Gaussian 09 GINC-KIMIK2034 CBGUSER 000076025 EM64L-G09RevD.01 9-Jun-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 386.32282199999986 0 1 AuxInfo=1/0/N:18,19,20,21,13,14,16,17,12,11,15,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,16.4,17.4,18.1,19.1/rA:39SSS1S1P4P4OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;;s1s11;s11;s11;s2;s13s15;s14s15;s7;s8;s9;s10;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13762.inp" -scrdir="/scratch/" chk=000076025.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076025 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 32 32 32 32 31 31 16 16 16 16 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 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 5 12 6 15 5 6 7 8 9 10 18 19 20 21 12 13 14 22 23 16 24 17 25 16 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.1277 1.8041 2.1347 1.7822 1.9621 1.9641 1.6352 1.6353 1.6355 1.6355 1.418 1.4179 1.4182 1.4181 1.5039 1.3886 1.3885 1.0959 1.0956 1.3948 1.0866 1.3949 1.0864 1.3949 1.3949 1.0872 1.0873 1.0928 1.0929 1.0925 1.0928 1.0925 1.0929 1.0928 1.0926 1.0926 1.0926 1.093 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 12 12 13 1 1 1 11 11 22 11 11 16 11 11 17 2 2 16 13 13 15 14 14 15 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 15 3 7 8 7 8 8 4 9 10 9 10 10 18 19 20 21 13 14 14 11 22 23 22 23 23 16 24 24 17 25 25 16 17 17 15 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.4085 98.2367 118.6301 106.9599 106.8812 112.0224 112.2753 97.9392 118.0972 107.2573 107.2792 112.0716 112.07 98.0851 120.3812 120.3681 120.3496 120.3776 119.5505 119.5451 120.9044 112.1665 108.9289 109.1144 110.1822 110.0059 106.2594 119.5483 121.0585 119.3932 119.5449 121.0672 119.3878 120.0024 120.0042 119.9935 120.003 118.9257 121.0713 120.0059 118.9527 121.0414 109.6394 108.5225 111.1349 108.8163 109.8522 108.8278 109.7097 111.0571 108.5262 109.8741 108.7959 108.83 108.5309 109.5729 111.1741 108.8515 108.855 109.8102 111.2414 108.3788 109.8797 108.6423 110.0185 108.6159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 15 15 15 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 14 14 14 12 12 14 14 12 12 13 13 11 11 24 24 11 11 25 25 2 2 17 17 2 2 16 16 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 12 12 12 6 6 6 15 15 7 7 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 7 8 11 22 23 4 9 10 16 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 30 31 32 33 34 35 36 37 38 39 1 22 23 1 22 23 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 13 26 13 26 14 27 14 27 171.9045 44.0899 -60.0004 179.9984 57.7524 -57.8495 172.2686 -60.0047 44.5241 89.999 -89.9957 69.5637 -62.0204 179.9936 -69.5102 62.2042 179.9957 -69.0072 62.1504 179.9981 -170.9741 57.8518 -59.9971 82.5255 -158.7418 -39.1107 -80.431 41.2289 160.818 157.6303 -83.6278 37.9366 44.1045 163.4805 -77.9756 -89.9779 31.5526 148.3789 90.0007 -148.4688 -31.6425 179.9907 0.0312 0.0124 -179.9471 -179.9841 -0.0613 -0.0058 179.917 -0.0121 179.9264 179.9481 -0.1135 -0.0011 179.9521 -179.9252 0.028 -179.9893 0.0736 0.0053 -179.9318 179.996 0.0438 0.0013 -179.9509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 234 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 39 39 39 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= 17391 NPrTT= 81492 LenC2= 13154 LenP2D= 37150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.80D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00352 0.00571 0.00648 0.01067 0.01204 0.01446 0.01470 0.01632 0.01680 0.01987 0.02008 0.02169 0.02179 0.02211 0.02212 0.02227 0.02281 0.02426 0.02691 0.02812 0.03067 0.06561 0.06610 0.10196 0.10211 0.10270 0.10283 0.10710 0.10852 0.10863 0.10875 0.10928 0.11088 0.11425 0.11682 0.12950 0.13530 0.13905 0.14903 0.15886 0.15984 0.15991 0.15994 0.15999 0.16000 0.16004 0.16007 0.16024 0.16057 0.16099 0.16125 0.16269 0.16292 0.16541 0.16681 0.17095 0.17789 0.20238 0.21432 0.21942 0.22001 0.22283 0.22399 0.22997 0.24092 0.24238 0.24665 0.24942 0.25203 0.25393 0.25581 0.26716 0.27089 0.27539 0.29296 0.32096 0.34173 0.34232 0.34471 0.34483 0.34490 0.34496 0.34501 0.34506 0.34514 0.34518 0.34531 0.34550 0.34564 0.34999 0.35155 0.35202 0.35223 0.35478 0.39048 0.39093 0.41575 0.42546 0.42879 0.42972 0.43013 0.43103 0.44343 0.44988 0.45055 0.45995 0.46541 0.46936 0.48098 0.48923 RFO step: Lambda=-1.55895108D-07. 1 2 3 0.00255642 0.00000354 0.00000000 0.00000145 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 4.32842 3.66514 4.35810 3.47624 3.89916 3.90311 3.28760 3.28519 3.30132 3.27593 2.79683 2.79615 2.79252 2.80744 2.84689 2.68198 2.68543 2.07720 2.08080 2.66646 2.07150 2.66179 2.07127 2.67343 2.67550 2.06834 2.06590 2.08722 2.07840 2.09005 2.08796 2.09010 2.07825 2.07915 2.08934 2.08840 2.08487 2.07847 2.08886 1.70811 1.76847 2.00454 1.80643 1.81691 2.07466 2.07716 1.62807 2.02454 1.86586 1.72586 2.02252 2.07937 1.69634 2.04182 2.04076 2.06956 2.04502 2.10222 2.10727 2.07370 1.88941 1.86016 1.84397 1.96983 1.97536 1.91682 2.10745 2.08820 2.08753 2.11054 2.08517 2.08746 2.07462 2.10414 2.10250 2.08717 2.10490 2.09109 2.08490 2.11264 2.08559 1.93218 1.81992 1.93739 1.92800 1.91870 1.92587 1.93358 1.93685 1.82057 1.91897 1.92706 1.92501 1.82676 1.93621 1.93005 1.92945 1.92059 1.91915 1.92514 1.82325 1.92725 1.93028 1.93108 1.92429 3.11297 0.82347 -0.86864 -2.82459 1.33499 -0.70359 -3.00487 -0.71880 1.03295 1.88572 -1.32221 1.58740 -0.65971 -2.85705 -1.50561 0.75297 2.94840 -1.59792 0.68928 2.91203 -3.10190 0.97311 -1.20918 0.99590 3.06948 -1.14003 -0.98669 1.15020 -3.06023 -2.93432 -0.85303 1.28119 1.14343 -3.06510 -0.99645 -1.65920 0.39542 2.58611 1.48032 -2.74824 -0.55755 -3.14110 0.00196 0.00253 -3.13760 3.13137 -0.00648 -0.01226 3.13307 0.00846 -3.14060 -3.13460 -0.00047 0.01081 3.14070 -3.13452 -0.00464 3.06533 -0.06886 -0.00999 3.13901 -3.07375 0.07937 0.00044 -3.12963 -0.00002 -0.00005 0.00009 -0.00002 0.00002 0.00001 -0.00005 0.00001 0.00008 -0.00009 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00017 0.00046 0.00007 0.00004 0.00003 -0.00005 0.00009 0.00028 -0.00019 0.00009 0.00013 0.00009 0.00010 0.00007 -0.00005 0.00006 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00008 0.00009 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 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0.00006 -0.00003 -0.00010 -0.00002 -0.00009 0.00008 0.00009 0.00005 0.00006 -0.00012 -0.00007 -0.00005 0.00000 -0.00020 -0.00021 -0.00022 -0.00023 0.00021 0.00017 0.00024 0.00019 -0.00014 -0.00025 0.00039 -0.00010 0.00003 0.00000 -0.00012 0.00004 0.00018 -0.00024 -0.00005 -0.00001 -0.00004 -0.00006 0.00003 -0.00006 0.00003 0.00001 0.00002 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00018 -0.00015 -0.00003 0.00008 0.00004 0.00000 0.00001 -0.00011 0.00036 -0.00013 -0.00009 0.00004 -0.00016 -0.00012 0.00011 -0.00012 -0.00004 0.00005 -0.00003 0.00003 0.00001 0.00028 0.00010 -0.00005 -0.00019 -0.00004 -0.00008 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00003 -0.00014 0.00014 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00007 -0.00009 0.00002 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 0.00007 -0.00001 0.00003 0.00002 -0.00009 -0.00007 0.00006 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-0.00063 -0.00054 -0.00004 0.00005 0.00052 0.00055 -0.00009 -0.00006 4.32823 3.66472 4.35895 3.47620 3.89922 3.90313 3.28743 3.28531 3.30178 3.27551 2.79687 2.79626 2.79257 2.80748 2.84699 2.68187 2.68552 2.07720 2.08082 2.66657 2.07151 2.66174 2.07127 2.67334 2.67559 2.06832 2.06589 2.08720 2.07839 2.09003 2.08797 2.09009 2.07824 2.07916 2.08937 2.08835 2.08487 2.07844 2.08883 1.70815 1.76858 2.00441 1.80646 1.81687 2.07477 2.07725 1.62801 2.02519 1.86533 1.72551 2.02258 2.07924 1.69647 2.04208 2.04055 2.06945 2.04552 2.10233 2.10716 2.07369 1.88953 1.86033 1.84404 1.96972 1.97524 1.91674 2.10746 2.08825 2.08747 2.11055 2.08514 2.08749 2.07458 2.10415 2.10250 2.08718 2.10482 2.09117 2.08489 2.11268 2.08555 1.93217 1.81992 1.93734 1.92804 1.91869 1.92589 1.93349 1.93679 1.82062 1.91898 1.92702 1.92513 1.82678 1.93623 1.92992 1.92929 1.92075 1.91924 1.92511 1.82322 1.92719 1.93029 1.93111 1.92436 3.11219 0.82261 -0.86943 -2.82289 1.33667 -0.70194 -3.00404 -0.71784 1.03383 1.88664 -1.32189 1.58872 -0.65833 -2.85579 -1.50191 0.75653 2.95209 -1.59926 0.68840 2.91112 -3.10195 0.97259 -1.20981 0.99626 3.06989 -1.13962 -0.98817 1.14862 -3.06166 -2.93167 -0.85054 1.28371 1.14338 -3.06516 -0.99648 -1.66189 0.39296 2.58335 1.47794 -2.75040 -0.56001 -3.14076 0.00221 0.00256 -3.13765 3.13091 -0.00682 -0.01242 3.13304 0.00852 -3.14062 -3.13445 -0.00041 0.01100 3.14085 -3.13447 -0.00462 3.06470 -0.06940 -0.01003 3.13906 -3.07323 0.07991 0.00035 -3.12969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.008139 0.002556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 5 12 6 15 5 6 7 8 9 10 18 19 20 21 12 13 14 22 23 16 24 17 25 16 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.2905 1.9395 2.3062 1.8395 2.0633 2.0654 1.7397 1.7384 1.747 1.7335 1.48 1.4797 1.4777 1.4856 1.5065 1.4192 1.4211 1.0992 1.1011 1.411 1.0962 1.4086 1.0961 1.4147 1.4158 1.0945 1.0932 1.1045 1.0998 1.106 1.1049 1.106 1.0998 1.1002 1.1056 1.1051 1.1033 1.0999 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 12 12 13 1 1 1 11 11 22 11 11 16 11 11 17 2 2 16 13 13 15 14 14 15 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 15 3 7 8 7 8 8 4 9 10 9 10 10 18 19 20 21 13 14 14 11 22 23 22 23 23 16 24 24 17 25 25 16 17 17 15 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 97.8675 101.326 114.8517 103.501 104.1014 118.8691 119.0126 93.2817 115.9977 106.9058 98.8847 115.882 119.1389 97.193 116.9878 116.9271 118.577 117.171 120.4482 120.7374 118.8143 108.2555 106.5792 105.6519 112.8632 113.1799 109.8256 120.7482 119.6452 119.6066 120.9252 119.4717 119.6027 118.8667 120.5584 120.4646 119.5862 120.6018 119.8106 119.4561 121.0451 119.4954 110.7057 104.2736 111.0043 110.4661 109.9332 110.3443 110.786 110.9736 104.3112 109.9486 110.4121 110.2948 104.6655 110.9366 110.5838 110.5491 110.0417 109.9591 110.3023 104.4644 110.4232 110.5972 110.6427 110.2536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 15 15 15 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 14 14 14 12 12 14 14 12 12 13 13 11 11 24 24 11 11 25 25 2 2 17 17 2 2 16 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 5 5 12 12 12 6 6 6 15 15 7 7 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 7 8 11 22 23 4 9 10 16 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 30 31 32 33 34 35 36 37 38 39 1 22 23 1 22 23 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 13 26 13 26 14 27 14 178.3599 47.1815 -49.7692 -161.8373 76.4895 -40.3128 -172.1664 -41.1844 59.1835 108.0438 -75.7572 90.9515 -37.7984 -163.6969 -86.2652 43.142 168.9307 -91.554 39.4927 166.8471 -177.7259 55.7551 -69.2809 57.061 175.8683 -65.3191 -56.5329 65.9014 -175.3382 -168.1239 -48.875 73.4069 65.5139 -175.617 -57.0922 -95.0652 22.656 148.1733 84.8161 -157.4628 -31.9455 -179.9716 0.1125 0.1449 -179.771 179.4142 -0.3715 -0.7026 179.5117 0.4847 -179.9429 -179.5994 -0.027 0.6195 179.9489 -179.595 -0.2657 175.6303 -3.9455 -0.5724 179.8518 -176.1129 4.5473 0.0251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.32282199999986 AuxInfo=1/0/N:18,19,20,21,13,14,16,17,12,11,15,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,16.4,17.4,18.1,19.1/rA:39SSS1S1P4P4OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;;s1s11;s11;s11;s2;s13s15;s14s15;s7;s8;s9;s10;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.947541 0.000000 3.518198 10.435136 0.000000 8.953141 3.516197 12.129754 0.000000 2.127679 8.969826 1.962135 11.080195 0.000000 7.063031 2.134653 10.337442 1.964095 9.188221 0.000000 3.038225 9.265795 2.988338 11.646472 1.635230 9.745740 0.000000 3.036776 9.353620 2.992786 11.691585 1.635309 9.757438 2.467168 0.000000 6.570239 3.050059 9.729064 2.991063 8.661928 1.635460 9.457061 9.088425 0.000000 6.210637 3.050515 9.306274 2.991078 8.310603 1.635513 8.833606 9.115959 2.470228 0.000000 2.750315 4.559294 6.211401 7.255393 4.526197 5.303931 4.771469 4.904738 5.144419 4.844253 0.000000 1.804133 6.063243 4.950252 8.662755 3.133967 6.710095 3.327905 3.500048 6.422073 6.103658 1.503949 0.000000 3.533173 4.058416 6.966551 6.779345 5.319747 4.836960 5.803300 5.395928 4.407338 4.773983 1.388630 2.500028 0.000000 3.533251 4.058511 6.882007 6.695885 5.319735 4.837077 5.330899 5.971874 5.095253 4.183369 1.388514 2.499862 2.415962 0.000000 5.235330 1.782158 8.744136 4.812324 7.215735 2.970328 7.499706 7.599059 3.326016 3.145180 2.777136 4.281086 2.415989 2.416070 0.000000 4.736340 2.758237 8.218292 5.579878 6.644066 3.698804 7.104594 6.783730 3.416387 3.994496 2.405034 3.781733 1.394817 2.789733 1.394885 0.000000 4.736386 2.758236 8.146754 5.478002 6.644080 3.698765 6.724305 7.250289 4.266973 3.265632 2.404965 3.781655 2.789646 1.394902 1.394854 2.415905 0.000000 3.569116 9.371616 3.500527 11.614901 2.651429 9.789917 1.417988 3.837901 9.696061 8.712618 5.129688 3.891125 6.351389 5.327040 7.670290 7.526980 6.685321 0.000000 3.566386 9.552254 3.508055 11.709210 2.651281 9.814230 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4.034053 5.603222 6.490042 7.902883 6.966693 7.702023 5.728156 1.106033 9.577561 10.751782 3.422386 4.457317 4.990297 6.626726 7.445040 8.632168 5.934914 6.485647 6.007264 1.810521 0.000000 4.740881 10.656866 4.629919 13.572943 3.643600 11.584870 4.541097 2.050207 10.662290 11.337327 6.155461 4.767483 6.564278 7.310275 8.871819 7.963841 8.590355 5.936377 1.099761 11.068863 12.032340 4.031462 4.867902 5.959776 7.339512 8.468955 9.492745 6.114841 6.473509 6.500005 1.810491 1.810133 0.000000 6.826356 4.950507 9.862820 4.524263 9.082834 3.660701 9.796629 9.799250 2.053655 4.609982 6.163892 7.211217 5.487012 6.214527 4.901894 4.809470 5.640302 10.115649 10.019210 1.100238 4.843237 7.616320 8.103061 5.809749 6.990358 4.623675 6.050243 10.743318 10.779889 9.265983 10.591819 9.127101 10.714679 0.000000 8.231979 4.516912 11.422646 3.023354 10.510448 2.944807 11.028960 11.205769 2.138640 4.307402 7.092409 8.341089 6.362993 6.914489 5.140447 5.346462 6.005763 11.280959 11.533260 1.105629 4.596560 8.785761 9.158843 6.818985 7.714270 5.035356 6.201339 11.990793 11.830027 10.390665 12.174451 10.676399 12.174221 1.812985 0.000000 7.163441 3.764064 10.548914 3.951415 9.449104 3.133353 10.007342 9.924579 2.133860 4.538232 5.831784 7.065117 4.880469 5.926666 4.053467 3.880019 5.148729 10.464402 10.190411 1.105135 5.253847 7.358558 7.962456 5.203216 6.867992 3.395460 5.628206 11.224665 11.006225 9.687588 10.915340 9.314039 10.736605 1.806998 1.810499 0.000000 6.949926 4.937841 9.595982 4.115812 8.893373 3.033520 9.022621 10.080272 2.808394 2.135814 6.260976 7.328426 6.417432 5.431180 4.932199 5.813900 4.709412 8.751019 10.809248 3.995012 1.103264 8.205650 7.750504 7.270558 5.663006 6.298689 4.362863 9.382320 9.208509 7.693421 11.293818 10.239566 11.626486 4.145539 4.202310 4.896106 0.000000 7.353242 5.102727 9.876432 4.704566 9.064638 3.647025 8.847753 10.285368 4.100496 2.057453 6.440597 7.492284 6.858918 5.298082 5.130355 6.288550 4.535832 8.386754 11.220226 5.465178 1.099876 8.472923 7.673311 7.849475 5.279568 6.941546 3.818512 9.072389 8.651280 7.327750 11.723935 10.802842 12.000062 5.782989 5.671615 6.212885 1.811269 0.000000 8.478659 4.951875 11.225524 3.282666 10.398260 2.967679 10.334451 11.524856 3.638008 2.138936 7.370084 8.580543 7.463055 6.373300 5.513831 6.620238 5.365726 10.007383 12.337115 4.732212 1.105377 9.459786 8.922819 8.392227 6.604776 7.017406 4.750607 10.706986 10.316442 8.957553 12.884627 11.796621 13.095074 5.200001 4.600766 5.559552 1.816290 1.809235 0.000000 0.4088504 0.0623278 0.0606881 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= 266 267 267 267 267 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 81492 LenC2= 12852 LenP2D= 35990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.06D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 263 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3003.53446572207 -3003.46683448595 0.067631236123 -3004.03925306633 -0.572418580379 -3004.05356025635 -0.014307190020 -3004.10702413619 -0.053463879842 -3004.11092785645 -0.003903720257 -3004.11144421820 -0.000516361752 -3004.11150147716 -0.000057258960 -3004.11150657349 -0.000005096334 -3004.11194705955 -0.000440486054 -3004.11194936456 -0.000002305011 -3004.11194882037 0.000000544190 -3004.11194978933 -0.000000968967 -3004.11194981790 -0.000000028563 -3004.11194981926 -0.000000001362 -3004.11194981940 -0.000000000146 -3004.11194981946 -0.000000000058 -3004.11194981950 -0.000000000035 -3004.11194982 18 2.996677274029e+03 -1.238810747899e+04 3.748524807771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. -3.20670118e-01 -4.53570672e-01 9.98921304e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 15 15 8 8 8 8 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 0.035810408 -0.015188508 -0.043615390 0.014530595 0.017739156 0.031280997 -0.013926566 -0.012763055 -0.047412041 0.050872395 0.003930543 -0.004724521 -0.010968641 -0.006145237 -0.022220866 0.028825253 0.013405378 -0.008689293 -0.009060202 0.018314430 0.047890399 -0.009630133 0.006218864 0.051000230 -0.040055298 -0.029969971 -0.009939791 -0.038899717 0.031872713 0.008436078 -0.029344128 -0.004076614 -0.006922193 -0.002344565 0.014802538 0.039359128 0.006671118 -0.011191830 0.005385452 0.006800530 0.011612199 -0.003679885 -0.009588957 -0.001190186 0.000202188 0.001585715 -0.012958434 0.006396777 0.001628366 0.015470126 -0.004133962 -0.002024671 0.020920981 -0.011080138 -0.000912964 -0.023524488 -0.000130055 0.007846244 -0.021328142 0.007804197 -0.001145369 -0.006516285 -0.027581186 -0.002108586 -0.003442353 0.002927497 -0.002445985 0.004462213 -0.000493580 -0.003946483 -0.004235063 0.001156006 -0.004023899 0.003739653 -0.002212273 0.004978096 -0.002576286 0.001759900 0.005080253 0.002227314 -0.001086154 -0.004379949 0.001765369 -0.007126691 -0.000822467 0.001726425 0.006024618 0.008552544 0.002487696 -0.007044669 -0.004293199 -0.004794297 -0.005740322 0.008950115 -0.004873517 -0.004447857 -0.000842313 0.001485024 0.006015408 -0.005569559 -0.002559489 -0.001036563 0.008084173 -0.003178477 -0.001387406 0.003712303 0.001330111 0.009828001 0.000212523 -0.007989747 -0.001493092 -0.005373635 0.003669914 0.001282370 0.007566656 0.001321331 -0.004551317 0.051000230 0.015952647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3004.18413724555 -3004.18416347158 -0.000026226026 -3004.18416112694 0.000002344645 -3004.18416398213 -0.000002855199 -3004.18416399877 -0.000000016639 -3004.18416402512 -0.000000026352 -3004.18416402579 -0.000000000670 -3004.18416402582 -0.000000000024 -3004.18416402592 -0.000000000099 -3004.18416403 9 2.994167479374e+03 -1.217546355620e+04 3.644530256879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111799 -88.107927 -88.073429 -88.069904 -76.500557 -76.495819 -18.810048 -18.808798 -18.805159 -18.804202 -9.961616 -9.960831 -9.957481 -9.956717 -9.955550 -9.948652 -9.942876 -9.930506 -9.928094 -9.926634 -9.926288 -7.712135 -7.707771 -7.673932 -7.670390 -6.471295 -6.466458 -5.735732 -5.731323 -5.731063 -5.726714 -5.720862 -5.716955 -5.700314 -5.696698 -5.686834 -5.686167 -5.683151 -5.682860 -4.688092 -4.687312 -4.686530 -4.683015 -4.682721 -4.681744 -0.973426 -0.967870 -0.942352 -0.935528 -0.807292 -0.753970 -0.722585 -0.706047 -0.697461 -0.686780 -0.652824 -0.648449 -0.643408 -0.633905 -0.632782 -0.595944 -0.571081 -0.540263 -0.527066 -0.524475 -0.467587 -0.462678 -0.459934 -0.443518 -0.440848 -0.435127 -0.422004 -0.418713 -0.417111 -0.413207 -0.408837 -0.407046 -0.399073 -0.397230 -0.394796 -0.392181 -0.382665 -0.376691 -0.364220 -0.360558 -0.338892 -0.324548 -0.322346 -0.318884 -0.316871 -0.303390 -0.298399 -0.298163 -0.263354 -0.260852 -0.259863 -0.257619 -0.248123 -0.245982 -0.234287 -0.232298 -0.221747 -0.219660 -0.217917 -0.214213 -0.119834 -0.109139 -0.067627 -0.058276 -0.043723 -0.037298 -0.033349 -0.031179 -0.016380 -0.012456 0.014013 0.024805 0.065497 0.066781 0.071147 0.074897 0.081394 0.090846 0.095391 0.104215 0.108280 0.116258 0.118998 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74116 1.22717 0.97978 1.00743 1.08646 0.90578 1.78979 1.80479 1.79744 0.21316 0.21071 0.21161 0.57016 0.76988 0.67911 0.53889 0.82983 0.61503 0.74114 1.22720 0.97965 1.00664 1.08456 0.91674 1.79102 1.80894 1.79294 0.21196 0.20970 0.21248 0.60537 0.82778 0.61380 0.34217 0.92239 0.62853 0.74115 1.22721 0.97901 1.00902 1.08330 0.93094 1.79971 1.80146 1.79163 0.21182 0.21146 0.21278 0.70016 0.72232 0.60110 0.76943 0.85074 0.58959 0.74114 1.22721 0.97897 1.00908 1.08307 0.92937 1.78423 1.80470 1.80390 0.21381 0.21099 0.21127 0.50922 0.76310 0.75098 0.38956 0.92368 0.90124 0.74239 1.22708 0.95677 1.02474 1.01446 0.61450 1.82964 1.82763 1.82891 0.16511 0.16627 0.16455 0.55185 0.52326 0.55951 0.50978 0.35903 0.32977 0.74241 1.22705 0.95705 1.02443 1.02336 0.60718 1.83032 1.82657 1.82882 0.16319 0.16702 0.16612 0.58990 0.50288 0.53140 0.34565 0.37299 0.48417 1.13249 0.85932 0.94544 0.95350 1.31652 0.96640 1.09519 0.52112 0.28830 0.38481 1.13250 0.85931 0.94629 0.95410 1.26387 1.05903 1.05407 0.46933 0.33375 0.38298 1.13250 0.85933 0.94543 0.94745 1.17325 0.95311 1.25051 0.45668 0.23414 0.50609 1.13250 0.85932 0.94618 0.94878 1.21839 1.18215 0.97786 0.47715 0.47494 0.24861 1.17441 0.81402 0.75627 0.39096 0.89044 0.86850 0.81800 -0.19878 -0.08876 0.06440 1.17434 0.81408 0.71443 0.88779 0.89879 0.92101 0.82063 0.08971 0.29214 0.19616 1.17440 0.81405 0.75481 0.54367 0.91526 0.87489 0.81792 0.07244 0.19027 0.20847 1.17440 0.81401 0.75480 0.55079 0.92191 0.87036 0.81550 0.08112 0.15967 0.20954 1.17445 0.81402 0.74294 0.62587 0.81668 0.89182 0.85257 0.00644 0.11826 0.18444 1.17442 0.81403 0.75798 0.52815 0.92270 0.86425 0.81479 0.00351 0.13218 0.20772 1.17443 0.81402 0.76087 0.51869 0.91610 0.87803 0.80710 -0.08719 0.19612 0.16297 1.17439 0.81442 0.75036 0.66848 0.97626 0.85606 0.79068 0.19528 0.15002 0.10616 1.17438 0.81442 0.75019 0.66865 0.94642 0.71152 0.96593 0.18151 0.06237 0.20592 1.17438 0.81442 0.75083 0.66740 0.95014 0.71247 0.96114 0.18469 0.06740 0.19422 1.17439 0.81440 0.75145 0.66950 0.97779 0.98335 0.65877 0.19267 0.20520 0.04473 0.51023 0.20009 0.50472 0.18376 0.51472 0.24417 0.51441 0.24559 0.51340 0.23294 0.51063 0.21883 0.50848 0.24101 0.51116 0.24014 0.51080 0.25832 0.50856 0.24323 0.51073 0.25839 0.51113 0.23961 0.51111 0.24242 0.50752 0.24757 0.51194 0.25821 0.51056 0.24110 0.51161 0.24565 0.50934 0.25193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S S S P P O O O O 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 0.021817 0.077023 -0.232818 -0.235525 0.604759 0.609476 -0.463099 -0.455242 -0.458486 -0.465889 0.510543 -0.809091 -0.366187 -0.352108 -0.227513 -0.219747 -0.141130 -0.482100 -0.481313 -0.477086 -0.472246 0.289681 0.311520 0.241102 0.240003 0.253666 0.270536 0.250508 0.248702 0.230874 0.248204 0.230876 0.249256 0.246472 0.244907 0.229846 0.248344 0.242743 0.238723 0.00000 -7.34541215e-01 -4.63288916e-01 1.33289692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8670 -1.1776 0.3388 2.2332 -204.2324 -155.1445 -163.9649 -11.1352 -15.3818 -17.2931 -29.7851 19.3028 10.4823 -11.1352 -15.3818 -17.2931 -215.8097 54.3354 27.9717 -34.2821 -40.1165 35.8116 11.0935 27.4422 12.8579 42.1118 -21240.1379 -1522.4062 -2029.9782 -639.9019 -543.4426 -672.2505 -6.1510 -331.5890 -57.0323 -3141.7039 -3492.8693 -580.0311 -321.9580 -110.3169 -174.7844 0 -3004.184164 6.667E-9 2.912E-5 -22.144521,14.3511614,7.7933596,-8.2787432,-11.4359855,-12.8570047 C01 [X(C11H18O4P2S4)] -0.7345412 -0.4632889 0.1332897 @ -0.000017899 0.000016242 0.000035714 -0.000079609 0.000012931 0.000099510 -0.000005978 0.000000142 -0.000026186 0.000003740 0.000006780 -0.000016669 0.000050637 0.000040806 0.000022654 0.000052803 0.000097279 -0.000080415 0.000045442 -0.000037728 -0.000020836 -0.000075570 0.000020643 -0.000003467 -0.000066294 -0.000076354 -0.000020944 0.000066747 -0.000060974 0.000033998 0.000016278 -0.000020234 0.000033541 -0.000019234 -0.000045686 -0.000077943 -0.000048819 0.000006728 -0.000007794 0.000020187 0.000003444 -0.000012655 0.000034541 0.000005943 -0.000042237 0.000035671 0.000002386 0.000011020 -0.000031555 0.000008409 0.000013064 -0.000021665 -0.000011151 0.000031547 0.000040346 -0.000010142 0.000002382 0.000023636 0.000015959 -0.000013081 -0.000019273 0.000013919 0.000018994 0.000010699 -0.000002247 0.000008173 -0.000005398 0.000002711 0.000009951 0.000002008 -0.000007112 -0.000001841 -0.000003773 -0.000004454 0.000002900 -0.000004772 -0.000001065 -0.000005425 0.000006620 -0.000005910 0.000011990 -0.000002573 0.000001402 -0.000004492 -0.000003785 0.000003638 0.000004228 -0.000002232 0.000002481 0.000008573 -0.000002478 -0.000000913 -0.000007846 0.000002151 -0.000005532 -0.000015481 0.000001853 -0.000009217 0.000001343 -0.000014894 0.000007601 -0.000004472 -0.000001667 0.000012425 -0.000002480 0.000005493 -0.000004267 0.000001920 0.000001101 0.000006374 0.000004341 0.000004233 0.000007459 0.000007064 0.000003282 0.000007284 0.000001356 386.32282199999986 AuxInfo=1/0/N:13,14,16,17,12,11,15,1,2;18,19,7,8,5,3;20,21,9,10,6,4/E:(1,2)(3,4);2*(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1s11;s11;s11;s2;s13s15;s14s15;s7;s8;s9;s10;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000076025 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H18O4P2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.32282199999986 0 1 AuxInfo=1/0/N:13,14,16,17,12,11,15,1,2;18,19,7,8,5,3;20,21,9,10,6,4/E:(1,2)(3,4);2*(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1s11;s11;s11;s2;s13s15;s14s15;s7;s8;s9;s10;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7000.inp" -scrdir="/scratch/" chk=000076025-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 000076025 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 32 32 32 32 31 31 16 16 16 16 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 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 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| 0.000716 0.000089 0.128683 0.027250 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.964654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2532.5816767036 294 648 294 105 105 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.32282199999986 AuxInfo=1/0/N:13,14,16,17,12,11,15,1,2;18,19,7,8,5,3;20,21,9,10,6,4/E:(1,2)(3,4);2*(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1s11;s11;s11;s2;s13s15;s14s15;s7;s8;s9;s10;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.067274 0.000000 3.671004 10.647183 0.000000 9.430343 3.709511 12.735498 0.000000 2.290503 9.101897 2.063345 11.604586 0.000000 7.406917 2.306208 10.755860 2.065434 9.560191 0.000000 3.183340 8.989291 3.278760 11.680975 1.739722 9.623598 0.000000 3.195137 9.515556 3.280093 12.351038 1.738447 10.306752 2.528853 0.000000 6.453241 3.273187 9.717079 3.235449 8.696734 1.746983 9.053852 9.480954 0.000000 6.906147 3.091716 9.998796 3.279960 8.880095 1.733549 8.754369 9.822975 2.610661 0.000000 2.803902 4.672368 6.334333 7.703731 4.559517 5.675347 4.567995 4.850040 5.225943 5.389187 0.000000 1.939512 6.178368 5.109395 9.142626 3.197547 7.098119 3.302906 3.350718 6.499247 6.698399 1.506508 0.000000 3.648973 4.127921 7.273463 7.211882 5.565159 5.299375 5.815958 5.631037 4.765539 5.461227 1.419246 2.539849 0.000000 3.541992 4.141797 6.855341 7.044553 5.191575 5.010128 4.866332 5.774424 4.876465 4.391690 1.421067 2.545072 2.444957 0.000000 5.285028 1.839544 8.882329 5.108753 7.281531 3.220069 7.206810 7.679469 3.404862 3.411328 2.835174 4.341672 2.442053 2.439252 0.000000 4.829523 2.810360 8.498159 5.956670 6.858907 4.151780 7.024747 7.027427 3.858981 4.604506 2.460282 3.839396 1.411031 2.825759 1.414718 0.000000 4.752499 2.834915 8.144278 5.760369 6.558966 3.783798 6.256173 7.142242 4.007929 3.268839 2.461881 3.842220 2.829249 1.408561 1.415813 2.457029 0.000000 3.934067 9.314775 3.584654 11.734291 2.748454 9.721991 1.480018 3.930654 9.239398 8.626642 5.282483 4.286188 6.637095 5.208442 7.629001 7.693928 6.495324 0.000000 3.885117 10.244488 3.625662 12.982896 2.746153 10.984959 3.942735 1.479659 9.991894 10.669460 5.692987 4.283927 6.194533 6.792496 8.436804 7.594820 8.091861 5.263679 0.000000 7.166270 4.058403 10.406430 3.560098 9.451222 2.775864 10.003341 10.111827 1.477741 4.015305 6.068014 7.278535 5.330203 5.992892 4.335431 4.407359 5.203559 10.318166 10.431384 0.000000 7.400137 4.540869 10.145479 3.741445 9.296712 2.750346 9.234822 10.435622 3.170275 1.485632 6.372738 7.531869 6.566765 5.370565 4.763631 5.851337 4.471299 8.924406 11.266495 4.465530 0.000000 2.487291 6.669643 5.353602 9.751183 3.424763 7.749584 3.741778 3.028967 7.092695 7.537331 2.182801 1.099209 2.696848 3.446467 4.873357 4.093173 4.622291 4.956247 3.724238 7.703398 8.436439 0.000000 2.475174 6.682551 5.011176 9.707361 3.017705 7.654424 2.557417 3.217078 7.218706 7.056699 2.188129 1.101109 3.420107 2.743556 4.880694 4.606783 4.124570 3.503833 4.436772 8.126052 7.860332 1.800473 0.000000 3.747932 4.981754 7.214244 7.974810 5.534872 6.141201 6.007991 5.343871 5.439621 6.445509 2.180583 2.746774 1.096191 3.440011 3.434405 2.172780 3.925438 7.007603 5.674405 5.764484 7.509608 2.474917 3.735469 0.000000 3.554995 5.004522 6.439582 7.705612 4.841312 5.694076 4.245194 5.605128 5.610967 4.776444 2.180238 2.751485 3.438416 1.096067 3.432229 3.921811 2.170416 4.356367 6.778538 6.823411 5.568011 3.780316 2.553614 4.346375 0.000000 5.642721 2.923957 9.293523 5.846357 7.694135 4.289791 7.978128 7.745748 3.960009 5.113895 3.454001 4.720384 2.182059 3.920243 2.176913 1.094517 3.445804 8.715613 8.159107 4.156205 6.365704 4.795938 5.555956 2.509804 5.016287 0.000000 5.525599 2.959349 8.716194 5.477977 7.219064 3.628098 6.757406 7.932333 4.202647 2.738727 3.457075 4.726800 3.922379 2.183452 2.173433 3.442221 1.093228 6.778725 8.966187 5.539788 3.906281 5.583997 4.844259 5.018554 2.513849 4.340485 0.000000 4.504233 10.292034 3.132719 12.566936 2.967267 10.570250 2.136899 4.219024 9.990277 9.451999 6.225852 5.158473 7.539517 6.209508 8.602462 8.628262 7.488652 1.104507 5.393254 11.031349 9.629490 5.750659 4.465722 7.840980 5.377513 9.628151 7.764411 0.000000 4.762629 9.493888 4.608330 12.039409 3.645646 10.047560 2.050067 4.530201 9.741763 8.894236 5.640473 4.731945 7.029599 5.430126 7.867016 8.029079 6.664604 1.099842 5.943446 10.888519 9.257488 5.390304 3.781165 7.462150 4.496646 9.075042 6.854759 1.810827 0.000000 3.578600 8.588858 3.826111 10.802254 3.039719 8.817868 2.141765 4.454015 8.338477 7.660385 4.843585 4.091355 6.209150 4.586502 6.962738 7.146164 5.786318 1.106005 5.733146 9.463733 7.878331 4.940057 3.445449 6.697145 3.697040 8.186854 5.997629 1.810006 1.810720 0.000000 4.427501 11.117705 3.160793 13.705007 2.962100 11.710148 4.267151 2.137887 10.646133 11.324452 6.561411 5.145351 7.123839 7.580240 9.304888 8.510104 8.897793 5.414074 1.104900 11.083234 11.807601 4.714043 5.238705 6.638699 7.478976 9.090918 9.726811 5.316197 6.162637 5.931543 0.000000 3.499793 9.669684 3.918796 12.289800 3.041774 10.336878 4.438479 2.141090 9.248141 10.150745 5.293709 4.034053 5.603223 6.490042 7.902883 6.966693 7.702024 5.728156 1.106033 9.577562 10.751782 3.422386 4.457317 4.990297 6.626726 7.445040 8.632169 5.934914 6.485647 6.007264 1.810522 0.000000 4.740881 10.656866 4.629919 13.572944 3.643600 11.584871 4.541097 2.050207 10.662290 11.337328 6.155461 4.767483 6.564278 7.310275 8.871820 7.963841 8.590355 5.936377 1.099761 11.068864 12.032340 4.031462 4.867902 5.959776 7.339512 8.468955 9.492745 6.114841 6.473508 6.500005 1.810492 1.810134 0.000000 6.826356 4.950507 9.862819 4.524263 9.082834 3.660701 9.796628 9.799250 2.053655 4.609982 6.163891 7.211217 5.487011 6.214526 4.901893 4.809469 5.640302 10.115649 10.019209 1.100237 4.843237 7.616319 8.103060 5.809748 6.990358 4.623674 6.050242 10.743318 10.779888 9.265982 10.591819 9.127100 10.714679 0.000000 8.231980 4.516912 11.422647 3.023354 10.510449 2.944807 11.028960 11.205770 2.138641 4.307403 7.092410 8.341089 6.362994 6.914489 5.140447 5.346463 6.005763 11.280960 11.533261 1.105630 4.596561 8.785761 9.158843 6.818986 7.714271 5.035356 6.201339 11.990794 11.830027 10.390666 12.174452 10.676400 12.174222 1.812985 0.000000 7.163442 3.764065 10.548914 3.951415 9.449104 3.133353 10.007342 9.924579 2.133861 4.538232 5.831784 7.065117 4.880469 5.926666 4.053467 3.880020 5.148730 10.464403 10.190411 1.105135 5.253847 7.358559 7.962456 5.203217 6.867993 3.395460 5.628206 11.224666 11.006225 9.687588 10.915340 9.314040 10.736606 1.806998 1.810499 0.000000 6.949927 4.937840 9.595982 4.115812 8.893373 3.033520 9.022621 10.080272 2.808393 2.135814 6.260975 7.328426 6.417432 5.431180 4.932200 5.813900 4.709412 8.751019 10.809248 3.995012 1.103264 8.205649 7.750503 7.270558 5.663006 6.298689 4.362863 9.382320 9.208508 7.693421 11.293818 10.239566 11.626486 4.145539 4.202310 4.896106 0.000000 7.353242 5.102727 9.876432 4.704566 9.064638 3.647025 8.847752 10.285367 4.100496 2.057453 6.440596 7.492283 6.858918 5.298081 5.130355 6.288550 4.535832 8.386754 11.220226 5.465178 1.099876 8.472923 7.673310 7.849475 5.279568 6.941546 3.818511 9.072389 8.651279 7.327750 11.723935 10.802842 12.000062 5.782989 5.671615 6.212885 1.811268 0.000000 8.478660 4.951875 11.225524 3.282666 10.398260 2.967679 10.334450 11.524856 3.638007 2.138936 7.370084 8.580543 7.463055 6.373300 5.513831 6.620238 5.365726 10.007383 12.337115 4.732212 1.105377 9.459785 8.922819 8.392227 6.604777 7.017406 4.750607 10.706986 10.316441 8.957553 12.884628 11.796621 13.095074 5.200000 4.600766 5.559552 1.816290 1.809236 0.000000 C11H18O4P2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.32282199999986 AuxInfo=1/0/N:13,14,16,17,12,11,15,1,2;18,19,7,8,5,3;20,21,9,10,6,4/E:(1,2)(3,4);2*(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1s11;s11;s11;s2;s13s15;s14s15;s7;s8;s9;s10;s12;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4088505 0.0623278 0.0606881 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= 17391 NPrTT= 81492 LenC2= 12851 LenP2D= 35989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.06D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 263 263 263 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3003.60892367193 -3003.08641055553 0.522513116400 -3003.96694424980 -0.880533694266 -3004.03839913507 -0.071454885270 -3004.16052970233 -0.122130567257 -3004.18198560109 -0.021455898760 -3004.18363352884 -0.001647927748 -3004.18389297539 -0.000259446559 -3004.18395242529 -0.000059449896 -3004.18395832260 -0.000005897309 -3004.18398127262 -0.000022950026 -3004.18398223910 -0.000000966480 -3004.18398134259 0.000000896511 -3004.18398422938 -0.000002886783 -3004.18398432137 -0.000000091991 -3004.18398432518 -0.000000003809 -3004.18398432564 -0.000000000462 -3004.18398432558 0.000000000054 -3004.18398432569 -0.000000000107 -3004.18398433 19 2.994168377982e+03 -1.217546598518e+04 3.644531946173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 1.19D+03 1.80D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 6.10D+02 5.56D+00. 117 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.83D+00 1.55D-01. 117 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.48D-03 3.61D-03. 95 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 3.90D-07 4.21D-05. 17 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 3.50D-11 4.45D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 6.73D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.314 7.039 232.335 5.277 1.900 202.550 823.706 28.721 478.024 1.237 48.904 420.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3812.500S Fri Jun 9 12:05:52 2017 -88.11179 -88.10792 -88.07344 -88.06982 -76.50056 -76.49577 -18.81006 -18.80880 -18.80514 -18.80420 -9.96162 -9.96084 -9.95748 -9.95672 -9.95556 -9.94864 -9.94287 -9.93049 -9.92809 -9.92663 -9.92628 -7.71213 -7.70776 -7.67394 -7.67032 -6.47130 -6.46642 -5.73572 -5.73131 -5.73105 -5.72670 -5.72085 -5.71694 -5.70032 -5.69663 -5.68684 -5.68617 -5.68308 -5.68278 -4.68809 -4.68731 -4.68653 -4.68298 -4.68268 -4.68171 -0.97343 -0.96787 -0.94236 -0.93553 -0.80729 -0.75396 -0.72258 -0.70604 -0.69746 -0.68677 -0.65283 -0.64843 -0.64340 -0.63391 -0.63278 -0.59594 -0.57107 -0.54026 -0.52707 -0.52447 -0.46758 -0.46268 -0.45993 -0.44351 -0.44085 -0.43512 -0.42201 -0.41871 -0.41711 -0.41321 -0.40884 -0.40705 -0.39907 -0.39723 -0.39479 -0.39218 -0.38266 -0.37668 -0.36421 -0.36055 -0.33889 -0.32454 -0.32234 -0.31889 -0.31686 -0.30338 -0.29840 -0.29815 -0.26335 -0.26085 -0.25986 -0.25762 -0.24811 -0.24598 -0.23429 -0.23228 -0.22173 -0.21966 -0.21786 -0.21419 -0.11982 -0.10914 -0.06762 -0.05827 -0.04373 -0.03727 -0.03332 -0.03118 -0.01637 -0.01244 0.01401 0.02481 0.06549 0.06678 0.07115 0.07490 0.08142 0.09084 0.09541 0.10422 0.10828 0.11625 0.11900 0.13413 0.13992 0.14846 0.15278 0.15823 0.16125 0.16545 0.16580 0.16680 0.16919 0.17161 0.17349 0.17704 0.19835 0.20414 0.21518 0.22124 0.22715 0.23332 0.23909 0.24135 0.24459 0.25028 0.25455 0.26313 0.28485 0.28527 0.29585 0.29717 0.29861 0.30459 0.31492 0.31558 0.32539 0.33697 0.34357 0.36590 0.36926 0.37195 0.38855 0.39141 0.40498 0.41021 0.41204 0.41435 0.41674 0.43409 0.43963 0.45411 0.47038 0.47610 0.48050 0.48566 0.49722 0.50962 0.53312 0.54718 0.55761 0.56319 0.56731 0.57018 0.58014 0.59232 0.60037 0.60216 0.60514 0.61350 0.62637 0.62889 0.63899 0.65699 0.65961 0.68188 0.69559 0.72224 0.72996 0.73977 0.75229 0.76269 0.76886 0.78208 0.79780 0.81502 0.82260 0.83438 0.85000 0.85760 0.86125 0.86926 0.88483 0.90566 0.92588 0.93434 0.94096 0.95587 0.96402 0.97224 0.99612 1.01016 1.02501 1.03452 1.04355 1.05432 1.05667 1.05951 1.07086 1.08186 1.08547 1.09876 1.12039 1.12598 1.15788 1.18608 1.20595 1.30163 1.33432 1.44520 1.49274 1.50713 1.59143 1.59461 4.58787 4.59976 4.61470 4.64359 4.67749 4.71336 5.10644 5.11307 5.11826 5.12221 5.12994 5.13318 5.13433 5.14569 5.17973 5.18602 5.21779 5.22773 6.21431 6.22210 7.27110 7.27165 7.32196 7.41998 22.29447 22.46972 22.47219 22.48134 22.48861 22.50269 22.55158 22.59429 22.64586 22.67725 22.76268 41.40737 41.41205 41.47112 41.47156 166.57311 166.58266 191.45800 191.45816 191.54606 191.66262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S S S P P O O O O 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 0.021843 0.076969 -0.232793 -0.235768 0.604726 0.610117 -0.463066 -0.455211 -0.458610 -0.465947 0.510492 -0.809114 -0.366154 -0.352110 -0.227597 -0.219691 -0.141206 -0.482170 -0.481365 -0.477003 -0.472356 0.289681 0.311544 0.241081 0.240015 0.253661 0.270553 0.250509 0.248705 0.230890 0.248214 0.230892 0.249277 0.246472 0.244859 0.229837 0.248355 0.242755 0.238713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S S P P O O O O C C C C C C C C C C C 0.021843 0.076969 -0.232793 -0.235768 0.604726 0.610117 -0.463066 -0.455211 -0.458610 -0.465947 0.510492 -0.207889 -0.125073 -0.112094 -0.227597 0.033970 0.129347 0.247934 0.247018 0.244164 0.257467 0.00000 7.59724319e-01 -2.50587819e-01 3.64335779e-01 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