Gaussian 09 GINC-KIMIK2032 CBGUSER 000210317 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.24129999999985 0 1 AuxInfo=1/0/N:8,10,9,12,11,14,13,15,16,17,7,3,4,5,6,1,2/E:(14,15)/CRV:14.1,15.1/rA:40SSOOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s10;s7s11;s12;s7;s3s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25959.inp" -scrdir="/scratch/" chk=000210317.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 2 17 4 5 6 16 39 40 13 15 32 9 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 16 30 31 17 33 34 35 36 37 38 2.0573 1.8223 1.6746 1.4243 1.4235 1.4356 0.9757 0.9721 1.4969 1.4971 1.027 1.5348 1.5346 1.1073 1.1074 1.5336 1.1076 1.1074 1.5347 1.1072 1.1075 1.5372 1.1094 1.1068 1.5323 1.1079 1.1076 1.1117 1.1132 1.5308 1.1064 1.1091 1.5274 1.114 1.1173 1.1039 1.1067 1.1139 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 4 4 5 16 2 13 13 15 9 9 9 10 10 18 8 8 8 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 7 7 7 11 11 28 12 12 12 16 16 30 7 7 7 17 17 33 3 3 3 14 14 35 1 1 1 15 15 37 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 4 5 6 5 6 6 39 40 15 32 32 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 16 30 31 30 31 31 17 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 103.4183 97.8522 109.5614 109.8621 105.8691 106.7053 123.7215 110.7089 117.2844 111.785 109.6295 109.3031 111.3693 109.8867 109.8408 109.8924 109.9195 105.7812 111.2705 109.8009 109.8378 109.9128 110.0193 105.8574 111.3623 109.8941 109.8943 109.9189 109.8502 105.77 110.9898 110.1944 110.0353 109.447 110.3437 105.6978 111.3583 109.7626 109.8232 109.8692 109.9927 105.889 109.1218 113.053 107.7129 110.208 109.8739 106.7933 111.2196 110.2804 110.4053 110.1682 109.1661 105.4399 106.8351 109.1103 113.0816 110.3042 111.1057 106.4166 110.6544 108.9413 102.4119 112.3847 112.402 109.5562 110.4371 106.3526 110.7067 110.6942 112.3947 105.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 17 17 17 2 2 2 1 5 6 39 39 39 15 15 15 32 32 32 13 13 13 32 32 32 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 12 12 12 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 17 17 17 4 4 4 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 5 6 15 37 38 40 40 40 14 35 36 11 28 29 11 28 29 17 33 34 17 33 34 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 7 28 29 7 28 29 7 28 29 16 30 31 16 30 31 16 30 31 3 35 36 3 35 36 3 35 36 1 37 38 1 37 38 1 37 38 61.899 171.8941 -49.0994 74.8913 -164.9528 -50.2441 129.5378 16.5471 -116.9169 59.8112 -64.2201 179.8105 -174.9835 -51.9672 65.7781 -53.6177 69.3987 -172.856 -164.1669 -44.9229 73.2924 74.2787 -166.4774 -48.2621 -179.9023 -57.9905 58.0259 58.0867 179.9986 -63.9851 -57.8887 64.0232 -179.9605 179.9654 57.9204 -58.0766 -58.0269 179.9281 63.9311 57.9973 -64.0477 179.9553 179.958 58.5539 -57.613 58.1111 -63.293 -179.4599 -58.0754 -179.4795 64.3536 179.9174 58.0283 -57.9957 -58.052 -179.9411 64.0349 57.9339 -63.9553 -179.9793 -176.1045 59.1973 -58.2172 -54.2629 -178.9611 63.6244 61.6456 -63.0526 179.5329 179.9773 57.4452 -58.677 -58.1954 179.2725 63.1503 57.9885 -64.5435 179.3342 175.0294 -62.9369 61.211 -62.374 59.6598 -176.1923 52.962 174.9957 -60.8564 174.1176 56.6048 -61.7115 55.6499 -61.8629 179.8208 -62.1137 -179.6265 62.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59077 LenC2= 8695 LenP2D= 26416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.38D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00228 0.00292 0.00307 0.00311 0.00320 0.00342 0.00356 0.00369 0.00399 0.00423 0.00477 0.01053 0.01220 0.01518 0.03428 0.03438 0.03447 0.03472 0.03525 0.03594 0.04176 0.04453 0.04562 0.04747 0.04776 0.04779 0.04784 0.04791 0.04810 0.04845 0.05331 0.05393 0.05679 0.05785 0.05870 0.08308 0.08345 0.08364 0.08397 0.08406 0.08409 0.08931 0.09109 0.09743 0.11677 0.11794 0.12166 0.12205 0.12239 0.12257 0.12260 0.12279 0.12310 0.12568 0.12807 0.12993 0.13995 0.14269 0.15753 0.16269 0.17185 0.18909 0.20347 0.21268 0.21876 0.21907 0.21911 0.21940 0.21978 0.22029 0.22105 0.22516 0.23520 0.23912 0.26068 0.26349 0.28784 0.28923 0.28992 0.28999 0.29098 0.29181 0.29481 0.30375 0.31421 0.32096 0.32259 0.32343 0.32520 0.32645 0.32696 0.32810 0.32824 0.32861 0.32865 0.32871 0.32881 0.32882 0.32897 0.32918 0.32923 0.32961 0.32993 0.33013 0.33209 0.34510 0.35280 0.40405 0.43464 0.52065 0.52231 0.54029 1.07010 RFO step: Lambda=-1.76147542D-08. 1 2 0.00044599 0.00000009 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4.71857 3.55075 3.54019 3.05171 3.04677 2.78337 1.87225 1.89339 2.78799 2.77893 1.94428 2.92015 2.91968 2.09779 2.09761 2.91940 2.09772 2.09726 2.92040 2.09795 2.09722 2.91231 2.09260 2.09923 2.92148 2.09750 2.09843 2.11255 2.09416 2.90877 2.10044 2.09302 2.90322 2.09169 2.10739 2.10245 2.08545 2.09165 2.09118 1.64480 1.74607 1.95457 1.91777 1.90015 1.77516 2.12265 1.89697 1.87066 2.05001 1.97514 1.98104 1.97596 1.90762 1.90671 1.90681 1.90792 1.85491 1.97051 1.90556 1.90745 1.90950 1.91140 1.85589 1.97455 1.90826 1.90845 1.90701 1.90696 1.85477 1.96722 1.92138 1.90394 1.89835 1.90851 1.86144 1.97435 1.90653 1.90563 1.90679 1.91249 1.85419 1.94395 1.95117 1.88200 1.90982 1.91552 1.85912 1.96602 1.90720 1.92028 1.90872 1.89586 1.86288 1.90051 1.88988 1.98474 1.91083 1.90515 1.87171 1.96993 1.93284 1.81715 1.92249 1.92996 1.88748 1.94795 1.85559 1.87605 1.94884 1.95334 1.87712 1.04166 3.05224 -0.81626 1.53232 -2.62191 -0.61580 1.46601 -0.58546 -2.84641 1.03381 -1.13081 3.12753 3.05294 -1.08762 0.95028 -0.86819 1.27443 -2.97086 -2.95176 -0.87540 1.20300 0.97189 3.04825 -1.15653 3.13119 -1.02396 0.99935 1.00141 3.12945 -1.13042 -1.02146 1.10658 3.12989 3.13132 1.00178 -1.02226 -1.02164 3.13201 1.10797 1.00146 -1.12807 3.13107 3.11549 0.99265 -1.04426 0.98967 -1.13317 3.11310 -1.03808 3.12226 1.08535 3.13378 1.00591 -1.01489 -1.01917 3.13615 1.11535 1.00334 -1.12452 3.13786 3.11967 0.95350 -1.08067 -1.02767 3.08934 1.05517 0.99883 -1.16734 3.08167 3.13627 1.01107 -1.02886 -1.01920 3.13879 1.09886 1.00558 -1.11961 3.12364 3.10105 -1.01183 1.07346 -1.05780 1.11251 -3.08539 0.96916 3.13946 -1.05843 3.07267 0.99840 -1.10706 1.00945 -1.06482 3.11291 -1.03453 -3.10880 1.06893 0.00002 -0.00001 0.00003 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00002 0.00002 0.00000 -0.00001 -0.00006 0.00002 0.00000 -0.00008 -0.00014 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00003 -0.00003 -0.00003 0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00006 0.00002 0.00006 0.00000 -0.00006 -0.00004 0.00001 0.00054 0.00055 0.00054 0.00019 0.00016 0.00018 0.00000 0.00002 0.00002 -0.00005 0.00002 -0.00003 -0.00010 -0.00002 -0.00008 -0.00034 -0.00034 -0.00043 -0.00029 -0.00029 -0.00038 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00013 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00007 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00020 0.00019 0.00020 0.00017 0.00015 0.00016 0.00020 0.00019 0.00020 0.00011 0.00012 0.00012 0.00012 0.00013 0.00013 0.00012 0.00013 0.00013 0.00007 0.00004 0.00005 0.00007 0.00004 0.00005 0.00007 0.00004 0.00005 -0.00031 -0.00032 -0.00037 -0.00031 -0.00032 -0.00037 -0.00026 -0.00027 -0.00032 4.71881 3.55068 3.54032 3.05170 3.04668 2.78340 1.87225 1.89340 2.78802 2.77891 1.94428 2.92015 2.91968 2.09779 2.09761 2.91941 2.09772 2.09726 2.92040 2.09795 2.09722 2.91229 2.09260 2.09923 2.92148 2.09751 2.09843 2.11255 2.09417 2.90875 2.10044 2.09301 2.90318 2.09170 2.10740 2.10245 2.08545 2.09166 2.09118 1.64474 1.74609 1.95459 1.91777 1.90014 1.77510 2.12267 1.89697 1.87058 2.04987 1.97517 1.98108 1.97596 1.90762 1.90670 1.90681 1.90793 1.85492 1.97050 1.90555 1.90746 1.90950 1.91141 1.85589 1.97455 1.90827 1.90844 1.90701 1.90696 1.85477 1.96723 1.92136 1.90391 1.89832 1.90855 1.86146 1.97435 1.90653 1.90562 1.90680 1.91248 1.85419 1.94398 1.95113 1.88200 1.90988 1.91549 1.85910 1.96602 1.90721 1.92027 1.90871 1.89588 1.86288 1.90060 1.88986 1.98471 1.91080 1.90518 1.87166 1.96992 1.93283 1.81716 1.92249 1.92997 1.88748 1.94791 1.85561 1.87600 1.94885 1.95340 1.87713 1.04161 3.05219 -0.81625 1.53286 -2.62136 -0.61527 1.46620 -0.58530 -2.84623 1.03381 -1.13079 3.12755 3.05289 -1.08760 0.95024 -0.86829 1.27441 -2.97094 -2.95210 -0.87574 1.20257 0.97160 3.04797 -1.15691 3.13119 -1.02396 0.99935 1.00142 3.12945 -1.13042 -1.02146 1.10657 3.12989 3.13120 1.00165 -1.02239 -1.02176 3.13188 1.10784 1.00135 -1.12820 3.13095 3.11542 0.99262 -1.04430 0.98961 -1.13319 3.11309 -1.03814 3.12224 1.08533 3.13376 1.00588 -1.01492 -1.01918 3.13613 1.11533 1.00332 -1.12455 3.13783 3.11988 0.95369 -1.08047 -1.02750 3.08949 1.05533 0.99903 -1.16715 3.08187 3.13638 1.01119 -1.02874 -1.01908 3.13891 1.09898 1.00570 -1.11949 3.12377 3.10112 -1.01179 1.07352 -1.05773 1.11255 -3.08533 0.96923 3.13951 -1.05838 3.07236 0.99808 -1.10743 1.00914 -1.06514 3.11254 -1.03479 -3.10907 1.06861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000007 0.001847 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 2 17 4 5 6 16 39 40 13 15 32 9 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 16 30 31 17 33 34 35 36 37 38 2.497 1.879 1.8734 1.6149 1.6123 1.4729 0.9908 1.0019 1.4753 1.4705 1.0289 1.5453 1.545 1.1101 1.11 1.5449 1.1101 1.1098 1.5454 1.1102 1.1098 1.5411 1.1074 1.1109 1.546 1.11 1.1104 1.1179 1.1082 1.5393 1.1115 1.1076 1.5363 1.1069 1.1152 1.1126 1.1036 1.1069 1.1066 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 4 4 5 16 2 13 13 15 9 9 9 10 10 18 8 8 8 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 7 7 7 11 11 28 12 12 12 16 16 30 7 7 7 17 17 33 3 3 3 14 14 35 1 1 1 15 15 37 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 4 5 6 5 6 6 39 40 15 32 32 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 16 30 31 30 31 31 17 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 94.2402 100.0423 111.9885 109.8803 108.8706 101.7091 121.6188 108.6885 107.1811 117.4571 113.1671 113.5051 113.2144 109.2985 109.2462 109.2522 109.3157 106.2787 112.9021 109.1803 109.289 109.4062 109.5151 106.3348 113.1334 109.3354 109.3461 109.2639 109.2607 106.2706 112.7134 110.0867 109.0876 108.7674 109.3495 106.6524 113.1219 109.2359 109.1845 109.2512 109.5773 106.2373 111.38 111.7937 107.8308 109.4244 109.751 106.5198 112.6448 109.2744 110.0237 109.3615 108.6251 106.7351 108.8911 108.2824 113.7171 109.4826 109.1568 107.241 112.8686 110.7438 104.1153 110.1506 110.5785 108.1445 111.6093 106.3173 107.49 111.6601 111.9183 107.5512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 17 17 17 2 2 2 1 5 6 39 39 39 15 15 15 32 32 32 13 13 13 32 32 32 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 12 12 12 30 30 30 31 31 31 7 7 7 33 33 33 34 34 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 17 17 17 4 4 4 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 5 6 15 37 38 40 40 40 14 35 36 11 28 29 11 28 29 17 33 34 17 33 34 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 7 28 29 7 28 29 7 28 29 16 30 31 16 30 31 16 30 31 3 35 36 3 35 36 3 35 36 1 37 38 1 37 38 1 37 59.683 174.8804 -46.7681 87.7954 -150.2243 -35.2829 83.9961 -33.5442 -163.0874 59.2329 -64.7908 179.1941 174.9207 -62.3161 54.4468 -49.7437 73.0195 -170.2176 -169.1237 -50.1568 68.9269 55.6852 174.6521 -66.2642 179.4038 -58.6685 57.2588 57.3767 179.3045 -64.7683 -58.5255 63.4022 179.3295 179.4116 57.398 -58.5711 -58.5355 179.4509 63.4818 57.3797 -64.6339 179.3969 178.5046 56.8745 -59.8319 56.7041 -64.926 178.3676 -59.4774 178.8924 62.1861 179.5523 57.6346 -58.149 -58.3941 179.6882 63.9046 57.4873 -64.4305 179.786 178.744 54.6314 -61.9181 -58.8813 177.0061 60.4566 57.2289 -66.8837 176.5669 179.6949 57.93 -58.9493 -58.3959 179.8392 62.9599 57.6157 -64.1492 178.9715 177.6771 -57.9737 61.5049 -60.6074 63.7419 -176.7796 55.5287 179.878 -60.6435 176.0508 57.2039 -63.4297 57.8372 -61.0097 178.3566 -59.2742 -178.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.24129999999985 AuxInfo=1/0/N:8,10,9,12,11,14,13,15,16,17,7,3,4,5,6,1,2/E:(14,15)/CRV:14.1,15.1/rA:40SSOOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s10;s7s11;s12;s7;s3s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057295 0.000000 15.224137 15.820572 0.000000 2.824551 1.674601 16.069012 0.000000 2.867650 1.424337 17.152698 2.477386 0.000000 2.872089 1.423520 14.829433 2.490211 2.511251 0.000000 4.072242 4.863583 11.272725 5.069217 6.234458 4.359500 0.000000 9.022593 9.677373 6.291458 9.856060 11.046378 8.824753 5.003888 0.000000 7.724650 8.382724 7.506167 8.730669 9.714821 7.514262 3.838134 1.534750 0.000000 10.254663 10.889674 4.971626 11.193083 12.221921 9.961299 6.332152 1.534578 2.535102 0.000000 6.509621 7.197576 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2.975332 2.541906 3.110291 12.403775 12.616909 0.000000 2.450494 2.960658 14.065072 2.698945 4.489713 3.158127 2.755913 7.648523 6.572448 9.065127 5.117996 10.204265 4.197417 11.595640 2.203196 12.757137 1.106603 7.571639 7.701304 6.920024 6.788614 9.322462 9.221141 5.182088 5.005347 10.145131 10.241601 4.566660 4.684530 11.800444 11.731552 2.543753 3.108084 2.546363 12.797872 12.760802 1.785615 0.000000 15.570002 16.332803 0.990750 16.525001 17.838383 15.242140 11.575106 6.591359 7.742016 5.189482 9.114022 4.133822 10.295952 2.689906 12.801733 2.021429 13.977123 6.917826 6.727728 7.693363 7.849887 5.113629 5.354573 9.222942 9.356186 4.636439 4.350569 10.353557 10.290530 2.535460 2.990739 11.732591 12.726187 13.122279 2.429650 2.876879 13.866735 14.226684 0.000000 3.640595 2.371155 17.190394 1.001940 2.838684 3.540217 6.046404 10.841871 9.779759 12.243588 8.362662 13.360010 7.409981 14.747073 5.230033 15.885119 4.069612 10.626970 10.962011 10.186410 9.837852 12.571951 12.286456 8.501368 8.080169 13.185438 13.456227 7.529246 7.908440 15.023155 14.795202 5.698225 5.987814 5.057959 15.976958 15.788884 4.646791 3.367315 17.413702 0.000000 1.3767930 0.0544358 0.0537206 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= 209 209 209 209 210 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 59077 LenC2= 8583 LenP2D= 25926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.44D-03 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= 206 208 208 208 208 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1544.47895209606 -1544.21236594337 0.266586152690 -1544.96091955516 -0.748553611786 -1545.18816831862 -0.227248763465 -1545.19647690903 -0.008308590409 -1545.22359351867 -0.027116609635 -1545.22616745530 -0.002573936631 -1545.22644676958 -0.000279314286 -1545.22649497303 -0.000048203442 -1545.22649914849 -0.000004175466 -1545.22642616115 0.000072987337 -1545.22642613214 0.000000029016 -1545.22642623170 -0.000000099562 -1545.22642634048 -0.000000108782 -1545.22642636544 -0.000000024962 -1545.22642636668 -0.000000001238 -1545.22642636682 -0.000000000139 -1545.22642636687 -0.000000000050 -1545.22642637 18 1.541540844493e+03 -6.486488110442e+03 1.977314266867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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. -1.45429069e-01 -3.03905138e-01 -9.47890240e-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 40 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000806259 0.053442219 -0.076016232 -0.019113282 -0.048719129 -0.104810803 -0.024385380 -0.001963770 0.014786185 -0.012440329 -0.059775545 -0.024452618 0.196085071 0.082107178 0.049994661 -0.153125600 -0.010807477 0.149845265 0.002279979 0.016126642 0.009572563 -0.000099619 0.005250048 0.002968125 0.000177229 -0.004874774 -0.001779760 0.000308822 -0.005348213 -0.002894085 0.002422102 0.006981518 -0.000484289 0.000626489 0.004553746 0.001906706 0.003384821 -0.005848410 -0.012563444 0.000309283 -0.007642417 -0.000238985 -0.012241606 -0.003525298 -0.000243720 0.001412796 -0.001529170 0.004065891 -0.017521602 -0.012705386 -0.005207063 0.000090584 -0.000879387 0.001748726 -0.000106448 0.001105225 -0.001483246 -0.000049341 0.000626906 -0.001617861 -0.000198694 -0.000917308 0.001571359 -0.000131772 0.000996649 -0.001781765 0.000042134 -0.001122214 0.001388969 0.001057428 0.002071396 0.001023006 0.000512733 -0.001351844 0.002835346 -0.000066298 -0.000392844 0.001299321 0.000287279 0.000676797 -0.001601715 0.000359204 -0.000989171 0.003323365 0.000095085 -0.003381664 0.000639515 -0.000573089 0.001841862 -0.003462404 -0.000838308 -0.002639911 -0.000628954 -0.000632894 -0.005220772 0.000276812 -0.000299022 -0.005588394 -0.002619121 -0.000131162 0.000636944 -0.004038612 0.006377747 -0.003022321 -0.005974253 0.006231983 0.000600596 -0.003687398 0.002385266 0.002326000 0.005924153 0.002084678 0.003135035 0.002318355 -0.001025196 0.011425970 -0.004254160 0.017255190 -0.005659314 0.004352165 0.196085071 0.032088906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1545.33683794475 -1545.33684584311 -0.000007898362 -1545.33679883848 0.000047004635 -1545.33684409030 -0.000045251820 -1545.33684257258 0.000001517716 -1545.33684645469 -0.000003882108 -1545.33684648765 -0.000000032961 -1545.33684649653 -0.000000008882 -1545.33684649644 0.000000000089 -1545.33684649677 -0.000000000327 -1545.33684649684 -0.000000000064 -1545.33684649684 -0.000000000007 -1545.33684650 12 1.539494135753e+03 -6.357451406432e+03 1.914614259662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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. (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 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 -88.315729 -88.121640 -18.813934 -18.805368 -18.804500 -18.755220 -14.014750 -9.950658 -9.942812 -9.940997 -9.938195 -9.906069 -9.902314 -9.899835 -9.898531 -9.897697 -9.897638 -7.906467 -7.720376 -5.926791 -5.925340 -5.922510 -5.744685 -5.739990 -5.728658 -1.011007 -0.928057 -0.920408 -0.917550 -0.849930 -0.748923 -0.738357 -0.716930 -0.682859 -0.654191 -0.631566 -0.608265 -0.578667 -0.562845 -0.546185 -0.527175 -0.524227 -0.485466 -0.464676 -0.449234 -0.447968 -0.435849 -0.431417 -0.427582 -0.421091 -0.415775 -0.399033 -0.385613 -0.378286 -0.376843 -0.363469 -0.359065 -0.354045 -0.341017 -0.332925 -0.332002 -0.327269 -0.307247 -0.306513 -0.293188 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74117 1.22715 0.98005 1.00697 1.09926 0.90124 1.79547 1.80228 1.79334 0.21181 0.21130 0.21366 0.65460 0.73407 0.60164 0.53791 0.76469 0.66414 0.74118 1.22717 0.97945 1.00515 1.18777 0.57594 1.79556 1.79425 1.79772 0.20833 0.21071 0.21002 0.69048 0.64663 0.69340 0.24987 0.49014 0.49670 1.13238 0.85947 0.94879 0.90533 1.10683 1.05370 1.26970 0.39314 0.27703 0.49111 1.13267 0.85919 0.96613 0.96384 1.11379 0.96223 1.25352 0.40435 0.39178 0.51954 1.13291 0.85882 0.98839 1.01309 0.88312 1.16060 1.19968 0.31462 0.47206 0.47540 1.13290 0.85885 0.98707 1.01577 1.01275 1.20597 1.02767 0.37655 0.49021 0.38228 1.15931 0.83108 0.83160 0.74365 0.91770 0.94362 1.18744 0.08945 0.13084 0.44125 1.17431 0.81422 0.72352 0.62054 0.85834 0.88813 0.90588 0.04767 0.15662 0.18889 1.17430 0.81424 0.72316 0.62033 0.85608 0.88985 0.90796 0.05031 0.15429 0.18062 1.17431 0.81422 0.72370 0.61950 0.85739 0.88804 0.90641 0.04627 0.15654 0.18894 1.17429 0.81420 0.72359 0.62326 0.85650 0.88405 0.91802 0.06681 0.14425 0.19101 1.17430 0.81424 0.72289 0.62133 0.85550 0.89161 0.90606 0.04616 0.16038 0.17607 1.17434 0.81425 0.73243 0.62407 0.80580 0.89907 0.92104 0.03150 0.15544 0.21206 1.17430 0.81422 0.72619 0.61005 0.85924 0.88454 0.91530 0.06720 0.15208 0.19623 1.17434 0.81426 0.73381 0.60500 0.79962 0.89330 0.93834 -0.00121 0.13613 0.18140 1.17443 0.81422 0.74260 0.60837 0.74847 0.90648 0.91837 0.05791 0.16625 0.19137 1.17435 0.81414 0.71601 0.82467 0.79744 0.89903 0.94056 0.11089 0.20725 0.26333 0.51350 0.29177 0.51357 0.29152 0.51326 0.29453 0.51332 0.29055 0.51355 0.29352 0.51343 0.28916 0.51231 0.26884 0.51297 0.29762 0.51308 0.29107 0.51328 0.29520 0.51109 0.28367 0.51469 0.26662 0.51290 0.30152 0.51166 0.26969 0.50158 0.22837 0.51264 0.26701 0.50659 0.24702 0.51511 0.30252 0.51683 0.26718 0.50262 0.20331 0.50243 0.20408 0.49140 0.17933 0.47512 0.14897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.059258 0.999507 -0.437489 -0.567052 -0.498685 -0.490032 -0.275942 -0.378116 -0.371151 -0.375309 -0.395976 -0.368540 -0.370007 -0.399339 -0.274976 -0.328465 -0.747688 0.194725 0.194907 0.192209 0.196127 0.192926 0.197415 0.218853 0.189410 0.195852 0.191513 0.205242 0.218695 0.185577 0.218652 0.270056 0.220349 0.246392 0.182376 0.215990 0.294066 0.293485 0.329271 0.375912 0.00000 -9.83974362e-01 5.98309794e-02 -1.64561429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5010 0.1521 -4.1827 4.8758 -176.7261 -118.9046 -128.9413 -22.1143 -9.2795 -0.0024 -35.2021 22.6194 12.5827 -22.1143 -9.2795 -0.0024 2.3595 -63.1000 -61.1513 -79.4048 5.1788 -265.5600 -98.7949 -20.9507 -18.4493 2.3019 -29162.4810 -563.5037 -721.2552 -2709.8446 -130.1134 -460.1042 35.1721 -387.1006 32.2881 -3760.5500 -4302.4411 -214.4314 29.3278 -132.1121 -159.3008 0 -1545.3368465 2.045E-9 1.127E-5 -26.1718888,16.81695,9.3549388,-16.441414,-6.8991012,-0.0018176 C01 [X(C10H23N1O4S2)] -0.9839744 0.059831 -1.6456143 @ -0.000012193 0.000002358 -0.000019017 -0.000053420 0.000022286 0.000049159 -0.000011467 0.000003868 0.000010526 -0.000008198 -0.000032445 -0.000004388 0.000017515 0.000013354 -0.000007390 0.000049689 -0.000004872 -0.000042007 0.000009927 -0.000017866 -0.000015904 -0.000000412 -0.000002973 0.000000387 -0.000001907 0.000002282 0.000000717 0.000001650 -0.000000106 -0.000000027 0.000008830 -0.000001206 -0.000000551 -0.000000728 -0.000002701 0.000003035 -0.000013396 0.000005670 0.000006540 -0.000005499 -0.000000194 0.000002744 0.000004375 -0.000005869 -0.000010453 0.000019150 -0.000005925 0.000002181 -0.000008872 0.000007147 0.000008292 0.000000082 0.000000567 0.000004507 0.000000038 -0.000003333 0.000002476 -0.000000845 -0.000001552 -0.000002083 0.000000746 0.000003335 -0.000001327 -0.000000559 -0.000000785 0.000000154 0.000000708 0.000002120 0.000001115 0.000000401 -0.000000888 -0.000000067 -0.000004560 0.000001625 0.000003266 0.000000344 -0.000001069 0.000004990 -0.000000006 -0.000002605 0.000004245 0.000005854 0.000004931 -0.000003602 -0.000002343 0.000002851 -0.000004934 -0.000001442 -0.000001933 0.000000741 0.000001783 0.000002653 0.000002361 -0.000000232 -0.000003300 0.000000865 0.000000824 0.000002789 -0.000007155 -0.000008170 0.000007902 -0.000001600 -0.000001068 -0.000003214 0.000006431 0.000000004 -0.000000929 0.000006821 -0.000001011 -0.000003534 -0.000007040 0.000012781 0.000002899 0.000000837 0.000000042 0.000000508 0.000001831 0.000001584 0.000008151 0.000003324 262.24129999999985 AuxInfo=1/0/N:8,10,9,12,11,14,13,15,16,17,7,3,1;4,5,6,2/E:;(2,3)/CRV:13.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s7s11;s12;s7;s3s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210317 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H23NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.24129999999985 0 1 AuxInfo=1/0/N:8,10,9,12,11,14,13,15,16,17,7,3,1;4,5,6,2/E:;(2,3)/CRV:13.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s7s11;s12;s7;s3s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27237.inp" -scrdir="/scratch/" chk=000210317-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 000210317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000051 0.090504 0.026814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.550956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.0061752158 232 524 232 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.24129999999985 AuxInfo=1/0/N:8,10,9,12,11,14,13,15,16,17,7,3,1;4,5,6,2/E:;(2,3)/CRV:13.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s7s11;s12;s7;s3s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496958 0.000000 15.537766 16.192309 0.000000 3.372793 1.873385 16.295046 0.000000 3.444160 1.614893 17.716906 2.841552 0.000000 3.401799 1.612279 15.076145 2.708314 2.817329 0.000000 4.141366 5.004600 11.473539 5.242767 6.562241 4.432181 0.000000 9.168516 9.895506 6.428101 9.975930 11.455764 8.941039 5.067240 0.000000 7.888205 8.620150 7.669303 8.899532 10.140332 7.647966 3.871819 1.545278 0.000000 10.458616 11.155555 5.089312 11.353366 12.678714 10.109809 6.413923 1.545028 2.580149 0.000000 6.606560 7.379808 8.989864 7.514114 8.944613 6.548088 2.491880 2.575380 1.544879 3.959210 0.000000 11.740318 12.439654 3.882554 12.486337 13.994559 11.418080 7.646294 2.579055 3.962012 1.545409 5.154428 0.000000 5.335144 6.139177 10.238315 6.559388 7.646861 5.320925 1.475339 3.950672 2.569111 5.149209 1.541130 6.493674 0.000000 13.032192 13.707627 2.510150 13.853106 15.231149 12.619298 8.977186 3.961693 5.159826 2.579678 6.501565 1.545978 7.728857 0.000000 2.831433 3.857574 12.749365 4.483492 5.322286 3.482906 1.470544 6.405003 5.083461 7.662019 3.855525 8.973616 2.517899 10.240844 0.000000 14.303459 14.984040 1.472895 15.007523 16.534317 13.920729 10.213729 5.146496 6.493970 3.951430 7.721857 2.567445 9.046143 1.539256 11.535706 0.000000 1.878974 3.234059 13.891508 3.493014 4.673761 3.472303 2.446570 7.474273 6.299933 8.841244 4.908566 10.048271 3.818018 11.399318 1.536316 12.612615 0.000000 9.323571 9.833992 6.597914 9.748881 11.416027 8.837045 5.183880 1.110101 2.180380 2.179562 2.798615 2.811501 4.243695 4.249729 6.585379 5.267386 7.559224 0.000000 9.201256 10.151333 6.609825 10.153627 11.724746 9.346003 5.190473 1.110008 2.179635 2.180316 2.806798 2.803395 4.233180 4.249430 6.551447 5.259921 7.482458 1.776302 0.000000 7.929349 8.892294 7.763018 9.338323 10.358059 7.995400 4.165025 2.178822 1.110068 2.812920 2.181401 4.249268 2.788722 5.281815 5.201105 6.674154 6.475531 3.094810 2.528479 0.000000 8.080499 8.537389 7.743965 8.909045 10.015413 7.401518 4.168259 2.180052 1.109824 2.803486 2.182628 4.249840 2.812161 5.273003 5.252691 6.673597 6.575729 2.540100 3.095033 1.776779 0.000000 10.490863 11.365239 5.226702 11.700812 12.850940 10.370862 6.596233 2.180703 2.805379 1.110186 4.249659 2.180110 5.260804 2.811090 7.740402 4.241388 8.969540 3.095736 2.540048 2.580935 3.117478 0.000000 10.606490 11.091300 5.202981 11.357236 12.579213 9.924120 6.597838 2.180558 2.814585 1.109804 4.249546 2.179785 5.278194 2.803772 7.777723 4.239687 9.040301 2.531282 3.095991 3.148683 2.580950 1.776113 0.000000 6.649037 7.709894 9.126915 7.731619 9.278705 7.081100 2.725469 2.805938 2.188139 4.255267 1.107354 5.273679 2.167814 6.687696 4.091965 7.801945 4.913424 3.112705 2.581022 2.552929 3.102028 4.460513 4.790258 0.000000 6.818543 7.286229 9.115617 7.205672 8.881305 6.387478 2.723062 2.814959 2.177861 4.248937 1.110865 5.282572 2.177973 6.683938 4.143483 7.809988 5.040029 2.580516 3.154185 3.095202 2.522867 4.785559 4.431444 1.779121 0.000000 11.860906 12.391806 4.157359 12.305403 13.963549 11.339205 7.722854 2.804206 4.250063 2.179574 5.267643 1.109951 6.675940 2.180270 9.102902 2.798011 10.109952 2.579240 3.119455 4.783857 4.448696 3.095093 2.536472 5.438433 5.159713 0.000000 11.761052 12.640836 4.182380 12.627371 14.211858 11.734943 7.725091 2.807627 4.245945 2.179272 5.271295 1.110444 6.664876 2.184859 9.074145 2.797188 10.050638 3.139401 2.573961 4.431772 4.780777 2.532622 3.094694 5.154909 5.471037 1.776049 0.000000 5.624776 6.047966 10.277615 6.616485 7.500642 4.986593 2.156621 4.232466 2.774924 5.244969 2.184200 6.663067 1.117914 7.786761 2.849290 9.164514 4.279139 4.451034 4.764374 3.067101 2.555972 5.399412 5.136462 3.093176 2.558366 6.806268 7.008654 0.000000 5.362378 6.503556 10.338797 7.118259 7.923756 5.814834 2.099035 4.256888 2.833747 5.302007 2.181152 6.694991 1.108181 7.841818 2.725516 9.200162 4.059104 4.793013 4.421385 2.598793 3.193645 5.179164 5.510030 2.504032 3.095804 7.047752 6.794296 1.783906 0.000000 13.060215 13.880194 2.774100 14.141358 15.375987 12.830121 9.110440 4.252032 5.277045 2.808276 6.684477 2.181726 7.805050 1.111505 10.301364 2.176963 11.501573 4.786693 4.448325 5.162767 5.445967 2.581862 3.125347 6.823303 7.039381 3.096915 2.541504 7.891975 7.760623 0.000000 13.167469 13.670567 2.721964 13.868930 15.164091 12.486291 9.124766 4.263874 5.298368 2.826418 6.697230 2.188465 7.832379 1.107576 10.344236 2.164486 11.569430 4.449867 4.795932 5.487900 5.176552 3.156016 2.595608 7.053856 6.813632 2.537521 3.103597 7.731848 8.002647 1.780769 0.000000 4.461692 4.939045 11.544727 4.856019 6.547760 4.307879 1.028867 5.152593 4.135841 6.568055 2.676344 7.697039 2.104647 9.081915 2.104264 10.246532 2.667038 5.047055 5.313090 4.661669 4.369848 6.912712 6.715465 2.954160 2.470864 7.625381 7.803792 2.581942 2.983338 9.336476 9.202419 0.000000 2.991094 4.467791 12.759655 5.329339 5.765900 4.214059 2.099735 6.541967 5.158615 7.697849 4.110076 9.058484 2.701026 10.256764 1.106873 11.592049 2.172497 6.898985 6.631970 5.036470 5.389603 7.616369 7.859671 4.258518 4.653265 9.319218 9.117573 3.098055 2.437870 10.197382 10.396763 2.988959 0.000000 3.001844 3.336202 13.049678 4.229017 4.762156 2.615649 2.173787 6.810754 5.422836 7.979846 4.336733 9.344572 2.924334 10.547959 1.115181 11.886830 2.174472 6.931205 7.119271 5.597168 5.362788 8.096384 7.941515 4.803787 4.509326 9.433993 9.567326 2.816566 3.240225 10.637436 10.535906 2.565814 1.788996 0.000000 14.331269 15.162412 2.137301 15.135929 16.729569 14.192684 10.283748 5.275716 6.681817 4.250185 7.811283 2.808053 9.180677 2.187924 11.624939 1.112570 12.625319 5.460282 5.152072 6.802258 7.034251 4.442702 4.784824 7.732908 7.949592 3.132727 2.578152 9.429563 9.283304 2.543659 3.092949 10.337874 11.648969 12.073616 0.000000 14.450940 14.989882 2.044531 14.906464 16.552539 13.898307 10.319474 5.309395 6.715557 4.275624 7.845661 2.838842 9.222325 2.186624 11.683007 1.103574 12.711877 5.196293 5.486695 7.065356 6.837652 4.806627 4.459597 7.966052 7.776550 2.617276 3.170915 9.308927 9.502749 3.098462 2.511618 10.242520 11.841876 12.000604 1.794546 0.000000 2.433991 4.190424 13.801123 4.217433 5.537603 4.566599 2.702713 7.415370 6.360352 8.822363 4.932591 9.948108 4.048391 11.336009 2.200156 12.488073 1.106854 7.547517 7.259422 6.478686 6.812718 8.912932 9.154327 4.687984 5.140712 10.043817 9.828665 4.746875 4.172914 11.409740 11.610697 2.975331 2.541906 3.110292 12.403775 12.616908 0.000000 2.450495 2.960659 14.065072 2.698945 4.489713 3.158128 2.755913 7.648523 6.572448 9.065126 5.117996 10.204265 4.197417 11.595640 2.203196 12.757137 1.106602 7.571639 7.701303 6.920024 6.788614 9.322462 9.221142 5.182088 5.005348 10.145131 10.241600 4.566660 4.684530 11.800443 11.731552 2.543753 3.108084 2.546363 12.797872 12.760801 1.785614 0.000000 15.570002 16.332803 0.990750 16.525001 17.838383 15.242140 11.575106 6.591358 7.742016 5.189482 9.114022 4.133821 10.295952 2.689906 12.801733 2.021429 13.977123 6.917825 6.727727 7.693362 7.849886 5.113629 5.354572 9.222942 9.356185 4.636439 4.350570 10.353556 10.290530 2.535461 2.990739 11.732591 12.726186 13.122279 2.429650 2.876879 13.866735 14.226684 0.000000 3.640595 2.371155 17.190394 1.001941 2.838684 3.540218 6.046404 10.841872 9.779759 12.243588 8.362662 13.360010 7.409982 14.747074 5.230034 15.885120 4.069613 10.626971 10.962012 10.186411 9.837853 12.571952 12.286457 8.501369 8.080170 13.185438 13.456228 7.529246 7.908441 15.023155 14.795202 5.698225 5.987815 5.057959 15.976959 15.788884 4.646792 3.367316 17.413702 0.000000 C10H23NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.24129999999985 AuxInfo=1/0/N:8,10,9,12,11,14,13,15,16,17,7,3,1;4,5,6,2/E:;(2,3)/CRV:13.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s7s11;s12;s7;s3s14;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s16;s16;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3767931 0.0544358 0.0537206 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= 12246 NPrTT= 59077 LenC2= 8583 LenP2D= 25926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.44D-03 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= 206 208 208 208 208 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1544.52768889548 -1544.79561883275 -0.267929937268 -1544.35847406828 0.437144764470 -1542.37605468387 1.982419384413 -1542.37611585185 -0.000061167979 -1540.82333202285 1.552783828997 -1517.70575871569 23.117573307161 -1524.62485873940 -6.919100023713 -1542.21694080569 -17.592082066289 -1539.50259674457 2.714344061119 -1544.77204024836 -5.269443503785 -1541.71107009233 3.060970156032 -1543.81568119900 -2.104611106677 -1544.81102163327 -0.995340434269 -1545.10270871131 -0.291687078041 -1545.31250272791 -0.209794016595 -1544.51693017460 0.795572553312 -1545.26188495051 -0.744954775915 -1545.30135170681 -0.039466756296 -1545.17896661858 0.122385088227 -1545.32712950792 -0.148162889340 -1545.32090546302 0.006224044898 -1545.33626852950 -0.015363066478 -1545.33677690622 -0.000508376720 -1545.33677939830 -0.000002492082 -1545.33678249915 -0.000003100853 -1545.33678383679 -0.000001337636 -1545.33678385866 -0.000000021867 -1545.33678386261 -0.000000003954 -1545.33678386663 -0.000000004015 -1545.33678386667 -0.000000000043 -1545.33678386665 0.000000000015 -1545.33678387 32 1.539494309702e+03 -6.357451722088e+03 1.914614453303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606326. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.05D+04 2.00D+02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.44D+04 2.05D+01. 120 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.27D+01 9.17D-01. 119 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.76D-02 2.53D-02. 59 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 8.17D-06 2.98D-04. 7 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 8.42D-10 7.35D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.23D-13 6.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.295 25.554 166.384 -0.109 -1.498 145.241 2111.537 183.361 489.557 92.820 10.779 300.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2269.700S 2017-11-11T02:54:03.000+01:00 -88.31574 -88.12164 -18.81393 -18.80537 -18.80450 -18.75522 -14.01475 -9.95066 -9.94281 -9.94100 -9.93819 -9.90606 -9.90231 -9.89983 -9.89852 -9.89769 -9.89763 -7.90647 -7.72037 -5.92680 -5.92535 -5.92252 -5.74468 -5.73999 -5.72866 -1.01101 -0.92806 -0.92041 -0.91755 -0.84993 -0.74892 -0.73835 -0.71693 -0.68286 -0.65419 -0.63157 -0.60826 -0.57866 -0.56284 -0.54618 -0.52717 -0.52422 -0.48547 -0.46468 -0.44923 -0.44797 -0.43585 -0.43142 -0.42758 -0.42109 -0.41577 -0.39903 -0.38561 -0.37829 -0.37684 -0.36347 -0.35906 -0.35404 -0.34102 -0.33293 -0.33200 -0.32727 -0.30725 -0.30651 -0.29319 -0.29204 -0.29182 -0.28948 -0.28454 -0.28248 -0.27597 -0.27075 -0.26743 -0.26490 -0.22980 -0.21424 -0.19713 -0.18647 -0.10534 -0.05263 -0.01872 0.01342 0.03979 0.04030 0.05493 0.07159 0.07584 0.08146 0.08429 0.09888 0.10449 0.11537 0.11787 0.12503 0.13044 0.13282 0.13636 0.14646 0.15529 0.15632 0.16405 0.16537 0.17034 0.17552 0.18193 0.18531 0.18756 0.19448 0.20038 0.20298 0.21154 0.21809 0.22460 0.23019 0.23360 0.25060 0.25700 0.26465 0.27749 0.28007 0.29136 0.29414 0.29680 0.30368 0.31010 0.32360 0.32423 0.34293 0.35143 0.35956 0.36438 0.36853 0.38531 0.39577 0.40588 0.41917 0.42680 0.44023 0.44077 0.45982 0.46509 0.47197 0.48037 0.48599 0.49347 0.50139 0.50923 0.53072 0.53944 0.55676 0.55867 0.58694 0.60187 0.60932 0.61316 0.64616 0.65258 0.66321 0.67623 0.70953 0.72473 0.73516 0.73791 0.77340 0.77892 0.80251 0.82487 0.82854 0.84275 0.84790 0.86493 0.86903 0.89291 0.91284 0.94760 0.95318 0.96005 0.96665 0.97638 0.98689 0.99313 1.00329 1.01055 1.01847 1.04357 1.07587 1.09582 1.10224 1.11141 1.12568 1.13341 1.14309 1.15352 1.15932 1.16764 1.17728 1.18580 1.21349 1.26510 1.27523 1.28904 1.35077 1.39373 1.48995 1.51817 1.55816 1.64579 4.97274 5.02030 5.02816 5.10185 5.12518 5.16657 7.09830 7.34213 22.45951 22.50256 22.53252 22.56357 22.59286 22.60802 22.63104 22.65588 22.67108 22.67888 31.47641 41.32793 41.37115 41.42228 41.48663 191.28774 191.57090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.059328 0.999489 -0.437487 -0.567048 -0.498677 -0.490034 -0.275956 -0.378045 -0.371098 -0.375254 -0.395958 -0.368479 -0.369945 -0.399318 -0.274891 -0.328488 -0.747812 0.194698 0.194871 0.192183 0.196093 0.192901 0.197381 0.218834 0.189405 0.195829 0.191480 0.205192 0.218672 0.185567 0.218641 0.270054 0.220331 0.246367 0.182382 0.215998 0.294082 0.293516 0.329271 0.375925 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 S S O O O O N C C C C C C C C C C 0.059328 0.999489 -0.108216 -0.191124 -0.498677 -0.490034 -0.005902 0.011524 0.017178 0.015029 0.012282 0.018830 0.053918 0.004891 0.191807 0.069892 -0.160215 0.00000 1.02714591e+00 1.48081296e+00 6.56769264e-01 3.96294939e+02 2.55535924e+01 1.66383973e+02 -1.08945288e-01 -1.49778307e+00 1.45240756e+02 -13.1788 -2.6651 -0.0017 0.0013 0.0015 8.0294 10.3759 18.3733 23.0739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.3100 18.2701 22.9345 28.7749 37.4527 53.4117 64.4762 71.0621 87.1659 103.2906 119.8023 121.7498 127.1999 137.7756 145.1028 148.0109 157.0136 171.7745 182.5561 200.9968 219.7451 243.6613 275.1431 292.2468 303.8104 307.7853 330.9599 400.4695 408.5668 425.0248 489.4291 502.0425 520.7704 612.7582 699.5647 721.7925 732.2354 751.2852 755.5810 796.1033 840.0637 853.7417 926.7548 934.6840 946.1176 975.7246 993.7483 997.4034 1009.0477 1036.1938 1037.8543 1054.6598 1061.4175 1066.7314 1077.6199 1080.6828 1094.2382 1111.3183 1117.4234 1150.4767 1180.9004 1200.6131 1211.4884 1235.3489 1241.4094 1260.6891 1268.3436 1278.7096 1280.3070 1284.8396 1290.7605 1292.6371 1293.9067 1316.4264 1333.8432 1348.0717 1357.5959 1359.1819 1381.2692 1384.3129 1435.4538 1449.0716 1459.9025 1461.1642 1464.7253 1465.4123 1471.9215 1478.5047 1483.4901 1487.7211 1490.2777 2878.9424 2916.0315 2944.2891 2952.4653 2952.8984 2955.2962 2957.6752 2962.5109 2967.6034 2987.4168 2994.0571 2996.1483 3000.3217 3010.5441 3022.6944 3026.4949 3038.7841 3047.4373 3062.7701 3071.8926 3449.4369 3478.1326 3559.3184 4.8079 8.4449 5.3773 5.0229 2.1394 4.6555 2.0781 3.0374 3.8811 1.8008 3.3079 3.3346 2.7053 4.3401 2.0560 2.3172 3.2306 3.7484 5.2882 2.7146 3.6840 3.4142 3.2937 5.2014 6.0089 1.3710 2.9358 3.7663 14.9388 4.3170 3.0055 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