Gaussian 09 GINC-KIMIK2079 CBGUSER 000284508 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2840999999998 0 1 AuxInfo=1/0/N:17,18,21,19,20,15,16,9,10,11,12,14,13,8,7,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1,16.1,17.1,18.1,19.1/rA:40SSO1O1O1O1N1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s8;s8;s1s9;s2s10;s8;s7s8;s13;s13;s1;s2;s15;s16;s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12643.inp" -scrdir="/scratch/" chk=000284508.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284508 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 32 32 16 16 16 16 14 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 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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 R39 R40 1 1 1 1 2 2 2 2 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 3 4 11 17 5 6 12 18 14 9 10 13 14 11 22 23 12 24 25 26 27 28 29 15 16 19 30 20 31 32 33 34 35 36 37 21 38 21 39 40 1.4485 1.4516 1.7726 1.7528 1.4516 1.4485 1.7727 1.7529 1.1548 1.5581 1.5581 1.5274 1.4748 1.5254 1.1156 1.1126 1.5253 1.1125 1.1157 1.1097 1.1097 1.1097 1.1096 1.4015 1.4054 1.3991 1.0898 1.3962 1.0919 1.103 1.0979 1.096 1.103 1.098 1.0959 1.3967 1.0896 1.399 1.0904 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 11 5 5 5 6 6 12 9 9 9 10 10 13 8 8 8 11 11 22 8 8 8 12 12 24 1 1 1 9 9 26 2 2 2 10 10 28 8 8 15 13 13 19 13 13 20 1 1 1 32 32 33 2 2 2 35 35 36 15 15 21 16 16 21 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 4 11 17 11 17 17 6 12 18 12 18 18 10 13 14 13 14 14 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 15 16 16 19 30 30 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 21 39 39 20 40 40 119.0735 108.3346 108.5472 107.8786 108.4945 103.3967 119.077 107.9138 108.4861 108.3139 108.5388 103.3949 108.7582 110.3734 107.7789 110.2289 107.8828 111.7178 112.8193 108.6862 109.2493 110.1282 109.9305 105.7759 112.8395 109.2426 108.6756 109.9342 110.101 105.7962 109.553 111.3934 111.6715 109.8804 109.7014 104.5393 109.5651 111.3469 111.6943 109.8841 109.6977 104.5507 122.0477 118.8072 119.1449 120.272 121.1175 118.6105 120.4183 120.3402 119.2416 111.7284 113.4611 114.2888 104.7628 104.6447 107.1407 111.7246 113.4337 114.3123 104.7682 104.6489 107.1398 120.3576 119.626 120.0165 120.2077 119.7122 120.0801 119.5996 120.2706 120.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 7 7 14 14 8 8 3 3 -1 -2 179.5264 estimate D2E/DX2|estimate D2E/DX2 179.0843 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 3 4 4 4 17 17 17 3 3 3 4 4 4 11 11 11 5 5 5 6 6 6 18 18 18 5 5 5 6 6 6 12 12 12 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 9 9 10 10 14 14 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 16 16 8 8 15 15 13 13 30 30 13 13 31 31 15 15 38 38 16 16 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 26 27 9 26 27 9 26 27 32 33 34 32 33 34 32 33 34 10 28 29 10 28 29 10 28 29 35 36 37 35 36 37 35 36 37 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 15 16 15 16 15 16 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 19 30 19 30 20 31 20 31 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -78.1562 43.6273 160.1022 51.9939 173.7774 -69.7477 166.7946 -71.4219 45.053 52.9484 171.1118 -65.6351 -77.7963 40.3671 163.6202 167.8454 -73.9912 49.2619 -51.252 -173.0178 70.5084 78.9128 -42.8529 -159.3268 -166.0568 72.1774 -44.2965 78.397 -39.752 -163.0004 -52.3399 -170.4889 66.2626 -167.2092 74.6418 -48.6066 -178.4038 59.1558 -55.8117 60.5549 -61.8855 -176.853 -61.6947 175.8649 60.8974 178.0807 55.4748 -59.5075 -60.7893 176.6048 61.6225 61.4381 -61.1678 -176.1501 -121.0992 59.0347 118.7398 -61.1263 -1.1966 178.9373 -169.8157 67.4972 -46.8986 -48.1873 -170.8744 74.7299 67.9741 -54.713 -169.1087 170.0393 -67.3211 47.0883 -67.7424 54.8971 169.3065 48.43 171.0695 -74.5211 -179.9014 0.113 -0.0357 179.9786 179.8964 -0.1257 0.0264 -179.9957 0.0235 -179.9745 -179.9905 0.0116 -0.0046 -179.9992 -179.9828 0.0226 -0.0014 179.9949 179.9966 -0.0071 -0.008 179.9957 179.9865 -0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12767 LenP2D= 39284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.02D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00107 0.00178 0.00310 0.00346 0.00506 0.00544 0.00733 0.00989 0.01669 0.02021 0.02084 0.02103 0.02111 0.02112 0.02119 0.02126 0.02193 0.03494 0.03646 0.03865 0.04070 0.04376 0.04767 0.04809 0.04934 0.05891 0.06148 0.06327 0.06600 0.06762 0.06873 0.06911 0.07106 0.07598 0.07656 0.07816 0.07854 0.07958 0.08216 0.08366 0.08745 0.08813 0.10117 0.10547 0.10719 0.11275 0.11408 0.12151 0.12307 0.13657 0.14773 0.15848 0.15995 0.15999 0.16000 0.16002 0.16007 0.16032 0.16036 0.16139 0.16500 0.16968 0.18388 0.19461 0.19720 0.21270 0.22009 0.22030 0.22034 0.22241 0.22471 0.22898 0.24023 0.25022 0.27673 0.27792 0.28495 0.29120 0.29886 0.30213 0.30504 0.31409 0.32085 0.32325 0.32382 0.32573 0.32636 0.32773 0.32829 0.33119 0.33348 0.33393 0.33882 0.33911 0.34129 0.34144 0.34625 0.34768 0.34808 0.34876 0.34971 0.35201 0.35807 0.41676 0.41960 0.45830 0.45957 0.46181 0.47475 0.93917 0.95269 0.96590 1.11078 RFO step: Lambda=-1.49913725D-08. 1 2 3 0.00186926 0.00000159 0.00000000 0.00000089 0.00000001 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.08768 3.10010 3.69473 3.62125 3.09990 3.08775 3.69390 3.62129 2.25446 2.97423 2.97434 2.92924 2.80486 2.88663 2.09307 2.08738 2.88666 2.08744 2.09300 2.07933 2.08321 2.07939 2.08323 2.67771 2.68374 2.67348 2.07121 2.66623 2.07036 2.07636 2.07609 2.07695 2.07636 2.07609 2.07693 2.66877 2.07016 2.67374 2.06955 2.06993 2.11424 1.88808 1.88547 1.85463 1.87529 1.82605 2.11427 1.85461 1.87555 1.88793 1.88563 1.82569 1.87281 1.93384 1.89208 1.93351 1.89225 1.93738 1.96815 1.88600 1.90844 1.89818 1.92384 1.87661 1.96810 1.90831 1.88592 1.92363 1.89842 1.87686 1.87481 1.81415 1.81871 2.01162 1.96642 1.95817 1.87466 1.81455 1.81896 2.01110 1.96650 1.95821 2.13475 2.07399 2.07445 2.10451 2.09297 2.08570 2.10356 2.10552 2.07411 1.82520 1.87098 1.87140 1.95642 1.95160 1.97755 1.82533 1.87078 1.87134 1.95645 1.95165 1.97759 2.09850 2.08730 2.09739 2.10018 2.08569 2.09731 2.08518 2.09955 2.09846 3.13249 3.12130 -1.56076 0.57888 2.63257 0.73449 2.87413 -1.35537 2.71558 -1.42796 0.62573 1.09387 -3.10948 -0.98062 -1.21423 0.86560 2.99447 3.10254 -1.10081 1.02805 -0.74108 -2.88026 1.34891 1.55409 -0.58509 -2.63910 -2.72230 1.42170 -0.63231 1.21382 -0.86602 -2.99478 -1.09463 3.10872 0.97996 -3.10304 1.10032 -1.02844 -3.09987 1.08469 -0.95298 1.07046 -1.02816 -3.06583 -1.05955 3.12501 1.08734 3.09739 0.95090 -1.08695 -1.07273 3.06396 1.02611 1.05719 -1.08930 -3.12716 -2.10507 1.03682 2.10153 -1.03977 -0.00177 3.14012 -2.78974 1.48120 -0.79677 -0.69812 -2.71036 1.29484 1.35517 -0.65707 -2.93505 2.79577 -1.47506 0.80255 -1.34949 0.66286 2.94047 0.70413 2.71648 -1.28909 -3.14099 0.00063 0.00030 -3.14125 3.14104 -0.00069 -0.00027 3.14118 -0.00009 3.14153 3.14146 -0.00010 0.00002 -3.14156 -3.14143 0.00017 -0.00016 3.14155 3.14140 -0.00008 0.00019 -3.14151 -3.14141 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00001 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 0.00000 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 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0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00007 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00006 -0.00003 3.08769 3.10009 3.69507 3.62101 3.09993 3.08774 3.69429 3.62101 2.25446 2.97427 2.97431 2.92927 2.80485 2.88659 2.09307 2.08739 2.88664 2.08743 2.09301 2.07933 2.08320 2.07937 2.08324 2.67771 2.68375 2.67349 2.07121 2.66623 2.07036 2.07637 2.07608 2.07695 2.07637 2.07608 2.07694 2.66878 2.07016 2.67375 2.06955 2.06993 2.11429 1.88795 1.88535 1.85472 1.87520 1.82628 2.11428 1.85461 1.87549 1.88788 1.88553 1.82594 1.87283 1.93375 1.89214 1.93355 1.89221 1.93739 1.96817 1.88606 1.90845 1.89823 1.92376 1.87655 1.96810 1.90835 1.88596 1.92370 1.89835 1.87678 1.87472 1.81400 1.81882 2.01165 1.96647 1.95820 1.87457 1.81447 1.81896 2.01122 1.96653 1.95820 2.13477 2.07397 2.07444 2.10451 2.09297 2.08570 2.10356 2.10550 2.07413 1.82516 1.87105 1.87153 1.95640 1.95151 1.97752 1.82531 1.87088 1.87144 1.95642 1.95156 1.97754 2.09850 2.08730 2.09738 2.10018 2.08569 2.09732 2.08517 2.09955 2.09846 3.13250 3.12130 -1.56225 0.57730 2.63101 0.73304 2.87259 -1.35688 2.71416 -1.42947 0.62424 1.09288 -3.11049 -0.98154 -1.21514 0.86467 2.99362 3.10147 -1.10190 1.02704 -0.73944 -2.87867 1.35055 1.55571 -0.58352 -2.63748 -2.72070 1.42325 -0.63071 1.21456 -0.86528 -2.99410 -1.09378 3.10957 0.98074 -3.10220 1.10115 -1.02768 -3.09910 1.08535 -0.95229 1.07123 -1.02751 -3.06515 -1.05879 3.12566 1.08802 3.09831 0.95171 -1.08610 -1.07190 3.06469 1.02688 1.05804 -1.08856 -3.12637 -2.10410 1.03744 2.10252 -1.03913 -0.00077 3.14077 -2.79062 1.48054 -0.79756 -0.69889 -2.71091 1.29418 1.35431 -0.65771 -2.93581 2.79434 -1.47659 0.80116 -1.35083 0.66143 2.93918 0.70270 2.71495 -1.29048 -3.14139 0.00020 0.00026 -3.14134 3.14143 -0.00026 -0.00021 3.14129 -0.00009 3.14153 3.14150 -0.00006 0.00000 -3.14155 -3.14150 0.00013 -0.00012 3.14156 3.14144 -0.00007 0.00017 -3.14151 -3.14147 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.007445 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.853639e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 3 4 11 17 5 6 12 18 14 9 10 13 14 11 22 23 12 24 25 26 27 28 29 15 16 19 30 20 31 32 33 34 35 36 37 21 38 21 39 40 1.6339 1.6405 1.9552 1.9163 1.6404 1.634 1.9547 1.9163 1.193 1.5739 1.574 1.5501 1.4843 1.5275 1.1076 1.1046 1.5276 1.1046 1.1076 1.1003 1.1024 1.1004 1.1024 1.417 1.4202 1.4147 1.096 1.4109 1.0956 1.0988 1.0986 1.0991 1.0988 1.0986 1.0991 1.4123 1.0955 1.4149 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 11 5 5 5 6 6 12 9 9 9 10 10 13 8 8 8 11 11 22 8 8 8 12 12 24 1 1 1 9 9 26 2 2 2 10 10 28 8 8 15 13 13 19 13 13 20 1 1 1 32 32 33 2 2 2 35 35 36 15 15 21 16 16 21 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 4 11 17 11 17 17 6 12 18 12 18 18 10 13 14 13 14 14 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 15 16 16 19 30 30 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 21 39 39 20 40 40 121.1368 108.1789 108.0293 106.2627 107.446 104.6251 121.1388 106.2612 107.461 108.1706 108.0385 104.6045 107.3044 110.8008 108.4081 110.7822 108.418 111.0035 112.7667 108.0601 109.3455 108.7577 110.2278 107.5216 112.7639 109.3381 108.055 110.216 108.7717 107.5361 107.4186 103.943 104.2045 115.2574 112.6678 112.1947 107.4102 103.9662 104.2189 115.2276 112.6719 112.1972 122.3119 118.8311 118.857 120.5796 119.9186 119.5018 120.525 120.6372 118.8378 104.5764 107.1994 107.2232 112.0947 111.8182 113.3052 104.5836 107.1876 107.22 112.0965 111.8215 113.3073 120.2352 119.5935 120.1713 120.3315 119.5013 120.1672 119.4718 120.2955 120.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 14 8 3 -1 179.4787 -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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 3 4 4 4 17 17 17 3 3 3 4 4 4 11 11 11 5 5 5 6 6 6 18 18 18 5 5 5 6 6 6 12 12 12 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 9 9 10 10 14 14 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 16 16 8 8 15 15 13 13 30 30 13 13 31 31 15 15 38 38 16 16 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 26 27 9 26 27 9 26 27 32 33 34 32 33 34 32 33 34 10 28 29 10 28 29 10 28 29 35 36 37 35 36 37 35 36 37 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 15 16 15 16 15 16 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 19 30 19 30 20 31 20 31 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -89.425 33.1675 150.8352 42.083 164.6755 -77.6568 155.5913 -81.8161 35.8515 62.6742 -178.1603 -56.1854 -69.5701 49.5954 171.5704 177.7626 -63.0719 58.903 -42.4608 -165.0269 77.2871 89.043 -33.5232 -151.2092 -155.9764 81.4574 -36.2286 69.5465 -49.6191 -171.5882 -62.7178 178.1166 56.1476 -177.7909 63.0435 -58.9255 -177.6092 62.1484 -54.6016 61.333 -58.9093 -175.6593 -60.7077 179.05 62.2999 177.4676 54.4826 -62.2778 -61.4629 175.552 58.7917 60.5725 -62.4125 -179.1729 -120.6116 59.4052 120.4088 -59.5744 -0.1014 179.9155 -159.8401 84.8668 -45.6518 -39.9993 -155.2924 74.1891 77.6455 -37.6476 -168.1661 160.1857 -84.515 45.9827 -77.3203 37.979 168.4768 40.3435 155.6429 -73.8594 -179.9657 0.0363 0.0174 -179.9805 179.9685 -0.0397 -0.0153 179.9765 -0.0054 179.9964 179.9925 -0.0056 0.0012 -179.9984 -179.9908 0.0097 -0.0089 179.9974 179.9892 -0.0044 0.011 -179.9953 -179.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:17,18,21,19,20,15,16,9,10,11,12,14,13,8,7,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1,16.1,17.1,18.1,19.1/rA:40SSO1O1O1O1N1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s8;s8;s1s9;s2s10;s8;s7s8;s13;s13;s1;s2;s15;s16;s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.875132 0.000000 1.448531 8.273871 0.000000 1.451649 7.735642 2.499823 0.000000 7.730499 1.451595 8.240360 7.326009 0.000000 8.282221 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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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74089 1.22760 0.97425 1.00735 1.15383 0.39704 1.80022 1.80025 1.80025 0.20834 0.20773 0.20779 0.75588 0.75330 0.75309 0.47415 0.27736 0.27999 0.74089 1.22760 0.97426 1.00734 1.15375 0.39708 1.80021 1.80025 1.80026 0.20834 0.20774 0.20778 0.75585 0.75318 0.75322 0.47448 0.27851 0.27827 1.13253 0.85909 0.95318 1.03465 1.23020 0.97056 1.21272 0.47315 0.27009 0.45495 1.13253 0.85910 0.95211 1.03686 1.22843 1.21430 0.97048 0.47765 0.46388 0.27362 1.13253 0.85910 0.95214 1.03699 1.22856 1.21524 0.96939 0.47757 0.46453 0.27276 1.13253 0.85909 0.95319 1.03443 1.23105 0.97097 1.21149 0.47363 0.27038 0.45399 1.16035 0.82963 0.94587 0.73825 0.82741 0.84346 1.07752 0.20345 0.19791 0.14554 1.17431 0.81377 0.72625 0.57146 0.89039 0.89679 0.82644 -0.04614 -0.09744 -0.01423 1.17425 0.81412 0.71528 0.69853 0.82134 0.92431 0.92306 0.00964 0.18083 0.15909 1.17426 0.81412 0.71540 0.69785 0.82149 0.92425 0.92285 0.00906 0.18012 0.15846 1.17414 0.81403 0.71069 0.79542 0.85822 0.95314 0.92345 0.07343 0.22933 0.18777 1.17414 0.81403 0.71058 0.79591 0.85850 0.95295 0.92346 0.07405 0.22919 0.18839 1.17435 0.81382 0.74730 0.44053 0.78684 0.88356 0.93381 0.26072 -0.14875 -0.25143 1.17457 0.81346 0.77881 0.36416 0.79105 0.80501 0.95486 0.23938 0.24031 0.14203 1.17435 0.81395 0.75039 0.56070 0.76188 0.92775 0.94550 0.24126 0.02412 0.20454 1.17433 0.81399 0.75133 0.53735 0.76428 0.94026 0.93191 0.22058 0.09283 0.14215 1.17408 0.81425 0.72836 0.76919 0.90315 0.93536 0.96051 0.17621 0.17497 0.19530 1.17408 0.81425 0.72839 0.76937 0.90225 0.93588 0.96088 0.17514 0.17617 0.19559 1.17438 0.81409 0.75525 0.52179 0.75110 0.93191 0.93882 0.24040 0.05579 0.05370 1.17438 0.81407 0.75484 0.53944 0.74812 0.92475 0.94870 0.23551 0.00962 0.11521 1.17439 0.81412 0.75582 0.53460 0.75152 0.94906 0.91971 0.23752 0.13574 -0.03141 0.50312 0.23170 0.50665 0.22671 0.50671 0.22762 0.50291 0.23087 0.49938 0.20075 0.50019 0.21596 0.49933 0.20082 0.50030 0.21542 0.51652 0.21998 0.51699 0.23678 0.49638 0.20025 0.49919 0.22724 0.50119 0.23124 0.49640 0.20020 0.49915 0.22692 0.50129 0.23113 0.51802 0.24374 0.51701 0.24110 0.51795 0.24072 -0.0412 8.9385 3.2952 9.5267 -127.9727 -153.8324 -160.7185 -0.0893 0.0096 -0.9488 19.5351 -6.3245 -13.2106 -0.0893 0.0096 -0.9488 -0.8821 176.6596 9.5547 1.1299 154.7743 94.9637 -0.1656 61.5741 4.1205 -0.0111 -6500.3918 -2502.6183 -1407.6727 -4.5126 8.8147 -25.6827 -46.3458 2.4200 -7.5809 -2198.4405 -1676.0335 -607.9714 -85.7475 -0.3038 -7.2676 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 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:17,18,21,19,20,15,16,9,10,11,12,14,13,8,7,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1,16.1,17.1,18.1,19.1/rA:40SSO1O1O1O1N1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s8;s8;s1s9;s2s10;s8;s7s8;s13;s13;s1;s2;s15;s16;s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.992265 0.000000 1.633932 8.721322 0.000000 1.640500 7.535395 2.851846 0.000000 7.540788 1.640399 8.389596 6.773021 0.000000 8.713771 1.633965 9.174602 8.376156 2.851813 0.000000 5.627470 5.623508 6.026664 6.419852 6.420537 6.017512 0.000000 4.251817 4.252661 5.120584 4.413568 4.418402 5.115570 2.677128 0.000000 2.818533 5.311308 3.609431 3.073250 5.163516 6.018843 3.502243 1.573895 0.000000 5.310579 2.818022 6.026362 5.156398 3.075886 3.604628 3.502492 1.573954 2.535384 0.000000 1.955167 6.710699 2.913031 2.882770 6.578181 7.465410 3.740301 2.582879 1.527539 3.924962 0.000000 6.709775 1.954730 7.472524 6.571488 2.882298 2.912536 3.738620 2.582898 3.924879 1.527554 5.155670 0.000000 4.635746 4.640181 5.859750 4.593752 4.599722 5.859581 3.552000 1.550089 2.571514 2.571274 3.082103 3.083056 0.000000 4.885184 4.882992 5.487308 5.457232 5.459417 5.479671 1.193006 1.484266 2.481045 2.481247 2.993789 2.992625 2.501023 0.000000 5.454649 5.455495 6.682569 5.644460 5.646184 6.680312 3.535129 2.599757 3.689143 3.687464 3.778448 3.776127 1.416981 2.845727 0.000000 4.746835 4.757429 6.140742 4.225438 4.237055 6.146229 4.929423 2.557896 3.107245 3.108396 3.688817 3.693141 1.420175 3.817292 2.442778 0.000000 1.916283 9.456120 2.877504 2.871996 8.996719 10.327385 6.587271 5.500868 4.344263 6.786847 3.063792 8.042562 5.468472 5.979606 5.912963 5.540679 0.000000 9.460460 1.916302 10.337427 8.997603 2.872208 2.877712 6.582311 5.504768 6.791266 4.345307 8.047702 3.063035 5.478820 5.978202 5.919002 5.560111 10.733767 0.000000 6.243645 6.246072 7.628076 6.271874 6.273643 7.628296 4.890288 3.896652 4.853188 4.851437 4.804785 4.802825 2.459478 4.259864 1.414747 2.822241 6.388011 6.397611 0.000000 5.633439 5.644291 7.155487 5.031055 5.041143 7.162584 5.973049 3.865372 4.423681 4.423995 4.731667 4.734949 2.458254 4.958439 2.820783 1.410907 6.043499 6.065612 2.441832 0.000000 6.327187 6.333932 7.844362 6.009737 6.014890 7.848668 5.963637 4.396383 5.156838 5.155876 5.215082 5.215509 2.846755 5.142684 2.451151 2.451285 6.452385 6.469332 1.412255 1.414884 0.000000 2.770991 5.265661 3.763540 2.406877 4.777262 6.092058 4.527924 2.187419 1.107605 2.752961 2.155989 4.191798 2.778926 3.427935 4.076771 2.766390 4.346831 6.772581 5.038065 4.048510 5.032357 0.000000 3.154475 5.401967 3.432008 3.534449 5.370641 5.812157 3.569712 2.202067 1.104596 2.707085 2.172625 4.139439 3.521266 2.739702 4.603759 4.100668 4.877643 7.045035 5.852234 5.461829 6.215972 1.784266 0.000000 5.402387 3.150457 5.821785 5.363212 3.535030 3.422074 3.571211 2.202043 2.706016 1.104626 4.139447 2.172510 3.521004 2.740771 4.602861 4.100840 7.043482 4.874195 5.851109 5.461530 6.215076 3.034760 2.408018 0.000000 5.263924 2.773488 6.098925 4.769102 2.412492 3.762090 4.528084 2.187376 2.754031 1.107568 4.191862 2.156157 2.777560 3.428024 4.073907 2.766372 6.765465 4.351538 5.034758 4.047296 5.029666 2.506521 3.038009 1.784425 0.000000 2.463771 7.250433 2.868473 3.747732 7.314054 7.844927 3.398373 3.103196 2.231246 4.442556 1.100334 5.586850 3.799756 2.989291 4.265162 4.635751 3.365582 8.590084 5.373919 5.669474 5.992936 3.086112 2.467926 4.484393 4.910747 0.000000 2.468950 6.899662 3.732550 3.179999 6.731731 7.844070 3.968120 2.763711 2.201494 4.243346 1.102389 5.289512 2.673648 3.215113 3.110073 3.232204 2.951167 8.031441 3.934173 4.028884 4.336051 2.623503 3.101913 4.703227 4.459609 1.828231 0.000000 7.247771 2.463739 7.850752 7.305989 3.748289 2.870273 3.391847 3.100008 4.439426 2.230929 5.583437 1.100364 3.797403 2.983683 4.258959 4.637482 8.583849 3.361484 5.368489 5.670453 5.990643 4.908263 4.481471 2.468771 3.086878 5.815552 5.788610 0.000000 6.899296 2.468775 7.851046 6.725822 3.176415 3.733708 3.970228 2.765983 4.245274 2.201565 5.291806 1.102398 2.676662 3.217420 3.109893 3.237401 8.026000 2.953081 3.933568 4.032661 4.337205 4.461167 4.705045 3.102257 2.621507 5.795066 5.193468 1.828289 0.000000 5.774759 5.772022 6.819481 6.226772 6.225976 6.813781 2.798350 2.815339 3.957018 3.954827 3.933671 3.929285 2.181368 2.456543 1.096035 3.439518 6.220402 6.220359 2.174857 3.916783 3.439789 4.590863 4.714125 4.713139 4.587844 4.138023 3.383910 4.128878 3.382223 0.000000 4.531831 4.546452 5.849326 3.721268 3.738913 5.857681 5.381980 2.757438 2.945921 2.948942 3.787490 3.794666 2.191575 4.201830 3.443344 1.095585 5.579436 5.602561 3.917637 2.163819 3.435032 2.268845 3.809297 3.810378 2.271929 4.804778 3.588055 4.809777 3.595184 4.356796 0.000000 2.437051 10.231488 3.051213 3.102514 9.661003 11.072611 7.593045 6.416463 5.146394 7.602335 3.993414 8.923370 6.421733 6.966757 6.946090 6.356841 1.098761 11.570747 7.376757 6.823448 7.322625 5.012881 5.579212 7.801195 7.488772 4.287464 3.989633 9.497267 8.947893 7.297279 6.270067 0.000000 2.474702 9.223741 3.784194 2.981722 8.707231 10.242261 6.640468 5.363325 4.418970 6.674799 3.218893 7.827172 5.027291 5.954353 5.375786 4.957810 1.098620 10.359267 5.646006 5.248546 5.589041 4.320627 5.159074 7.097923 6.588031 3.734611 2.748748 8.446597 7.670484 5.808886 5.104834 1.822726 0.000000 2.475344 9.832754 3.041211 3.778106 9.541782 10.637003 6.320512 5.696823 4.634119 7.084916 3.179909 8.277551 5.747798 5.901018 6.010924 6.063412 1.099072 11.084537 6.551195 6.597623 6.831174 4.882828 5.086737 7.290626 7.227249 3.127260 3.088304 8.697053 8.269492 6.131001 6.226432 1.820135 1.835848 0.000000 10.235873 2.437173 11.082758 9.661958 3.102675 3.051923 7.587726 6.420150 7.606627 5.147200 8.928421 3.992788 6.431991 6.965084 6.952191 6.376627 11.570773 1.098761 7.386718 6.846497 7.340357 7.495880 7.802544 5.575140 5.017703 9.503007 8.953648 4.284441 3.990942 7.297298 6.293988 12.360545 11.203289 11.975362 0.000000 9.232347 2.474551 10.256037 8.713186 2.981996 3.784239 6.638074 5.370261 6.683563 4.421826 7.836811 3.217678 5.040676 5.955677 5.384105 4.981134 10.362694 1.098618 5.657755 5.274756 5.609060 6.599945 7.103903 5.158082 4.326823 8.457328 7.680434 3.729324 2.748967 5.810696 5.131842 11.206710 9.888695 10.746333 1.822745 0.000000 9.834404 2.475311 10.643923 9.540086 3.778222 3.041099 6.312846 5.698709 7.086288 4.633828 8.279768 3.179300 5.756987 5.897312 6.016537 6.081291 11.082828 1.099065 6.561162 6.618892 6.848390 7.231379 7.288494 5.081652 4.886118 8.700458 8.272040 3.122210 3.092618 6.130113 6.247114 11.973619 10.741679 11.332468 1.820164 1.835863 0.000000 7.044334 7.044626 8.388492 7.207684 7.207246 8.387285 5.289090 4.773313 5.761342 5.759091 5.568659 5.565272 3.447312 4.874394 2.175394 3.917699 6.999775 7.006058 1.095483 3.437654 2.179370 6.043514 6.726384 6.725017 6.039728 5.997874 4.657126 5.990679 4.655109 2.495488 5.013119 8.007801 6.244394 7.039846 8.014534 6.252046 7.046839 0.000000 6.060072 6.073919 7.611571 5.194757 5.207737 7.621723 6.994368 4.728243 5.109255 5.110159 5.456451 5.461132 3.445915 5.935437 3.915911 2.170679 6.432298 6.459150 3.436906 1.095158 2.181425 4.529940 6.114541 6.114477 4.529502 6.464583 4.799355 6.467468 4.803921 5.011925 2.478655 7.080914 5.593198 7.116825 7.109595 5.624416 7.142512 4.347213 0.000000 7.175221 7.182261 8.735826 6.797543 6.802214 8.741135 6.979832 5.491683 6.212681 6.211579 6.190710 6.190955 3.942114 6.207854 3.444995 3.443864 7.103761 7.121886 2.180597 2.182293 1.095359 6.034220 7.283592 7.282554 6.031319 6.964130 5.253942 6.961821 5.254586 4.344724 4.336459 7.918388 6.152160 7.498523 7.937764 6.173005 7.517404 2.515396 2.516756 0.000000 0.3532214 0.1374901 0.1229197 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= 248 248 248 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12666 LenP2D= 38693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1693.95956582143 -1693.92302578284 0.036540038589 -1694.61611950602 -0.693093723180 -1694.60395167489 0.012167831133 -1694.77928975174 -0.175338076847 -1694.85308859526 -0.073798843516 -1694.86230908316 -0.009220487906 -1694.86291562459 -0.000606541426 -1694.86298191699 -0.000066292401 -1694.86298495959 -0.000003042600 -1694.86297409013 0.000010869460 -1694.86297536290 -0.000001272773 -1694.86297474341 0.000000619493 -1694.86297569784 -0.000000954435 -1694.86297575820 -0.000000060359 -1694.86297576059 -0.000000002391 -1694.86297576073 -0.000000000135 -1694.86297576083 -0.000000000102 -1694.86297576086 -0.000000000029 -1694.86297576 19 1.691688839683e+03 -8.094185430402e+03 2.653867984242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. -1.62011236e-02 3.51668581e+00 1.29644607e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 7 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 1 1 1 1 0.004418238 0.091502076 0.089908210 -0.005194745 0.092089739 0.089161424 0.036710359 -0.183508525 0.045912287 -0.036710584 0.046365278 -0.179581701 0.036587859 0.045024734 -0.179984368 -0.035472178 -0.183361925 0.047518989 0.000181259 -0.022139421 0.083305695 0.000124039 -0.005402098 -0.000837453 -0.003542999 -0.011855250 -0.012695913 0.003572238 -0.011751474 -0.012783159 -0.048873518 0.024376385 0.043157627 0.048635197 0.024986750 0.043032157 0.000183965 -0.004201549 0.003336625 -0.000230768 0.022302264 -0.076872966 -0.000175812 -0.000233913 0.008100579 0.000075291 -0.005992928 -0.007119923 0.060360966 0.042894019 0.020933120 -0.060724365 0.042676059 0.020373555 -0.000267431 0.007404940 0.007882698 0.000143095 0.002781585 -0.010833432 -0.000089184 0.010839957 -0.001593814 0.000762134 0.000867644 0.006125321 0.000121156 0.003647679 0.000550461 -0.000217106 0.003543984 0.000578586 -0.000648440 0.000929250 0.006093427 0.006780543 -0.004649353 -0.005698819 0.005540709 -0.002559773 -0.008087209 -0.006750574 -0.004691907 -0.005722143 -0.005458527 -0.002561854 -0.008055230 0.000040733 -0.003321864 0.003064836 0.000077049 -0.001130028 -0.002196030 -0.005133947 -0.007838782 -0.004938958 -0.008568512 0.000971083 -0.003088887 -0.006943245 -0.004635356 0.004758074 0.005197332 -0.007865741 -0.004821528 0.008561686 0.000978701 -0.003091741 0.006987517 -0.004501008 0.004862570 -0.000091751 0.002613308 0.003152378 0.000056267 0.000939125 -0.003120639 -0.000023946 0.004468190 -0.000684705 0.183508525 0.042469559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1695.02066228433 -1695.02069125691 -0.000028972572 -1695.02069053772 0.000000719187 -1695.02069148249 -0.000000944768 -1695.02069156502 -0.000000082532 -1695.02069160336 -0.000000038340 -1695.02069160516 -0.000000001804 -1695.02069160524 -0.000000000080 -1695.02069160529 -0.000000000052 -1695.02069160533 -0.000000000035 -1695.02069161 10 1.688515739305e+03 -7.948588154783e+03 2.583888642678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -88.293317 -88.293314 -18.764184 -18.764115 -18.762459 -18.762427 -14.039362 -9.997368 -9.970071 -9.967035 -9.967025 -9.959690 -9.959663 -9.952892 -9.945795 -9.945763 -9.934742 -9.934306 -9.933698 -9.933415 -9.933030 -7.885780 -7.885772 -5.905538 -5.905533 -5.903837 -5.903834 -5.902785 -5.902784 -0.967306 -0.967287 -0.875392 -0.875345 -0.865812 -0.821489 -0.789275 -0.755939 -0.735644 -0.718490 -0.709592 -0.703076 -0.681044 -0.625216 -0.614420 -0.582077 -0.574526 -0.563112 -0.558804 -0.508881 -0.478017 -0.473678 -0.461449 -0.460814 -0.453099 -0.444263 -0.435839 -0.431201 -0.430128 -0.427867 -0.418881 -0.415654 -0.408392 -0.402627 -0.399616 -0.386641 -0.382404 -0.381746 -0.372150 -0.366157 -0.354284 -0.350819 -0.345500 -0.334056 -0.331436 -0.319309 -0.314046 -0.310016 -0.255510 -0.252436 -0.249961 -0.248832 -0.241178 -0.241079 -0.237289 -0.236218 -0.236110 -0.234265 -0.086942 -0.080993 -0.071986 -0.066965 -0.044468 -0.038788 -0.031789 -0.028898 -0.027601 -0.022051 0.004870 0.006806 0.042031 0.050180 0.052401 0.062914 0.067214 0.086276 0.097636 0.100343 0.101472 0.107819 0.110265 0.114156 0.116752 0.124088 0.131345 0.134969 0.135386 0.143411 0.146708 0.151215 0.156487 0.167165 0.176446 0.184531 0.187308 0.198304 0.204108 0.215206 0.217342 0.222469 0.228683 0.229847 0.231902 0.239325 0.244423 0.246403 0.254049 0.257876 0.264795 0.268262 0.287500 0.289793 0.308640 0.326475 0.327323 0.334157 0.336930 0.342170 0.352522 0.363993 0.374645 0.375219 0.387946 0.405417 0.407090 0.409378 0.415596 0.421493 0.427167 0.445357 0.448015 0.472583 0.479014 0.494577 0.496631 0.508899 0.517905 0.519485 0.522762 0.536199 0.556428 0.568288 0.577143 0.588497 0.598983 0.600559 0.614529 0.624258 0.629281 0.644658 0.654311 0.663775 0.689211 0.701051 0.704412 0.709698 0.717945 0.742582 0.744032 0.761649 0.763288 0.772078 0.774350 0.801694 0.805478 0.825092 0.826857 0.841209 0.848574 0.876263 0.880672 0.888114 0.911796 0.917463 0.930070 0.953766 0.958048 0.989272 0.996136 1.001975 1.003674 1.023635 1.024075 1.036340 1.044186 1.058679 1.069007 1.103785 1.120190 1.131987 1.153187 1.169925 1.186129 1.195149 1.219258 1.269652 1.280070 1.289393 1.343070 1.366679 1.375098 1.406369 1.428074 1.487227 1.500355 1.539869 5.061366 5.062129 5.091633 5.093986 5.150371 5.157313 7.285843 7.321255 22.304947 22.467395 22.496875 22.499725 22.533183 22.542251 22.550381 22.568236 22.605907 22.620189 22.649261 22.660738 22.689354 22.755337 31.480406 41.401394 41.405531 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-0.00005 -0.00026 -0.00059 0.00001 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74104 1.22738 0.97742 1.00609 1.13952 0.58671 1.79768 1.79674 1.79704 0.20964 0.20890 0.20898 0.70294 0.69888 0.70141 0.49234 0.37558 0.38151 0.74104 1.22738 0.97742 1.00609 1.13949 0.58677 1.79768 1.79674 1.79704 0.20966 0.20888 0.20898 0.70279 0.69905 0.70143 0.49463 0.37298 0.38158 1.13288 0.85893 0.97740 1.02579 1.17743 0.88750 1.19117 0.48791 0.32059 0.49336 1.13287 0.85894 0.97581 1.02699 1.17080 1.20391 0.88289 0.48396 0.50860 0.32391 1.13287 0.85894 0.97582 1.02702 1.17222 1.20208 0.88328 0.48471 0.50770 0.32408 1.13288 0.85893 0.97739 1.02580 1.18236 0.88217 1.19155 0.49068 0.31773 0.49356 1.16044 0.82959 0.95279 0.76242 0.82195 0.82827 1.05718 0.22095 0.21565 0.15522 1.17437 0.81380 0.72531 0.59091 0.87819 0.88854 0.81903 -0.00734 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0.75571 0.54564 0.74674 0.94243 0.91207 0.24241 0.13162 -0.02540 0.50265 0.22202 0.50985 0.22796 0.50982 0.22803 0.50272 0.22222 0.50406 0.19398 0.50594 0.21551 0.50406 0.19418 0.50592 0.21545 0.51329 0.22720 0.51434 0.23661 0.50012 0.20329 0.50154 0.23205 0.50170 0.23268 0.50012 0.20333 0.50155 0.23210 0.50170 0.23271 0.51502 0.24935 0.51452 0.24530 0.51484 0.24722 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 37 38 39 40 S S O O O O N 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 H H H H 0.950199 0.950358 -0.552951 -0.568671 -0.568723 -0.553039 -0.004460 0.201517 -0.396538 -0.395642 -0.654207 -0.654673 0.353748 -0.253837 -0.394542 -0.367604 -0.736698 -0.736549 -0.234416 -0.258517 -0.239793 0.275326 0.262188 0.262147 0.275056 0.301969 0.278545 0.301758 0.278630 0.259516 0.249051 0.296588 0.266409 0.265615 0.296556 0.266347 0.265586 0.235627 0.240187 0.237934 0.00000 -2.50579344e-02 3.68544907e+00 1.28585451e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0637 9.3675 3.2683 9.9215 -131.4760 -153.4780 -164.1907 0.1830 -0.0101 -3.8068 18.2389 -3.7631 -14.4758 0.1830 -0.0101 -3.8068 -4.3196 176.7841 -0.8197 1.6886 198.2427 66.9754 0.3223 66.5481 11.0275 0.3682 -7102.1780 -2515.3701 -1691.3201 0.7251 -1.7314 -29.0223 -73.9181 -4.0366 -16.8534 -2341.4772 -1695.5525 -651.6629 -124.0875 -3.1761 -7.0508 0 -1695.0206916 5.95E-9 6.977E-6 13.560204,-2.7977988,-10.7624052,0.1360925,-0.0074958,-2.8302837 C01 [X(C14H19N1O4S2)] -0.0250579 3.6854491 1.2858545 @ -0.000001654 0.000012600 -0.000010313 -0.000023592 0.000010259 0.000004116 -0.000005353 0.000004760 0.000008018 0.000008014 -0.000005980 0.000023434 -0.000001064 -0.000007246 0.000006389 0.000006496 0.000011914 0.000006611 0.000001601 0.000006561 0.000002951 -0.000004459 -0.000004870 0.000007639 0.000013390 0.000000646 -0.000010384 0.000004947 -0.000013000 0.000004148 0.000003972 -0.000009377 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0.000000397 0.000004352 -0.000009062 -0.000001159 -0.000006310 -0.000006834 0.000000344 -0.000000868 -0.000010829 310.2840999999998 AuxInfo=1/0/N:17,18,21,19,20,15,16,9,10,11,12,14,13,8,7,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1,16.1,17.1,18.1,19.1/rA:40SSO1O1O1O1N1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s8;s8;s1s9;s2s10;s8;s7s8;s13;s13;s1;s2;s15;s16;s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284508 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:17,18,21,19,20,15,16,9,10,11,12,14,13,8,7,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1,16.1,17.1,18.1,19.1/rA:40SSO1O1O1O1N1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s8;s8;s1s9;s2s10;s8;s7s8;s13;s13;s1;s2;s15;s16;s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14225.inp" -scrdir="/scratch/" chk=000284508-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 000284508 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 32 32 16 16 16 16 14 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 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000297 0.000051 0.091984 0.026906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1981.1630708392 264 604 264 87 87 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 40 40 40 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 0 0 0 0 310.2840999999998 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3.361483 5.368489 5.670454 5.990643 4.908263 4.481471 2.468771 3.086878 5.815552 5.788610 0.000000 6.899296 2.468775 7.851047 6.725822 3.176415 3.733709 3.970228 2.765983 4.245274 2.201566 5.291807 1.102398 2.676662 3.217420 3.109893 3.237402 8.026000 2.953081 3.933568 4.032662 4.337205 4.461167 4.705046 3.102259 2.621507 5.795067 5.193469 1.828289 0.000000 5.774760 5.772022 6.819482 6.226772 6.225977 6.813782 2.798350 2.815340 3.957019 3.954828 3.933672 3.929286 2.181369 2.456543 1.096036 3.439519 6.220402 6.220359 2.174857 3.916784 3.439789 4.590863 4.714126 4.713139 4.587845 4.138024 3.383910 4.128878 3.382223 0.000000 4.531832 4.546452 5.849327 3.721268 3.738913 5.857682 5.381981 2.757438 2.945921 2.948943 3.787491 3.794666 2.191576 4.201830 3.443344 1.095585 5.579435 5.602561 3.917637 2.163819 3.435032 2.268845 3.809297 3.810378 2.271929 4.804779 3.588055 4.809777 3.595185 4.356797 0.000000 2.437051 10.231487 3.051213 3.102515 9.661003 11.072611 7.593045 6.416463 5.146394 7.602334 3.993414 8.923369 6.421733 6.966757 6.946089 6.356840 1.098761 11.570747 7.376757 6.823448 7.322625 5.012881 5.579212 7.801195 7.488771 4.287463 3.989633 9.497267 8.947893 7.297280 6.270067 0.000000 2.474702 9.223741 3.784194 2.981722 8.707231 10.242261 6.640467 5.363325 4.418970 6.674799 3.218894 7.827172 5.027291 5.954353 5.375785 4.957810 1.098620 10.359266 5.646005 5.248546 5.589041 4.320627 5.159074 7.097923 6.588031 3.734610 2.748748 8.446597 7.670485 5.808886 5.104834 1.822726 0.000000 2.475344 9.832753 3.041211 3.778106 9.541782 10.637004 6.320512 5.696823 4.634119 7.084915 3.179909 8.277551 5.747797 5.901017 6.010923 6.063411 1.099072 11.084536 6.551194 6.597622 6.831174 4.882828 5.086738 7.290626 7.227248 3.127259 3.088304 8.697053 8.269492 6.131001 6.226432 1.820134 1.835848 0.000000 10.235874 2.437173 11.082758 9.661957 3.102675 3.051922 7.587726 6.420150 7.606627 5.147201 8.928421 3.992788 6.431991 6.965084 6.952191 6.376627 11.570772 1.098761 7.386718 6.846497 7.340357 7.495880 7.802544 5.575140 5.017704 9.503007 8.953648 4.284441 3.990941 7.297298 6.293988 12.360545 11.203289 11.975361 0.000000 9.232348 2.474551 10.256038 8.713186 2.981996 3.784239 6.638074 5.370261 6.683563 4.421827 7.836812 3.217678 5.040676 5.955677 5.384105 4.981134 10.362694 1.098618 5.657755 5.274756 5.609060 6.599945 7.103903 5.158083 4.326824 8.457328 7.680434 3.729324 2.748967 5.810697 5.131843 11.206710 9.888696 10.746333 1.822744 0.000000 9.834404 2.475311 10.643923 9.540085 3.778221 3.041099 6.312846 5.698708 7.086287 4.633828 8.279768 3.179299 5.756987 5.897312 6.016537 6.081291 11.082827 1.099065 6.561162 6.618892 6.848389 7.231378 7.288493 5.081652 4.886118 8.700458 8.272039 3.122210 3.092618 6.130112 6.247114 11.973618 10.741678 11.332467 1.820164 1.835863 0.000000 7.044334 7.044626 8.388493 7.207684 7.207246 8.387285 5.289090 4.773314 5.761342 5.759091 5.568659 5.565272 3.447312 4.874394 2.175395 3.917700 6.999774 7.006058 1.095484 3.437655 2.179370 6.043514 6.726384 6.725018 6.039727 5.997875 4.657126 5.990679 4.655109 2.495488 5.013119 8.007801 6.244394 7.039845 8.014534 6.252046 7.046839 0.000000 6.060073 6.073919 7.611571 5.194757 5.207736 7.621723 6.994367 4.728243 5.109255 5.110160 5.456452 5.461131 3.445915 5.935437 3.915910 2.170679 6.432298 6.459149 3.436906 1.095158 2.181425 4.529940 6.114541 6.114477 4.529502 6.464583 4.799355 6.467468 4.803921 5.011925 2.478654 7.080915 5.593198 7.116826 7.109594 5.624416 7.142511 4.347214 0.000000 7.175221 7.182262 8.735826 6.797543 6.802214 8.741136 6.979832 5.491683 6.212682 6.211579 6.190710 6.190956 3.942114 6.207854 3.444995 3.443865 7.103761 7.121886 2.180597 2.182293 1.095359 6.034221 7.283593 7.282554 6.031319 6.964131 5.253942 6.961821 5.254586 4.344724 4.336459 7.918388 6.152160 7.498523 7.937764 6.173006 7.517404 2.515396 2.516756 0.000000 C14H19NO4S2 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 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:17,18,21,19,20,15,16,9,10,11,12,14,13,8,7,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1,16.1,17.1,18.1,19.1/rA:40SSO1O1O1O1N1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s8;s8;s1s9;s2s10;s8;s7s8;s13;s13;s1;s2;s15;s16;s19s20;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3532214 0.1374901 0.1229197 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= 14878 NPrTT= 73649 LenC2= 12666 LenP2D= 38693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1694.02835091303 -1693.16558174607 0.862769166953 -1694.40716734535 -1.241585599274 -1694.65089500346 -0.243727658109 -1694.97407798097 -0.323182977515 -1694.98475460411 -0.010676623134 -1695.01694417140 -0.032189567290 -1695.01986862042 -0.002924449022 -1695.02046422074 -0.000595600319 -1695.02056021620 -0.000095995465 -1695.02056466955 -0.000004453349 -1695.02061245133 -0.000047781776 -1695.02061214240 0.000000308927 -1695.02061264866 -0.000000506265 -1695.02061355605 -0.000000907390 -1695.02061393716 -0.000000381110 -1695.02061395512 -0.000000017955 -1695.02061395590 -0.000000000776 -1695.02061395613 -0.000000000232 -1695.02061395620 -0.000000000075 -1695.02061395614 0.000000000066 -1695.02061396 21 1.688515990139e+03 -7.948588350128e+03 2.583888675193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 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= 760000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.56D+02 7.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.61D+02 3.19D+00. 120 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.70D+00 1.37D-01. 120 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.48D-03 4.03D-03. 92 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.97D-07 5.77D-05. 12 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.43D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.75D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.944 0.018 217.248 -0.136 -10.383 201.100 330.131 -0.029 453.443 -0.276 -40.465 505.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5521.300S 2018-03-29T20:38:08.000+02:00 -88.29332 -88.29332 -18.76419 -18.76412 -18.76246 -18.76243 -14.03936 -9.99736 -9.97006 -9.96704 -9.96703 -9.95969 -9.95966 -9.95288 -9.94579 -9.94576 -9.93473 -9.93430 -9.93369 -9.93341 -9.93303 -7.88578 -7.88577 -5.90554 -5.90554 -5.90384 -5.90383 -5.90279 -5.90279 -0.96731 -0.96729 -0.87539 -0.87535 -0.86581 -0.82148 -0.78927 -0.75594 -0.73564 -0.71849 -0.70959 -0.70307 -0.68104 -0.62522 -0.61442 -0.58208 -0.57452 -0.56311 -0.55880 -0.50888 -0.47802 -0.47368 -0.46145 -0.46082 -0.45310 -0.44426 -0.43584 -0.43120 -0.43013 -0.42787 -0.41888 -0.41565 -0.40839 -0.40263 -0.39962 -0.38664 -0.38241 -0.38175 -0.37215 -0.36616 -0.35428 -0.35082 -0.34550 -0.33405 -0.33143 -0.31931 -0.31405 -0.31002 -0.25550 -0.25243 -0.24996 -0.24883 -0.24118 -0.24108 -0.23729 -0.23622 -0.23611 -0.23427 -0.08694 -0.08099 -0.07198 -0.06696 -0.04446 -0.03879 -0.03179 -0.02890 -0.02761 -0.02205 0.00488 0.00681 0.04204 0.05019 0.05241 0.06291 0.06722 0.08627 0.09764 0.10035 0.10147 0.10782 0.11026 0.11416 0.11676 0.12409 0.13135 0.13497 0.13538 0.14341 0.14671 0.15122 0.15649 0.16716 0.17646 0.18454 0.18731 0.19831 0.20411 0.21521 0.21735 0.22247 0.22868 0.22984 0.23191 0.23933 0.24444 0.24641 0.25405 0.25787 0.26480 0.26827 0.28751 0.28978 0.30864 0.32650 0.32732 0.33416 0.33691 0.34217 0.35252 0.36398 0.37465 0.37523 0.38796 0.40541 0.40708 0.40939 0.41560 0.42149 0.42717 0.44536 0.44802 0.47263 0.47903 0.49458 0.49664 0.50890 0.51790 0.51949 0.52278 0.53621 0.55648 0.56833 0.57715 0.58848 0.59898 0.60055 0.61454 0.62429 0.62927 0.64466 0.65430 0.66377 0.68922 0.70106 0.70440 0.70970 0.71796 0.74258 0.74405 0.76165 0.76328 0.77207 0.77435 0.80169 0.80549 0.82510 0.82686 0.84122 0.84860 0.87628 0.88068 0.88812 0.91180 0.91745 0.93007 0.95376 0.95805 0.98926 0.99615 1.00197 1.00369 1.02363 1.02407 1.03632 1.04418 1.05868 1.06901 1.10377 1.12019 1.13199 1.15319 1.16994 1.18614 1.19515 1.21926 1.26966 1.28007 1.28939 1.34308 1.36671 1.37510 1.40638 1.42807 1.48723 1.50037 1.53988 5.06134 5.06211 5.09160 5.09396 5.15038 5.15732 7.28583 7.32125 22.30495 22.46740 22.49687 22.49972 22.53319 22.54226 22.55038 22.56824 22.60591 22.62019 22.64927 22.66074 22.68936 22.75535 31.48041 41.40139 41.40553 41.43073 41.43118 191.51419 191.55627 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 37 38 39 40 S S O O O O N 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 H H H H 0.950250 0.950408 -0.552941 -0.568678 -0.568730 -0.553029 -0.004416 0.202028 -0.396614 -0.395679 -0.654278 -0.654743 0.353801 -0.253989 -0.394573 -0.367763 -0.736717 -0.736580 -0.234425 -0.258589 -0.239785 0.275332 0.262176 0.262129 0.275051 0.301983 0.278542 0.301768 0.278629 0.259472 0.249091 0.296587 0.266406 0.265619 0.296558 0.266347 0.265591 0.235630 0.240213 0.237920 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 S O O O O N C C C C C C C C C C C C C C 0.950250 0.950408 -0.552941 -0.568678 -0.568730 -0.553029 -0.004416 0.202028 0.140894 0.141501 -0.073753 -0.074347 0.353801 -0.253989 -0.135101 -0.118672 0.091894 0.091916 0.001205 -0.018376 -0.001865 0.00000 2.44204283e-04 3.79661155e+00 9.06770198e-01 2.25943547e+02 1.80158858e-02 2.17248024e+02 -1.36296089e-01 -1.03831177e+01 2.01100270e+02 -14.2925 -12.5797 -5.0868 -3.6860 -0.0029 -0.0027 -0.0017 0.2653 13.8751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7408 -10.8381 13.7415 25.1100 33.6107 33.8371 60.7727 87.4308 90.0327 118.9101 121.7687 137.6854 146.7631 148.5237 163.5934 173.2806 209.0898 220.0020 228.2199 244.7429 246.8355 261.6062 271.2792 306.2145 322.3414 342.2256 350.4536 358.9202 394.5226 404.5225 410.9612 435.7465 513.9334 540.5494 547.8926 583.5494 589.9732 610.1847 616.8231 673.1958 694.0272 710.3230 776.8480 778.7659 783.6072 795.7262 802.0401 846.9181 861.2949 878.3910 888.3569 931.0680 947.6474 965.4079 966.2336 981.4073 986.5477 988.5908 990.2550 1006.1081 1023.1791 1025.6602 1045.7987 1061.8877 1075.3776 1080.6146 1099.1977 1131.1246 1148.4261 1177.9655 1203.2746 1222.0163 1222.1745 1232.4566 1283.6391 1298.6282 1299.7166 1326.1980 1327.6788 1331.3065 1365.9016 1379.9027 1406.2664 1406.8511 1413.7362 1415.3969 1425.5531 1425.6290 1436.0080 1467.3300 1480.8630 1484.8169 1590.7861 1610.0659 2184.1046 2994.7542 2997.3314 3028.3502 3028.3536 3041.5259 3042.0008 3068.0689 3071.8266 3129.3672 3135.5702 3139.7366 3140.1035 3144.7323 3154.9276 3170.1198 3177.6228 3177.6638 3181.3674 3181.3688 4.8073 5.0002 6.7802 6.8640 4.1171 6.3036 4.1200 6.3804 3.8778 4.8917 8.4479 2.1044 1.1267 1.6662 3.2987 3.1232 3.6194 3.5116 3.6620 3.3345 3.6861 3.8529 3.8591 6.2825 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