Gaussian 09 GINC-KIMIK2070 CBGUSER 000179677 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.10709999999983 -2 1 AuxInfo=1/0/N:19,14,12,13,16,20,11,9,17,21,18,15,10,2,1,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:33ClClSO1O1OOO1C3C3C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;s3;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12464.inp" -scrdir="/scratch/" chk=000179677.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 000179677 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 35 35 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 19 19 19 20 20 20 15 18 4 5 9 10 17 20 21 33 21 12 13 11 15 13 16 14 22 23 24 19 25 26 18 17 27 18 28 29 30 21 31 32 1.7778 1.7197 1.4965 1.4994 1.6562 1.7412 1.4297 1.4253 1.3992 0.9808 1.2069 1.4674 1.425 1.4935 1.3468 1.3703 1.4549 1.5511 1.1084 1.1103 1.0766 1.5312 1.1107 1.1026 1.4093 1.358 1.0757 1.4222 1.0947 1.0929 1.092 1.5196 1.1053 1.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 17 21 3 3 12 3 3 11 10 10 13 9 9 9 14 14 22 9 9 11 12 12 12 19 19 25 1 1 10 11 11 17 6 6 16 2 2 15 14 14 14 28 28 29 6 6 6 21 21 31 7 7 8 3 3 3 3 3 3 6 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 9 10 9 10 10 20 33 12 13 13 11 15 15 13 16 16 14 22 23 22 23 23 11 24 24 19 25 26 25 26 26 10 18 18 17 27 27 16 18 18 15 17 17 28 29 30 29 30 30 21 31 32 31 32 32 8 20 20 108.8487 114.1387 110.9646 113.4267 110.9759 98.1551 114.4451 112.4514 124.6536 108.9663 126.3045 104.4351 137.3856 118.1744 113.5157 118.7063 127.7533 111.7839 110.3695 110.8119 109.0445 108.7932 105.8426 114.9154 121.1284 123.9556 112.7955 108.0005 108.8591 110.8448 110.8103 105.2069 121.9356 114.1253 123.9361 117.7785 119.1296 123.0914 115.483 120.0936 124.4223 122.4185 120.3515 116.8868 110.3502 110.9706 111.0504 107.8414 108.0425 108.4724 109.504 104.8246 111.6179 109.5277 110.2846 110.9375 117.4189 108.1054 133.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 5 5 9 9 20 20 17 17 17 33 33 3 3 3 13 13 13 3 3 12 12 3 3 15 15 3 3 11 11 10 10 16 16 10 10 13 13 9 9 9 22 22 22 23 23 23 12 12 12 25 25 25 26 26 26 1 1 10 10 11 11 27 27 6 6 16 16 6 6 31 31 32 32 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 17 17 20 20 20 21 21 12 12 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 12 13 12 13 12 13 11 15 11 15 11 15 16 18 21 31 32 8 20 14 22 23 14 22 23 11 24 11 24 13 16 13 16 1 18 1 18 9 24 9 24 17 27 17 27 19 25 26 19 25 26 19 25 26 28 29 30 28 29 30 28 29 30 2 17 2 17 6 18 6 18 2 15 2 15 7 8 7 8 7 8 64.6524 -118.343 -60.7983 116.2063 -177.9412 -0.9366 120.8699 -58.2607 -117.9707 62.8987 1.0472 -178.0834 125.3651 -54.266 105.6779 -136.8985 -16.7324 -16.2058 170.857 77.2659 -161.1857 -44.2712 -99.2184 22.33 139.2445 0.5128 -179.1921 177.4552 -2.2496 -0.9033 177.4255 178.4289 -3.2422 -0.2062 -179.5351 -179.2511 1.42 0.2951 179.9905 -177.851 1.8443 3.64 -176.591 -178.2982 1.4708 -177.4227 -54.5749 59.1559 60.2672 -176.885 -63.1542 -54.7275 68.1202 -178.149 60.0016 -59.4783 179.7846 -61.2438 179.2763 58.5391 -177.6659 62.8541 -57.883 7.3469 -179.3653 -173.2771 0.0106 178.0635 -2.3234 -1.6957 177.9174 -6.5143 -179.9488 173.8894 0.4549 -149.8482 38.8737 95.7192 -75.5589 -26.6459 162.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 10633 LenP2D= 32437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.20D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00230 0.00334 0.00356 0.00476 0.00640 0.01081 0.01375 0.01497 0.01634 0.01729 0.01845 0.01933 0.01959 0.02039 0.02083 0.02170 0.02330 0.02374 0.02712 0.03070 0.03595 0.03818 0.04360 0.04832 0.05408 0.05522 0.05607 0.06102 0.06384 0.07830 0.08214 0.09381 0.09681 0.10076 0.11274 0.12182 0.12999 0.14007 0.15736 0.15926 0.16006 0.16036 0.16076 0.16144 0.16739 0.17807 0.19733 0.21362 0.21835 0.22097 0.22764 0.23327 0.23514 0.24249 0.25048 0.25362 0.25647 0.26166 0.26440 0.27294 0.27821 0.29406 0.29938 0.31297 0.32503 0.32598 0.32624 0.32669 0.32795 0.33464 0.33658 0.33866 0.34311 0.34549 0.34660 0.36171 0.36446 0.36602 0.36759 0.37243 0.40079 0.42389 0.42941 0.45365 0.46074 0.48533 0.49943 0.50831 0.51280 0.55026 0.71569 0.99307 RFO step: Lambda=-2.30585169D-07. 1 2 0.00120590 0.00000099 0.00000084 0.00000042 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 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 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 3.83700 3.70911 3.21763 3.22069 3.73392 6.35547 2.71858 2.76273 2.64749 1.88406 2.38521 2.85622 2.57960 2.70500 2.55708 2.79404 2.70649 2.94017 2.10377 2.10756 2.09758 2.91950 2.09592 2.09880 2.63406 2.67319 2.07989 2.68622 2.09266 2.09912 2.09590 2.85330 2.09523 2.10713 1.91022 1.69744 2.29691 1.73195 2.06637 1.20830 1.97331 1.86495 1.91142 2.20292 2.16882 1.50316 2.65661 2.12203 2.19524 2.04602 2.04187 1.96937 1.92695 1.84719 1.91934 1.90152 1.89682 2.31067 2.00302 1.96949 1.95401 1.85160 1.90824 1.94999 1.92129 1.87579 2.12934 2.02156 2.13188 2.09890 2.12588 2.05826 2.03958 2.15037 2.09253 2.18629 2.02218 2.07355 1.92037 1.94563 1.94908 1.87825 1.88371 1.88421 1.94245 1.94549 1.91464 1.88172 1.89196 1.88578 2.10677 1.99700 2.17818 0.78806 -2.34664 -1.15179 1.99669 3.08978 -0.04492 1.48158 -1.73119 -1.49333 1.57709 0.06754 3.13795 1.96939 -1.21258 -3.00650 -0.90501 1.18295 -0.02293 -3.11367 1.46389 -2.66368 -0.61406 -1.68443 0.47118 2.52080 0.01664 -3.12928 -3.11709 0.02017 -0.08338 3.07058 3.09714 -0.03209 0.03644 -3.07300 3.09464 -0.01480 0.08603 -3.05130 -3.06791 0.07795 0.04981 -3.11059 -3.08052 0.04226 -3.06697 -0.93561 1.08235 1.05640 -3.09543 -1.07748 -1.02083 1.11054 3.12849 1.05647 -1.02592 -3.13526 -1.01759 -3.09999 1.07387 -3.10032 1.10048 -1.00885 0.12794 -3.06782 -3.04395 0.04348 3.08013 -0.02250 -0.04337 3.13719 -0.03180 -3.12425 3.06824 -0.02421 -0.52499 2.66986 -2.66366 0.53118 1.58214 -1.50621 -0.00013 -0.00009 -0.00011 0.00007 0.00013 0.00002 -0.00006 0.00005 0.00009 0.00001 -0.00016 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00035 -0.00012 -0.00001 0.00009 0.00028 0.00009 -0.00025 0.00007 0.00016 0.00002 -0.00002 -0.00001 -0.00007 0.00009 0.00012 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00005 -0.00003 -0.00006 -0.00016 -0.00006 -0.00001 0.00009 -0.00001 0.00020 -0.00018 -0.00004 -0.00005 0.00010 0.00003 0.00040 -0.00040 -0.00004 0.00021 -0.00017 -0.00008 0.00002 -0.00002 0.00006 0.00008 -0.00007 0.00008 -0.00004 -0.00004 0.00001 -0.00005 0.00003 -0.00008 -0.00001 0.00012 -0.00023 -0.00003 0.00025 0.00007 -0.00004 -0.00003 0.00009 0.00006 -0.00016 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00010 0.00025 -0.00018 -0.00007 -0.00003 0.00016 -0.00011 0.00022 -0.00001 0.00032 0.00010 0.00022 0.00000 -0.00032 0.00032 -0.00007 0.00058 -0.00011 0.00053 0.00031 0.00024 -0.00025 -0.00001 -0.00007 0.00033 -0.00013 0.00044 0.00048 0.00040 0.00066 0.00069 0.00061 0.00015 0.00006 -0.00010 -0.00019 0.00021 0.00018 -0.00018 -0.00021 -0.00094 -0.00072 -0.00017 0.00006 -0.00032 -0.00024 -0.00029 -0.00021 0.00021 0.00019 0.00019 0.00016 0.00000 -0.00013 -0.00001 -0.00002 -0.00015 -0.00003 -0.00002 -0.00015 -0.00003 0.00001 0.00001 0.00000 0.00013 0.00013 0.00012 0.00005 0.00004 0.00003 0.00057 0.00031 0.00035 0.00010 -0.00011 -0.00006 -0.00009 -0.00003 -0.00027 -0.00003 -0.00032 -0.00009 -0.00002 -0.00050 -0.00007 -0.00056 -0.00004 -0.00052 -0.00068 0.00012 0.00001 0.00016 -0.00015 0.00052 -0.00007 0.00007 0.00012 0.00002 -0.00011 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00008 0.00004 -0.00069 0.00009 0.00063 -0.00004 0.00005 -0.00007 0.00008 0.00002 -0.00010 -0.00010 -0.00003 0.00017 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00010 -0.00007 -0.00003 0.00003 -0.00002 0.00003 -0.00009 0.00001 0.00005 0.00006 0.00015 -0.00022 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00010 -0.00003 0.00012 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00017 -0.00008 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00099 0.00072 0.00089 0.00062 0.00024 -0.00003 0.00017 0.00129 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-0.00007 0.00037 -0.00023 0.00002 0.00015 -0.00017 -0.00013 0.00002 0.00000 0.00012 0.00005 -0.00006 0.00018 -0.00011 -0.00007 0.00004 -0.00008 0.00006 -0.00018 0.00000 0.00016 -0.00017 0.00012 0.00003 0.00003 -0.00003 0.00000 0.00013 0.00004 -0.00017 -0.00013 -0.00004 0.00014 -0.00004 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00013 -0.00015 0.00006 0.00020 -0.00018 -0.00007 -0.00005 0.00015 -0.00009 0.00121 0.00072 0.00120 0.00071 0.00046 -0.00003 -0.00015 0.00161 -0.00012 0.00165 -0.00032 0.00145 0.00047 0.00050 0.00021 0.00045 0.00031 0.00035 0.00012 0.00021 0.00028 0.00022 0.00069 0.00077 0.00070 0.00049 0.00015 -0.00007 -0.00041 0.00063 0.00048 -0.00037 -0.00052 -0.00276 -0.00216 -0.00068 -0.00008 -0.00097 -0.00064 -0.00082 -0.00049 0.00070 0.00057 0.00057 0.00044 -0.00003 -0.00028 -0.00010 -0.00006 -0.00030 -0.00012 -0.00008 -0.00033 -0.00015 0.00025 0.00024 0.00024 0.00044 0.00043 0.00043 0.00035 0.00034 0.00034 0.00155 0.00106 0.00098 0.00049 -0.00028 -0.00031 -0.00014 -0.00018 -0.00077 -0.00033 -0.00073 -0.00029 0.00144 0.00121 0.00141 0.00118 0.00148 0.00124 3.83597 3.70912 3.21763 3.22095 3.73405 6.35608 2.71826 2.76287 2.64777 1.88410 2.38508 2.85619 2.57954 2.70506 2.55725 2.79406 2.70647 2.94013 2.10377 2.10755 2.09760 2.91952 2.09591 2.09880 2.63408 2.67325 2.07990 2.68623 2.09265 2.09912 2.09590 2.85315 2.09528 2.10708 1.91024 1.69731 2.29617 1.73203 2.06709 1.20826 1.97356 1.86469 1.91146 2.20289 2.16881 1.50309 2.65698 2.12180 2.19526 2.04617 2.04170 1.96923 1.92697 1.84719 1.91946 1.90157 1.89676 2.31086 2.00291 1.96941 1.95404 1.85152 1.90830 1.94981 1.92129 1.87595 2.12917 2.02168 2.13191 2.09893 2.12585 2.05826 2.03971 2.15041 2.09236 2.18616 2.02215 2.07369 1.92033 1.94563 1.94906 1.87828 1.88373 1.88422 1.94258 1.94534 1.91470 1.88193 1.89178 1.88571 2.10673 1.99715 2.17809 0.78927 -2.34592 -1.15059 1.99740 3.09025 -0.04495 1.48143 -1.72957 -1.49345 1.57874 0.06721 3.13940 1.96986 -1.21208 -3.00629 -0.90456 1.18326 -0.02259 -3.11355 1.46410 -2.66340 -0.61384 -1.68374 0.47195 2.52150 0.01713 -3.12913 -3.11716 0.01976 -0.08276 3.07106 3.09677 -0.03260 0.03368 -3.07517 3.09397 -0.01488 0.08506 -3.05194 -3.06873 0.07746 0.05052 -3.11002 -3.07995 0.04270 -3.06700 -0.93588 1.08225 1.05634 -3.09573 -1.07760 -1.02091 1.11021 3.12834 1.05672 -1.02569 -3.13502 -1.01715 -3.09956 1.07430 -3.09996 1.10081 -1.00851 0.12949 -3.06676 -3.04296 0.04397 3.07985 -0.02281 -0.04351 3.13701 -0.03257 -3.12457 3.06751 -0.02449 -0.52354 2.67106 -2.66225 0.53236 1.58361 -1.50496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000027 0.005281 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.534898e-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 1 2 3 3 3 3 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 19 19 19 20 20 20 15 18 4 5 9 10 17 20 21 33 21 12 13 11 15 13 16 14 22 23 24 19 25 26 18 17 27 18 28 29 30 21 31 32 2.0305 1.9628 1.7027 1.7043 1.9759 3.3632 1.4386 1.462 1.401 0.997 1.2622 1.5114 1.3651 1.4314 1.3531 1.4785 1.4322 1.5559 1.1133 1.1153 1.11 1.5449 1.1091 1.1106 1.3939 1.4146 1.1006 1.4215 1.1074 1.1108 1.1091 1.5099 1.1087 1.115 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 9 17 21 3 3 12 3 3 11 10 10 13 9 9 9 14 14 22 9 9 11 12 12 12 19 19 25 1 1 10 11 11 17 6 6 16 2 2 15 14 14 14 28 28 29 6 6 6 21 21 31 7 7 8 3 3 3 3 3 3 6 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 9 10 9 10 10 20 33 12 13 13 11 15 15 13 16 16 14 22 23 22 23 23 11 24 24 19 25 26 25 26 26 10 18 18 17 27 27 16 18 18 15 17 17 28 29 30 29 30 30 21 31 32 31 32 32 8 20 20 109.4476 97.256 131.6032 99.2337 118.3943 69.2305 113.0621 106.8535 109.5165 126.2182 124.2641 86.1246 152.2125 121.5836 125.7781 117.2281 116.9903 112.8364 110.4061 105.8364 109.9701 108.9489 108.6798 132.3918 114.7645 112.8433 111.9563 106.0887 109.3341 111.7263 110.082 107.4749 122.002 115.8269 122.1475 120.2579 121.8039 117.9298 116.8595 123.207 119.8933 125.265 115.8626 118.8056 110.0293 111.4763 111.6742 107.6156 107.9286 107.9574 111.2941 111.4686 109.701 107.8148 108.4016 108.0471 120.7092 114.4196 124.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 10 10 4 4 5 5 9 9 20 20 17 17 17 33 33 3 3 3 13 13 13 3 3 12 12 3 3 15 15 3 3 11 11 10 10 16 16 10 10 13 13 9 9 9 22 22 22 23 23 23 12 12 12 25 25 25 26 26 26 1 1 10 10 11 11 27 27 6 6 16 16 6 6 31 31 32 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 17 17 20 20 20 21 21 12 12 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 12 13 12 13 12 13 11 15 11 15 11 15 16 18 21 31 32 8 20 14 22 23 14 22 23 11 24 11 24 13 16 13 16 1 18 1 18 9 24 9 24 17 27 17 27 19 25 26 19 25 26 19 25 26 28 29 30 28 29 30 28 29 30 2 17 2 17 6 18 6 18 2 15 2 15 7 8 7 8 7 45.1525 -134.4526 -65.993 114.4019 177.0316 -2.5736 84.8884 -99.1897 -85.5615 90.3604 3.8695 179.7914 112.8378 -69.4758 -172.2596 -51.8535 67.7778 -1.3139 -178.4 83.8746 -152.6177 -35.1833 -96.5108 26.9969 144.4312 0.9534 -179.2946 -178.5962 1.1558 -4.7775 175.931 177.4529 -1.8386 2.0876 -176.07 177.3099 -0.8478 4.929 -174.8267 -175.778 4.4663 2.8541 -178.2237 -176.5008 2.4213 -175.7243 -53.6063 62.0138 60.527 -177.355 -61.7349 -58.489 63.629 179.2491 60.5311 -58.7812 -179.637 -58.3039 -177.6161 61.528 -177.635 63.0527 -57.8031 7.3305 -175.773 -174.4052 2.4913 176.4782 -1.289 -2.485 179.7478 -1.8219 -179.0061 175.7973 -1.3869 -30.0794 152.9715 -152.6165 30.4345 90.6497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.10709999999983 AuxInfo=1/0/N:19,14,12,13,16,20,11,9,17,21,18,15,10,2,1,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:33ClClSO1O1OOO1C3C3C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;s3;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068981 0.000000 3.583856 5.624428 0.000000 3.709505 6.049959 1.496501 0.000000 3.777118 6.144310 1.499444 2.436747 0.000000 5.149973 3.022165 5.927832 6.740828 6.714765 0.000000 5.652572 2.923262 7.970480 8.693195 8.275934 3.545433 0.000000 6.134248 3.078765 8.169445 8.701832 8.847394 2.961400 2.229220 0.000000 5.042824 6.532230 1.656192 2.647571 2.639310 6.053952 8.637955 8.660933 0.000000 2.740019 4.010466 1.741232 2.671337 2.673851 4.238128 6.304282 6.437101 2.567688 0.000000 4.115406 4.555530 2.561074 3.624375 3.602216 3.697599 6.451903 6.358976 2.356573 1.493534 0.000000 6.335837 7.995250 2.767698 3.396562 3.355209 7.430589 10.074957 10.100169 1.467425 4.010103 3.757977 0.000000 5.133872 5.916386 2.511492 3.590060 3.566556 4.891351 7.775358 7.657591 1.424973 2.396143 1.370289 2.580697 0.000000 6.892255 8.675656 3.460414 4.316816 3.376096 8.149698 10.531325 10.846398 2.499713 4.744164 4.580693 1.551088 3.500923 0.000000 1.777829 2.746315 2.880533 3.481714 3.509396 3.732075 5.216137 5.439937 3.913131 1.346815 2.438043 5.347757 3.623899 6.023060 0.000000 4.603180 4.014944 3.958475 4.940390 4.891673 2.357694 5.466675 5.201865 3.761967 2.536726 1.454944 5.093643 2.536904 5.860566 2.830533 0.000000 4.010174 2.729865 4.504979 5.338920 5.317210 1.429701 4.207984 3.970617 4.743866 2.808429 2.408846 6.165232 3.712917 6.899334 2.412834 1.357960 0.000000 2.682338 1.719745 4.144390 4.793018 4.802104 2.471027 3.982576 4.065532 4.874636 2.432956 2.842749 6.341568 4.204745 7.036431 1.409295 2.459754 1.422248 0.000000 8.301037 10.187114 4.831632 5.432913 4.686834 9.617897 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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 0.74379 1.22408 0.97408 1.01029 1.07986 0.91250 1.80355 1.78984 1.79567 0.22742 0.22868 0.22845 0.93218 0.75519 0.82712 0.97258 0.74012 0.86083 0.74378 1.22409 0.97416 1.00942 1.07995 0.91087 1.78904 1.79852 1.80236 0.22782 0.22797 0.22758 0.75546 0.86627 0.91648 0.65448 0.87308 0.95915 0.74087 1.22761 0.97504 1.00581 1.12062 0.54689 1.79873 1.80050 1.80026 0.20893 0.20753 0.20753 0.72797 0.75849 0.75569 0.55486 0.38760 0.38803 1.13253 0.85920 0.94439 1.00394 1.19276 0.98820 1.21936 0.50561 0.34244 0.49088 1.13252 0.85921 0.94309 1.00239 1.19779 1.24743 0.95664 0.50953 0.51432 0.32099 1.13231 0.85941 0.94009 0.90406 1.02952 1.30008 1.11496 0.22398 0.44600 0.34222 1.13231 0.85947 0.94589 0.86753 1.18834 1.14957 1.13198 0.41775 0.39809 0.36358 1.13239 0.85932 0.96689 0.81565 1.12917 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AuxInfo=1/0/N:19,14,12,13,10,16,20,11,9,15,17,21,18,1,2,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.2,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.3/rA:33ClClS3O1O1OOO1C3C2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.426097 0.000000 5.407051 7.586328 0.000000 6.611130 8.812124 1.702696 0.000000 6.325637 8.538801 1.704318 2.781410 0.000000 5.428404 3.117085 7.292046 8.456423 8.146939 0.000000 7.726190 4.641268 9.978714 11.099629 10.782191 2.709243 0.000000 8.174792 5.384858 10.291835 11.629662 10.750615 3.615123 2.315608 0.000000 6.029114 7.321581 1.975906 2.766449 2.808849 6.237923 8.797362 9.153379 0.000000 2.977556 4.251983 3.363169 4.670594 4.434758 4.238416 6.938815 7.406017 3.240702 0.000000 4.330337 4.801645 3.564989 4.761295 4.536197 3.756342 6.421290 6.888767 2.602108 1.431424 0.000000 7.526781 8.757942 2.860790 2.959131 3.239704 7.394405 9.814759 10.145165 1.511449 4.746086 3.975228 0.000000 5.563682 6.272829 2.992491 3.956812 3.861653 4.907060 7.437337 7.849109 1.365066 2.590325 1.478542 2.543837 0.000000 8.293275 9.553927 3.557732 3.897635 3.125633 8.103877 10.452500 10.456335 2.555491 5.587624 4.822352 1.555870 3.465858 0.000000 2.030454 2.992424 4.603703 5.887352 5.612715 3.765735 6.335667 6.853365 4.586792 1.353150 2.430822 6.086915 3.815447 6.900831 0.000000 4.825487 4.223781 4.986320 6.136049 5.854239 2.430957 5.029859 5.566877 3.808806 2.444624 1.432211 4.994565 2.481814 5.753752 2.798289 0.000000 4.267793 2.882232 5.923496 7.134285 6.826079 1.438613 4.139887 4.803374 5.048878 2.801091 2.468615 6.333090 3.791106 7.091808 2.423422 1.414590 0.000000 2.920900 1.962779 5.766268 7.025791 6.727257 2.515980 4.974734 5.597218 5.369679 2.404405 2.844861 6.802324 4.320795 7.597395 1.393887 2.454795 1.421488 0.000000 9.787464 11.037178 4.811237 4.715745 4.307579 9.442783 11.683398 11.702457 3.920886 7.074434 6.265180 2.570026 4.843301 1.544932 8.400632 7.129151 8.504470 9.077353 0.000000 5.826524 3.266563 8.095280 9.421284 8.730632 1.461974 2.447781 2.459332 7.133882 5.028997 4.675289 8.301678 5.839637 8.803535 4.413798 3.427017 2.419659 3.144068 10.171356 0.000000 7.264961 4.390953 9.467094 10.737038 10.087940 2.453662 1.400993 1.262201 8.349187 6.466914 5.977477 9.401267 7.015806 9.872287 5.880728 4.622599 3.747821 4.567798 11.153186 1.509901 0.000000 8.058694 8.915729 3.815798 3.778949 4.337998 7.242954 9.504347 9.958853 2.167308 5.167866 4.175623 1.113268 2.717127 2.200732 6.453701 4.952481 6.335776 6.988516 2.826920 8.231350 9.203098 0.000000 7.781629 9.317039 2.735584 2.209519 3.241126 8.197108 10.672763 11.109777 2.109105 5.195576 4.650364 1.115273 3.327457 2.188950 6.538490 5.791253 7.065911 7.389194 2.795398 9.166094 10.311548 1.810667 0.000000 6.471624 6.712560 3.969306 4.736371 4.686514 4.834486 7.144888 7.571878 2.089236 3.507641 2.166199 2.691914 1.109994 3.514165 4.593898 2.573491 3.984079 4.822622 4.715221 5.789359 6.785207 2.442244 3.631267 0.000000 7.923891 9.514507 3.073135 3.591610 2.202427 8.382476 10.834551 10.743265 2.704838 5.452315 4.943159 2.146461 3.760815 1.109113 6.744968 6.019099 7.262122 7.583697 2.210324 9.001448 10.170226 3.080784 2.490396 4.090112 0.000000 8.269739 9.206585 4.111370 4.756640 3.643792 7.537989 9.766940 9.618464 2.823039 5.506952 4.587261 2.190535 3.321862 1.110637 6.744349 5.305928 6.641286 7.279181 2.190584 8.127097 9.121438 2.542046 3.105849 3.172581 1.789818 0.000000 5.924013 5.038778 5.563523 6.603479 6.326107 2.599209 4.834374 5.342182 4.066191 3.462488 2.219035 4.987577 2.710756 5.664780 3.898321 1.100630 2.161240 3.438476 6.917745 3.563542 4.480943 4.740984 5.889614 2.325470 6.105835 5.093860 0.000000 9.993453 11.496575 4.748337 4.303002 4.308192 10.095566 12.424554 12.554031 4.203091 7.394742 6.726535 2.822656 5.311627 2.187476 8.743917 7.720767 9.075117 9.536046 1.107388 10.896589 11.939074 3.192442 2.589870 5.323586 2.543376 3.107226 7.606733 0.000000 10.259160 11.230165 5.466604 5.286828 5.206866 9.393580 11.493552 11.609589 4.263127 7.422065 6.455316 2.832393 4.993716 2.208464 8.731056 7.165358 8.573675 9.283158 1.110809 10.183209 11.056047 2.634680 3.151991 4.636961 3.136589 2.573339 6.808017 1.790176 0.000000 10.421345 11.675781 5.528394 5.574563 4.718841 10.055489 12.238501 12.065228 4.754749 7.773121 6.981010 3.542875 5.620759 2.209662 9.070017 7.796682 9.149729 9.731223 1.109104 10.661441 11.616072 3.843890 3.818671 5.481681 2.589432 2.541880 7.559005 1.792367 1.795462 0.000000 5.938956 3.906566 7.744182 9.160168 8.181579 2.133826 3.321088 2.627564 6.767668 4.911361 4.477554 7.887936 5.527368 8.212207 4.474741 3.332699 2.653444 3.419617 9.578724 1.108750 2.129198 7.881039 8.808043 5.471128 8.371700 7.463915 3.408578 10.355197 9.640666 9.978392 0.000000 5.300400 2.502306 8.321135 9.692202 8.976826 2.116551 2.955715 2.952989 7.600995 5.104498 5.062023 8.877770 6.370039 9.406445 4.231511 3.991546 2.751327 2.945789 10.835325 1.115044 2.141511 8.907330 9.676397 6.487037 9.496451 8.791178 4.372176 11.506528 10.928882 11.330623 1.799628 0.000000 8.692113 5.546492 10.910706 12.025659 11.674320 3.677232 0.997003 2.338422 9.668708 7.913485 7.349115 10.626532 8.304908 11.217248 7.323735 5.939377 5.112432 5.961716 12.401602 3.283153 1.940806 10.268400 11.511821 7.940606 11.636326 10.486445 5.647988 13.179374 12.165398 12.924703 4.033290 3.762940 0.000000 0.3272797 0.1014223 0.0813814 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= 241 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 10151 LenP2D= 30495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.34D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 239 240 240 240 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2194.29159408897 -2194.20218561643 0.089408472536 -2184.76757046977 9.434615146660 -2194.33891034078 -9.571339871010 -2192.79316592930 1.545744411481 -2195.15304384783 -2.359877918531 -2194.37365440847 0.779389439359 -2195.08369548415 -0.710041075673 -2195.18885904896 -0.105163564817 -2195.17585825863 0.013000790339 -2195.18266772321 -0.006809464589 -2195.15055051392 0.032117209294 -2194.75645879173 0.394091722188 -2194.76265859303 -0.006199801301 -2195.19349831253 -0.430839719496 -2194.91037241619 0.283125896342 -2195.18609064748 -0.275718231295 -2194.87418448208 0.311906165407 -2195.19347551776 -0.319291035687 -2195.10885498351 0.084620534251 -2195.18621634381 -0.077361360301 -2195.16305279841 0.023163545404 -2195.19584783072 -0.032795032308 -2195.19626565921 -0.000417828493 -2195.19635874800 -0.000093088793 -2195.19638083820 -0.000022090195 -2195.19638235324 -0.000001515048 -2195.19649955770 -0.000117204460 -2195.19640636649 0.000093191212 -2195.19644944482 -0.000043078328 -2195.19650195047 -0.000052505652 -2195.19649973365 0.000002216822 -2195.19650225564 -0.000002521987 -2195.19650228945 -0.000000033817 -2195.19650232480 -0.000000035350 -2195.19650233198 -0.000000007176 -2195.19650233231 -0.000000000330 -2195.19650233229 0.000000000019 -2195.19650233 38 2.190464862943e+03 -9.597736414700e+03 3.029533788357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221404 IEndB= 221404 NGot= 402653184 MDV= 402515243 LenX= 402515243 LenY= 402448238 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. -1.18818627e+00 -1.82260326e+00 -5.95984881e-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 17 17 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009055542 0.028698503 0.020331586 -0.032965190 0.041091010 0.010741117 -0.045376588 -0.026073180 -0.022426067 0.044890729 0.139027037 -0.050903106 0.038867397 -0.015680757 0.149716625 0.017059446 0.003579442 -0.023863500 0.000910354 -0.015843330 0.041127414 -0.036726918 0.033494450 -0.079081191 0.004041575 -0.052634527 -0.049434333 -0.010324947 -0.046088102 -0.036345513 -0.039938271 -0.008396170 -0.005865502 0.009381432 0.003400829 0.007565016 0.014870884 -0.009643643 -0.006476350 0.002746507 0.003259140 0.005374817 -0.025777125 0.005447174 0.004009249 0.041578314 0.014300658 0.008528942 -0.027448100 -0.011851942 -0.011591688 0.042821489 -0.017381699 -0.002998279 -0.002318657 0.000440687 0.002975117 -0.017426718 -0.000813150 0.008399243 0.017583370 -0.042917625 0.057107059 -0.001106175 -0.001762190 -0.002234977 0.004929142 0.002036107 0.001150827 0.000840792 -0.011172288 -0.008068436 0.000015901 0.000226741 -0.003149665 -0.002174483 -0.003538953 -0.001375661 -0.004914064 -0.010810802 -0.006653118 0.004729867 0.007351244 -0.001077693 0.002784337 -0.006149641 -0.008637745 0.005565285 -0.005784062 0.008221603 -0.003035091 -0.003643904 0.002705086 -0.006846780 -0.001092292 -0.002097597 -0.006293256 0.008925236 -0.005673279 0.149716625 0.030291437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2195.38351648990 -2195.38355640143 -0.000039911532 -2194.23302707869 1.150529322742 -2195.38351044437 -1.150483365680 -2195.38350646248 0.000003981897 -2195.38355759473 -0.000051132256 -2195.38356231934 -0.000004724605 -2195.38356409518 -0.000001775843 -2195.38356398055 0.000000114629 -2195.38356416430 -0.000000183754 -2195.38356416253 0.000000001776 -2195.38356416545 -0.000000002925 -2195.38356416618 -0.000000000723 -2195.38356416613 0.000000000042 -2195.38356416611 0.000000000022 -2195.38356416610 0.000000000009 -2195.38356416614 -0.000000000038 -2195.38356417 17 2.187681829372e+03 -9.122703905071e+03 2.792809268354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221404 IEndB= 221404 NGot= 402653184 MDV= 402515243 LenX= 402515243 LenY= 402448238 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.473913 -100.421207 -87.929489 -18.664595 -18.618900 -18.599230 -18.451417 -18.449264 -9.886993 -9.794846 -9.758588 -9.744927 -9.722624 -9.703846 -9.701877 -9.696576 -9.687085 -9.681484 -9.678174 -9.675547 -9.655687 -8.952252 -8.899648 -7.522521 -6.776466 -6.765749 -6.764802 -6.723310 -6.713345 -6.712699 -5.543008 -5.542081 -5.535513 -0.869822 -0.784862 -0.771832 -0.619673 -0.577427 -0.535591 -0.528318 -0.523191 -0.510795 -0.487123 -0.471745 -0.443394 -0.432993 -0.402534 -0.394939 -0.344219 -0.322227 -0.316603 -0.310265 -0.283017 -0.275107 -0.266687 -0.256661 -0.227791 -0.215034 -0.204417 -0.200747 -0.189302 -0.188523 -0.172388 -0.168337 -0.151538 -0.146312 -0.140604 -0.132813 -0.127884 -0.113110 -0.106489 -0.095251 -0.093257 -0.086793 -0.082492 -0.080548 -0.070878 -0.068705 -0.055301 -0.052660 -0.045405 -0.037184 -0.018528 -0.002024 0.012602 0.029001 0.058258 0.068234 0.072034 0.075102 0.093594 0.094550 0.152252 0.158346 0.175207 0.189384 0.207852 0.228155 0.237901 0.242778 0.260909 0.275704 0.278185 0.284938 0.306088 0.307645 0.317833 0.328407 0.337305 0.340051 0.342379 0.352573 0.353660 0.360277 0.369355 0.374717 0.394225 0.400516 0.406288 0.414092 0.428728 0.439610 0.444716 0.452288 0.456994 0.469828 0.470768 0.475545 0.479934 0.490025 0.494906 0.501885 0.513474 0.518846 0.523118 0.534981 0.541125 0.553929 0.563485 0.568948 0.574250 0.584902 0.596896 0.598924 0.610773 0.614946 0.620706 0.623982 0.634307 0.644046 0.646304 0.658728 0.664632 0.685739 0.694397 0.702455 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74381 1.22406 0.97409 1.01196 1.06768 0.93292 1.80160 1.78798 1.79793 0.22878 0.23030 0.22962 0.89326 0.71312 0.84023 1.03747 0.80527 0.99499 0.74382 1.22404 0.97447 1.01098 1.07542 0.92434 1.78752 1.79832 1.80144 0.22975 0.22858 0.22869 0.71422 0.85575 0.89252 0.76767 0.94417 1.01754 0.74128 1.22697 0.98250 1.00221 1.15984 0.80383 1.79678 1.79756 1.79200 0.20987 0.21088 0.21065 0.68564 0.68572 0.62392 0.43639 0.58051 0.30775 1.13280 0.85916 0.95979 1.01579 1.02037 1.21050 1.03656 0.46802 0.56931 0.45800 1.13280 0.85916 0.95960 1.01622 1.14797 1.16448 0.95483 0.54431 0.52991 0.42308 1.13237 0.85936 0.94376 0.92168 1.06079 1.26819 1.08835 0.25242 0.42223 0.34372 1.13242 0.85931 0.96126 0.88636 1.12840 1.20266 1.09940 0.35187 0.43370 0.32518 1.13253 0.85920 0.97279 0.85492 1.14704 1.04941 1.18051 0.38583 0.32010 0.39365 1.17463 0.81368 0.74582 0.63594 0.91434 0.81861 0.74767 0.00144 0.04794 0.16214 1.17468 0.81360 0.76129 0.54304 0.92985 0.84202 0.68556 0.16442 0.02955 0.12513 1.17442 0.81397 0.75740 0.41529 0.90107 0.89089 0.78777 -0.07164 -0.25587 0.16733 1.17427 0.81416 0.72145 0.65172 0.91623 0.88760 0.86428 0.20267 0.09547 0.15473 1.17439 0.81391 0.74704 0.55229 0.92110 0.87152 0.81768 0.01857 0.18436 0.27519 1.17433 0.81424 0.72660 0.61011 0.85173 0.88977 0.90228 0.08150 0.13603 0.17134 1.17445 0.81400 0.72655 0.67990 0.92438 0.79712 0.79407 0.03664 0.06054 0.21890 1.17442 0.81393 0.75019 0.54142 0.89866 0.90064 0.80837 0.18503 0.25339 0.29252 1.17440 0.81395 0.75831 0.35246 0.80297 0.87326 0.86417 -0.02907 -0.17433 0.16225 1.17468 0.81368 0.74647 0.71238 0.74623 0.86341 0.86210 0.03348 0.05454 0.23411 1.17431 0.81434 0.72735 0.67333 0.89539 0.89621 0.89112 0.20510 0.23861 0.21364 1.17435 0.81414 0.74611 0.63324 0.84498 0.94026 0.83009 0.07744 0.13379 0.11312 1.17472 0.81393 0.81515 0.24587 0.83417 0.80545 0.77000 0.14291 0.14850 0.08417 0.51420 0.32804 0.49567 0.23552 0.51621 0.29211 0.49646 0.20025 0.51542 0.31804 0.51463 0.27011 0.51111 0.26768 0.51269 0.30802 0.51311 0.30232 0.50669 0.27107 0.49611 0.25869 0.48114 0.16908 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 Cl Cl S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.315071 -0.219248 0.745698 -0.730290 -0.732365 -0.292886 -0.380551 -0.295977 -0.062220 -0.069137 0.419369 -0.482591 -0.376066 -0.357943 -0.226546 -0.618553 0.401631 -0.241092 -0.729389 -0.307516 0.165145 0.157758 0.268806 0.191681 0.303283 0.166534 0.215255 0.221209 0.179287 0.184567 0.222242 0.245199 0.349776 -2.00000 -5.11628240e+00 -4.91693771e+00 -2.32371160e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.0043 -12.4976 -5.9063 18.9786 -301.6942 -202.6966 -169.5359 -13.8561 -7.3444 -5.2930 -77.0520 21.9456 55.1063 -13.8561 -7.3444 -5.2930 -518.3825 -229.1058 -136.9552 -9.5523 -114.5054 -151.5892 -68.5323 -63.8983 -93.9606 -24.9028 -15747.5076 -4143.7397 -799.7887 -323.8416 44.7332 232.6444 -392.0220 -223.5561 -353.9481 -3321.5661 -2477.1387 -774.3719 131.8743 150.3905 20.5394 0 -2195.3835642 4.578E-10 5.522E-5 -57.2862626,16.3160429,40.9702197,-10.3016547,-5.4603998,-3.9352417 C01 [X(C13H12Cl2O5S1)] -4.9059827 -3.8459398 -1.3932104 @ 0.000009499 -0.000124868 -0.000036120 0.000089617 -0.000021898 -0.000013481 0.000121249 0.000159688 -0.000042741 -0.000102289 -0.000019966 0.000052934 0.000033137 -0.000024847 0.000058825 0.000074914 0.000077038 0.000003868 -0.000010235 0.000012622 -0.000091973 0.000066744 0.000109722 -0.000091364 -0.000006116 -0.000108899 -0.000116221 -0.000068287 -0.000092429 0.000049215 0.000042685 0.000007376 -0.000022836 -0.000046178 -0.000007150 -0.000011353 -0.000015305 0.000021248 0.000039059 -0.000019339 0.000019790 0.000007121 0.000014776 0.000217406 0.000029100 0.000002126 -0.000008006 -0.000007336 -0.000058535 -0.000040575 -0.000029655 -0.000074180 0.000001335 -0.000015028 0.000020673 -0.000004023 -0.000002666 -0.000050967 -0.000039485 0.000008285 -0.000044877 -0.000113557 0.000201813 -0.000000223 -0.000000788 0.000002239 0.000006508 -0.000004898 0.000002782 0.000002726 -0.000008673 0.000005717 0.000013516 0.000000054 -0.000001380 0.000002028 0.000000738 0.000000437 0.000008633 -0.000000825 0.000003976 -0.000005361 0.000002167 0.000004735 -0.000001185 0.000003412 0.000003390 -0.000005695 0.000000854 0.000001212 0.000011922 0.000000591 0.000001839 -0.000004358 -0.000006533 -0.000002640 -0.000007622 -0.000006619 0.000008244 339.10709999999983 AuxInfo=1/0/N:19,14,12,13,10,16,20,11,9,15,17,21,18,1,2,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.2,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.3/rA:33ClClS3O1O1OOO1C3C2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000179677 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12Cl2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.10709999999983 -2 1 AuxInfo=1/0/N:19,14,12,13,10,16,20,11,9,15,17,21,18,1,2,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.2,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.3/rA:33ClClS3O1O1OOO1C3C2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30453.inp" -scrdir="/scratch/" chk=000179677-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 000179677 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 35 35 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000078 0.078060 0.028380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1946.8292222887 258 588 258 91 91 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 33 33 33 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 0 339.10709999999983 AuxInfo=1/0/N:19,14,12,13,10,16,20,11,9,15,17,21,18,1,2,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.2,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.3/rA:33ClClS3O1O1OOO1C3C2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.426097 0.000000 5.407051 7.586328 0.000000 6.611131 8.812124 1.702696 0.000000 6.325638 8.538801 1.704319 2.781410 0.000000 5.428404 3.117085 7.292046 8.456423 8.146939 0.000000 7.726191 4.641269 9.978714 11.099629 10.782192 2.709243 0.000000 8.174792 5.384858 10.291834 11.629661 10.750614 3.615123 2.315609 0.000000 6.029115 7.321582 1.975906 2.766448 2.808849 6.237924 8.797363 9.153378 0.000000 2.977556 4.251983 3.363169 4.670594 4.434758 4.238416 6.938815 7.406017 3.240702 0.000000 4.330337 4.801645 3.564988 4.761295 4.536197 3.756341 6.421290 6.888766 2.602108 1.431424 0.000000 7.526782 8.757943 2.860790 2.959130 3.239704 7.394405 9.814760 10.145165 1.511449 4.746086 3.975228 0.000000 5.563681 6.272829 2.992490 3.956812 3.861653 4.907060 7.437337 7.849109 1.365066 2.590325 1.478542 2.543838 0.000000 8.293275 9.553927 3.557732 3.897635 3.125632 8.103877 10.452500 10.456335 2.555491 5.587623 4.822352 1.555869 3.465858 0.000000 2.030454 2.992424 4.603703 5.887352 5.612716 3.765734 6.335667 6.853364 4.586792 1.353150 2.430822 6.086916 3.815446 6.900831 0.000000 4.825487 4.223781 4.986320 6.136049 5.854239 2.430957 5.029859 5.566876 3.808806 2.444624 1.432211 4.994566 2.481814 5.753752 2.798290 0.000000 4.267793 2.882233 5.923495 7.134284 6.826078 1.438613 4.139888 4.803375 5.048878 2.801091 2.468615 6.333090 3.791106 7.091807 2.423422 1.414589 0.000000 2.920900 1.962779 5.766267 7.025791 6.727257 2.515979 4.974734 5.597218 5.369679 2.404405 2.844860 6.802325 4.320794 7.597395 1.393887 2.454795 1.421487 0.000000 9.787464 11.037178 4.811237 4.715745 4.307579 9.442783 11.683398 11.702457 3.920886 7.074433 6.265180 2.570026 4.843301 1.544932 8.400632 7.129151 8.504470 9.077353 0.000000 5.826524 3.266563 8.095280 9.421284 8.730632 1.461974 2.447781 2.459331 7.133883 5.028998 4.675290 8.301679 5.839637 8.803535 4.413798 3.427017 2.419660 3.144068 10.171356 0.000000 7.264961 4.390953 9.467094 10.737037 10.087939 2.453662 1.400993 1.262201 8.349187 6.466914 5.977477 9.401267 7.015805 9.872287 5.880727 4.622598 3.747821 4.567797 11.153185 1.509901 0.000000 8.058694 8.915729 3.815797 3.778948 4.337997 7.242954 9.504347 9.958853 2.167307 5.167866 4.175623 1.113267 2.717127 2.200732 6.453701 4.952481 6.335776 6.988516 2.826919 8.231350 9.203098 0.000000 7.781629 9.317039 2.735584 2.209519 3.241125 8.197108 10.672763 11.109776 2.109105 5.195576 4.650364 1.115273 3.327458 2.188949 6.538490 5.791253 7.065910 7.389194 2.795398 9.166094 10.311547 1.810667 0.000000 6.471624 6.712561 3.969306 4.736371 4.686514 4.834486 7.144888 7.571878 2.089236 3.507641 2.166199 2.691914 1.109994 3.514166 4.593898 2.573491 3.984079 4.822621 4.715221 5.789359 6.785206 2.442244 3.631267 0.000000 7.923891 9.514507 3.073135 3.591610 2.202427 8.382476 10.834551 10.743264 2.704838 5.452315 4.943159 2.146461 3.760815 1.109113 6.744968 6.019099 7.262122 7.583697 2.210324 9.001448 10.170226 3.080783 2.490396 4.090112 0.000000 8.269740 9.206586 4.111369 4.756639 3.643791 7.537989 9.766940 9.618464 2.823039 5.506952 4.587262 2.190535 3.321863 1.110637 6.744350 5.305928 6.641286 7.279181 2.190583 8.127098 9.121439 2.542047 3.105848 3.172582 1.789817 0.000000 5.924014 5.038779 5.563523 6.603478 6.326106 2.599210 4.834374 5.342182 4.066190 3.462488 2.219035 4.987577 2.710756 5.664780 3.898321 1.100630 2.161240 3.438476 6.917744 3.563543 4.480943 4.740984 5.889613 2.325469 6.105835 5.093860 0.000000 9.993453 11.496575 4.748336 4.303001 4.308191 10.095566 12.424554 12.554030 4.203091 7.394741 6.726535 2.822655 5.311627 2.187475 8.743917 7.720767 9.075117 9.536046 1.107388 10.896589 11.939074 3.192442 2.589870 5.323586 2.543376 3.107226 7.606733 0.000000 10.259161 11.230166 5.466604 5.286828 5.206865 9.393581 11.493552 11.609589 4.263127 7.422065 6.455316 2.832393 4.993717 2.208464 8.731057 7.165359 8.573675 9.283158 1.110808 10.183209 11.056047 2.634681 3.151991 4.636962 3.136589 2.573339 6.808017 1.790176 0.000000 10.421345 11.675782 5.528394 5.574563 4.718841 10.055489 12.238502 12.065228 4.754749 7.773122 6.981010 3.542875 5.620760 2.209662 9.070017 7.796682 9.149729 9.731223 1.109105 10.661441 11.616072 3.843891 3.818672 5.481682 2.589432 2.541879 7.559005 1.792368 1.795462 0.000000 5.938957 3.906567 7.744182 9.160168 8.181580 2.133826 3.321088 2.627563 6.767668 4.911362 4.477554 7.887937 5.527369 8.212207 4.474742 3.332699 2.653446 3.419617 9.578724 1.108750 2.129198 7.881039 8.808043 5.471128 8.371700 7.463916 3.408579 10.355197 9.640667 9.978392 0.000000 5.300400 2.502307 8.321135 9.692202 8.976826 2.116551 2.955715 2.952989 7.600996 5.104499 5.062024 8.877771 6.370039 9.406445 4.231511 3.991546 2.751328 2.945790 10.835325 1.115044 2.141511 8.907330 9.676397 6.487037 9.496452 8.791179 4.372177 11.506528 10.928882 11.330623 1.799628 0.000000 8.692114 5.546493 10.910706 12.025659 11.674320 3.677233 0.997003 2.338422 9.668709 7.913486 7.349115 10.626533 8.304908 11.217249 7.323735 5.939377 5.112433 5.961716 12.401602 3.283153 1.940807 10.268400 11.511822 7.940606 11.636326 10.486446 5.647989 13.179374 12.165398 12.924704 4.033290 3.762940 0.000000 C13H12Cl2O5S(2-) 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 0 339.10709999999983 AuxInfo=1/0/N:19,14,12,13,10,16,20,11,9,15,17,21,18,1,2,7,8,4,5,6,3/E:(18,19)/CRV:4.3,5.2,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,21.3/rA:33ClClS3O1O1OOO1C3C2C3CC3CC3C3C3C3CCC3HHHHHHHHHHHH/rB:;;s3;s3;;;;s3;;s10;s9;s9s11;s12;s1s10;s11;s6s16;s2s15s17;s14;s6;s7s8s20;s12;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3272797 0.1014223 0.0813814 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= 13203 NPrTT= 65454 LenC2= 10151 LenP2D= 30495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.34D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2194.54216678091 -2190.12882909041 4.413337690493 -2193.06368798067 -2.934858890259 -2185.18865130146 7.875036679209 -2195.24334194815 -10.054690646684 -2195.22256435397 0.020777594183 -2195.19830243650 0.024261917462 -2195.19822102964 0.000081406864 -2194.81208167169 0.386139357945 -2194.68733293972 0.124748731976 -2192.30992812905 2.377404810666 -2195.14304339399 -2.833115264935 -2193.97040791457 1.172635479412 -2195.35607762035 -1.385669705777 -2195.37329575811 -0.017218137762 -2195.37842655675 -0.005130798637 -2195.38073532695 -0.002308770200 -2195.38115180352 -0.000416476566 -2195.38245803234 -0.001306228825 -2194.19217538244 1.190282649900 -2194.14245023300 0.049725149439 -2195.37229398511 -1.229843752108 -2194.22082825245 1.151465732662 -2195.38280298963 -1.161974737182 -2194.22126898777 1.161534001864 -2195.23395917337 -1.012690185599 -2195.38208614989 -0.148126976522 -2195.37128884029 0.010797309595 -2195.35301541745 0.018273422848 -2195.37604154358 -0.023026126136 -2195.38247723838 -0.006435694795 -2195.38357514433 -0.001097905959 -2195.38345126527 0.000123879061 -2195.38358438861 -0.000133123335 -2195.38358342539 0.000000963217 -2195.38358464922 -0.000001223826 -2195.38358472602 -0.000000076800 -2195.38358476194 -0.000000035920 -2195.38358477152 -0.000000009586 -2195.38358477543 -0.000000003908 -2195.38358477656 -0.000000001125 -2195.38358477656 -0.000000000007 -2195.38358477662 -0.000000000055 -2195.38358478 43 2.187681626361e+03 -9.122703161529e+03 2.792808728102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221824 IEndB= 221824 NGot= 402653184 MDV= 402514823 LenX= 402514823 LenY= 402447818 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652592 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= 650000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.79D+06 2.41D+03. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 3.30D+05 6.93D+01. 99 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.25D+03 5.52D+00. 99 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.17D+00 1.82D-01. 88 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.17D-04 1.56D-03. 25 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.36D-08 1.94D-05. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 7.30D-12 3.88D-07. 1 vectors produced by pass 7 Test12= 1.52D-14 1.00D-09 XBig12= 3.03D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.55D-13 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 778.804 114.893 284.416 -19.853 0.263 137.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3996.500S Sat Oct 7 12:59:59 2017 -100.47393 -100.42122 -87.92949 -18.66460 -18.61890 -18.59923 -18.45141 -18.44926 -9.88699 -9.79484 -9.75860 -9.74494 -9.72263 -9.70385 -9.70188 -9.69658 -9.68708 -9.68149 -9.67818 -9.67555 -9.65570 -8.95226 -8.89966 -7.52252 -6.77648 -6.76576 -6.76481 -6.72332 -6.71336 -6.71271 -5.54301 -5.54208 -5.53551 -0.86982 -0.78486 -0.77184 -0.61967 -0.57743 -0.53559 -0.52832 -0.52319 -0.51079 -0.48713 -0.47175 -0.44340 -0.43300 -0.40254 -0.39494 -0.34422 -0.32223 -0.31660 -0.31027 -0.28302 -0.27511 -0.26669 -0.25666 -0.22779 -0.21504 -0.20442 -0.20075 -0.18930 -0.18853 -0.17239 -0.16834 -0.15154 -0.14631 -0.14061 -0.13281 -0.12789 -0.11311 -0.10649 -0.09525 -0.09326 -0.08680 -0.08249 -0.08055 -0.07088 -0.06870 -0.05530 -0.05267 -0.04541 -0.03719 -0.01853 -0.00204 0.01260 0.02900 0.05826 0.06824 0.07203 0.07510 0.09360 0.09455 0.15225 0.15834 0.17520 0.18937 0.20785 0.22815 0.23790 0.24277 0.26090 0.27570 0.27818 0.28493 0.30609 0.30764 0.31782 0.32840 0.33731 0.34005 0.34238 0.35257 0.35366 0.36027 0.36935 0.37471 0.39422 0.40051 0.40629 0.41409 0.42870 0.43961 0.44471 0.45228 0.45700 0.46984 0.47076 0.47552 0.47991 0.49001 0.49490 0.50188 0.51347 0.51881 0.52310 0.53497 0.54111 0.55395 0.56348 0.56895 0.57421 0.58489 0.59689 0.59891 0.61075 0.61494 0.62070 0.62399 0.63431 0.64405 0.64628 0.65872 0.66462 0.68574 0.69438 0.70245 0.70609 0.71072 0.73314 0.73578 0.74235 0.74921 0.76167 0.77718 0.79260 0.79908 0.80564 0.81127 0.82494 0.83428 0.84360 0.87516 0.88127 0.88782 0.89373 0.90629 0.91783 0.92765 0.93938 0.94746 0.95601 0.96329 0.96899 0.98005 0.99238 1.01013 1.01720 1.04322 1.04408 1.06220 1.07000 1.08381 1.08651 1.09829 1.12958 1.14519 1.16769 1.17932 1.18287 1.19857 1.21970 1.22697 1.22898 1.25172 1.25440 1.27548 1.27824 1.30389 1.33494 1.33952 1.35430 1.37675 1.38441 1.41745 1.43733 1.46278 1.48107 1.53295 1.58455 1.62453 1.66869 1.70226 1.80505 1.81612 1.93896 5.35679 5.37321 5.42733 6.10499 6.12653 6.14677 6.15493 6.19862 6.22072 7.68313 8.96419 9.08803 22.49749 22.54461 22.69370 22.73954 22.74509 22.76701 22.80905 22.85639 22.87861 22.89848 22.94233 23.01305 23.04274 41.58528 41.67244 41.67502 41.74022 41.74927 191.92113 217.84653 217.98570 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 Cl Cl S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.315057 -0.219295 0.745714 -0.730281 -0.732361 -0.292894 -0.380562 -0.295974 -0.062379 -0.069183 0.419683 -0.482517 -0.376035 -0.358037 -0.226713 -0.618532 0.401484 -0.241068 -0.729430 -0.307421 0.165182 0.157754 0.268797 0.191704 0.303293 0.166573 0.215281 0.221228 0.179302 0.184576 0.222234 0.245158 0.349774 -2.00000 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 Cl Cl S O O O O O C C C C C C C C C C C C C -0.315057 -0.219295 0.745714 -0.730281 -0.732361 -0.292894 -0.030788 -0.295974 -0.062379 -0.069183 0.419683 -0.055966 -0.184331 0.111830 -0.226713 -0.403251 0.401484 -0.241068 -0.144324 0.159971 0.165182 -2.00000 -4.87525501e+00 -4.10099317e+00 -4.65245659e-01 7.78804043e+02 1.14892598e+02 2.84416005e+02 -1.98525987e+01 2.63031424e-01 1.37940812e+02 -6.1853 -2.8265 -0.0019 -0.0016 -0.0011 4.3090 15.8314 20.5771 23.4324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4965 20.5722 23.4107 31.3391 38.6565 43.0756 58.2167 68.0112 89.7917 108.1921 120.0946 133.2303 149.2036 156.1205 173.4738 179.2482 206.0219 210.7797 222.1609 227.9003 237.9270 249.3685 280.7931 321.1894 336.2193 349.7985 385.9118 405.0238 413.2097 474.1655 485.2960 524.7908 533.4094 539.3652 554.5723 582.5645 622.4747 638.1557 660.2266 696.7207 711.6143 731.5611 752.1327 766.1512 818.5517 844.8008 856.7343 869.6247 889.5074 908.2374 917.5602 972.1068 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1.0407 1.0568 1.0992 1.0842 1.1005 1.0920 1.0996 1.0997 1.0900 1.0631 0.0012 0.0030 0.0022 0.0063 0.0044 0.0078 0.0213 0.0194 0.0136 0.0262 0.0292 0.1056 0.0523 0.1267 0.1693 0.1609 0.2056 0.1819 0.1327 0.0453 0.3251 0.0887 0.2480 0.4327 0.5224 0.3953 0.7094 0.5664 0.4745 0.4089 0.5542 0.9194 0.8227 0.8205 1.2707 0.7625 1.4359 0.5292 1.2993 1.0693 4.7734 5.7007 0.6543 0.6139 1.7613 0.7088 1.0195 0.7572 1.2910 0.8094 1.7675 1.1225 3.4594 2.2338 1.7009 1.3194 1.5426 1.1696 1.2888 0.9395 1.4354 2.6078 3.4096 1.2466 1.2214 2.7972 1.7023 1.5761 2.6726 1.5909 1.3344 8.7845 1.3189 1.3389 1.3218 1.3434 1.4319 9.5110 14.0681 10.8932 13.2778 5.1953 5.2920 5.2784 5.3824 5.6269 5.6189 5.8444 5.8010 5.9322 6.0166 6.0823 7.6193 1.6381 0.9309 2.1334 1.0306 2.2734 0.5483 5.4004 2.3142 3.0378 4.5923 1.9377 2.9811 3.7909 2.7459 15.2214 10.4802 23.6140 33.2153 27.8537 0.7074 14.0250 6.5789 18.0425 0.5360 69.9018 2.7237 17.2908 7.6180 14.9429 9.7869 18.8075 47.0417 19.1089 10.2290 15.8282 14.4737 62.0245 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