364 9.277960 10.408629 1.106731 11.551603 6.110953 5.742173 4.373622 2.375556 6.747950 4.777810 6.136434 6.061942 9.194526 1.805473 1.810988 0.000000 3.185698 8.010651 11.714460 5.527920 3.226743 9.716515 7.526765 8.344243 8.339742 10.709288 10.330873 6.075021 9.726536 5.641500 6.727605 4.330535 11.577220 4.432750 2.162120 12.536181 1.105064 7.973374 10.266344 11.455512 10.388075 6.845819 12.157218 12.350309 11.044066 5.415497 13.552866 12.549883 12.313021 0.000000 3.850085 7.270119 10.779624 5.020097 2.628673 8.861508 6.765426 7.541312 7.550999 9.856606 9.436708 5.441902 8.858713 5.074495 6.096954 4.013377 10.907954 4.598035 2.124711 11.578077 1.101563 7.246098 9.413285 10.477410 9.511862 6.282964 11.486560 11.671061 10.528578 5.681838 12.571266 11.712778 11.250877 1.791287 0.000000 3.171380 7.778172 11.822152 6.173680 3.242480 10.050528 7.761335 8.333153 8.745502 11.178213 10.460449 6.400570 9.690453 5.656754 6.472972 4.342687 12.164162 4.432457 2.166195 12.478747 1.105036 8.568357 10.842860 11.817806 10.208417 6.366172 12.645915 13.003169 11.742088 5.428372 13.521064 12.494628 12.112041 1.784414 1.794798 0.000000 C16H15NO3S 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 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:17,21,20,10,9,13,15,18,19,6,7,14,16,11,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:36SOOO1N2C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6s7;s6;s3s6;s4s7;s8s11;s12;s2s14;s5s14;s10;s1s16;s1s5;s3;s19;s9;s10;s10;s13;s15;s17;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7640820 0.1153657 0.1054961 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= 12880 NPrTT= 65465 LenC2= 10590 LenP2D= 33385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.41D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.51582162014 -1294.74614161706 0.769680003078 -1295.50788286530 -0.761741248238 -1295.86723717417 -0.359354308872 -1295.89413713936 -0.026899965187 -1295.92751652853 -0.033379389176 -1295.93121535828 -0.003698829752 -1295.93175505614 -0.000539697852 -1295.93207816410 -0.000323107966 -1295.93216090013 -0.000082736025 -1295.93217318712 -0.000012286990 -1295.93217939329 -0.000006206172 -1295.93218324389 -0.000003850603 -1295.93218047419 0.000002769702 -1295.93218479248 -0.000004318294 -1295.93218488391 -0.000000091424 -1295.93218488729 -0.000000003383 -1295.93218488778 -0.000000000488 -1295.93218488784 -0.000000000064 -1295.93218488782 0.000000000022 -1295.93218489 20 1.290636808757e+03 -6.371781030064e+03 2.119150068429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 7.15D+02 1.27D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.52D+02 3.68D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.99D+00 1.39D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.60D-03 5.27D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.30D-07 4.75D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.20D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 7.37D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.318 11.124 192.736 8.692 -11.271 127.189 580.602 50.032 447.148 46.796 -35.467 234.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3749.600S 2017-05-18T02:20:28.000+02:00 -88.11808 -18.84424 -18.81159 -18.73174 -14.00555 -9.98964 -9.98682 -9.98464 -9.98011 -9.97006 -9.96532 -9.95084 -9.93577 -9.93246 -9.92421 -9.92400 -9.92335 -9.91428 -9.90686 -9.89949 -9.88191 -7.71952 -5.74094 -5.73686 -5.73155 -1.02805 -0.98789 -0.92728 -0.88935 -0.79910 -0.75636 -0.73088 -0.73018 -0.70995 -0.69422 -0.67182 -0.65932 -0.63595 -0.60423 -0.57620 -0.56014 -0.54790 -0.53725 -0.50923 -0.48852 -0.47942 -0.47057 -0.45551 -0.43844 -0.43020 -0.42165 -0.41422 -0.40977 -0.40064 -0.39474 -0.38972 -0.38196 -0.37771 -0.37074 -0.35439 -0.35319 -0.34953 -0.34342 -0.33873 -0.33494 -0.32911 -0.32053 -0.31469 -0.30876 -0.29699 -0.29083 -0.28753 -0.25382 -0.24456 -0.22789 -0.22451 -0.21032 -0.20275 -0.18995 -0.08699 -0.06458 -0.05137 -0.03839 -0.01156 0.00432 0.02596 0.03740 0.04634 0.05468 0.07564 0.09766 0.10031 0.10861 0.11051 0.11259 0.11918 0.12506 0.13462 0.14983 0.15028 0.15343 0.15676 0.16198 0.16851 0.17214 0.17604 0.17778 0.17868 0.18512 0.19825 0.20444 0.21074 0.21722 0.22311 0.22637 0.22726 0.24264 0.24393 0.24848 0.25541 0.25626 0.25942 0.26038 0.27755 0.28138 0.28651 0.29207 0.29785 0.30307 0.30836 0.31607 0.32313 0.32716 0.33139 0.34078 0.34939 0.35797 0.36440 0.36949 0.37320 0.37909 0.38672 0.38989 0.40002 0.40726 0.41708 0.41955 0.42396 0.43231 0.43666 0.44227 0.44911 0.46113 0.46977 0.47645 0.49650 0.51331 0.51850 0.52400 0.53201 0.53813 0.54457 0.55875 0.56036 0.57377 0.58091 0.59436 0.61352 0.61890 0.63903 0.64695 0.67144 0.67647 0.68007 0.70086 0.72506 0.74853 0.76381 0.78731 0.79540 0.80696 0.82402 0.82861 0.84490 0.86154 0.87164 0.88421 0.89326 0.90205 0.92884 0.94098 0.94834 0.96206 0.99696 1.00343 1.02845 1.03580 1.03876 1.05763 1.06771 1.07448 1.09148 1.09802 1.10147 1.10814 1.11145 1.12446 1.13939 1.15235 1.17084 1.18711 1.19240 1.22427 1.26194 1.26835 1.31778 1.36347 1.41240 1.42289 1.44460 1.69574 1.73051 1.81580 5.08844 5.11246 5.20464 7.38020 22.27574 22.43426 22.45302 22.49847 22.51130 22.54674 22.58220 22.59411 22.62199 22.63123 22.65540 22.66177 22.70209 22.71241 22.73985 22.79382 31.52899 41.50113 41.55519 41.57768 191.62829 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 33 34 35 36 S O O O N C C 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 H H H 0.244193 -0.233984 -0.255157 -0.215815 0.009607 0.395278 0.198822 0.221185 -0.565262 -0.516313 0.193024 0.013731 -0.518427 0.198401 -0.315097 0.288462 -0.687457 -0.724410 -0.145413 -0.535509 -0.731457 0.288288 0.215832 0.225110 0.270661 0.275290 0.236711 0.217688 0.221407 0.282376 0.250015 0.226094 0.227500 0.244089 0.263074 0.237465 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 21 S O O O N C C C C C C C C C C C C C C C C 0.244193 -0.233984 -0.255157 -0.215815 0.009607 0.395278 0.198822 0.221185 -0.276974 -0.075372 0.193024 0.013731 -0.247765 0.198401 -0.039807 0.288462 -0.011652 -0.442034 -0.145413 0.168099 0.013171 0.00000 -9.91740608e-01 -1.62265482e+00 -8.74028140e-02 3.45317606e+02 1.11243900e+01 1.92736003e+02 8.69216683e+00 -1.12711441e+01 1.27188771e+02 -8.2486 -0.0010 -0.0006 0.0011 1.7665 6.8158 29.3973 31.8048 49.2447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3876 31.7304 49.2417 65.3117 69.4621 79.4217 95.4368 132.8285 148.0577 163.0267 191.8064 200.3650 214.0213 228.0249 239.0344 261.2211 273.5083 284.0988 308.5010 322.2448 367.9457 407.1210 430.8348 460.9351 488.0620 490.5491 504.2278 520.5503 528.6601 549.8038 560.9939 592.2489 640.4516 661.4041 700.7007 720.0201 739.7329 756.6624 776.0116 791.1145 793.7617 805.2596 836.9063 847.2319 882.3466 902.9485 943.7929 947.5728 967.8333 989.2239 1036.5932 1052.0153 1057.0116 1060.7541 1075.9800 1112.9842 1128.8042 1154.1143 1156.4287 1170.3834 1183.0479 1232.2987 1249.0765 1265.6257 1271.5363 1303.5402 1315.4050 1341.3136 1384.4576 1393.1246 1403.2030 1427.3069 1444.4994 1455.7602 1458.4795 1466.3840 1467.6460 1470.7472 1475.1256 1486.6117 1490.3126 1504.3496 1544.6912 1553.5942 1568.0462 1618.1451 1628.8623 2966.9490 2984.6342 2991.0963 2998.9595 3052.6846 3058.6349 3072.0955 3081.0750 3094.6667 3116.1430 3131.3629 3146.7573 3181.2659 3187.9172 3240.1692 6.2327 4.5537 4.7834 2.9060 4.4852 1.1149 3.7599 5.5791 4.8791 4.2655 1.6825 2.2180 2.2514 3.1723 2.6042 2.6090 2.8333 4.7060 2.9150 4.8389 4.1342 7.1078 4.7045 5.5802 4.9257 3.7958 4.9462 7.1240 5.9574 6.0232 5.6891 5.5512 8.2830 6.0462 5.6496 5.2453 3.1403 3.7261 1.6980 1.3079 3.9720 3.8949 5.4955 1.7950 1.4464 5.3354 1.4267 3.1219 2.6693 3.5557 1.4118 2.5925 2.4624 2.2013 1.8806 1.2610 3.0805 1.5341 1.7727 1.8946 3.4909 1.3392 3.0044 2.2943 1.9098 3.8409 1.4840 1.9105 1.2333 1.2349 6.4307 2.0058 1.9122 1.0941 1.0545 1.2488 1.0511 1.1074 1.0506 1.6318 1.3230 7.9779 6.7839 11.3993 9.2787 8.4011 7.5704 1.0326 1.0349 1.0368 1.0596 1.1020 1.1043 1.0981 1.1000 1.1014 1.0989 1.1001 1.0918 1.0914 1.0953 1.0960 0.0032 0.0027 0.0068 0.0073 0.0128 0.0041 0.0202 0.0580 0.0630 0.0668 0.0365 0.0525 0.0608 0.0972 0.0877 0.1049 0.1249 0.2238 0.1635 0.2961 0.3298 0.6941 0.5145 0.6985 0.6913 0.5382 0.7409 1.1374 0.9810 1.0727 1.0549 1.1472 2.0017 1.5583 1.6343 1.6022 1.0125 1.2569 0.6025 0.4823 1.4745 1.4881 2.2678 0.7591 0.6635 2.5630 0.7487 1.6516 1.4732 2.0501 0.8938 1.6905 1.6210 1.4594 1.2828 0.9203 2.3126 1.2039 1.3968 1.5291 2.8787 1.1982 2.7618 2.1652 1.8193 3.8453 1.5129 2.0252 1.3927 1.4121 7.4602 2.4075 2.3508 1.3662 1.3216 1.5822 1.3340 1.4113 1.3469 2.1247 1.7312 10.6374 9.5370 16.2107 13.4417 12.9605 11.8341 5.3556 5.4314 5.4654 5.6149 6.0505 6.0869 6.1062 6.1526 6.2149 6.2868 6.3556 6.3697 6.5077 6.5584 6.7795 2.0397 0.0271 1.1461 0.3808 0.8648 0.0785 2.6967 1.5765 5.1913 0.2973 1.7784 0.7974 0.7609 1.9876 0.6082 7.2765 0.5214 1.8823 2.2436 2.9519 1.9867 5.8599 2.7176 9.7891 3.1786 1.3249 3.1966 2.2516 30.2410 19.0947 5.1214 3.9641 3.9245 11.4173 10.9302 10.1574 5.3229 10.4660 27.4760 7.0807 16.5080 25.5743 14.5794 36.0518 25.2142 15.9961 14.6622 2.2737 4.8192 40.4440 2.1896 55.3405 11.1480 30.3173 5.4974 0.0978 128.0952 6.8454 21.8395 142.8866 107.0848 40.4388 21.4373 93.5096 47.5636 55.0471 3.1627 24.1578 9.7799 15.2598 49.3883 0.6072 69.0115 25.5059 20.3856 88.6819 13.3754 42.5101 11.9889 48.5758 70.6734 16.5155 68.1628 119.4434 19.4515 114.1066 167.5620 62.5331 44.9277 17.5609 27.8057 3.8714 38.7601 12.3967 52.2017 31.5699 4.7722 21.0763 4.8413 1.7369 5.4362 3.1460 16 8 8 8 7 6 6 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 1 1 1 -0.06 0.01 0.14 0.00 0.01 -0.15 -0.02 -0.02 0.14 -0.01 0.02 -0.24 0.07 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.14 0.00 0.00 -0.11 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