Gaussian 09 GINC-KIMIK2065 CBGUSER 000103167 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.3011999999999 0 1 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24996.inp" -scrdir="/scratch/" chk=000103167.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 000103167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 2 5 6 4 6 11 9 14 7 8 10 12 17 13 18 15 19 15 20 23 24 25 16 21 16 22 26 27 28 29 30 31 32 33 34 35 36 2.0571 1.7837 1.7887 1.3948 1.3948 1.4977 1.395 1.4936 1.4009 1.4008 1.3949 1.395 1.496 1.3949 1.4959 1.3948 1.0868 1.395 1.0872 1.092 1.0954 1.0955 1.3948 1.0868 1.3949 1.0869 1.0962 1.095 1.095 1.0861 1.0861 1.0951 1.0945 1.096 1.0913 1.0905 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 1 4 4 6 3 3 9 1 1 7 2 2 3 5 5 12 5 5 13 4 4 15 6 6 15 3 3 3 23 23 24 7 7 16 8 8 16 4 4 4 26 26 27 9 9 10 12 12 13 7 7 7 31 31 32 8 8 8 34 34 35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 6 11 11 9 14 14 7 8 8 3 10 10 12 17 17 13 18 18 15 19 19 15 20 20 23 24 25 24 25 25 16 21 21 16 22 22 26 27 28 27 28 28 10 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 101.7022 101.5484 120.0034 118.9707 121.0259 119.997 121.1906 118.8124 120.4187 120.4301 119.1512 121.8731 118.1216 120.0054 120.4314 121.8877 117.6809 120.4247 121.8889 117.6865 120.0024 120.9959 119.0017 119.9948 121.6619 118.3391 114.7945 109.9245 110.7216 107.1962 104.8674 109.084 119.988 121.1259 118.886 119.9959 120.8515 119.1523 111.442 110.7654 111.0108 106.8296 106.4979 110.1303 119.997 120.0008 120.0021 120.0089 120.0059 119.9852 110.9236 110.8615 111.7078 109.7964 106.5498 106.8309 114.7807 110.395 109.4112 110.2802 104.6673 106.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 1 1 6 6 11 11 4 4 11 11 4 4 4 6 6 6 3 3 14 14 3 3 3 9 9 9 1 1 8 8 1 1 7 7 2 2 3 3 5 5 17 17 5 5 5 12 12 12 5 5 18 18 5 5 5 13 13 13 4 4 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 5 5 6 6 4 4 4 4 6 6 6 6 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 7 8 3 10 9 14 9 14 2 10 2 10 23 24 25 23 24 25 15 19 15 19 26 27 28 26 27 28 12 17 12 17 13 18 13 18 15 20 15 20 16 21 16 21 31 32 33 31 32 33 16 22 16 22 34 35 36 34 35 36 10 29 10 29 9 29 9 29 13 30 13 30 12 30 12 30 89.9972 89.9999 -90.0402 -120.0072 59.9992 0.0017 -179.9919 179.9418 -0.0517 -179.9976 -0.0041 0.0635 -179.943 -11.619 109.3014 -130.1047 168.3206 -70.759 49.8349 0.0036 -179.9737 179.9973 0.02 -175.8569 65.3543 -57.3235 4.1495 -114.6393 122.6829 179.9569 -0.0379 -0.0035 -179.9983 -179.9513 0.0444 0.009 -179.9952 179.995 0.7566 0.0013 -179.2371 -0.0051 179.9386 179.9898 -0.0665 58.0898 -64.1682 176.8044 -121.9051 115.837 -3.1905 -0.0059 -179.8195 179.9982 0.1845 -25.3775 99.9985 -142.6595 154.6184 -80.0056 37.3364 -0.0063 179.8631 179.9714 -0.1592 0.0039 -179.8655 179.2674 -0.602 0.0084 179.9379 -179.9366 -0.007 -0.0029 -179.9325 179.8139 -0.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57046 LenC2= 10546 LenP2D= 33071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00127 0.00463 0.00816 0.01262 0.01431 0.01586 0.01614 0.01730 0.01832 0.02023 0.02095 0.02132 0.02147 0.02152 0.02156 0.02158 0.02161 0.02174 0.02182 0.02204 0.02269 0.02486 0.03060 0.03890 0.07018 0.07173 0.07184 0.07209 0.07258 0.07315 0.07338 0.07429 0.11559 0.15581 0.15804 0.15889 0.15988 0.15997 0.16000 0.16001 0.16004 0.16006 0.16010 0.16033 0.16044 0.16084 0.16108 0.16164 0.16360 0.16655 0.17328 0.21419 0.22070 0.22275 0.23541 0.23671 0.24491 0.24723 0.25018 0.25192 0.25370 0.26273 0.27267 0.27356 0.28600 0.31522 0.32844 0.33067 0.33360 0.33751 0.33913 0.34100 0.34129 0.34191 0.34245 0.34270 0.34295 0.34644 0.34687 0.34840 0.34910 0.35100 0.35151 0.35176 0.35190 0.35263 0.35272 0.36852 0.39089 0.42481 0.43163 0.43369 0.44336 0.45924 0.46315 0.46368 0.46489 0.47593 0.49741 0.55907 0.83438 RFO step: Lambda=-8.99331365D-08. 1 2 0.00128897 0.00000078 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 4.42847 3.47131 3.47670 2.70772 2.69872 2.86550 2.67530 2.86989 2.70140 2.70208 2.68166 2.67757 2.86320 2.67931 2.86935 2.67197 2.07246 2.65934 2.06771 2.09222 2.09091 2.07918 2.66769 2.07143 2.66763 2.07161 2.08463 2.09109 2.09194 2.06970 2.07112 2.08739 2.09096 2.08463 2.08890 2.08614 2.08558 1.79104 1.77866 2.06029 2.08160 2.14128 2.09188 2.10098 2.09032 2.08957 2.06857 2.12443 2.12297 2.04098 2.11883 2.06316 2.12503 2.09488 2.05959 2.13572 2.08786 2.11837 2.07676 2.08805 2.09325 2.07826 2.11167 1.93717 1.93908 1.94337 1.86673 1.88089 1.89377 2.11001 2.07809 2.09508 2.11277 2.07687 2.09354 1.93853 1.94819 1.94791 1.88410 1.88148 1.85998 2.08374 2.10102 2.09843 2.09639 2.09362 2.09317 1.94119 1.93644 1.93704 1.85390 1.90135 1.89127 1.94647 1.94398 1.93030 1.85761 1.88574 1.89705 1.34380 1.29919 -1.87959 -1.68358 1.48836 -0.00007 -3.13894 3.13751 -0.00136 -3.11392 -0.00403 0.03183 -3.14146 -1.13491 0.93982 3.05288 2.00248 -2.20598 -0.09292 0.00416 -3.13945 -3.14014 -0.00056 3.10333 0.99967 -1.07971 -0.03555 -2.13920 2.06460 3.10658 -0.05150 0.00340 3.12851 -3.10127 0.03406 0.00236 3.13768 3.11542 -0.02872 0.00410 -3.14003 -0.00497 3.14034 -3.13037 0.01493 0.92008 -1.13948 3.03990 -2.23829 1.98533 -0.11847 -0.00675 3.13421 3.14093 -0.00129 -1.13954 0.93306 3.04468 1.99569 -2.21490 -0.10328 -0.00414 3.13676 3.13949 -0.00280 0.00001 -3.14089 -3.13899 0.00330 0.00073 -3.13798 3.13857 -0.00013 0.00532 -3.13916 -3.13563 0.00307 0.00002 -0.00003 -0.00003 -0.00004 0.00008 0.00003 0.00004 0.00003 0.00006 0.00007 0.00005 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00014 -0.00006 -0.00016 0.00014 0.00003 0.00005 0.00003 0.00012 0.00000 0.00003 -0.00004 0.00002 0.00001 0.00005 -0.00004 0.00000 0.00004 0.00001 -0.00004 0.00003 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00017 0.00022 0.00007 0.00011 -0.00018 0.00005 -0.00007 0.00002 -0.00003 0.00012 -0.00008 0.00010 0.00005 -0.00014 0.00002 -0.00005 0.00003 0.00005 -0.00007 0.00002 -0.00007 -0.00003 0.00011 0.00005 0.00000 -0.00004 0.00015 -0.00007 -0.00012 0.00005 0.00007 -0.00007 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00014 0.00004 0.00005 0.00004 -0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00010 -0.00002 0.00013 0.00055 -0.00005 0.00024 0.00076 0.00061 0.00025 0.00028 0.00048 0.00051 -0.00047 -0.00031 -0.00072 -0.00055 -0.00056 -0.00045 -0.00067 -0.00031 -0.00020 -0.00042 -0.00003 0.00005 -0.00006 0.00002 0.00000 0.00001 0.00009 0.00003 0.00004 0.00012 0.00031 0.00017 0.00000 -0.00014 -0.00040 -0.00041 -0.00009 -0.00010 0.00031 0.00028 0.00015 0.00012 0.00009 0.00003 0.00023 0.00017 -0.00042 -0.00041 -0.00035 -0.00056 -0.00055 -0.00049 0.00009 0.00003 0.00010 0.00004 -0.00027 -0.00042 -0.00026 -0.00029 -0.00043 -0.00027 -0.00014 -0.00022 -0.00021 -0.00030 0.00008 0.00016 0.00010 0.00019 -0.00009 -0.00014 -0.00003 -0.00007 0.00000 0.00004 0.00006 0.00010 0.00004 0.00001 -0.00009 -0.00002 0.00006 0.00002 0.00002 0.00002 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00004 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-0.00092 -0.00084 0.00023 0.00008 0.00037 0.00022 -0.00009 -0.00025 -0.00011 -0.00023 -0.00039 -0.00026 -0.00031 -0.00029 -0.00030 -0.00028 0.00022 0.00020 0.00020 0.00019 -0.00010 -0.00013 -0.00017 -0.00020 -0.00004 0.00000 0.00012 0.00015 4.42877 3.47117 3.47655 2.70754 2.69891 2.86555 2.67537 2.86995 2.70154 2.70214 2.68169 2.67752 2.86322 2.67929 2.86940 2.67193 2.07245 2.65936 2.06774 2.09221 2.09094 2.07919 2.66772 2.07144 2.66761 2.07162 2.08462 2.09111 2.09195 2.06971 2.07112 2.08737 2.09098 2.08465 2.08892 2.08617 2.08557 1.79088 1.77883 2.06036 2.08171 2.14111 2.09193 2.10088 2.09037 2.08951 2.06873 2.12433 2.12307 2.04104 2.11867 2.06318 2.12498 2.09490 2.05965 2.13565 2.08787 2.11830 2.07670 2.08818 2.09332 2.07826 2.11160 1.93731 1.93898 1.94323 1.86676 1.88100 1.89374 2.11004 2.07809 2.09505 2.11277 2.07683 2.09359 1.93855 1.94805 1.94794 1.88418 1.88154 1.85995 2.08377 2.10107 2.09834 2.09638 2.09361 2.09320 1.94123 1.93634 1.93702 1.85390 1.90144 1.89127 1.94639 1.94398 1.93033 1.85752 1.88579 1.89714 1.34421 1.29893 -1.87970 -1.68274 1.48906 0.00029 -3.13852 3.13791 -0.00091 -3.11453 -0.00448 0.03119 3.14124 -1.13588 0.93892 3.05177 2.00154 -2.20685 -0.09400 0.00417 -3.13945 -3.14018 -0.00062 3.10275 0.99907 -1.08019 -0.03607 -2.13975 2.06417 3.10691 -0.05120 0.00358 3.12866 -3.10172 0.03347 0.00206 3.13724 3.11574 -0.02839 0.00427 -3.13985 -0.00494 3.14044 -3.13031 0.01507 0.91916 -1.14037 3.03909 -2.23924 1.98441 -0.11930 -0.00651 3.13429 3.14130 -0.00108 -1.13962 0.93281 3.04456 1.99546 -2.21529 -0.10354 -0.00444 3.13647 3.13919 -0.00308 0.00023 -3.14069 -3.13878 0.00349 0.00063 -3.13811 3.13840 -0.00034 0.00528 -3.13916 -3.13552 0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.004230 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.650008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 2 5 6 4 6 11 9 14 7 8 10 12 17 13 18 15 19 15 20 23 24 25 16 21 16 22 26 27 28 29 30 31 32 33 34 35 36 2.3434 1.8369 1.8398 1.4329 1.4281 1.5164 1.4157 1.5187 1.4295 1.4299 1.4191 1.4169 1.5151 1.4178 1.5184 1.4139 1.0967 1.4073 1.0942 1.1072 1.1065 1.1003 1.4117 1.0962 1.4116 1.0963 1.1031 1.1066 1.107 1.0952 1.096 1.1046 1.1065 1.1031 1.1054 1.1039 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 1 4 4 6 3 3 9 1 1 7 2 2 3 5 5 12 5 5 13 4 4 15 6 6 15 3 3 3 23 23 24 7 7 16 8 8 16 4 4 4 26 26 27 9 9 10 12 12 13 7 7 7 31 31 32 8 8 8 34 34 35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 6 11 11 9 14 14 7 8 8 3 10 10 12 17 17 13 18 18 15 19 19 15 20 20 23 24 25 24 25 25 16 21 21 16 22 22 26 27 28 27 28 28 10 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.619 101.9097 118.0458 119.2672 122.6866 119.8557 120.3774 119.7668 119.7234 118.5201 121.7209 121.6373 116.9393 121.3999 118.2103 121.7553 120.0277 118.0057 122.3676 119.6258 121.3738 118.9897 119.6364 119.9344 119.0754 120.99 110.9915 111.1009 111.3467 106.9556 107.7671 108.5052 120.8946 119.0657 120.0393 121.0529 118.9961 119.951 111.0698 111.6229 111.6073 107.9509 107.8011 106.569 119.3896 120.3794 120.231 120.1142 119.9559 119.9297 111.2223 110.9498 110.9843 106.2205 108.9394 108.3619 111.5245 111.3821 110.598 106.433 108.045 108.6927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 1 1 6 6 11 11 4 4 11 11 4 4 4 6 6 6 3 3 14 14 3 3 3 9 9 9 1 1 8 8 1 1 7 7 2 2 3 3 5 5 17 17 5 5 5 12 12 12 5 5 18 18 5 5 5 13 13 13 4 4 19 19 6 6 20 20 7 7 21 21 8 8 22 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 5 5 6 6 4 4 4 4 6 6 6 6 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 6 7 8 3 10 9 14 9 14 2 10 2 10 23 24 25 23 24 25 15 19 15 19 26 27 28 26 27 28 12 17 12 17 13 18 13 18 15 20 15 20 16 21 16 21 31 32 33 31 32 33 16 22 16 22 34 35 36 34 35 36 10 29 10 29 9 29 9 29 13 30 13 30 12 30 12 76.994 74.4383 -107.6926 -96.4622 85.277 -0.0041 -179.8483 179.7661 -0.078 -178.4142 -0.2307 1.8239 180.0074 -65.0253 53.8479 174.9171 114.7338 -126.3931 -5.3238 0.2382 -179.8773 -179.9166 -0.0322 177.8077 57.2769 -61.8628 -2.0366 -122.5674 118.2928 177.9938 -2.9505 0.195 179.2507 -177.6894 1.9516 0.135 179.7761 178.5004 -1.6455 0.2352 -179.9107 -0.2845 179.9282 -179.3571 0.8557 52.7168 -65.2877 174.1734 -128.2443 113.7512 -6.7877 -0.3865 179.5772 179.9622 -0.074 -65.2907 53.4602 174.447 114.3447 -126.9043 -5.9175 -0.237 179.7231 179.8794 -0.1606 0.0005 -179.9596 -179.8507 0.1891 0.0418 -179.7927 179.827 -0.0076 0.3049 -179.8605 -179.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.3011999999999 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057107 0.000000 4.059432 2.789207 0.000000 5.139463 4.081434 1.394819 0.000000 1.783739 2.983602 4.283857 5.348821 0.000000 2.984053 1.788740 1.394750 2.415880 3.719351 0.000000 2.770300 3.739865 5.292888 6.458539 1.400882 4.822392 0.000000 2.770388 3.740409 4.079157 4.869965 1.400801 3.846083 2.415885 0.000000 5.364203 4.577858 2.416015 1.394997 5.860995 2.789702 7.117085 5.380276 0.000000 3.356255 2.738156 2.415982 2.789800 4.424286 1.394910 5.674030 4.474702 2.416020 0.000000 4.533783 3.120120 1.497662 2.492418 4.331875 2.518259 5.003488 4.187420 3.779094 3.796158 0.000000 4.071464 4.904750 5.991694 7.060640 2.426546 5.790473 1.394993 2.789882 7.838114 6.716547 5.482442 0.000000 4.071389 4.905094 4.952186 5.644015 2.426328 5.006517 2.789661 1.394917 6.303045 5.739210 4.749344 2.416061 0.000000 6.409178 5.303542 2.516819 1.493642 6.328335 3.793541 7.313959 5.678690 2.487038 4.283232 2.893950 7.688532 6.153504 0.000000 4.604450 4.046871 2.789798 2.416069 5.462105 2.416085 6.774595 5.205913 1.394806 1.395017 4.287303 7.685507 6.345957 3.773926 0.000000 4.585414 5.393685 5.844155 6.702441 2.801675 5.867966 2.415851 2.416040 7.481465 6.744041 5.368180 1.394760 1.394943 7.162316 7.500210 0.000000 3.105889 3.921096 6.060682 7.343987 2.532753 5.402355 1.496045 3.804657 7.974406 6.232250 5.749289 2.474501 4.284913 8.291800 7.486388 3.766079 0.000000 3.106070 3.922138 3.589045 4.025108 2.532589 3.382426 3.804563 1.495922 4.252260 3.649828 4.162595 4.285009 2.474402 4.919963 4.079506 3.766189 5.065262 0.000000 6.378434 5.664231 3.407476 2.165304 6.823663 3.876356 8.097317 6.220644 1.086772 3.394077 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74109 1.22726 0.97889 1.00632 1.06946 0.96218 1.79932 1.79933 1.79743 0.21024 0.21067 0.21065 0.71693 0.71300 0.68887 0.58279 0.56997 0.64373 0.74109 1.22726 0.97893 1.00632 1.07190 0.96252 1.79312 1.80766 1.79515 0.21117 0.20946 0.21114 0.63849 0.81813 0.65735 0.40692 0.81765 0.59277 1.17433 0.81379 0.75491 0.39103 0.87371 0.87486 0.86308 -0.04525 -0.11379 0.09517 1.17434 0.81387 0.75662 0.36474 0.86744 0.87658 0.86718 -0.05777 -0.01744 0.01042 1.17431 0.81373 0.73319 0.64667 0.88852 0.86757 0.86990 0.21591 0.13039 0.27494 1.17433 0.81380 0.74016 0.60428 0.84236 0.89153 0.88627 0.11598 0.07310 0.21173 1.17439 0.81387 0.76349 0.33975 0.87661 0.91868 0.79702 -0.17838 -0.11474 0.04707 1.17439 0.81386 0.76337 0.33820 0.87623 0.91775 0.79832 -0.01568 -0.29207 0.09082 1.17437 0.81399 0.75428 0.53424 0.87682 0.89024 0.86380 0.22314 0.16203 0.16230 1.17436 0.81401 0.75544 0.49576 0.86010 0.90595 0.86342 0.01668 0.22095 0.07872 1.17412 0.81425 0.72123 0.72679 0.93266 0.92973 0.89987 0.22496 0.23332 0.19521 1.17434 0.81402 0.75232 0.53452 0.89790 0.91316 0.82833 0.22102 0.08927 0.23749 1.17433 0.81404 0.75129 0.53055 0.88663 0.92712 0.82879 0.10674 0.15608 0.22569 1.17415 0.81425 0.72421 0.72141 0.92611 0.89592 0.93246 0.25263 0.17107 0.23791 1.17437 0.81411 0.75540 0.50937 0.86818 0.88687 0.87314 0.10043 0.06050 0.19225 1.17440 0.81408 0.75886 0.50492 0.88524 0.93481 0.79869 0.08154 0.11411 0.15369 1.17415 0.81427 0.72444 0.71141 0.92555 0.90564 0.92366 0.22969 0.18290 0.22059 1.17413 0.81420 0.72203 0.73135 0.89882 0.95055 0.91278 0.16150 0.24938 0.20246 0.52115 0.23652 0.51799 0.22441 0.52049 0.23530 0.52015 0.23473 0.51786 0.23153 0.51161 0.23946 0.50974 0.23013 0.51576 0.25014 0.51308 0.25392 0.51286 0.25065 0.52042 0.24589 0.52114 0.24580 0.51022 0.24331 0.51107 0.24358 0.51610 0.26067 0.51077 0.23357 0.51337 0.22416 0.51387 0.26302 -0.5424 -2.7678 -0.0134 2.8205 -111.3974 -120.1904 -120.4378 1.6480 -5.3581 1.9335 5.9445 -2.8486 -3.0959 1.6480 -5.3581 1.9335 -3.7592 -96.7533 14.1127 -0.7051 -41.7567 -2.2558 -17.6465 -23.7058 14.0385 -11.3215 -4608.8845 -1692.4563 -909.7731 -44.3228 -168.6476 -134.5705 16.8359 4.2379 12.2294 -1029.8666 -935.9897 -434.1666 28.8033 -9.8815 -34.3869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.3011999999999 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343448 0.000000 4.099268 2.860183 0.000000 5.247654 4.173541 1.432865 0.000000 1.836936 3.278258 4.044035 5.152101 0.000000 3.264365 1.839789 1.428099 2.452915 3.842339 0.000000 2.832280 3.820594 4.743696 5.961620 1.429520 4.696836 0.000000 2.815512 4.212497 4.102273 4.877558 1.429877 4.181724 2.497501 0.000000 5.640751 4.647299 2.465155 1.415708 5.894732 2.809277 6.896701 5.578848 0.000000 3.896101 2.786434 2.482934 2.841655 4.815705 1.419072 5.858865 5.001094 2.435690 0.000000 4.348782 3.225431 1.516356 2.544968 3.771114 2.584132 4.036492 3.947709 3.846288 3.886616 0.000000 4.140734 5.040681 5.377808 6.442927 2.442562 5.652520 1.416910 2.851297 7.516177 6.867341 4.417354 0.000000 4.128760 5.340257 4.838404 5.482606 2.441040 5.245018 2.847473 1.417828 6.359858 6.170638 4.343267 2.446482 0.000000 6.400355 5.420541 2.561316 1.518682 5.933165 3.854619 6.568621 5.472454 2.538790 4.360099 2.942201 6.744016 5.711329 0.000000 5.079337 4.111851 2.865363 2.467338 5.764105 2.446873 6.864948 5.644977 1.413947 1.407260 4.381463 7.712485 6.677146 3.849930 0.000000 4.654218 5.688140 5.423524 6.232224 2.817921 5.890762 2.460599 2.463296 7.281415 7.005368 4.563289 1.411681 1.411649 6.348645 7.634139 0.000000 3.153544 3.722379 5.349509 6.712049 2.572743 5.081127 1.515143 3.891742 7.615770 6.248414 4.632901 2.540060 4.362479 7.435033 7.428890 3.843947 0.000000 3.137776 4.534427 4.140662 4.589651 2.583541 4.076369 3.899807 1.518394 4.935281 4.481069 4.495847 4.369436 2.538538 5.320200 4.896808 3.845428 5.155809 0.000000 6.660078 5.743847 3.453571 2.170696 6.841850 3.905968 7.859765 6.379899 1.096697 3.428640 4.714451 8.385492 7.052815 2.724959 2.176140 8.025412 8.650095 5.625074 0.000000 3.818045 2.867290 3.463233 3.935654 5.101280 2.172589 6.157732 5.444522 3.436353 1.094187 4.755219 7.305466 6.730454 5.454198 2.182495 7.555649 6.383345 4.891913 4.344660 0.000000 5.003869 5.719426 6.157173 7.256719 3.436618 6.470046 2.172158 3.947446 8.401524 7.747833 5.035935 1.096154 3.439599 7.468633 8.628306 2.177994 2.730693 5.465532 9.275597 8.176278 0.000000 4.987253 6.185258 5.306084 5.688364 3.435376 5.831348 3.943704 2.172301 6.490874 6.628089 4.922719 3.439088 1.096251 5.742358 6.930349 2.177097 5.458691 2.723864 7.038711 7.249283 4.343964 0.000000 4.483929 3.921624 2.174384 2.893109 3.496070 3.279904 3.757686 3.358467 4.217579 4.503702 1.107153 3.847191 3.471982 2.966552 4.881803 3.716132 4.663706 4.006720 4.978763 5.389603 4.525914 3.953130 0.000000 5.403947 4.029344 2.175233 2.818664 4.822267 3.346157 4.922591 4.986122 4.168977 4.551516 1.106461 5.156538 5.221701 2.813193 4.882730 5.303688 5.395219 5.536928 4.904735 5.460516 5.620626 5.729052 1.778918 0.000000 3.830842 2.638790 2.173593 3.466252 3.320520 2.695898 3.343532 3.882672 4.636432 4.110641 1.100253 3.902085 4.368146 4.031727 4.904123 4.379278 3.677106 4.664700 5.596090 4.787459 4.430211 5.147182 1.783192 1.790973 0.000000 7.234611 6.315853 3.478452 2.174367 6.835336 4.627027 7.563236 6.249441 2.626019 4.853564 4.034818 7.721105 6.474036 1.103137 4.038822 7.216746 8.477940 5.891355 2.344272 5.929790 8.476035 6.359762 4.017708 3.885974 5.118158 0.000000 6.259911 5.612534 2.870443 2.183894 5.499488 4.214227 6.075291 4.878169 3.292816 4.884328 2.872687 6.060905 4.893441 1.106560 4.518712 5.508708 7.094155 4.845554 3.521084 5.956921 6.784454 4.831921 2.483694 2.883893 3.950080 1.787127 0.000000 6.893845 5.634006 2.900822 2.184040 6.401477 4.235366 6.840329 6.112171 3.268198 4.884040 2.935866 6.974604 6.283653 1.107007 4.499495 6.712956 7.560663 6.164102 3.480106 5.957015 7.570551 6.409677 3.142988 2.395125 3.971038 1.785788 1.774425 0.000000 5.798685 4.961008 3.960589 3.457487 6.637179 3.441972 7.805189 6.479524 2.182918 2.175307 5.476628 8.691333 7.552679 4.721189 1.095238 8.583751 8.350688 5.564086 2.510161 2.522099 9.632763 7.745057 5.955794 5.955801 5.982079 4.714130 5.421014 5.391783 0.000000 5.750113 6.712222 6.228123 6.922273 3.913909 6.837375 3.450545 3.452553 8.026112 7.964617 5.261975 2.176960 2.176650 6.825376 8.503945 1.095988 4.716182 4.714643 8.691596 8.570993 2.507672 2.505794 4.326906 5.858714 5.161990 7.645983 5.888958 7.138008 9.460200 0.000000 2.935195 3.885345 5.916294 7.278217 2.852386 5.404101 2.174270 4.222941 8.028429 6.402786 5.426145 3.318818 4.882008 8.148036 7.660086 4.529523 1.104598 5.321053 9.082048 6.356177 3.569999 5.958993 5.504179 6.259857 4.486477 9.154430 7.854671 8.351438 8.492766 5.442809 0.000000 3.159290 2.991992 4.766917 6.181904 2.930401 4.454732 2.172286 4.268027 7.084757 5.663934 4.076145 3.233765 4.866735 6.963319 6.878023 4.459839 1.106487 5.403516 8.142986 5.809939 3.438965 5.943536 4.353680 4.752314 3.022464 8.023427 6.765535 6.991547 7.815745 5.346243 1.768409 0.000000 4.247454 4.706629 6.174329 7.521928 3.481157 6.042471 2.170181 4.666526 8.520785 7.268132 5.261225 2.629987 4.860458 8.103766 8.422121 4.039255 1.103141 6.040049 9.536662 7.439712 2.355768 5.934394 5.227795 5.887666 4.295752 9.170945 7.700712 8.136285 9.373585 4.716262 1.796676 1.791721 0.000000 3.110558 4.897133 4.987235 5.475203 2.951419 4.657908 4.290587 2.181528 5.640433 4.871670 5.432906 4.889098 3.242085 6.326447 5.368557 4.475517 5.419728 1.105400 6.327027 5.055744 5.965933 3.437226 5.030397 6.505071 5.479654 6.854566 5.914105 7.185037 5.891577 5.358720 5.362039 5.758839 6.334237 0.000000 2.971976 3.896910 3.321662 3.711082 2.872889 3.148508 4.238576 2.178635 3.920144 3.414972 3.990494 4.890315 3.312223 4.644982 3.796673 4.526812 5.329116 1.103939 4.665502 3.886963 5.967954 3.555851 3.720242 5.015561 4.250034 5.195390 4.375046 5.506778 4.479890 5.434963 5.511298 5.352988 6.293755 1.769468 0.000000 4.235304 5.490440 4.612656 4.777725 3.485669 4.796855 4.664921 2.168559 5.106306 5.138239 4.935193 4.855008 2.617750 5.253162 5.287632 4.027307 6.032658 1.103642 5.614960 5.659583 5.928195 2.336966 4.278881 5.882239 5.285834 5.684908 4.653735 6.174590 5.905441 4.699570 6.280780 6.311606 6.834548 1.787662 1.793782 0.000000 0.5121563 0.2639237 0.2264235 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57046 LenC2= 10570 LenP2D= 33018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.46D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1415.17300877529 -1415.20557608338 -0.032567308084 -1415.52064669767 -0.315070614291 -1415.55690025343 -0.036253555760 -1415.57722041483 -0.020320161399 -1415.58271060262 -0.005490187792 -1415.58287645067 -0.000165848055 -1415.58290378431 -0.000027333641 -1415.58290818582 -0.000004401501 -1415.58311990450 -0.000211718686 -1415.58312034877 -0.000000444271 -1415.58312031703 0.000000031740 -1415.58312057822 -0.000000261191 -1415.58312059915 -0.000000020923 -1415.58312059954 -0.000000000396 -1415.58312059958 -0.000000000035 -1415.58312059960 -0.000000000019 -1415.58312059962 -0.000000000021 -1415.58312060 18 1.411555618974e+03 -6.468966188472e+03 2.072442513528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13381026e-01 -1.08893054e+00 -5.28160578e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036157972 0.026929789 0.058431168 -0.026592526 0.011781329 -0.068016323 0.009163996 -0.009941290 -0.017407275 -0.015338562 -0.008451189 0.005909718 0.008160445 -0.015427030 -0.001600451 -0.008428954 0.002688069 0.009204013 0.014795875 0.013515948 -0.010185353 -0.015877675 0.000873039 0.013583410 -0.006173357 0.001882214 0.008128506 -0.005693142 0.010437843 0.008712730 0.008576953 -0.003189927 -0.005690123 0.005107835 -0.009311195 -0.000752216 0.006980705 -0.009496106 -0.002392773 -0.007573956 -0.006581101 -0.000163359 -0.003136557 0.005017219 0.008691300 0.003854890 -0.010386870 -0.001014952 0.006003857 0.005520661 -0.003183328 -0.000952870 -0.008350053 0.015403354 -0.004865408 -0.004583176 0.000750431 0.004734633 0.004633497 -0.000033073 0.004506912 0.003310859 -0.003330967 -0.003950504 -0.003594756 0.004016612 -0.006267994 -0.004148254 0.000851778 0.003252802 0.002879149 -0.007141135 0.007233572 0.005310824 -0.001990196 -0.003837907 -0.000571821 0.003627346 0.004039943 -0.006827488 -0.003878880 0.001300546 -0.003449480 -0.007227702 -0.002841152 0.003210808 0.005000109 0.003747101 -0.005848222 -0.000721336 -0.002977458 0.007518081 0.001520115 -0.004934471 0.006810932 -0.002412844 0.004359488 -0.003289068 -0.002229142 -0.003244188 0.007634017 -0.004386746 -0.009515126 0.000297115 -0.002993084 0.000224281 -0.006804366 0.002920670 0.068016323 0.012038300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1415.61931987043 -1415.61936895282 -0.000049082390 -1415.61936862624 0.000000326585 -1415.61947286942 -0.000104243186 -1415.61947326281 -0.000000393386 -1415.61947308166 0.000000181150 -1415.61947366147 -0.000000579812 -1415.61947366298 -0.000000001515 -1415.61947366367 -0.000000000684 -1415.61947366374 -0.000000000069 -1415.61947366371 0.000000000023 -1415.61947366 11 1.410007051486e+03 -6.401298433363e+03 2.039637840647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.094769 -88.092746 -9.936153 -9.932712 -9.924846 -9.924255 -9.923637 -9.920450 -9.912080 -9.910581 -9.910514 -9.909615 -9.906084 -9.905776 -9.896942 -9.887142 -9.886770 -9.886459 -7.693948 -7.691999 -5.718098 -5.716254 -5.713336 -5.711332 -5.702057 -5.700030 -0.791659 -0.788305 -0.723955 -0.712047 -0.710067 -0.703606 -0.663052 -0.641669 -0.621533 -0.613692 -0.610864 -0.594936 -0.526455 -0.523475 -0.519042 -0.511077 -0.447685 -0.440760 -0.430120 -0.426670 -0.395712 -0.390610 -0.386795 -0.378317 -0.366787 -0.363892 -0.362277 -0.361583 -0.356745 -0.354002 -0.347035 -0.344711 -0.336029 -0.327617 -0.323425 -0.311448 -0.305771 -0.302751 -0.300899 -0.288419 -0.286786 -0.236363 -0.218322 -0.217250 -0.216312 -0.209126 -0.193009 -0.113902 -0.040939 -0.038799 -0.035099 -0.026058 0.024390 0.033004 0.079470 0.090679 0.093849 0.099289 0.105085 0.109924 0.112605 0.117502 0.131062 0.133975 0.139278 0.142762 0.144490 0.146347 0.152156 0.159581 0.162045 0.166047 0.172361 0.177027 0.181752 0.184416 0.195878 0.206097 0.212119 0.222152 0.222660 0.238229 0.240647 0.244428 0.248587 0.262129 0.274439 0.277484 0.282843 0.290503 0.295409 0.309247 0.316197 0.320749 0.325471 0.338386 0.341912 0.348714 0.356829 0.359445 0.367596 0.368797 0.374041 0.380474 0.383469 0.384756 0.395784 0.401303 0.403005 0.411831 0.419386 0.421759 0.426818 0.432002 0.436607 0.445991 0.453597 0.455750 0.469330 0.473631 0.484907 0.503968 0.512128 0.521610 0.535601 0.542342 0.546370 0.562653 0.588404 0.597229 0.613998 0.615898 0.631962 0.639883 0.641583 0.654273 0.667592 0.677577 0.683191 0.717425 0.741124 0.745401 0.768894 0.771105 0.810930 0.832435 0.866531 0.893091 0.908972 0.917874 0.919889 0.939776 0.951510 0.968500 0.976571 0.998701 1.013402 1.017725 1.038544 1.083202 1.095452 1.099769 1.128831 1.138166 1.143845 1.153995 1.159843 1.169405 1.177072 1.195050 1.215064 1.228308 1.248188 1.257549 1.261118 1.302935 1.322580 1.388489 1.446039 1.459059 5.147121 5.154338 5.161026 5.198062 5.221708 5.229213 7.438034 7.498209 22.292286 22.300753 22.542460 22.552825 22.576050 22.588959 22.617373 22.630522 22.646128 22.661299 22.670753 22.680299 22.692313 22.696921 22.793793 22.801079 191.680436 191.739756 121.096265 121.096228 15.955475 15.954700 15.955407 15.955925 15.955900 15.955614 15.955736 15.955021 15.954594 15.955792 15.954863 15.954838 15.955848 15.955597 15.955279 15.955541 18.395262 18.395159 17.455291 17.455016 17.461579 17.461553 17.476316 17.476355 1.506400 1.500176 1.787961 1.507334 1.539813 1.651464 1.799496 1.637338 1.635187 1.506634 1.483549 1.907494 1.569117 1.489521 1.466512 1.754812 1.096081 1.171241 1.212648 1.233615 1.359290 1.009870 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2.368394 2.507590 2.586234 2.421525 2.578575 2.800169 2.372235 2.482678 2.315153 2.509083 2.447073 2.477481 2.582763 2.987249 3.033559 2.987690 3.149174 2.985043 2.933365 2.970910 3.082029 3.010421 3.054349 2.736435 2.902043 2.915061 2.739969 2.727039 2.693672 2.683159 2.783669 2.686186 2.839425 2.719386 2.728815 2.739860 2.934978 2.989985 2.620767 2.676297 2.642654 2.852551 2.886806 2.700479 2.723713 2.879751 2.954562 13.862877 13.886587 13.850115 13.845964 13.889223 13.826222 29.737307 29.745552 57.410892 57.409818 57.409371 57.409226 57.412465 57.409984 57.394521 57.402475 57.393321 57.400286 57.388181 57.387501 57.397534 57.391998 57.383731 57.384773 495.233053 495.297553 1.410007051486D+03 PT8814.700S 2017-07-30T03:32:56.000+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 32 33 34 35 36 S S C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.071879 0.052961 0.318158 0.344017 -0.615133 -0.353530 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0.75545 0.51905 0.88253 0.88849 0.83830 0.12333 0.02879 0.20293 1.17443 0.81412 0.75821 0.51588 0.82257 0.93078 0.84547 0.14957 0.10961 0.09250 1.17418 0.81429 0.72220 0.72808 0.92631 0.89677 0.91258 0.23541 0.18437 0.21766 1.17419 0.81428 0.72241 0.73134 0.90610 0.93700 0.89040 0.20149 0.24621 0.18543 0.51657 0.24932 0.51345 0.22519 0.51611 0.24729 0.51622 0.24694 0.50626 0.25207 0.50856 0.27035 0.50689 0.23971 0.51196 0.25973 0.50788 0.26307 0.50763 0.26220 0.51530 0.25248 0.51585 0.25642 0.50490 0.24408 0.50493 0.24283 0.51249 0.26888 0.50669 0.25107 0.50539 0.23051 0.51255 0.27140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.054281 0.026596 0.340647 0.367389 -0.583827 -0.403822 0.554827 0.532916 -0.426159 -0.204176 -0.793575 -0.434601 -0.438962 -0.807064 -0.227433 -0.213145 -0.811849 -0.808848 0.234101 0.261359 0.236597 0.236833 0.241663 0.221084 0.253400 0.228313 0.229053 0.230167 0.232220 0.227732 0.251020 0.252245 0.218630 0.242235 0.264101 0.216050 0.00000 -3.53064119e-01 -1.28580352e+00 -1.67306177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8974 -3.2682 -0.4252 3.4157 -113.3573 -121.0458 -119.2088 0.2828 -6.8755 1.2957 4.5133 -3.1752 -1.3382 0.2828 -6.8755 1.2957 -30.2449 -117.3364 -9.2842 -1.0168 -42.8706 -8.5738 -2.9525 -32.1686 3.0030 -11.5730 -4296.0279 -1934.6627 -1074.1773 88.8957 -186.3370 0.5814 -19.6039 12.6501 -18.6393 -997.4320 -885.1907 -500.3195 40.5119 -21.9258 11.8043 0 -1415.6194737 8.156E-9 3.507E-5 3.3555498,-2.3606563,-0.9948936,0.2102531,-5.111745,0.9633169 C01 [X(C16H18S2)] -0.3530641 -1.2858035 -0.1673062 @ 0.000029299 -0.000020918 0.000006229 -0.000016885 -0.000028873 -0.000005473 -0.000114217 -0.000129339 0.000010811 0.000044880 0.000038076 -0.000013870 -0.000074076 0.000112347 0.000056781 0.000135638 0.000116131 -0.000034256 0.000055634 -0.000050694 -0.000043144 0.000025928 -0.000098327 -0.000007984 -0.000035934 0.000033776 0.000018955 -0.000038692 -0.000015046 0.000019249 0.000062586 0.000014897 0.000013869 -0.000017956 0.000014879 -0.000006613 -0.000015211 -0.000001334 -0.000007853 -0.000009697 -0.000018005 -0.000008031 0.000000951 -0.000000454 0.000007289 0.000008785 -0.000016843 0.000016628 0.000016051 0.000021109 0.000020040 0.000003176 -0.000032057 0.000040459 -0.000001963 -0.000014973 -0.000010722 0.000002543 0.000016659 0.000006732 0.000012899 0.000000759 0.000001567 -0.000012070 -0.000008588 0.000006223 -0.000004846 -0.000011309 0.000008604 -0.000013312 0.000007074 -0.000030605 -0.000008412 0.000025199 -0.000019402 -0.000009995 0.000010737 0.000004461 0.000017597 0.000006058 -0.000020622 0.000004738 0.000006844 -0.000026254 -0.000006447 0.000017799 -0.000004283 -0.000003287 -0.000013773 -0.000009464 -0.000005242 0.000007596 0.000013482 -0.000008344 0.000005090 0.000004411 0.000018412 -0.000016666 -0.000000137 0.000002874 0.000023678 -0.000002772 -0.000030176 0.000014178 0.000009406 -0.000015228 -0.000015687 -0.000013711 256.3011999999999 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000103167 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.3011999999999 0 1 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27925.inp" -scrdir="/scratch/" chk=000103167-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 000103167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000047 0.141710 0.028804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.556720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.0340627082 232 528 232 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.3011999999999 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343447 0.000000 4.099269 2.860183 0.000000 5.247654 4.173541 1.432865 0.000000 1.836936 3.278257 4.044036 5.152102 0.000000 3.264366 1.839790 1.428099 2.452915 3.842340 0.000000 2.832280 3.820594 4.743697 5.961620 1.429520 4.696837 0.000000 2.815513 4.212497 4.102274 4.877559 1.429879 4.181725 2.497502 0.000000 5.640752 4.647299 2.465155 1.415708 5.894733 2.809277 6.896702 5.578848 0.000000 3.896101 2.786434 2.482934 2.841655 4.815705 1.419072 5.858866 5.001094 2.435691 0.000000 4.348783 3.225431 1.516356 2.544968 3.771114 2.584132 4.036492 3.947709 3.846288 3.886616 0.000000 4.140734 5.040681 5.377808 6.442927 2.442562 5.652521 1.416909 2.851297 7.516178 6.867341 4.417354 0.000000 4.128760 5.340257 4.838405 5.482606 2.441041 5.245018 2.847473 1.417828 6.359859 6.170638 4.343267 2.446481 0.000000 6.400356 5.420541 2.561316 1.518681 5.933166 3.854618 6.568621 5.472454 2.538790 4.360099 2.942200 6.744016 5.711330 0.000000 5.079338 4.111851 2.865363 2.467337 5.764106 2.446873 6.864949 5.644977 1.413947 1.407261 4.381463 7.712485 6.677146 3.849929 0.000000 4.654218 5.688140 5.423524 6.232224 2.817922 5.890763 2.460599 2.463297 7.281416 7.005368 4.563289 1.411680 1.411650 6.348646 7.634140 0.000000 3.153543 3.722378 5.349509 6.712049 2.572742 5.081127 1.515143 3.891742 7.615770 6.248413 4.632901 2.540061 4.362479 7.435033 7.428890 3.843947 0.000000 3.137776 4.534426 4.140663 4.589651 2.583542 4.076369 3.899808 1.518394 4.935281 4.481068 4.495846 4.369436 2.538539 5.320200 4.896808 3.845429 5.155809 0.000000 6.660079 5.743846 3.453571 2.170695 6.841850 3.905967 7.859765 6.379899 1.096696 3.428640 4.714450 8.385492 7.052815 2.724958 2.176140 8.025412 8.650094 5.625073 0.000000 3.818045 2.867290 3.463232 3.935654 5.101280 2.172589 6.157732 5.444522 3.436353 1.094187 4.755219 7.305466 6.730454 5.454198 2.182495 7.555649 6.383345 4.891913 4.344659 0.000000 5.003869 5.719425 6.157173 7.256719 3.436617 6.470046 2.172157 3.947446 8.401524 7.747832 5.035935 1.096154 3.439599 7.468633 8.628306 2.177993 2.730693 5.465532 9.275596 8.176277 0.000000 4.987253 6.185257 5.306085 5.688364 3.435376 5.831348 3.943704 2.172301 6.490875 6.628089 4.922719 3.439088 1.096251 5.742359 6.930349 2.177098 5.458691 2.723864 7.038711 7.249283 4.343964 0.000000 4.483929 3.921624 2.174384 2.893109 3.496070 3.279904 3.757686 3.358467 4.217579 4.503701 1.107153 3.847191 3.471982 2.966552 4.881803 3.716132 4.663706 4.006720 4.978763 5.389602 4.525913 3.953130 0.000000 5.403948 4.029344 2.175232 2.818664 4.822268 3.346156 4.922592 4.986122 4.168977 4.551516 1.106460 5.156538 5.221702 2.813192 4.882729 5.303688 5.395219 5.536928 4.904734 5.460516 5.620625 5.729052 1.778918 0.000000 3.830842 2.638790 2.173593 3.466253 3.320520 2.695899 3.343532 3.882672 4.636432 4.110641 1.100253 3.902085 4.368146 4.031727 4.904123 4.379278 3.677106 4.664699 5.596090 4.787459 4.430210 5.147182 1.783192 1.790974 0.000000 7.234612 6.315853 3.478452 2.174368 6.835337 4.627027 7.563237 6.249442 2.626019 4.853564 4.034818 7.721105 6.474037 1.103137 4.038821 7.216746 8.477940 5.891355 2.344272 5.929790 8.476035 6.359763 4.017708 3.885974 5.118158 0.000000 6.259912 5.612534 2.870444 2.183895 5.499489 4.214228 6.075291 4.878170 3.292817 4.884329 2.872686 6.060905 4.893441 1.106560 4.518713 5.508708 7.094155 4.845554 3.521084 5.956921 6.784454 4.831922 2.483695 2.883892 3.950080 1.787127 0.000000 6.893845 5.634006 2.900822 2.184040 6.401477 4.235365 6.840330 6.112171 3.268197 4.884040 2.935865 6.974604 6.283654 1.107007 4.499494 6.712956 7.560663 6.164102 3.480105 5.957015 7.570551 6.409677 3.142988 2.395125 3.971038 1.785788 1.774425 0.000000 5.798686 4.961008 3.960589 3.457487 6.637180 3.441972 7.805189 6.479524 2.182917 2.175308 5.476627 8.691333 7.552679 4.721188 1.095238 8.583751 8.350688 5.564086 2.510160 2.522099 9.632763 7.745057 5.955794 5.955800 5.982079 4.714129 5.421014 5.391783 0.000000 5.750112 6.712221 6.228123 6.922272 3.913908 6.837374 3.450544 3.452552 8.026112 7.964616 5.261974 2.176959 2.176650 6.825376 8.503945 1.095987 4.716182 4.714643 8.691595 8.570992 2.507672 2.505794 4.326905 5.858713 5.161989 7.645983 5.888958 7.138008 9.460199 0.000000 2.935194 3.885345 5.916294 7.278217 2.852386 5.404101 2.174271 4.222941 8.028430 6.402786 5.426146 3.318819 4.882008 8.148036 7.660086 4.529523 1.104598 5.321053 9.082047 6.356177 3.569998 5.958992 5.504178 6.259857 4.486476 9.154431 7.854671 8.351438 8.492766 5.442808 0.000000 3.159289 2.991992 4.766917 6.181904 2.930400 4.454732 2.172287 4.268027 7.084757 5.663934 4.076146 3.233765 4.866735 6.963319 6.878023 4.459839 1.106487 5.403515 8.142985 5.809939 3.438964 5.943536 4.353680 4.752314 3.022463 8.023427 6.765535 6.991547 7.815745 5.346243 1.768409 0.000000 4.247453 4.706629 6.174330 7.521928 3.481157 6.042471 2.170181 4.666526 8.520785 7.268132 5.261226 2.629988 4.860458 8.103766 8.422121 4.039255 1.103141 6.040049 9.536662 7.439712 2.355767 5.934394 5.227794 5.887666 4.295752 9.170945 7.700713 8.136285 9.373586 4.716261 1.796676 1.791722 0.000000 3.110559 4.897132 4.987236 5.475203 2.951419 4.657908 4.290587 2.181527 5.640433 4.871669 5.432906 4.889098 3.242085 6.326448 5.368557 4.475518 5.419727 1.105401 6.327027 5.055744 5.965933 3.437226 5.030397 6.505071 5.479653 6.854567 5.914106 7.185037 5.891577 5.358719 5.362038 5.758839 6.334237 0.000000 2.971977 3.896911 3.321663 3.711083 2.872889 3.148508 4.238576 2.178634 3.920145 3.414972 3.990494 4.890315 3.312223 4.644982 3.796674 4.526812 5.329116 1.103938 4.665502 3.886963 5.967954 3.555850 3.720242 5.015562 4.250035 5.195391 4.375047 5.506778 4.479890 5.434962 5.511298 5.352988 6.293756 1.769468 0.000000 4.235305 5.490439 4.612656 4.777726 3.485670 4.796855 4.664921 2.168558 5.106307 5.138239 4.935193 4.855008 2.617750 5.253162 5.287633 4.027307 6.032658 1.103642 5.614960 5.659583 5.928195 2.336965 4.278881 5.882239 5.285833 5.684908 4.653735 6.174590 5.905442 4.699569 6.280780 6.311606 6.834547 1.787663 1.793782 0.000000 C16H18S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.3011999999999 AuxInfo=1/0/N:14,17,18,11,16,15,9,12,13,10,4,7,8,3,6,5,2,1/E:(2,3)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s5;s5;s4;s6;s3;s7;s8;s4;s9s10;s12s13;s7;s8;s9;s10;s12;s13;s11;s11;s11;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5121563 0.2639237 0.2264234 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= 11628 NPrTT= 57046 LenC2= 10570 LenP2D= 33018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.46D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1415.24824195341 -1415.04053662570 0.207705327704 -1415.32903965104 -0.288503025336 -1415.30902982091 0.020009830127 -1415.58295227700 -0.273922456086 -1415.60688761348 -0.023935336480 -1415.61781831875 -0.010930705267 -1415.61907937086 -0.001261052115 -1415.61925930953 -0.000179938672 -1415.61928486515 -0.000025555620 -1415.61929000674 -0.000005141584 -1415.61943732513 -0.000147318392 -1415.61943750219 -0.000000177065 -1415.61943766502 -0.000000162824 -1415.61943796390 -0.000000298882 -1415.61943798423 -0.000000020330 -1415.61943798469 -0.000000000459 -1415.61943798479 -0.000000000103 -1415.61943798478 0.000000000012 -1415.61943798478 -0.000000000003 -1415.61943798 20 1.410007185869e+03 -6.401298418028e+03 2.039637731466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605099. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.88D+02 1.58D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.39D+02 2.14D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.01D-01 7.67D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.85D-04 1.17D-03. 70 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.09D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.30D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.26D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.174 -8.434 215.337 24.381 -3.297 166.672 485.102 -25.200 464.643 44.559 -4.740 343.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9572.900S 2017-07-30T05:52:07.000+02:00 -88.09476 -88.09274 -9.93615 -9.93271 -9.92485 -9.92426 -9.92364 -9.92046 -9.91208 -9.91058 -9.91052 -9.90962 -9.90608 -9.90578 -9.89694 -9.88714 -9.88677 -9.88646 -7.69394 -7.69200 -5.71809 -5.71625 -5.71333 -5.71133 -5.70205 -5.70003 -0.79166 -0.78831 -0.72396 -0.71205 -0.71007 -0.70361 -0.66305 -0.64167 -0.62153 -0.61369 -0.61087 -0.59494 -0.52646 -0.52348 -0.51904 -0.51108 -0.44769 -0.44076 -0.43012 -0.42667 -0.39571 -0.39061 -0.38680 -0.37832 -0.36679 -0.36390 -0.36228 -0.36158 -0.35675 -0.35400 -0.34704 -0.34471 -0.33603 -0.32762 -0.32343 -0.31145 -0.30577 -0.30275 -0.30090 -0.28842 -0.28678 -0.23637 -0.21833 -0.21725 -0.21631 -0.20912 -0.19301 -0.11390 -0.04094 -0.03880 -0.03510 -0.02606 0.02439 0.03301 0.07947 0.09068 0.09385 0.09929 0.10509 0.10992 0.11260 0.11750 0.13106 0.13397 0.13927 0.14276 0.14449 0.14635 0.15216 0.15958 0.16204 0.16606 0.17237 0.17702 0.18175 0.18442 0.19588 0.20610 0.21212 0.22216 0.22265 0.23823 0.24065 0.24443 0.24859 0.26213 0.27444 0.27749 0.28285 0.29049 0.29540 0.30924 0.31620 0.32076 0.32547 0.33840 0.34192 0.34870 0.35683 0.35944 0.36759 0.36879 0.37403 0.38047 0.38348 0.38475 0.39579 0.40131 0.40301 0.41183 0.41939 0.42176 0.42683 0.43200 0.43658 0.44599 0.45359 0.45574 0.46934 0.47364 0.48492 0.50397 0.51213 0.52161 0.53560 0.54234 0.54637 0.56266 0.58839 0.59724 0.61400 0.61589 0.63198 0.63989 0.64159 0.65427 0.66759 0.67758 0.68319 0.71743 0.74112 0.74540 0.76890 0.77110 0.81094 0.83245 0.86652 0.89309 0.90897 0.91787 0.91988 0.93977 0.95150 0.96849 0.97657 0.99870 1.01339 1.01774 1.03854 1.08319 1.09545 1.09977 1.12883 1.13816 1.14384 1.15399 1.15984 1.16940 1.17707 1.19505 1.21505 1.22831 1.24818 1.25755 1.26112 1.30293 1.32258 1.38848 1.44604 1.45907 5.14713 5.15435 5.16104 5.19806 5.22171 5.22922 7.43805 7.49822 22.29228 22.30075 22.54246 22.55282 22.57605 22.58896 22.61737 22.63052 22.64612 22.66129 22.67075 22.68030 22.69231 22.69692 22.79379 22.80108 191.68044 191.73976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.054144 0.026572 0.340609 0.367381 -0.583658 -0.403737 0.554710 0.532925 -0.426144 -0.204225 -0.793427 -0.434578 -0.438913 -0.807022 -0.227424 -0.213155 -0.811861 -0.808825 0.234109 0.261358 0.236594 0.236810 0.241638 0.221055 0.253354 0.228307 0.229034 0.230144 0.232213 0.227736 0.251026 0.252244 0.218635 0.242238 0.264090 0.216044 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 S S C C C C C C C C C C C C C C C C 0.054144 0.026572 0.340609 0.367381 -0.583658 -0.403737 0.554710 0.532925 -0.192035 0.057133 -0.077380 -0.197984 -0.202104 -0.119537 0.004789 0.014581 -0.089956 -0.086453 0.00000 3.13126077e-01 1.30332714e+00 -9.92808999e-02 2.62173510e+02 -8.43395219e+00 2.15337143e+02 2.43809846e+01 -3.29701591e+00 1.66672420e+02 -24.9507 -9.8520 -5.8344 -0.0027 0.0006 0.0009 14.8689 25.9838 30.6705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.1575 24.1390 30.0641 41.8773 73.1580 74.8399 108.7786 120.7006 142.6031 144.4677 160.9393 218.1946 219.1204 243.1922 251.7004 258.4084 279.7300 297.5066 328.6340 367.9724 377.8175 397.4044 447.0257 449.8850 505.2319 507.6191 513.6754 521.9659 524.1675 535.6800 570.1615 602.4800 717.4955 732.2432 754.5163 782.4018 786.4149 788.4654 822.5223 898.4127 908.2226 913.3249 978.7410 981.4534 985.5077 988.4235 999.6255 1016.6870 1027.0598 1034.6901 1045.9387 1047.2549 1053.9679 1080.6651 1109.7797 1138.9377 1176.7034 1180.8669 1207.0969 1250.8659 1256.1843 1262.3988 1355.9319 1359.0133 1392.0536 1397.9119 1400.1342 1402.1503 1405.2368 1411.5027 1441.5582 1444.0743 1454.7705 1460.5360 1461.2447 1464.3765 1474.7872 1476.4236 1478.6807 1479.7278 1569.3314 1580.8676 1586.6250 1593.7521 2972.6750 2975.6344 2979.6588 2986.7141 3044.5080 3048.9643 3060.1076 3070.2080 3085.3023 3089.6186 3091.6754 3107.7173 3120.5917 3122.7869 3132.0744 3145.2538 3154.6188 3167.1714 3.3187 4.0775 3.7651 1.7463 5.1606 2.1334 2.5242 1.0961 2.6602 1.2285 1.1183 3.1038 2.7698 5.5314 5.7721 3.4549 3.7185 3.4226 2.6976 12.0727 8.6302 6.6111 3.0137 2.9579 3.9120 3.5971 3.8182 4.3195 3.5826 3.9727 4.9312 5.5120 2.5327 3.6200 6.0149 1.2083 2.8770 1.7518 3.9022 1.3063 2.8137 1.3387 1.3468 1.3472 1.4807 1.4331 1.8676 7.2284 1.4354 1.7048 1.5801 1.5478 1.6367 2.0459 1.6439 2.0483 1.1608 1.6494 2.0556 1.6437 1.8806 3.6983 7.6556 6.7910 1.2457 1.4762 1.4491 1.5449 1.2395 2.0219 2.8769 1.8356 1.0792 1.0644 1.0632 1.1825 1.1499 1.0755 1.1918 1.0783 6.1557 7.2783 5.1589 6.0050 1.0375 1.0396 1.0377 1.0368 1.0967 1.0967 1.0953 1.0969 1.0986 1.1001 1.1002 1.0963 1.0856 1.0877 1.0919 1.0912 1.0996 1.0988 0.0001 0.0014 0.0020 0.0018 0.0163 0.0070 0.0176 0.0094 0.0319 0.0151 0.0171 0.0871 0.0784 0.1927 0.2155 0.1359 0.1714 0.1785 0.1717 0.9631 0.7258 0.6152 0.3548 0.3527 0.5883 0.5461 0.5936 0.6934 0.5800 0.6717 0.9445 1.1788 0.7682 1.1436 2.0175 0.4358 1.0483 0.6417 1.5555 0.6212 1.3675 0.6579 0.7601 0.7646 0.8473 0.8249 1.0995 4.4021 0.8921 1.0753 1.0185 1.0001 1.0712 1.4077 1.1929 1.5654 0.9470 1.3551 1.7647 1.5152 1.7484 3.4726 8.2928 7.3897 1.4222 1.6996 1.6737 1.7895 1.4421 2.3734 3.5224 2.2553 1.3456 1.3378 1.3376 1.4941 1.4735 1.3812 1.5353 1.3910 8.9321 10.7170 7.6516 8.9868 5.4015 5.4236 5.4282 5.4493 5.9894 6.0070 6.0428 6.0918 6.1617 6.1871 6.1959 6.2385 6.2284 6.2496 6.3107 6.3603 6.4471 6.4941 0.1246 0.0326 0.1573 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