Gaussian 09 GINC-KIMIK2070 CBGUSER 000052846 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 385.4571999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19595.inp" -scrdir="/scratch/" chk=000052846.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052846 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 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 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 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 1 2 3 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 19 16 17 18 19 20 12 15 9 10 10 11 11 12 21 13 14 22 23 24 25 26 27 28 29 30 31 16 17 19 18 20 20 1.7466 1.7466 1.7447 1.7448 1.7443 1.8148 1.7897 1.4304 1.4372 1.4372 1.4283 1.5095 1.5135 1.0983 1.5234 1.5234 1.0958 1.0932 1.0953 1.0946 1.0961 1.0949 1.095 1.096 1.095 1.0951 1.4057 1.4058 1.3949 1.3949 1.395 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 10 7 7 7 11 11 12 7 7 7 8 8 13 8 8 8 9 9 22 6 6 6 9 9 24 10 10 10 26 26 27 10 10 10 29 29 30 6 6 16 1 1 15 2 2 15 3 3 17 4 4 16 5 5 18 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 10 11 11 12 21 12 21 21 8 13 14 13 14 14 9 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 15 19 19 15 18 18 17 20 20 16 20 20 18 19 19 101.461 104.6425 104.6424 103.0159 110.5842 107.7476 113.959 109.7129 111.3562 109.6478 109.3288 108.5738 108.647 109.3024 111.3257 103.1052 108.0382 110.4786 112.4655 113.3063 109.1976 110.6578 107.9547 109.2267 110.2938 110.2439 108.4 110.5376 111.2853 111.3 107.1706 107.1285 109.2453 110.5352 111.302 111.2938 107.186 107.107 109.2426 120.7716 120.7463 118.482 119.8312 119.4133 120.7555 119.8386 119.3989 120.7625 120.1469 119.8546 119.9985 120.1164 119.8736 120.01 119.9959 120.0126 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 10 10 10 9 9 9 11 11 11 10 10 10 7 7 7 12 12 12 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 13 13 13 6 6 17 17 6 6 16 16 1 1 15 15 2 2 15 15 3 3 17 17 4 4 16 16 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 9 24 25 16 17 11 12 21 8 13 14 7 13 14 9 22 23 8 22 23 8 22 23 8 22 23 6 24 25 6 24 25 6 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 19 1 19 2 18 2 18 4 20 4 20 3 20 3 20 5 19 5 19 5 18 5 18 -179.9988 -59.214 58.4588 89.9995 -89.9208 31.0099 153.1527 -84.9337 -12.4225 106.5907 -131.7792 -12.6628 -132.0955 106.2453 31.1934 -88.0446 152.5641 -39.2334 76.89 -158.6672 -159.0748 -42.9514 81.4914 75.2964 -168.5802 -44.1374 64.8799 -54.5047 -174.1793 -179.6428 60.9727 -58.7019 -54.8868 -174.2714 66.054 -60.3218 58.6439 -179.2443 59.3101 178.2757 -59.6124 179.7245 -61.3099 60.802 59.2463 178.2405 -59.6438 -60.3266 58.6676 -179.2167 179.6458 -61.3599 60.7558 0.1316 -179.9159 -179.9464 0.0062 -0.1364 179.9204 179.9415 -0.0017 -0.0559 179.9433 179.9913 -0.0095 0.0834 -179.943 -179.9731 0.0004 -0.0486 179.97 179.9777 -0.0036 0.026 -179.9927 -179.9732 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 13861 NPrTT= 65427 LenC2= 10578 LenP2D= 30959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.96D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00363 0.00456 0.00488 0.00777 0.01047 0.01150 0.01812 0.01985 0.02108 0.02118 0.02151 0.02156 0.02157 0.02300 0.03613 0.04159 0.04549 0.04772 0.05178 0.05245 0.05457 0.05695 0.05723 0.05754 0.05766 0.05938 0.08051 0.08613 0.09470 0.10720 0.11044 0.11381 0.13725 0.14660 0.15005 0.15854 0.15916 0.15964 0.16002 0.16010 0.16023 0.19191 0.19826 0.20644 0.22121 0.24101 0.24572 0.24881 0.24999 0.25001 0.25062 0.25290 0.25592 0.26542 0.26949 0.28067 0.29044 0.30035 0.30333 0.30602 0.30890 0.30986 0.31059 0.31423 0.33879 0.34093 0.34124 0.34184 0.34193 0.34235 0.34243 0.34254 0.34320 0.34440 0.34603 0.35129 0.36251 0.37550 0.39697 0.40781 0.42136 0.42868 0.46411 0.46530 0.47370 0.49273 RFO step: Lambda=-1.65526725D-08. 1 2 0.00067052 0.00000020 0.00000011 0.00000003 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 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 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 3.40431 3.41627 3.39951 3.39857 3.39456 3.62048 3.46478 2.80282 2.82024 2.82803 2.78356 2.92038 2.87465 2.09426 2.89085 2.89131 2.09759 2.08141 2.08130 2.08104 2.08366 2.08506 2.08581 2.08402 2.08511 2.08582 2.68706 2.68526 2.67507 2.67118 2.67338 2.67246 1.74596 1.88060 1.87492 1.77949 1.88453 1.92069 2.00451 1.93181 1.93530 1.83881 1.93691 1.87473 1.87332 1.93356 2.00026 1.79707 1.94106 1.87074 1.93845 1.98801 1.92399 1.91883 1.86574 1.87359 1.93841 1.93487 1.93001 1.92427 1.92394 1.91887 1.90048 1.89477 1.90102 1.92419 1.92277 1.92096 1.90029 1.89476 1.90037 2.10003 2.13002 2.05132 2.09104 2.07351 2.11862 2.08820 2.06961 2.12522 2.10518 2.09067 2.08729 2.10186 2.08927 2.09201 2.09480 2.09668 2.09170 2.43123 -1.74623 0.32503 2.00734 -1.20044 0.54433 2.66236 -1.50629 -0.22044 1.80171 -2.28258 -0.21672 -2.28205 1.80544 0.54703 -1.53013 2.64889 -0.66334 1.41564 -2.68271 -2.69611 -0.61713 1.56770 1.37928 -2.82493 -0.64010 1.11836 -0.94296 -3.09599 3.09011 1.02879 -1.12424 -0.98707 -3.04839 1.08176 -0.91987 1.17889 -3.00832 1.08081 -3.10362 -1.00764 -3.04705 -0.94829 1.14769 1.08038 -3.10508 -1.00932 -0.91935 1.17837 -3.00905 -3.04208 -0.94436 1.15141 -0.06092 3.08625 -3.13924 0.00793 0.02485 -3.09773 3.10202 -0.02056 0.00288 -3.12899 3.13896 0.00708 0.02606 -3.10477 -3.13435 0.01801 0.00606 -3.13320 3.13698 -0.00229 0.00200 3.14126 3.13394 -0.00998 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00053 0.00055 0.00056 -0.00077 -0.00066 0.00005 0.00004 0.00006 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00009 0.00002 0.00008 0.00008 0.00002 0.00008 0.00007 0.00001 0.00007 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 0.00003 0.00003 -0.00006 -0.00006 0.00006 -0.00002 0.00016 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00009 -0.00013 -0.00001 -0.00005 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00008 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 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-0.00072 -0.00066 0.00054 0.00052 0.00055 -0.00079 -0.00078 -0.00074 0.00075 0.00074 0.00073 -0.00043 -0.00042 -0.00042 -0.00007 -0.00010 -0.00009 -0.00002 -0.00004 -0.00003 -0.00008 -0.00011 -0.00010 0.00013 0.00007 0.00017 0.00006 0.00000 0.00011 0.00012 0.00006 0.00016 -0.00021 -0.00020 -0.00020 -0.00020 -0.00019 -0.00019 -0.00023 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00019 -0.00019 -0.00019 -0.00019 -0.00018 -0.00019 0.00001 0.00001 -0.00004 -0.00004 0.00009 0.00003 0.00014 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 -0.00009 -0.00012 -0.00003 -0.00007 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00002 0.00004 3.40430 3.41629 3.39950 3.39858 3.39455 3.62036 3.46481 2.80284 2.82020 2.82812 2.78359 2.92035 2.87465 2.09425 2.89085 2.89127 2.09758 2.08142 2.08131 2.08104 2.08366 2.08506 2.08581 2.08401 2.08510 2.08583 2.68705 2.68526 2.67507 2.67118 2.67339 2.67245 1.74597 1.88052 1.87496 1.77945 1.88449 1.92070 2.00452 1.93182 1.93533 1.83881 1.93692 1.87472 1.87333 1.93352 2.00028 1.79710 1.94103 1.87075 1.93844 1.98801 1.92401 1.91886 1.86581 1.87360 1.93834 1.93488 1.92996 1.92429 1.92393 1.91889 1.90048 1.89474 1.90101 1.92417 1.92278 1.92097 1.90029 1.89476 1.90036 2.10003 2.13003 2.05132 2.09102 2.07353 2.11862 2.08823 2.06958 2.12523 2.10519 2.09067 2.08728 2.10186 2.08926 2.09202 2.09481 2.09667 2.09170 2.43142 -1.74605 0.32518 2.00663 -1.20110 0.54487 2.66287 -1.50575 -0.22123 1.80093 -2.28332 -0.21597 -2.28131 1.80617 0.54660 -1.53055 2.64847 -0.66341 1.41554 -2.68281 -2.69613 -0.61718 1.56766 1.37920 -2.82504 -0.64020 1.11849 -0.94290 -3.09582 3.09018 1.02879 -1.12413 -0.98696 -3.04834 1.08192 -0.92008 1.17869 -3.00852 1.08061 -3.10381 -1.00783 -3.04728 -0.94850 1.14747 1.08017 -3.10529 -1.00953 -0.91954 1.17818 -3.00924 -3.04226 -0.94454 1.15122 -0.06090 3.08626 -3.13928 0.00788 0.02494 -3.09770 3.10216 -0.02048 0.00287 -3.12901 3.13895 0.00707 0.02597 -3.10489 -3.13438 0.01795 0.00605 -3.13323 3.13700 -0.00228 0.00201 3.14129 3.13396 -0.00994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.002951 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632501e-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 1 2 3 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 19 16 17 18 19 20 12 15 9 10 10 11 11 12 21 13 14 22 23 24 25 26 27 28 29 30 31 16 17 19 18 20 20 1.8015 1.8078 1.7989 1.7984 1.7963 1.9159 1.8335 1.4832 1.4924 1.4965 1.473 1.5454 1.5212 1.1082 1.5298 1.53 1.11 1.1014 1.1014 1.1012 1.1026 1.1034 1.1038 1.1028 1.1034 1.1038 1.4219 1.421 1.4156 1.4135 1.4147 1.4142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 10 7 7 7 11 11 12 7 7 7 8 8 13 8 8 8 9 9 22 6 6 6 9 9 24 10 10 10 26 26 27 10 10 10 29 29 30 6 6 16 1 1 15 2 2 15 3 3 17 4 4 16 5 5 18 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 10 11 11 12 21 12 21 21 8 13 14 13 14 14 9 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 15 19 19 15 18 18 17 20 20 16 20 20 18 19 19 100.0359 107.7506 107.425 101.9573 107.9753 110.0477 114.8502 110.6846 110.8843 105.3558 110.9769 107.4141 107.3336 110.7851 114.6062 102.9643 111.2146 107.1857 111.0651 113.9049 110.2365 109.9409 106.8992 107.3486 111.0625 110.8602 110.5816 110.2525 110.2336 109.943 108.8896 108.5626 108.9205 110.2481 110.1667 110.0629 108.8784 108.5615 108.8834 120.323 122.0413 117.5321 119.8079 118.8032 121.3881 119.6449 118.5801 121.7663 120.6179 119.7864 119.5928 120.4276 119.7065 119.8635 120.023 120.131 119.8458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 9 9 9 11 11 11 10 10 10 7 7 7 12 12 12 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 13 13 13 6 6 17 17 6 6 16 16 1 1 15 15 2 2 15 15 3 3 17 17 4 4 16 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 9 24 25 16 17 11 12 21 8 13 14 7 13 14 9 22 23 8 22 23 8 22 23 8 22 23 6 24 25 6 24 25 6 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 19 1 19 2 18 2 18 4 20 4 20 3 20 3 20 5 19 5 19 5 18 5 139.2992 -100.0514 18.6226 115.0122 -68.7801 31.1879 152.5417 -86.3042 -12.6301 103.2305 -130.782 -12.4174 -130.7518 103.444 31.3426 -87.6701 151.7704 -38.0064 81.1103 -153.7082 -154.4759 -35.3592 89.8223 79.0268 -161.8564 -36.6749 64.0772 -54.0278 -177.3872 177.0503 58.9453 -64.4141 -56.5551 -174.6601 61.9805 -52.7047 67.5454 -172.364 61.9258 -177.8242 -57.7335 -174.5829 -54.3329 65.7577 61.9014 -177.9082 -57.8297 -52.6749 67.5155 -172.406 -174.2981 -54.1077 65.9708 -3.4902 176.8292 -179.8653 0.4541 1.424 -177.4869 177.7326 -1.1783 0.1652 -179.2779 179.8489 0.4057 1.4929 -177.8901 -179.585 1.032 0.3473 -179.5193 179.7356 -0.1311 0.1146 179.9811 179.5618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 385.4571999999999 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.459155 0.000000 6.281073 3.128547 0.000000 3.128156 6.281016 5.433980 0.000000 5.430374 5.430084 3.135574 3.136404 0.000000 3.190238 3.189888 5.497689 5.497631 6.345365 0.000000 4.630211 5.887133 8.362947 7.535063 9.002477 3.131059 0.000000 6.662882 7.050295 9.596310 9.316594 10.520657 5.004825 2.349510 0.000000 4.882558 4.880487 7.446401 7.447603 8.444097 2.742625 1.430353 2.301391 0.000000 5.922294 7.088446 9.636710 8.818185 10.328584 4.531153 1.437247 1.437175 2.269567 0.000000 5.896647 5.886000 8.286392 8.293861 9.261398 4.138303 2.301523 1.428333 1.509485 2.267912 0.000000 3.830712 3.828644 6.078064 6.079252 6.936572 1.814765 2.420500 3.665374 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8.227400 2.434605 1.394924 2.789690 2.416013 0.000000 4.019146 4.019104 2.722736 2.722930 1.744290 4.601075 7.309947 8.894880 6.763505 8.658677 7.673217 5.269688 9.635872 9.168413 2.811416 2.416156 2.416116 1.395018 1.394873 0.000000 5.563182 4.668629 7.517384 8.100531 8.856672 2.907382 2.051790 2.670363 1.098280 2.702080 2.145499 2.169690 3.159351 4.115607 4.477041 5.475947 5.092586 6.435146 6.742567 7.153799 0.000000 5.624078 6.244079 8.316414 7.863743 8.979698 4.443175 2.718751 2.051902 2.177971 2.731532 1.095826 2.711852 4.140260 3.186361 5.364117 5.833576 6.106229 7.124656 6.892337 7.474713 3.070992 0.000000 6.655898 5.770649 8.193630 8.836566 9.463295 4.617823 3.268490 2.080320 2.186169 3.199467 1.093180 3.007695 4.146698 4.228306 5.694400 6.525079 6.140612 7.265972 7.593613 7.923024 2.436079 1.784294 0.000000 3.272798 4.523989 6.314534 5.492043 6.690100 2.391350 2.644440 3.900715 2.154133 3.747551 2.804426 1.095306 5.001876 4.253675 2.929408 3.291302 3.892207 4.880786 4.416414 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97502 1.00902 1.09852 0.91397 1.79606 1.79004 1.80177 0.22736 0.22786 0.22733 0.84429 0.76763 0.91165 0.76828 0.65708 0.92877 0.74384 1.22400 0.97495 1.00909 1.09729 0.91424 1.80182 1.78439 1.80176 0.22690 0.22838 0.22736 0.91767 0.69481 0.91121 0.87381 0.56168 0.93065 0.74384 1.22400 0.97492 1.00929 1.09670 0.91432 1.79579 1.79023 1.80193 0.22742 0.22786 0.22739 0.84052 0.76983 0.91315 0.76380 0.66113 0.93528 0.74384 1.22400 0.97492 1.00928 1.09686 0.91420 1.80171 1.78435 1.80188 0.22687 0.22841 0.22739 0.91672 0.69419 0.91251 0.86809 0.55700 0.93419 0.74384 1.22400 0.97494 1.00929 1.09762 0.91291 1.78360 1.80410 1.80015 0.22853 0.22656 0.22752 0.68397 0.94867 0.89051 0.54716 0.90292 0.90221 0.74103 1.22737 0.97752 1.00768 1.07636 0.85949 1.78805 1.81390 1.79495 0.21245 0.20812 0.21161 0.57034 0.90445 0.65462 0.23501 0.85256 0.48555 1.13235 0.85930 0.94415 0.92372 1.00717 1.15549 1.27718 0.20341 0.31565 0.43376 1.13234 0.85934 0.94545 0.90721 1.07479 1.21302 1.15247 0.29840 0.35062 0.31084 1.17434 0.81403 0.74771 0.51197 0.88082 0.82714 0.88754 0.01346 0.04797 0.10541 1.17456 0.81384 0.77272 0.37506 0.76945 0.87272 0.82459 -0.01336 0.02056 0.02854 1.17431 0.81409 0.74870 0.59401 0.73292 0.98042 0.92320 0.05714 0.23946 0.10233 1.17422 0.81408 0.71692 0.79981 0.87342 0.97028 0.85317 0.10700 0.31581 0.13720 1.17420 0.81425 0.73045 0.66812 0.91497 0.92804 0.89371 0.18810 0.22495 0.16300 1.17420 0.81423 0.73023 0.67162 0.93176 0.87824 0.92652 0.21816 0.14139 0.21829 1.17430 0.81394 0.73135 0.56927 0.88209 0.90020 0.83474 0.03893 0.07736 0.19664 1.17435 0.81384 0.73888 0.68429 0.87675 0.86275 0.85349 -0.10564 0.01962 0.20483 1.17435 0.81384 0.73893 0.68078 0.91357 0.82451 0.85510 -0.11986 0.02418 0.20339 1.17429 0.81389 0.73675 0.63045 0.88283 0.85357 0.87629 -0.02863 -0.06577 0.20781 1.17429 0.81389 0.73685 0.62992 0.91609 0.82087 0.87551 -0.04273 -0.05364 0.20818 1.17430 0.81389 0.73602 0.66588 0.81440 0.93456 0.85865 -0.02013 -0.08006 0.20821 0.51960 0.23946 0.51952 0.27692 0.51793 0.24224 0.51010 0.20493 0.51158 0.21348 0.51335 0.25890 0.51106 0.26413 0.51143 0.26369 0.51358 0.26209 0.51130 0.26557 0.51124 0.26229 -0.7684 -0.5772 -1.6339 1.8956 -162.1803 -158.1062 -158.3929 -0.9488 -0.7947 0.3560 -2.6205 1.4536 1.1669 -0.9488 -0.7947 0.3560 -260.4344 -10.8796 -21.5386 -100.7730 21.0858 22.6643 -87.5237 -3.1647 -9.0907 3.3304 -12038.8341 -2737.2922 -667.8235 -149.8732 -70.1977 26.6834 37.1561 142.1118 37.2470 -2440.9187 -2124.9664 -575.1098 -14.7529 39.2980 6.7005 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 0 385.4571999999999 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586060 0.000000 6.423317 3.195086 0.000000 3.194493 6.421910 5.557853 0.000000 5.549901 5.549409 3.207153 3.207171 0.000000 3.244586 3.288153 5.635978 5.609119 6.488845 0.000000 5.904199 4.984590 7.963818 8.576293 9.372777 3.153038 0.000000 7.916288 5.804867 8.751504 10.286925 10.619293 5.113016 2.376921 0.000000 5.749456 3.805562 6.739094 8.008293 8.385267 2.823574 1.483191 2.362067 0.000000 7.366689 6.031720 9.091046 10.034552 10.718991 4.626183 1.492406 1.496528 2.403501 0.000000 6.935486 4.783709 7.532413 9.070736 9.303649 4.269646 2.353271 1.472997 1.545398 2.393648 0.000000 4.407577 3.417962 5.926114 6.563552 7.134320 1.915878 2.430324 3.723961 1.521197 3.682461 2.584217 0.000000 8.229521 6.405593 9.584819 10.885642 11.429976 5.296092 2.490399 2.438020 3.342228 1.529770 3.537711 4.726743 0.000000 7.725815 7.313962 10.261181 10.574207 11.601517 5.448782 2.436178 2.491108 3.548609 1.530017 3.333069 4.500926 2.574933 0.000000 2.795337 2.797965 4.131574 4.129090 4.656718 1.833481 4.821242 6.455757 4.099344 6.246748 5.345879 2.873418 6.952622 7.105478 0.000000 1.801482 4.105243 4.622090 2.795888 4.106131 2.831259 5.854635 7.611020 5.288441 7.319250 6.476990 3.917700 8.110253 7.988691 1.421928 0.000000 4.100821 1.807814 2.797224 4.614986 4.101508 2.853988 5.466348 6.723817 4.451701 6.762429 5.553844 3.449427 7.359589 7.812575 1.420978 2.430848 0.000000 4.624416 2.776902 1.798944 4.103206 2.787677 4.175867 6.854373 8.013557 5.790225 8.138088 6.773081 4.725267 8.753090 9.167513 2.476309 2.823151 1.413527 0.000000 2.776071 4.623634 4.104312 1.798444 2.788764 4.159423 7.172819 8.781395 6.463918 8.613092 7.559747 5.084208 9.398967 9.323693 2.474369 1.415588 2.816544 2.447991 0.000000 4.098094 4.098672 2.786762 2.784808 1.796326 4.692660 7.602551 8.957079 6.674341 8.972374 7.686232 5.415228 9.683077 9.850444 2.860399 2.448987 2.444267 1.414689 1.414207 0.000000 6.141757 3.185031 6.305628 8.204785 8.269061 2.977154 2.134240 2.776613 1.108233 2.878695 2.196893 2.178110 3.331394 4.263355 4.117504 5.451454 4.205545 5.546060 6.549819 6.588638 0.000000 6.778169 5.389406 7.889223 8.923868 9.364907 4.534169 2.789942 2.141291 2.203059 2.895658 1.109998 2.705806 4.276204 3.352324 5.523039 6.478841 5.869163 7.017150 7.545672 7.780077 3.105636 0.000000 7.521338 4.572234 7.176121 9.352917 9.214187 4.824337 3.320353 2.083658 2.231796 3.292519 1.101437 3.135740 4.181286 4.323613 5.627381 6.824865 5.559584 6.668803 7.768516 7.697713 2.468555 1.814122 0.000000 4.235959 4.441582 6.684663 6.578020 7.521782 2.471920 2.642471 3.939900 2.175158 3.815058 2.850016 1.101377 5.076988 4.258311 3.400741 4.121001 4.200896 5.366855 5.310511 5.838998 3.097314 2.544760 3.572938 0.000000 4.652571 2.859197 5.081243 6.287870 6.448454 2.478215 3.401729 4.234717 2.172510 4.506093 2.889097 1.101236 5.508935 5.400423 2.709344 3.790609 2.898767 4.033016 4.725166 4.822052 2.541392 2.999301 3.068571 1.810664 0.000000 8.126917 5.653452 8.846244 10.590452 10.879411 5.010885 2.691949 2.697576 3.149855 2.173418 3.539755 4.560588 1.102624 3.516434 6.541968 7.794801 6.778741 8.145743 9.015318 9.169290 2.779529 4.471018 3.975851 5.136509 5.214902 0.000000 8.155247 6.894001 10.059690 10.955996 11.724982 5.396086 2.809397 3.409537 3.950188 2.173735 4.399368 5.158587 1.103366 2.796780 7.151438 8.216135 7.699909 9.109994 9.553806 9.951547 3.969223 5.038726 5.145163 5.441833 6.054340 1.794696 0.000000 9.280370 7.245166 10.414308 11.918790 12.381380 6.349466 3.441012 2.658418 4.172449 2.170331 4.012664 5.619384 1.103762 2.880076 7.966734 9.144631 8.305124 9.679416 10.415809 10.654452 4.160919 4.715887 4.526798 5.925393 6.331746 1.791349 1.795967 0.000000 7.406123 7.328275 10.098518 10.179267 11.274655 5.407293 2.696690 2.690653 3.549825 2.173722 3.142418 4.237694 3.516320 1.102814 6.926128 7.710724 7.669563 8.962017 9.003584 9.564211 4.462722 2.800610 4.157018 3.771705 5.072988 4.334427 3.829281 3.837787 0.000000 8.828658 8.156358 11.145918 11.662330 12.614786 6.499660 3.406481 2.807623 4.408734 2.173120 3.939465 5.486162 2.794149 1.103392 8.146695 9.067589 8.783588 10.137525 10.391114 10.873484 5.021523 3.987573 4.792617 5.274672 6.319024 3.826062 3.063851 2.660380 1.794745 0.000000 7.459713 7.641152 10.578922 10.461034 11.728732 5.396684 2.660455 3.443915 4.026263 2.172083 4.165201 4.805450 2.883618 1.103771 7.143452 7.922579 7.994360 9.363936 9.305802 9.952738 4.707410 4.183459 5.205438 4.516481 5.815215 3.842370 2.667128 3.340382 1.791498 1.795580 0.000000 0.3638843 0.0974277 0.0806450 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= 244 245 245 245 245 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13861 NPrTT= 65427 LenC2= 10446 LenP2D= 30458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.55D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 243 243 243 243 243 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3311.02986589728 -3311.10166059151 -0.071794694237 -3311.25150285122 -0.149842259711 -3311.27260946944 -0.021106618217 -3311.31422030120 -0.041610831759 -3311.31527707745 -0.001056776251 -3311.31562898941 -0.000351911963 -3311.31565305555 -0.000024066137 -3311.31565500976 -0.000001954206 -3311.31596094605 -0.000305936292 -3311.31596760952 -0.000006663470 -3311.31596743769 0.000000171834 -3311.31596766248 -0.000000224798 -3311.31596766451 -0.000000002025 -3311.31596766470 -0.000000000194 -3311.31596766482 -0.000000000117 -3311.31596766478 0.000000000036 -3311.31596766 17 3.302461864463e+03 -1.277116872440e+04 3.692654159936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240552 IEndB= 240552 NGot= 402653184 MDV= 402502443 LenX= 402502443 LenY= 402429102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02320648e-01 -2.27093115e-01 -6.42818258e-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 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015203779 0.020104320 0.003205929 -0.008180748 -0.024622858 0.003312890 0.016695998 -0.020781075 -0.004218915 0.009448275 0.024644527 -0.004351755 0.023942230 0.003721283 -0.007830758 -0.005603877 -0.001039569 0.041475207 0.012479687 0.017972704 0.006899894 -0.016811890 -0.018013358 -0.006173746 0.024672948 -0.016220803 0.002727969 -0.044604147 0.033869729 0.024857352 0.010700316 -0.010056924 -0.024105102 -0.003199537 0.002139841 -0.023168488 -0.003254501 -0.007354777 0.004711402 0.002866202 0.007659013 -0.004335053 -0.000844820 -0.001469050 -0.006022201 0.000882468 -0.009836225 0.000710529 -0.001461637 0.011075865 0.000255379 -0.001905408 0.002272735 0.001190050 -0.000784197 -0.002884547 0.001092668 -0.004867944 -0.000757225 0.001444012 0.002221295 -0.010761118 0.002167504 0.009905401 0.004699951 -0.006477752 -0.002759501 -0.005399916 -0.001782581 -0.002362104 0.004694896 -0.004240104 0.001280000 -0.006040652 -0.003025450 0.002634751 -0.005765062 0.000744756 0.000582645 0.005412512 0.002108969 -0.005220309 0.001234217 -0.002294098 0.004436865 0.000555556 -0.004647303 -0.005572167 -0.001757881 0.000704044 -0.000112515 0.002703892 0.005064752 0.044604147 0.012025249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3311.34160606571 -3311.34162828649 -0.000022220780 -3311.34162826377 0.000000022716 -3311.34162848739 -0.000000223617 -3311.34162851953 -0.000000032144 -3311.34162852593 -0.000000006395 -3311.34162852624 -0.000000000315 -3311.34162852630 -0.000000000055 -3311.34162852628 0.000000000015 -3311.34162853 9 3.300901406323e+03 -1.267321486321e+04 3.644734967704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240552 IEndB= 240552 NGot= 402653184 MDV= 402502443 LenX= 402502443 LenY= 402429102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.739937 -100.739633 -100.738945 -100.737092 -100.732124 -88.110274 -18.776220 -18.775078 -10.018090 -10.016462 -10.015595 -10.015361 -10.013561 -10.009671 -9.990384 -9.974430 -9.961949 -9.951215 -9.891682 -9.890537 -9.218848 -9.218452 -9.217779 -9.215922 -9.211003 -7.710706 -7.045159 -7.045067 -7.044377 -7.042528 -7.037513 -7.030921 -7.030347 -7.029872 -7.029652 -7.029314 -7.028689 -7.027814 -7.026804 -7.023036 -7.021836 -5.734698 -5.729519 -5.718719 -0.988604 -0.902583 -0.887795 -0.845296 -0.835417 -0.803347 -0.795544 -0.773446 -0.761414 -0.731338 -0.695677 -0.686569 -0.658424 -0.635092 -0.616833 -0.578147 -0.571741 -0.551255 -0.520033 -0.507060 -0.483122 -0.476024 -0.445068 -0.440285 -0.429359 -0.426404 -0.422297 -0.418606 -0.409890 -0.394195 -0.391477 -0.386095 -0.383158 -0.364519 -0.361876 -0.354337 -0.346907 -0.342931 -0.338186 -0.324092 -0.323052 -0.316894 -0.316056 -0.311387 -0.310001 -0.302480 -0.301347 -0.288147 -0.286052 -0.282014 -0.274837 -0.251357 -0.243521 -0.226048 -0.219131 -0.211708 -0.108759 -0.096308 -0.088408 -0.051835 -0.040475 -0.016589 -0.013370 0.014107 0.022437 0.042239 0.048858 0.060508 0.085681 0.094774 0.104995 0.105254 0.117878 0.122227 0.126081 0.133318 0.147852 0.152570 0.170379 0.172756 0.183352 0.186018 0.186814 0.192862 0.198417 0.208554 0.211433 0.215824 0.224759 0.243302 0.247688 0.262046 0.276208 0.287482 0.299696 0.304779 0.309944 0.314585 0.319247 0.323927 0.325570 0.331773 0.335156 0.338845 0.340573 0.345410 0.356357 0.361496 0.368738 0.374483 0.382143 0.392989 0.396083 0.407509 0.418020 0.423970 0.430150 0.458337 0.458865 0.470504 0.477560 0.485779 0.489316 0.510008 0.531547 0.547230 0.562536 0.581303 0.587933 0.600462 0.607297 0.628200 0.642199 0.645789 0.656858 0.657929 0.665983 0.681079 0.691823 0.708271 0.713383 0.732902 0.766716 0.775673 0.780745 0.797081 0.818116 0.831295 0.840664 0.860047 0.872037 0.889079 0.890847 0.901617 0.917441 0.943008 0.956085 0.976503 0.984696 0.992815 1.003963 1.018141 1.044638 1.066046 1.082524 1.090429 1.098846 1.102358 1.110926 1.118939 1.126582 1.134860 1.155870 1.196381 1.208574 1.218592 1.223416 1.283426 1.298074 1.345578 1.682042 1.808055 5.124140 5.157775 5.251934 5.806966 5.813110 5.835441 5.840471 5.844925 5.855928 5.866250 5.872670 5.879247 5.882482 5.892349 5.899213 5.900032 5.941965 5.996312 7.441651 8.620512 8.782678 8.857713 8.918361 8.947330 22.189519 22.413765 22.487808 22.499726 22.505543 22.568110 22.598232 22.617878 22.620554 22.626826 22.640215 22.751258 41.515638 41.569480 191.702359 217.492344 217.685690 217.768771 217.839892 217.861614 137.016797 137.016822 137.016816 137.016820 137.016794 121.096130 29.116992 29.117400 15.955556 15.955362 15.955372 15.955627 15.955648 15.962533 15.955557 15.958696 15.957911 15.956135 15.955143 15.955238 21.398307 21.398386 21.398371 21.398371 21.398327 18.393582 20.478542 20.478267 20.478276 20.478272 20.478314 20.497603 20.498051 20.498461 20.498059 20.498801 20.498728 20.498033 20.498763 20.497770 20.498772 17.452884 17.461106 17.474749 2.236211 2.754823 1.862371 2.378524 2.379468 2.907773 2.960170 2.634282 1.731881 1.996248 1.897818 2.515780 1.990760 1.367786 1.825253 2.091193 1.995889 1.635619 1.766316 1.369552 1.945407 1.369332 1.544411 2.165390 2.175805 1.167639 1.903906 1.270863 1.364704 1.468614 2.153747 1.706820 1.182792 1.565632 1.392328 1.565721 1.106280 1.447086 1.578321 1.321143 1.865745 2.261175 2.240444 2.290009 2.085584 2.260243 2.196624 2.550373 2.230440 2.438303 2.647065 2.000377 2.054257 2.255212 2.186937 2.152112 2.740215 1.756298 1.833300 2.778128 2.766405 2.156640 3.128260 2.979323 2.565568 1.969493 2.038928 2.237571 1.581288 1.437104 1.543943 1.323025 1.686642 1.151532 1.251498 1.690646 1.338251 1.366621 1.071953 1.294397 1.258144 1.258025 1.120255 1.223914 1.379874 1.786194 1.298618 1.779782 1.600990 1.446938 1.594360 1.439177 2.005024 1.881070 1.464713 1.603360 1.540308 1.738154 2.135736 1.356767 2.040939 2.040928 2.590956 1.763644 1.938112 2.057403 1.996073 1.911131 1.961949 1.937327 2.353587 1.939529 2.154791 2.063418 2.232975 2.169312 2.124909 2.129559 2.511921 2.437656 2.281329 3.694805 2.458764 2.293467 1.964254 2.444248 2.799666 2.583977 3.022673 2.484611 2.529011 3.046513 2.986588 3.082355 3.075580 3.014323 2.824891 2.979175 2.976222 3.174546 2.900224 2.859568 2.704117 2.727790 2.829935 2.838878 3.077628 2.858906 2.832556 2.846510 3.005930 3.033338 2.957263 2.939086 2.936701 3.002005 3.239246 3.071886 2.943494 2.960773 3.035516 2.946177 2.817345 2.853819 2.838619 3.248018 2.800773 2.680085 3.008528 3.254232 3.399338 2.885121 3.108834 3.666971 3.064323 4.007641 2.807408 4.368714 2.802083 3.114929 5.047016 5.424247 13.876961 13.868514 13.886388 16.521064 16.518496 16.520971 16.524572 16.573236 16.514609 16.544989 16.523501 16.518634 16.570006 16.547153 16.589955 16.562833 16.531093 16.480743 29.788629 34.749271 34.858630 34.897883 34.940542 34.928510 57.406218 57.408773 57.415166 57.410490 57.407872 57.393617 57.381603 57.383164 57.394648 57.386650 57.398649 57.384945 105.844390 105.846545 495.276883 561.720264 561.931982 562.022783 562.099943 562.124711 3.300901406323D+03 PT5102.800S 2017-05-17T17:08:31.000+02:00 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 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H H H H H H 0.087522 0.076146 0.082608 0.083607 0.091486 0.378943 -0.252170 -0.244498 -0.010389 0.361318 -0.366575 -0.761914 -0.699798 -0.704655 -0.218816 -0.123169 -0.108788 -0.081493 -0.079235 -0.105721 0.240935 0.203556 0.239830 0.284974 0.274934 0.227749 0.224808 0.224877 0.224325 0.223134 0.226468 0.00000 -88.11027 -18.77622 -18.77508 -10.01809 -10.01646 -10.01560 -10.01536 -10.01356 -10.00967 -9.99038 -9.97443 -9.96195 -9.95121 -9.89168 -9.89054 -9.21885 -9.21845 -9.21778 -9.21592 -9.21100 -7.71071 -7.04516 -7.04507 -7.04438 -7.04253 -7.03751 -7.03092 -7.03035 -7.02987 -7.02965 -7.02931 -7.02869 -7.02781 -7.02680 -7.02304 -7.02184 -5.73470 -5.72952 -5.71872 -0.98860 -0.90258 -0.88780 -0.84530 -0.83542 -0.80335 -0.79554 -0.77345 -0.76141 -0.73134 -0.69568 -0.68657 -0.65842 -0.63509 -0.61683 -0.57815 -0.57174 -0.55125 -0.52003 -0.50706 -0.48312 -0.47602 -0.44507 -0.44028 -0.42936 -0.42640 -0.42230 -0.41861 -0.40989 -0.39419 -0.39148 -0.38609 -0.38316 -0.36452 -0.36188 -0.35434 -0.34691 -0.34293 -0.33819 -0.32409 -0.32305 -0.31689 -0.31606 -0.31139 -0.31000 -0.30248 -0.30135 -0.28815 -0.28605 -0.28201 -0.27484 -0.25136 -0.24352 -0.22605 -0.21913 -0.21171 -0.10876 -0.09631 -0.08841 -0.05184 -0.04047 -0.01659 -0.01337 0.01411 0.02244 0.04224 0.04886 0.06051 0.08568 0.09477 0.10499 0.10525 0.11788 0.12223 0.12608 0.13332 0.14785 0.15257 0.17038 0.17276 0.18335 0.18602 0.18681 0.19286 0.19842 0.20855 0.21143 0.21582 0.22476 0.24330 0.24769 0.26205 0.27621 0.28748 0.29970 0.30478 0.30994 0.31458 0.31925 0.32393 0.32557 0.33177 0.33516 0.33884 0.34057 0.34541 0.35636 0.36150 0.36874 0.37448 0.38214 0.39299 0.39608 0.40751 0.41802 0.42397 0.43015 0.45834 0.45886 0.47050 0.47756 0.48578 0.48932 0.51001 0.53155 0.54723 0.56254 0.58130 0.58793 0.60046 0.60730 0.62820 0.64220 0.64579 0.65686 0.65793 0.66598 0.68108 0.69182 0.70827 0.71338 0.73290 0.76672 0.77567 0.78075 0.79708 0.81812 0.83129 0.84066 0.86005 0.87204 0.88908 0.89085 0.90162 0.91744 0.94301 0.95608 0.97650 0.98470 0.99281 1.00396 1.01814 1.04464 1.06605 1.08252 1.09043 1.09885 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22398 0.97516 1.00927 1.09963 0.91585 1.80255 1.78236 1.80210 0.22690 0.22884 0.22755 0.92614 0.66493 0.91305 0.89425 0.56052 0.94888 0.74385 1.22399 0.97511 1.00934 1.09680 0.92073 1.79424 1.79083 1.80201 0.22769 0.22803 0.22756 0.81831 0.77440 0.91177 0.76713 0.70414 0.95003 0.74386 1.22398 0.97513 1.00942 1.09890 0.91611 1.80224 1.78253 1.80223 0.22693 0.22883 0.22753 0.92210 0.66714 0.91487 0.88961 0.56035 0.94961 0.74386 1.22398 0.97512 1.00946 1.09903 0.91583 1.79355 1.79111 1.80231 0.22778 0.22798 0.22752 0.80978 0.77844 0.91595 0.74393 0.70169 0.95134 0.74386 1.22398 0.97513 1.00946 1.09941 0.91500 1.78213 1.80342 1.80141 0.22887 0.22676 0.22759 0.66202 0.93808 0.90448 0.55142 0.90596 0.93501 0.74109 1.22727 0.97884 1.00684 1.08691 0.87597 1.78691 1.81101 1.79596 0.21283 0.20876 0.21166 0.55131 0.86433 0.66327 0.25290 0.82586 0.55991 1.13244 0.85927 0.94648 0.94049 0.94620 1.17197 1.27765 0.19059 0.38204 0.45235 1.13245 0.85928 0.95012 0.92115 1.06088 1.19691 1.13643 0.31757 0.37724 0.32572 1.17446 0.81403 0.74913 0.52221 0.83417 0.84574 0.86653 -0.01404 0.06919 0.12145 1.17473 0.81382 0.77556 0.41580 0.75522 0.82982 0.81630 -0.02269 0.03815 0.02971 1.17442 0.81413 0.74758 0.61493 0.71488 0.97318 0.90066 0.05835 0.22840 0.11173 1.17435 0.81410 0.71911 0.81055 0.88110 0.93620 0.81898 0.14348 0.25367 0.17126 1.17423 0.81429 0.72966 0.67963 0.92330 0.91820 0.88288 0.20949 0.20360 0.15050 1.17423 0.81428 0.72944 0.68182 0.91519 0.88330 0.92535 0.19475 0.15092 0.22026 1.17438 0.81398 0.73237 0.59646 0.87213 0.88611 0.81968 0.03939 0.02546 0.22176 1.17444 0.81389 0.73638 0.72352 0.90701 0.79636 0.84351 -0.10386 0.02554 0.22841 1.17443 0.81388 0.73643 0.70490 0.84886 0.84445 0.85442 -0.13076 -0.02516 0.21891 1.17439 0.81394 0.73507 0.66300 0.90638 0.79412 0.86269 -0.06470 -0.03753 0.22482 1.17439 0.81395 0.73604 0.65510 0.85873 0.84199 0.86111 -0.04609 -0.06475 0.22521 1.17439 0.81395 0.73461 0.68692 0.79260 0.91461 0.85396 -0.02371 -0.09348 0.22663 0.51316 0.24536 0.51337 0.29172 0.51372 0.25105 0.50775 0.20288 0.50627 0.22188 0.50928 0.25680 0.50763 0.27424 0.50699 0.26698 0.50959 0.26065 0.50773 0.27417 0.50684 0.26601 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 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H H H H H H 0.054170 0.034039 0.058652 0.061325 0.066016 0.338386 -0.299486 -0.277746 0.017139 0.373587 -0.338257 -0.722790 -0.685778 -0.689527 -0.181739 -0.145194 -0.040368 -0.072190 -0.055687 -0.080478 0.241474 0.194910 0.235234 0.289376 0.271848 0.233923 0.218121 0.226030 0.229762 0.218099 0.227152 0.00000 -4.95971152e-01 -1.74008147e-01 -5.97755601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2606 -0.4423 -1.5193 2.0232 -160.7039 -161.3918 -157.4065 -3.2148 -1.2911 -1.6725 -0.8698 -1.5578 2.4276 -3.2148 -1.2911 -1.6725 -325.9450 -23.8821 -26.4102 -101.5386 21.8939 22.4727 -102.1265 -6.6749 -9.1162 8.4862 -12597.1019 -2807.1707 -588.3536 -296.0093 -186.4422 -105.1179 -79.1071 42.0446 -82.5714 -2623.3793 -2241.1231 -575.5198 -70.8458 0.3595 -40.7928 0 -3311.3416285 4.956E-9 7.434E-6 -0.6466842,-1.1581562,1.8048404,-2.3901394,-0.9599206,-1.2434303 C01 [X(C12H11Cl5O2S1)] -0.4959712 -0.1740081 -0.5977556 @ -0.000005085 0.000003956 -0.000012799 0.000017292 0.000003829 0.000011457 -0.000001824 0.000005771 0.000013396 -0.000002363 -0.000003161 -0.000010254 -0.000003145 0.000006081 0.000003435 0.000003782 0.000004826 -0.000007704 -0.000011533 0.000011966 -0.000014769 -0.000005820 -0.000002933 -0.000023131 -0.000002792 -0.000008126 0.000003754 0.000012327 0.000009049 0.000022301 0.000005498 -0.000008336 0.000016718 -0.000004514 -0.000001474 -0.000002421 0.000002556 0.000004858 0.000000603 -0.000000125 -0.000010912 -0.000001587 -0.000002295 -0.000003477 0.000003861 -0.000009190 0.000007794 -0.000006332 -0.000007085 -0.000001189 0.000006474 0.000000671 -0.000007260 0.000005259 0.000007725 0.000008918 -0.000006997 0.000009001 0.000006638 -0.000000670 -0.000003169 0.000001102 0.000005353 -0.000001694 -0.000012157 -0.000001111 0.000003752 -0.000011072 0.000007588 0.000000195 -0.000002246 -0.000005513 -0.000000612 0.000000508 -0.000000669 0.000001120 0.000002812 0.000008455 0.000000272 0.000007320 0.000000552 0.000000044 -0.000000134 0.000005539 -0.000000218 -0.000007538 -0.000007619 0.000000067 -0.000006123 -0.000004959 -0.000002838 0.000000710 -0.000008210 385.4571999999999 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052846 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H11Cl5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.4571999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20370.inp" -scrdir="/scratch/" chk=000052846-Freq.chk nprocshared=4 mem=7GB #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 000052846 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 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 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 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| 0.000145 0.000044 0.032017 0.010109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.194735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.2368582778 270 596 270 100 100 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 31 31 31 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 0 385.4571999999999 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586060 0.000000 6.423317 3.195086 0.000000 3.194493 6.421911 5.557853 0.000000 5.549900 5.549410 3.207153 3.207171 0.000000 3.244585 3.288153 5.635979 5.609120 6.488845 0.000000 5.904198 4.984589 7.963817 8.576292 9.372776 3.153037 0.000000 7.916289 5.804866 8.751503 10.286925 10.619293 5.113016 2.376921 0.000000 5.749456 3.805562 6.739094 8.008293 8.385267 2.823574 1.483191 2.362067 0.000000 7.366688 6.031720 9.091045 10.034552 10.718990 4.626182 1.492405 1.496529 2.403501 0.000000 6.935486 4.783708 7.532413 9.070736 9.303649 4.269646 2.353271 1.472998 1.545398 2.393648 0.000000 4.407577 3.417962 5.926114 6.563552 7.134320 1.915878 2.430323 3.723960 1.521197 3.682460 2.584217 0.000000 8.229522 6.405592 9.584818 10.885642 11.429976 5.296092 2.490399 2.438020 3.342228 1.529771 3.537711 4.726743 0.000000 7.725815 7.313961 10.261181 10.574207 11.601517 5.448781 2.436178 2.491108 3.548609 1.530017 3.333069 4.500926 2.574933 0.000000 2.795337 2.797965 4.131574 4.129090 4.656718 1.833481 4.821242 6.455757 4.099344 6.246748 5.345879 2.873419 6.952623 7.105478 0.000000 1.801482 4.105243 4.622090 2.795888 4.106130 2.831259 5.854635 7.611021 5.288441 7.319250 6.476990 3.917700 8.110253 7.988691 1.421928 0.000000 4.100821 1.807815 2.797224 4.614986 4.101507 2.853988 5.466348 6.723818 4.451702 6.762429 5.553844 3.449427 7.359590 7.812575 1.420978 2.430847 0.000000 4.624416 2.776902 1.798944 4.103207 2.787677 4.175867 6.854372 8.013556 5.790225 8.138088 6.773081 4.725267 8.753090 9.167513 2.476308 2.823151 1.413526 0.000000 2.776071 4.623634 4.104312 1.798445 2.788764 4.159423 7.172819 8.781395 6.463918 8.613092 7.559747 5.084209 9.398967 9.323693 2.474368 1.415587 2.816543 2.447991 0.000000 4.098094 4.098672 2.786762 2.784809 1.796326 4.692660 7.602550 8.957079 6.674341 8.972374 7.686232 5.415228 9.683078 9.850444 2.860399 2.448987 2.444267 1.414690 1.414207 0.000000 6.141757 3.185030 6.305628 8.204785 8.269060 2.977154 2.134240 2.776613 1.108233 2.878695 2.196893 2.178110 3.331394 4.263355 4.117504 5.451454 4.205545 5.546059 6.549819 6.588638 0.000000 6.778169 5.389406 7.889223 8.923868 9.364907 4.534169 2.789942 2.141290 2.203059 2.895657 1.109998 2.705806 4.276204 3.352324 5.523039 6.478841 5.869163 7.017150 7.545672 7.780077 3.105636 0.000000 7.521338 4.572234 7.176121 9.352917 9.214187 4.824336 3.320353 2.083658 2.231795 3.292519 1.101436 3.135740 4.181285 4.323612 5.627381 6.824865 5.559584 6.668803 7.768516 7.697713 2.468554 1.814121 0.000000 4.235959 4.441582 6.684663 6.578020 7.521782 2.471920 2.642471 3.939901 2.175159 3.815057 2.850016 1.101378 5.076989 4.258311 3.400742 4.121001 4.200897 5.366855 5.310512 5.838998 3.097314 2.544760 3.572937 0.000000 4.652571 2.859198 5.081243 6.287871 6.448455 2.478215 3.401729 4.234717 2.172510 4.506092 2.889096 1.101236 5.508934 5.400422 2.709345 3.790609 2.898768 4.033016 4.725166 4.822053 2.541391 2.999301 3.068570 1.810664 0.000000 8.126917 5.653452 8.846244 10.590453 10.879411 5.010885 2.691949 2.697575 3.149855 2.173418 3.539755 4.560588 1.102623 3.516434 6.541969 7.794802 6.778742 8.145743 9.015318 9.169290 2.779530 4.471017 3.975851 5.136509 5.214902 0.000000 8.155247 6.894001 10.059690 10.955997 11.724982 5.396086 2.809398 3.409538 3.950189 2.173736 4.399368 5.158587 1.103366 2.796781 7.151439 8.216136 7.699910 9.109994 9.553807 9.951548 3.969224 5.038726 5.145163 5.441833 6.054340 1.794695 0.000000 9.280370 7.245166 10.414308 11.918790 12.381379 6.349466 3.441012 2.658418 4.172448 2.170331 4.012664 5.619384 1.103762 2.880076 7.966734 9.144631 8.305124 9.679415 10.415809 10.654452 4.160919 4.715886 4.526797 5.925393 6.331745 1.791348 1.795967 0.000000 7.406124 7.328275 10.098518 10.179268 11.274655 5.407293 2.696691 2.690653 3.549824 2.173722 3.142418 4.237694 3.516319 1.102813 6.926129 7.710725 7.669563 8.962017 9.003585 9.564212 4.462722 2.800610 4.157017 3.771705 5.072988 4.334426 3.829282 3.837786 0.000000 8.828658 8.156358 11.145918 11.662330 12.614786 6.499659 3.406481 2.807623 4.408734 2.173120 3.939466 5.486162 2.794149 1.103392 8.146695 9.067589 8.783588 10.137524 10.391114 10.873484 5.021523 3.987573 4.792617 5.274672 6.319024 3.826061 3.063851 2.660380 1.794745 0.000000 7.459713 7.641152 10.578922 10.461034 11.728732 5.396684 2.660456 3.443916 4.026263 2.172083 4.165201 4.805449 2.883619 1.103771 7.143452 7.922579 7.994360 9.363936 9.305801 9.952738 4.707410 4.183459 5.205437 4.516481 5.815215 3.842370 2.667129 3.340382 1.791499 1.795580 0.000000 C12H11Cl5O2S 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 0 385.4571999999999 AuxInfo=1/0/N:13,14,11,12,9,20,18,19,17,16,15,10,5,3,4,2,1,8,7,6/E:(1,2)(7,8)(9,10)(14,15)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31ClClClClClSOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s8s9;s6s9;s10;s10;s6;s1s15;s2s15;s3s17;s4s16;s5s18s19;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3638843 0.0974277 0.0806450 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= 13861 NPrTT= 65427 LenC2= 10446 LenP2D= 30458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.55D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 243 243 243 243 243 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3311.07298885095 -3310.79921773586 0.273771115086 -3311.12242670712 -0.323208971258 -3311.14953658678 -0.027109879657 -3311.30761496563 -0.158078378848 -3311.33659923802 -0.028984272390 -3311.34060332789 -0.004004089874 -3311.34133630990 -0.000732982011 -3311.34136076348 -0.000024453574 -3311.34136530919 -0.000004545717 -3311.34165647216 -0.000291162964 -3311.34165614399 0.000000328170 -3311.34165683640 -0.000000692412 -3311.34165711026 -0.000000273865 -3311.34165718278 -0.000000072514 -3311.34165718531 -0.000000002528 -3311.34165718528 0.000000000025 -3311.34165718537 -0.000000000085 -3311.34165718533 0.000000000040 -3311.34165719 19 3.300901109007e+03 -1.267321426079e+04 3.644734636315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441513. IVT= 240988 IEndB= 240988 NGot= 939524096 MDV= 270033704 LenX= 270033704 LenY= 269960363 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679210144. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.77D-14 1.04D-09 XBig12= 4.69D+02 9.66D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.77D-14 1.04D-09 XBig12= 1.03D+02 2.53D+00. 93 vectors produced by pass 2 Test12= 1.77D-14 1.04D-09 XBig12= 1.17D+00 2.10D-01. 93 vectors produced by pass 3 Test12= 1.77D-14 1.04D-09 XBig12= 3.16D-03 7.27D-03. 76 vectors produced by pass 4 Test12= 1.77D-14 1.04D-09 XBig12= 1.36D-06 1.42D-04. 22 vectors produced by pass 5 Test12= 1.77D-14 1.04D-09 XBig12= 2.51D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.04D-09 XBig12= 4.47D-14 2.11D-08. 2 vectors produced by pass 7 Test12= 1.77D-14 1.04D-09 XBig12= 2.19D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.607 1.952 220.960 -15.387 -2.012 117.416 464.999 -1.481 433.942 -37.775 -11.369 195.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.300S 2017-05-18T05:46:07.000+02:00 -100.73994 -100.73963 -100.73895 -100.73709 -100.73213 -88.11027 -18.77623 -18.77508 -10.01809 -10.01646 -10.01559 -10.01536 -10.01356 -10.00967 -9.99038 -9.97444 -9.96196 -9.95122 -9.89168 -9.89055 -9.21885 -9.21845 -9.21778 -9.21592 -9.21101 -7.71070 -7.04516 -7.04507 -7.04438 -7.04253 -7.03752 -7.03092 -7.03035 -7.02987 -7.02966 -7.02932 -7.02869 -7.02781 -7.02680 -7.02304 -7.02184 -5.73469 -5.72951 -5.71872 -0.98861 -0.90259 -0.88780 -0.84530 -0.83542 -0.80335 -0.79555 -0.77345 -0.76142 -0.73134 -0.69568 -0.68657 -0.65843 -0.63509 -0.61683 -0.57815 -0.57174 -0.55126 -0.52004 -0.50706 -0.48312 -0.47603 -0.44507 -0.44029 -0.42936 -0.42640 -0.42230 -0.41861 -0.40989 -0.39420 -0.39148 -0.38610 -0.38316 -0.36452 -0.36188 -0.35434 -0.34691 -0.34293 -0.33819 -0.32409 -0.32305 -0.31690 -0.31606 -0.31139 -0.31000 -0.30248 -0.30135 -0.28815 -0.28605 -0.28202 -0.27484 -0.25136 -0.24352 -0.22605 -0.21913 -0.21171 -0.10876 -0.09631 -0.08841 -0.05183 -0.04047 -0.01659 -0.01337 0.01411 0.02244 0.04224 0.04886 0.06050 0.08567 0.09477 0.10499 0.10525 0.11788 0.12223 0.12608 0.13331 0.14785 0.15257 0.17037 0.17275 0.18335 0.18602 0.18681 0.19285 0.19841 0.20854 0.21143 0.21582 0.22475 0.24331 0.24769 0.26204 0.27620 0.28748 0.29970 0.30478 0.30994 0.31459 0.31924 0.32393 0.32555 0.33179 0.33517 0.33884 0.34057 0.34540 0.35637 0.36149 0.36873 0.37448 0.38215 0.39300 0.39608 0.40751 0.41801 0.42396 0.43014 0.45832 0.45888 0.47050 0.47754 0.48578 0.48932 0.51002 0.53155 0.54722 0.56255 0.58131 0.58793 0.60047 0.60728 0.62820 0.64220 0.64579 0.65686 0.65792 0.66597 0.68108 0.69182 0.70826 0.71338 0.73289 0.76674 0.77566 0.78074 0.79706 0.81809 0.83129 0.84065 0.86003 0.87203 0.88908 0.89083 0.90160 0.91744 0.94301 0.95606 0.97648 0.98470 0.99286 1.00395 1.01815 1.04464 1.06603 1.08252 1.09041 1.09885 1.10235 1.11091 1.11893 1.12658 1.13486 1.15587 1.19637 1.20856 1.21860 1.22342 1.28343 1.29810 1.34557 1.68204 1.80806 5.12415 5.15777 5.25194 5.80695 5.81311 5.83541 5.84047 5.84492 5.85593 5.86624 5.87266 5.87924 5.88248 5.89234 5.89921 5.90003 5.94196 5.99630 7.44166 8.62050 8.78266 8.85770 8.91834 8.94732 22.18952 22.41376 22.48781 22.49973 22.50554 22.56811 22.59823 22.61788 22.62055 22.62682 22.64021 22.75126 41.51563 41.56947 191.70236 217.49234 217.68568 217.76877 217.83989 217.86161 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 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H H H H H H 0.054184 0.034028 0.058664 0.061327 0.066022 0.338378 -0.299451 -0.277746 0.016907 0.373580 -0.338261 -0.722734 -0.685771 -0.689553 -0.181643 -0.145239 -0.040388 -0.072249 -0.055681 -0.080480 0.241543 0.194933 0.235243 0.289369 0.271840 0.233944 0.218130 0.226047 0.229775 0.218115 0.227169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C 0.054184 0.034028 0.058664 0.061327 0.066022 0.338378 -0.299451 -0.277746 0.258449 0.373580 0.091915 -0.161524 -0.007651 -0.014494 -0.181643 -0.145239 -0.040388 -0.072249 -0.055681 -0.080480 0.00000 4.94628384e-01 -2.07902753e-01 5.87988964e-01 2.96606638e+02 1.95166205e+00 2.20959861e+02 -1.53867842e+01 -2.01174824e+00 1.17416172e+02 -0.0014 -0.0014 -0.0013 1.0566 3.3377 7.2709 15.9456 24.0753 28.0554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7495 23.8272 27.8490 44.3226 57.9323 62.1294 77.8448 91.6318 107.7022 165.6729 177.5917 181.4265 206.7226 207.1736 213.7716 216.3189 221.6171 228.2923 279.8205 304.6548 307.7779 316.3521 323.0361 324.5786 339.5924 352.8453 375.6391 391.9499 439.0126 471.7710 580.5705 586.8910 593.9156 601.9446 612.2848 625.9162 633.3064 680.0151 718.9569 748.0408 760.7920 812.3631 816.9067 850.6544 890.8615 921.5347 936.3344 982.6333 986.7021 1015.6757 1022.8896 1055.5296 1103.1010 1136.5364 1162.6623 1172.7639 1199.6321 1219.5020 1242.4123 1244.4684 1295.1910 1297.7850 1305.7104 1321.5007 1322.5496 1354.9882 1378.6993 1390.6207 1422.8918 1449.8957 1451.0318 1468.1505 1469.5944 1471.3464 1504.4396 1519.5604 2965.3756 2996.2721 2998.0951 3001.5505 3044.9784 3091.8134 3099.3954 3104.3948 3107.8935 3109.2835 3127.2037 5.5755 7.1562 6.4632 4.6150 6.2885 27.3107 18.7541 5.4666 4.7911 8.8923 1.1244 5.3108 28.8948 10.4695 24.1257 1.4844 11.1964 2.0876 6.6952 3.6235 11.9296 6.6907 8.2453 4.3978 8.7548 17.2607 19.4342 2.9656 2.3697 3.3217 3.8850 10.2049 11.7050 6.7453 5.1678 14.2744 13.1124 6.8544 6.0423 2.9488 11.5474 12.8892 12.0072 3.7448 1.8447 1.4717 2.3825 1.4810 3.2840 2.6194 11.2095 2.1648 2.2308 1.9253 1.2553 11.0123 1.3095 2.4496 1.7723 1.8411 1.7499 5.3110 5.3313 1.2446 8.6575 1.4645 1.2936 1.2242 1.1141 1.0476 1.0508 1.0698 1.0597 1.0696 11.9877 11.8915 1.0682 1.0723 1.0451 1.0361 1.0570 1.0984 1.1002 1.1005 1.0999 1.1005 1.1078 0.0008 0.0024 0.0030 0.0053 0.0124 0.0621 0.0670 0.0270 0.0327 0.1438 0.0209 0.1030 0.7275 0.2648 0.6496 0.0409 0.3240 0.0641 0.3089 0.1981 0.6658 0.3945 0.5069 0.2730 0.5949 1.2661 1.6157 0.2684 0.2691 0.4356 0.7715 2.0710 2.4326 1.4400 1.1415 3.2949 3.0986 1.8675 1.8402 0.9722 3.9379 5.0116 4.7210 1.5966 0.8626 0.7363 1.2307 0.8426 1.8837 1.5920 6.9102 1.4211 1.5994 1.4653 0.9998 8.9238 1.1104 2.1464 1.6119 1.6799 1.7296 5.2702 5.3552 1.2806 8.9221 1.5842 1.4488 1.3948 1.3290 1.2975 1.3036 1.3586 1.3485 1.3643 15.9859 16.1779 5.5344 5.6717 5.5347 5.4995 5.7742 6.1861 6.2267 6.2490 6.2594 6.2684 6.3828 0.2087 0.2820 0.4857 3.2521 0.9085 0.1056 0.0277 2.1584 4.7108 0.9543 0.0362 0.1616 0.0198 0.4223 0.0777 0.9743 0.1001 0.3722 1.1630 0.0476 0.1158 0.3218 0.4777 0.1376 1.0134 1.0329 3.3998 2.2266 10.2965 14.8435 5.4311 0.4774 0.3903 1.5031 4.7745 59.3276 54.1215 25.7173 12.2125 39.2963 1.9535 1.0935 5.7505 34.7783 11.2977 0.9339 1.3978 5.5283 41.7712 122.2912 13.2405 4.6589 20.4514 48.8913 47.2834 2.5530 10.7862 145.0841 41.7396 11.4080 74.3722 155.3853 104.0754 5.1222 20.9416 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