Gaussian 09 GINC-KIMIK2063 CBGUSER 000133315 EM64L-G09RevD.01 8-Jul-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 316.2720999999998 0 1 AuxInfo=1/0/N:20,21,15,16,12,13,19,14,11,17,18,8,9,10,7,6,3,4,5,2,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:33SSO1O1OO1NNN2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2;s2;s1;s11;s11;s8;s12s14;s13s14;s7s9;s5s10s17;s6s8;s19;s5;s12;s13;s7;s15;s16;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1849.inp" -scrdir="/scratch/" chk=000133315.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133315 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 21 3 4 7 11 9 10 18 21 19 17 24 14 19 27 17 18 12 13 15 22 16 23 15 16 25 26 18 20 28 29 30 31 32 33 1.4578 1.4577 1.7072 1.7456 1.6779 1.6778 1.3431 1.4351 1.2267 1.4155 1.028 1.3949 1.4014 1.018 1.3299 1.3348 1.3948 1.3948 1.3949 1.0863 1.3949 1.0863 1.3948 1.3949 1.0811 1.0871 1.421 1.5081 1.0937 1.0935 1.0936 1.094 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 18 1 1 17 14 14 19 2 2 1 1 12 11 11 15 11 11 16 8 8 15 12 12 14 13 13 14 7 7 9 5 5 10 6 6 8 19 19 19 28 28 29 5 5 5 31 31 32 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 7 11 7 11 11 10 21 17 24 24 19 27 27 17 18 12 13 13 15 22 22 16 23 23 15 16 16 14 25 25 14 26 26 9 18 18 10 17 17 8 20 20 28 29 30 29 30 30 31 32 33 32 33 33 119.4599 109.0544 108.211 109.1192 108.1255 101.3435 100.3467 117.7165 125.2011 117.9445 116.6023 128.1368 115.2537 116.6095 103.9341 104.2924 120.0179 119.9806 120.0015 120.0061 121.287 118.7067 119.9967 121.2523 118.7497 119.9915 120.0068 120.0017 119.9941 115.7465 124.2594 120.0 119.2176 120.7824 120.9947 122.7911 116.2142 117.3353 127.4522 115.2125 127.4312 120.7935 111.775 109.7313 109.8193 109.8386 108.9836 109.5379 108.9102 107.594 110.9059 110.8988 108.0328 108.0289 111.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 7 7 10 9 21 21 18 18 18 1 1 24 24 19 19 27 27 14 14 27 27 2 2 2 2 1 1 13 13 1 1 12 12 11 11 22 22 11 11 23 23 8 8 16 16 8 8 15 15 7 7 9 9 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 11 11 11 11 11 11 9 10 18 18 21 21 21 17 17 17 17 14 14 14 14 19 19 19 19 17 17 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 24 17 24 17 24 12 13 12 13 12 13 17 18 10 17 31 32 33 9 18 9 18 15 16 15 16 6 20 6 20 7 18 5 17 15 22 15 22 16 23 16 23 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 5 10 5 10 28 29 30 28 29 30 156.0509 -17.9675 23.9505 -150.0678 -89.9635 96.0182 -155.3851 24.6011 -24.6567 155.3296 89.9994 -90.0143 0.0012 0.0002 0.0336 -179.9942 179.9864 62.0322 -62.0681 -0.0566 179.9676 174.0338 -5.9421 0.0103 -179.9579 -179.988 0.0439 0.1815 179.9967 -179.8202 -0.0051 -179.9796 -0.0023 179.974 -0.0016 179.9949 -0.1608 0.0086 179.8529 -179.9855 0.4463 0.0008 -179.5675 -0.0166 179.933 -179.8649 0.0848 -0.0022 -179.9137 179.5768 -0.3347 -179.953 0.1019 0.0152 -179.93 179.9624 -0.1275 -0.0058 179.9043 0.007 179.9797 -179.9699 0.0027 118.0937 -1.6825 -121.4349 -61.7354 178.4884 58.736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63310 LenC2= 10246 LenP2D= 31450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00161 0.00315 0.00623 0.01099 0.01356 0.01565 0.01703 0.01780 0.01793 0.02048 0.02096 0.02120 0.02145 0.02157 0.02159 0.02163 0.02188 0.02255 0.02348 0.02425 0.02803 0.03856 0.04748 0.06667 0.07470 0.09325 0.10024 0.10420 0.10743 0.11820 0.13403 0.13632 0.15274 0.15726 0.15946 0.15958 0.16006 0.16017 0.16051 0.16156 0.16207 0.16434 0.17111 0.17482 0.18917 0.21573 0.21944 0.22901 0.23287 0.23320 0.23956 0.24181 0.24828 0.25057 0.25226 0.25712 0.27209 0.29264 0.30316 0.32109 0.32289 0.33998 0.34207 0.34231 0.34367 0.34537 0.34672 0.35075 0.35234 0.35256 0.35368 0.35564 0.39286 0.40146 0.41504 0.42334 0.43058 0.43262 0.44500 0.44835 0.45488 0.46476 0.46492 0.46538 0.47802 0.54792 0.56048 0.56568 0.63847 0.70655 0.91810 0.93797 RFO step: Lambda=-2.93072036D-08. 1 2 3 0.00252625 0.00000279 0.00000000 0.00000175 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.07250 3.05876 3.56370 3.53908 3.42496 3.41303 2.59828 2.80095 2.38758 2.61861 1.94733 2.68165 2.65240 1.93216 2.54017 2.51910 2.65174 2.65468 2.66332 2.06651 2.65604 2.06776 2.69106 2.69218 2.06123 2.07274 2.79290 2.88356 2.08543 2.08519 2.08582 2.07589 2.08474 2.08479 2.12598 1.76084 1.90019 1.92145 1.92087 1.80270 1.65721 2.02358 2.12865 1.91666 2.05118 2.24525 2.01398 2.02395 1.85594 1.84944 2.08231 2.04039 2.16005 2.06525 2.10482 2.11301 2.05200 2.10438 2.12666 2.14346 2.04347 2.09625 2.08862 2.11031 2.08425 2.10419 2.08308 2.09591 2.16156 2.10528 2.01548 2.18174 2.05494 2.04648 2.15371 2.13044 1.99903 1.90055 1.90030 1.99247 1.86954 1.89833 1.89884 1.82943 1.91739 1.91792 1.94385 1.94362 1.91030 2.88869 0.38419 0.62091 -1.88359 -1.42970 2.34898 -2.95129 0.15962 -0.57981 2.53109 1.47120 -1.70108 -0.01671 0.01802 -0.02136 3.12623 -3.13045 1.06250 -1.04022 0.58061 -2.60770 3.03929 -0.14902 -0.00106 -3.13986 3.13950 0.00070 -0.00069 3.14020 -3.14124 -0.00035 3.10826 0.01120 3.13252 -0.01505 3.10787 -0.04902 -0.00081 3.12549 -3.10776 0.01625 0.00164 3.12565 0.00106 3.13868 -3.12516 0.01246 -0.00274 3.13650 -3.12651 0.01273 -3.14092 0.00458 -0.00220 -3.13988 -3.14121 0.00275 0.00309 -3.13613 0.04020 -3.09587 3.13881 0.00275 1.02887 -1.00400 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-0.00016 -0.00006 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00012 0.00023 0.00007 0.00018 0.00019 0.00029 0.00099 0.00099 0.00100 0.00100 0.00098 0.00098 -0.00006 -0.00007 0.00010 -0.00025 0.00015 0.00015 0.00016 0.00019 0.00008 0.00008 -0.00002 0.00014 0.00013 0.00003 0.00002 -0.00015 -0.00057 -0.00004 -0.00046 0.00006 0.00016 -0.00017 0.00018 0.00004 0.00008 0.00003 0.00008 -0.00004 -0.00006 -0.00004 -0.00006 -0.00002 -0.00004 -0.00006 -0.00008 0.00004 0.00003 0.00005 0.00004 0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00017 -0.00015 0.00008 -0.00024 0.00267 0.00288 0.00268 0.00309 0.00330 0.00310 -0.00009 -0.00001 0.00013 -0.00021 0.00026 -0.00022 0.00000 -0.00002 0.00000 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00000 0.00001 0.00009 -0.00006 0.00015 0.00003 -0.00021 0.00001 0.00000 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0.00002 0.00010 -0.00039 0.00024 -0.00017 0.00001 -0.00001 -0.00001 0.00008 0.00003 -0.00003 0.00004 -0.00001 0.00005 0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00007 -0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00013 -0.00009 0.00022 0.00004 -0.00033 0.00003 0.00001 -0.00001 -0.00016 -0.00004 -0.00009 -0.00005 0.00003 0.00002 -0.00012 0.00006 -0.00022 0.00029 -0.00007 0.00008 -0.00011 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00008 -0.00005 0.00001 0.00001 -0.00002 -0.00008 0.00000 0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00013 0.00015 -0.00010 0.00000 0.00021 -0.00021 0.00008 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00005 0.00074 0.00122 0.00061 0.00109 0.00096 0.00143 0.00330 0.00329 0.00339 0.00338 0.00331 0.00329 0.00006 0.00002 -0.00006 0.00010 -0.00027 -0.00031 -0.00026 0.00007 -0.00001 -0.00043 -0.00050 0.00018 0.00017 0.00010 0.00008 -0.00004 -0.00003 0.00005 0.00006 -0.00019 -0.00012 0.00007 -0.00009 -0.00002 0.00024 -0.00001 0.00025 0.00000 -0.00019 -0.00002 -0.00021 0.00004 0.00005 -0.00022 -0.00021 0.00001 0.00003 0.00020 0.00022 -0.00006 -0.00007 -0.00005 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00007 0.00022 0.00000 0.00015 -0.00143 -0.00113 -0.00127 -0.00144 -0.00114 -0.00128 3.07244 3.05879 3.56380 3.53869 3.42520 3.41286 2.59830 2.80094 2.38757 2.61870 1.94736 2.68161 2.65245 1.93214 2.54022 2.51912 2.65175 2.65471 2.66328 2.06650 2.65601 2.06776 2.69106 2.69223 2.06123 2.07275 2.79283 2.88351 2.08544 2.08523 2.08577 2.07589 2.08475 2.08480 2.12612 1.76076 1.90040 1.92149 1.92055 1.80272 1.65722 2.02357 2.12848 1.91662 2.05109 2.24520 2.01401 2.02397 1.85583 1.84950 2.08209 2.04068 2.15998 2.06533 2.10470 2.11305 2.05202 2.10440 2.12662 2.14349 2.04345 2.09624 2.08858 2.11039 2.08420 2.10420 2.08309 2.09589 2.16148 2.10528 2.01556 2.18175 2.05496 2.04646 2.15369 2.13031 1.99918 1.90045 1.90029 1.99268 1.86933 1.89841 1.89883 1.82944 1.91742 1.91790 1.94387 1.94364 1.91026 2.88943 0.38541 0.62152 -1.88250 -1.42874 2.35042 -2.94798 0.16290 -0.57641 2.53447 1.47452 -1.69778 -0.01666 0.01804 -0.02143 3.12632 -3.13072 1.06219 -1.04048 0.58068 -2.60770 3.03886 -0.14953 -0.00088 -3.13969 3.13960 0.00079 -0.00073 3.14018 -3.14120 -0.00029 3.10807 0.01108 3.13258 -0.01514 3.10785 -0.04878 -0.00081 3.12574 -3.10776 0.01606 0.00162 3.12544 0.00110 3.13872 -3.12538 0.01224 -0.00273 3.13653 -3.12631 0.01295 -3.14098 0.00452 -0.00225 -3.13994 -3.14118 0.00276 0.00311 -3.13613 0.04027 -3.09565 3.13882 0.00290 1.02743 -1.00512 -3.13065 -2.11348 2.13715 0.01162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.008152 0.002526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 21 3 4 7 11 9 10 18 21 19 17 24 14 19 27 17 18 12 13 15 22 16 23 15 16 25 26 18 20 28 29 30 31 32 33 1.6259 1.6186 1.8858 1.8728 1.8124 1.8061 1.375 1.4822 1.2635 1.3857 1.0305 1.4191 1.4036 1.0225 1.3442 1.333 1.4032 1.4048 1.4094 1.0936 1.4055 1.0942 1.424 1.4246 1.0908 1.0968 1.4779 1.5259 1.1036 1.1034 1.1038 1.0985 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 9 18 1 1 17 14 14 19 2 2 1 1 12 11 11 15 11 11 16 8 8 15 12 12 14 13 13 14 7 7 9 5 5 10 6 6 8 19 19 19 28 28 29 5 5 5 31 31 32 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 7 11 7 11 11 10 21 17 24 24 19 27 27 17 18 12 13 13 15 22 22 16 23 23 15 16 16 14 25 25 14 26 26 9 18 18 10 17 17 8 20 20 28 29 30 29 30 30 31 32 33 32 33 33 121.8099 100.8889 108.8727 110.0909 110.0579 103.2869 94.9509 115.9426 121.9625 109.8164 117.5242 128.6434 115.3926 115.964 106.3377 105.9652 119.3074 116.9056 123.7618 118.3302 120.5971 121.0668 117.5711 120.5721 121.8489 122.8111 117.0822 120.1065 119.6689 120.912 119.4188 120.5614 119.3516 120.0868 123.8483 120.6236 115.4786 125.0047 117.7396 117.2549 123.3987 122.0652 114.5361 108.8938 108.8789 114.1603 107.1165 108.7664 108.7953 104.8186 109.8582 109.8888 111.3746 111.3613 109.4522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 7 7 10 9 21 21 18 18 18 1 1 24 24 19 19 27 27 14 14 27 27 2 2 2 2 1 1 13 13 1 1 12 12 11 11 22 22 11 11 23 23 8 8 16 16 8 8 15 15 7 7 9 9 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 7 7 7 7 7 7 11 11 11 11 11 11 9 10 18 18 21 21 21 17 17 17 17 14 14 14 14 19 19 19 19 17 17 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 17 24 17 24 17 24 12 13 12 13 12 13 17 18 10 17 31 32 33 9 18 9 18 15 16 15 16 6 20 6 20 7 18 5 17 15 22 15 22 16 23 16 23 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 5 10 5 10 28 29 30 28 29 165.5098 22.0123 35.5756 -107.9219 -81.9156 134.5869 -169.0962 9.1454 -33.2206 145.021 84.2938 -97.4646 -0.9576 1.0323 -1.224 179.1197 -179.3617 60.8769 -59.6003 33.2666 -149.4101 174.1384 -8.5384 -0.0606 -179.9005 179.8802 0.0402 -0.0396 179.9204 -179.98 -0.02 178.0901 0.6416 179.4801 -0.862 178.0676 -2.8088 -0.0461 179.0774 -178.0616 0.931 0.094 179.0866 0.0605 179.8329 -179.0588 0.7137 -0.1571 179.7083 -179.136 0.7293 -179.9616 0.2626 -0.1263 -179.9021 -179.9783 0.1573 0.1772 -179.6872 2.3031 -177.3802 179.8407 0.1573 58.9498 -57.5248 -179.3006 -121.0108 122.5146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2720999999998 AuxInfo=1/0/N:20,21,15,16,12,13,19,14,11,17,18,8,9,10,7,6,3,4,5,2,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:33SSO1O1OO1NNN2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2;s2;s1;s11;s11;s8;s12s14;s13s14;s7s9;s5s10s17;s6s8;s19;s5;s12;s13;s7;s15;s16;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.747676 0.000000 1.457756 6.031725 0.000000 1.457671 4.389481 2.517934 0.000000 4.714062 3.680173 5.369253 5.371851 0.000000 6.882166 7.925966 7.820478 7.043050 9.037252 0.000000 1.707165 3.760629 2.581543 2.582507 3.006897 7.393005 0.000000 5.930251 8.089756 6.533898 6.532364 8.269712 2.357648 6.486170 0.000000 3.094952 1.677911 4.423875 2.761191 3.617552 7.153002 2.389802 7.027597 0.000000 5.099647 1.677841 6.181806 5.171924 2.287377 8.637823 3.653129 8.474493 2.577170 0.000000 1.745626 5.278216 2.600535 2.599082 5.338763 5.268033 2.670940 4.184625 3.740135 5.672801 0.000000 2.725554 4.993574 3.849767 2.954401 5.846581 4.188924 3.461778 3.690412 3.630694 5.683830 1.394767 0.000000 2.725113 6.431527 2.955424 3.848171 5.845380 5.349311 3.461511 3.690635 4.964689 6.581749 1.394844 2.415892 0.000000 4.535312 7.001511 5.179174 5.177694 7.155125 3.010945 5.150837 1.394938 5.804657 7.396520 2.789687 2.415892 2.416024 0.000000 4.023698 5.959479 4.985208 4.330785 6.747463 2.864169 4.656449 2.415906 4.799386 6.600641 2.415984 1.394886 2.789791 1.394830 0.000000 4.023346 7.207337 4.331883 4.983496 6.746526 4.389934 4.656276 2.416151 5.873766 7.388084 2.415938 2.789632 1.394888 1.394897 2.415995 0.000000 2.775591 2.378838 3.891464 3.053900 2.478784 7.498909 1.415477 6.982820 1.329945 2.327488 3.532873 3.841928 4.510813 5.724726 4.990549 5.522082 0.000000 4.092628 2.388043 5.038931 4.458576 1.343065 8.317796 2.490313 7.817590 2.336187 1.334839 4.743382 5.031105 5.532702 6.659357 6.019532 6.444755 1.421043 0.000000 6.884464 8.444505 7.647369 7.273826 9.068294 1.226725 7.408297 1.401382 7.554003 8.976607 5.168857 4.353757 4.927805 2.514780 2.959477 3.753175 7.700707 8.501326 0.000000 8.270515 9.853764 8.929429 8.734734 10.292099 2.381940 8.767208 2.409654 9.012227 10.301707 6.532289 5.823773 6.098579 3.768796 4.436506 4.791512 9.095572 9.821393 1.508146 0.000000 6.140061 4.283149 6.791415 6.725629 1.435068 9.997556 4.433915 9.337100 4.694843 2.624830 6.704833 7.112129 7.173071 8.319092 7.918786 7.973690 3.743859 2.378254 10.055334 11.214701 0.000000 2.891602 4.323472 4.204799 2.606110 5.842117 4.570295 3.543671 4.554103 3.028893 5.285514 2.167724 1.086275 3.408780 3.391416 2.140399 3.875707 3.599866 4.829760 4.987840 6.493011 7.062792 0.000000 2.890225 6.931213 2.606909 4.203246 5.835894 6.378678 3.540443 4.554798 5.446100 6.898466 2.167444 3.408550 1.086290 3.391838 3.875878 2.140878 4.787965 5.723930 5.866218 6.930025 7.167935 4.320969 0.000000 2.369848 4.449071 2.728370 3.463966 2.682615 7.996272 1.028046 6.855874 3.284263 3.971116 3.239204 4.217396 3.663421 5.562222 5.292393 4.862496 2.088946 2.661949 7.882434 9.159226 4.095592 4.459005 3.471353 0.000000 4.828716 6.051783 5.904194 4.884442 7.315689 2.184902 5.396343 2.718965 5.089294 6.862003 3.364985 2.103451 3.868707 2.193623 1.081068 3.422148 5.499048 6.476393 2.712055 4.212774 8.402435 2.386350 4.954977 6.114071 0.000000 4.871749 8.162644 4.940359 5.937499 7.350394 4.927269 5.438725 2.663023 6.852872 8.209532 3.395824 3.876708 2.146637 2.163289 3.406407 1.087150 6.383967 7.209393 4.063713 4.800443 8.528332 4.962832 2.448052 5.479688 4.339037 0.000000 6.430797 8.857703 6.852467 7.181311 8.681892 3.213380 6.967750 1.017969 7.764299 9.109372 4.709847 4.461929 3.932205 2.047862 3.303721 2.543099 7.583384 8.366289 2.068349 2.466055 9.733863 5.407134 4.613897 7.209880 3.722336 2.348013 0.000000 8.508441 10.542853 9.024277 8.993105 10.894915 3.077164 9.167157 2.689111 9.572268 11.010186 6.775580 6.183366 6.224659 4.029127 4.837030 4.889624 9.630451 10.442833 2.141104 1.093667 11.891280 6.913544 6.980565 9.535985 4.730180 4.762500 2.503038 0.000000 9.023990 10.237033 9.777803 9.365963 10.950547 2.507219 9.499475 3.344006 9.511298 10.772857 7.310807 6.454594 7.014376 4.623894 5.062364 5.759087 9.707156 10.409171 2.142065 1.093464 11.820342 6.992623 7.898647 9.953889 4.622547 5.851679 3.538547 1.780396 0.000000 8.494641 9.980154 9.118218 9.099965 10.096292 3.096124 8.821366 2.667997 9.200058 10.256594 6.760761 6.176965 6.201009 4.011189 4.831699 4.862388 9.152448 9.751446 2.142423 1.093615 10.939091 6.912568 6.950838 9.110982 4.734458 4.726212 2.465483 1.786643 1.779539 0.000000 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10.688150 4.712072 5.527816 3.298143 0.000000 9.071107 9.825216 9.861412 9.694461 11.708631 2.749074 9.532467 3.199036 8.886182 11.056568 7.214393 6.498576 6.857666 4.506555 5.107469 5.555492 9.635113 10.804682 2.153046 1.103434 12.929570 7.155976 7.726252 10.361895 4.710348 5.545391 3.312342 1.775443 0.000000 8.611988 10.275153 9.144495 9.367432 11.664049 3.366184 9.281362 2.574756 9.069196 11.358983 6.747622 6.323208 6.100783 3.984697 4.989721 4.704843 9.639890 10.900434 2.219331 1.103770 12.971576 7.170580 6.825360 10.021989 4.927391 4.417910 2.184037 1.794407 1.794627 0.000000 6.410389 5.607274 6.562139 6.924682 2.058279 11.915841 4.733540 11.177346 5.655516 3.866151 7.661775 8.258418 8.274266 9.930440 9.401347 9.410189 4.500744 3.297573 12.052870 13.366052 1.098515 8.008901 8.055422 4.087079 10.026784 10.040871 11.576293 14.198016 13.565031 13.493395 0.000000 6.617528 4.521040 7.132153 7.101520 2.127173 11.139609 4.780138 10.662469 4.991583 2.767297 7.545279 7.876681 8.249094 9.510419 8.887244 9.213272 4.117255 2.720393 11.377900 12.670177 1.103197 7.555997 8.244421 4.475022 9.363596 9.905124 11.138406 13.520857 12.740191 12.890371 1.818557 0.000000 6.390517 4.503092 6.924407 6.521344 2.127577 11.588590 4.783827 11.191123 4.976225 2.765441 7.647633 7.977931 8.525458 9.928016 9.160357 9.634425 4.102705 2.711740 11.913235 13.303737 1.103221 7.499987 8.506991 4.442681 9.632357 10.415996 11.734256 14.063050 13.475063 13.576044 1.818434 1.801322 0.000000 0.4284771 0.1202798 0.1039715 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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 12561 NPrTT= 63310 LenC2= 9987 LenP2D= 30535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1740.06799802574 -1739.87202203526 0.195975990482 -1740.50302434198 -0.631002306725 -1740.53093362340 -0.027909281418 -1740.74535198858 -0.214418365178 -1740.76914001511 -0.023788026528 -1740.77369145688 -0.004551441770 -1740.77456633443 -0.000874877550 -1740.77482880292 -0.000262468495 -1740.77483839709 -0.000009594168 -1740.77483917862 -0.000000781533 -1740.77486785759 -0.000028678970 -1740.77486901812 -0.000001160532 -1740.77486841366 0.000000604462 -1740.77486914745 -0.000000733784 -1740.77486916763 -0.000000020181 -1740.77486916832 -0.000000000696 -1740.77486916840 -0.000000000080 -1740.77486916850 -0.000000000093 -1740.77486916843 0.000000000065 -1740.77486917 20 1.737006035467e+03 -8.016191278918e+03 2.579958110716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24885809e+00 1.36434393e+00 2.98039260e+00 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 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032533488 0.082860291 0.028185813 0.010159037 0.055286792 -0.089671332 0.014666115 -0.136261947 0.095047570 0.027605112 -0.005013083 -0.157204176 -0.015703728 -0.034301111 0.028943140 0.023571949 0.011662044 -0.042946011 0.048569440 0.040250843 0.028496639 -0.003803843 0.000607338 0.003340058 -0.018153601 -0.019575183 0.002555912 0.010865013 0.007014410 0.015983331 -0.038100555 0.018731213 0.008242251 0.003067536 0.002960863 -0.005305712 0.000096857 -0.004561736 0.011098071 -0.009404669 0.010074403 -0.007703725 0.016847971 0.001628617 -0.019527266 0.003520834 -0.008017389 0.009702884 -0.028519842 -0.051281357 0.025472965 0.022639577 0.024230014 0.011969163 -0.021977872 -0.008159761 0.035401297 -0.004502208 0.001556439 0.002700152 0.011809893 0.010654803 0.010852749 0.004995337 -0.001690853 -0.004575643 0.003647753 -0.005640092 0.001732389 -0.001693923 -0.001033411 -0.003492177 -0.009577380 0.005043220 0.000831211 -0.003690295 -0.001109609 0.005168049 -0.004193918 0.000845061 0.002640683 -0.006842191 -0.004410301 0.003165968 -0.000865097 0.001832148 -0.002362653 -0.002319362 0.002870256 0.008070217 -0.002717857 -0.005924262 0.004817778 -0.000487695 0.005742704 -0.005267490 0.003025100 0.003128636 -0.006362105 0.157204176 0.031030782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1740.87237847435 -1740.87246906174 -0.000090587388 -1740.87246659210 0.000002469641 -1740.87246976729 -0.000003175186 -1740.87258030303 -0.000110535742 -1740.87258084546 -0.000000542434 -1740.87257900371 0.000001841750 -1740.87258172554 -0.000002721826 -1740.87258191874 -0.000000193197 -1740.87258192618 -0.000000007440 -1740.87258192666 -0.000000000483 -1740.87258192671 -0.000000000053 -1740.87258192675 -0.000000000037 -1740.87258192679 -0.000000000039 -1740.87258193 14 1.734506598962e+03 -7.880753582406e+03 2.514332470085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.317197 -88.157196 -18.833087 -18.779362 -18.776792 -18.759084 -14.068972 -14.053874 -14.044811 -14.040445 -10.031248 -10.021695 -10.007019 -9.986808 -9.967247 -9.966715 -9.945421 -9.941529 -9.938635 -9.927319 -9.923401 -7.907624 -7.755482 -5.927322 -5.926241 -5.924671 -5.779976 -5.774125 -5.764210 -1.016685 -0.990847 -0.974488 -0.924775 -0.894995 -0.889289 -0.864617 -0.811053 -0.806636 -0.734302 -0.711632 -0.705260 -0.690228 -0.661142 -0.648229 -0.601007 -0.591464 -0.567611 -0.546220 -0.539047 -0.515505 -0.506571 -0.490640 -0.457795 -0.452831 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-0.09960 -0.25927 -0.00129 -0.56519 1.78504 -0.12434 -0.10574 -1.20831 -0.30725 0.14109 0.16374 0.10464 -0.03580 0.01555 -0.13171 -0.09020 0.33362 0.05237 -0.04135 -0.15830 0.09009 -0.01652 -0.01286 -0.00283 0.45083 -0.01400 0.00407 -0.01064 -0.02099 -0.00989 0.02477 0.00855 0.00257 -0.00364 -0.00248 0.00043 -0.18366 -0.00586 -0.00308 0.00232 0.01685 -0.02198 0.00033 -0.00006 0.00783 0.02573 0.00171 -0.00822 -0.00038 -0.00277 0.05391 -0.00013 0.00218 0.00033 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74106 1.22734 0.97828 1.00454 1.14780 0.58936 1.79768 1.79589 1.79646 0.20956 0.20963 0.20777 0.70307 0.68066 0.70763 0.51877 0.45643 0.25758 0.74124 1.22706 0.98079 1.00557 1.14813 0.81142 1.78966 1.79918 1.80093 0.21254 0.21063 0.21028 0.58329 0.71071 0.73393 0.35330 0.56790 0.61740 1.13286 0.85888 0.98088 1.01312 1.23269 1.03213 0.99792 0.50497 0.39516 0.38689 1.13289 0.85885 0.98465 1.01740 1.22058 1.18757 0.84548 0.47607 0.46712 0.29034 1.13233 0.85939 0.94643 0.89053 1.04889 1.21900 1.16409 0.23069 0.42295 0.35820 1.13252 0.85919 0.97423 0.86281 1.25625 1.08402 1.03779 0.40392 0.37246 0.25969 1.15943 0.83083 0.83006 0.84648 1.06064 0.94049 1.01718 0.37289 0.23678 0.31725 1.15917 0.83109 0.82663 0.74352 0.99012 1.09528 1.02955 0.18655 0.35536 0.23906 1.16014 0.82992 0.89934 0.94823 1.00913 0.85137 0.93265 0.33301 0.22593 0.23417 1.16011 0.82997 0.89989 0.91501 0.96758 0.97013 0.86797 0.30724 0.27251 0.21478 1.17442 0.81390 0.75005 0.57573 0.77276 0.87571 0.93269 -0.01032 0.16082 0.03376 1.17440 0.81397 0.75919 0.55758 0.91896 0.79172 0.89860 -0.00292 0.10304 0.14578 1.17438 0.81406 0.75551 0.54444 0.89427 0.82955 0.89211 -0.00558 0.20044 0.13328 1.17442 0.81409 0.76961 0.31084 0.81467 0.82978 0.91653 -0.08056 0.06916 -0.12257 1.17435 0.81405 0.75259 0.56674 0.88970 0.83908 0.89576 0.03655 0.21708 0.15223 1.17433 0.81411 0.74700 0.55942 0.90747 0.83343 0.88782 0.16783 0.18407 0.15132 1.17435 0.81419 0.77866 0.21621 0.87120 0.84534 0.85524 0.12042 0.02618 0.04209 1.17440 0.81413 0.78776 0.20767 0.85661 0.86316 0.81947 0.10857 0.10944 0.07140 1.17459 0.81417 0.79632 0.24145 0.88714 0.76139 0.81639 0.07036 0.13433 0.07249 1.17418 0.81432 0.72644 0.72019 0.87272 0.94080 0.92669 0.15605 0.23580 0.21078 1.17438 0.81429 0.75367 0.68436 0.72181 0.92551 0.97764 0.08217 0.16613 0.19440 0.50326 0.19950 0.50592 0.20308 0.47589 0.16029 0.50222 0.17621 0.51367 0.25303 0.49618 0.19541 0.50266 0.23336 0.50271 0.23341 0.51092 0.27418 0.51269 0.24871 0.50929 0.24326 0.50906 0.24160 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 S S O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.970485 0.496043 -0.535514 -0.480957 -0.272500 -0.242882 -0.612042 -0.456313 -0.423895 -0.405189 -0.079522 -0.160321 -0.232458 0.504014 -0.338136 -0.426811 0.256116 0.187403 0.231351 -0.777984 -0.494367 0.297237 0.290997 0.363826 0.321562 0.233295 0.308411 0.263985 0.263876 0.214899 0.238600 0.247451 0.249338 0.00000 -1.25860450e+00 8.49689270e-01 2.22445438e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1991 2.1597 5.6540 6.8459 -85.4993 -154.1819 -136.6976 10.4178 -6.4647 2.3669 39.9603 -28.7223 -11.2380 10.4178 -6.4647 2.3669 -119.6744 -18.1734 -8.8495 -40.0594 4.3584 144.4451 -11.6177 -13.6525 -2.7020 1.6498 -7544.6608 -2330.9540 -987.3186 -187.6802 -124.4956 -178.0252 309.6270 -157.5403 246.3165 -2107.9220 -1763.7542 -549.1920 245.8278 -70.3561 28.9062 0 -1740.8725819 5.197E-9 1.381E-5 29.7094852,-21.3543354,-8.3551498,7.7453523,-4.8063262,1.759701 C01 [X(C11H12N4O4S2)] -1.2586045 0.8496893 2.2244544 @ -0.000009361 -0.000003840 0.000016777 -0.000002641 -0.000005764 0.000002583 -0.000003186 0.000013366 -0.000011087 -0.000004496 0.000010897 0.000001324 0.000001115 0.000002121 0.000003944 -0.000006357 0.000019168 -0.000041070 -0.000018858 -0.000013651 0.000024475 -0.000013333 0.000016274 -0.000013242 -0.000001423 0.000003283 -0.000005892 0.000002014 0.000009346 -0.000005619 0.000030189 -0.000015705 -0.000004917 -0.000012345 -0.000008965 -0.000000876 -0.000006823 0.000017633 0.000010592 0.000005892 -0.000006429 -0.000017097 0.000008274 0.000002169 -0.000005420 0.000001318 -0.000003859 0.000003750 0.000018700 0.000015883 -0.000010188 -0.000007330 -0.000012106 0.000003777 0.000008399 -0.000035164 0.000064132 0.000013786 -0.000027838 0.000043105 -0.000004849 -0.000005941 0.000006597 0.000004223 -0.000006455 0.000000486 -0.000002761 -0.000000960 0.000000376 0.000010457 -0.000005352 0.000003147 -0.000003651 -0.000000429 0.000001223 -0.000000510 0.000002575 0.000001125 0.000003944 0.000003832 -0.000002299 0.000000241 0.000009955 -0.000024099 -0.000001893 0.000007064 -0.000024244 -0.000008122 0.000009214 -0.000022477 -0.000001284 0.000003094 0.000001697 0.000001012 0.000004031 -0.000000264 -0.000000341 0.000002551 -0.000000317 316.2720999999998 AuxInfo=1/0/N:20,21,15,16,12,13,19,14,11,17,18,8,9,10,7,6,3,4,5,2,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:33SSO1O1OO1NNN2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2;s2;s1;s11;s11;s8;s12s14;s13s14;s7s9;s5s10s17;s6s8;s19;s5;s12;s13;s7;s15;s16;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000133315 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H12N4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2720999999998 0 1 AuxInfo=1/0/N:20,21,15,16,12,13,19,14,11,17,18,8,9,10,7,6,3,4,5,2,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:33SSO1O1OO1NNN2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2;s2;s1;s11;s11;s8;s12s14;s13s14;s7s9;s5s10s17;s6s8;s19;s5;s12;s13;s7;s15;s16;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3358.inp" -scrdir="/scratch/" chk=000133315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133315 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000041 0.084847 0.029574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.0419234778 250 576 250 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2720999999998 AuxInfo=1/0/N:20,21,15,16,12,13,19,14,11,17,18,8,9,10,7,6,3,4,5,2,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:33SSO1O1OO1NNN2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2;s2;s1;s11;s11;s8;s12s14;s13s14;s7s9;s5s10s17;s6s8;s19;s5;s12;s13;s7;s15;s16;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008513 0.000000 1.625897 6.407801 0.000000 1.618628 4.858900 2.835113 0.000000 4.583819 3.879628 5.064667 5.098471 0.000000 7.040546 7.699819 8.098186 7.355884 9.929308 0.000000 1.885827 3.904552 2.712621 2.876352 2.824312 7.653237 0.000000 6.069250 7.982519 6.732926 6.809184 9.281817 2.349196 6.794327 0.000000 3.260847 1.812412 4.717857 3.333083 3.629891 6.720330 2.408751 6.629517 0.000000 5.226467 1.806099 6.302154 5.308833 2.402153 9.101286 3.668455 9.029784 2.666802 0.000000 1.872801 5.342544 2.849707 2.864729 5.734918 5.283648 2.947394 4.197859 3.558521 5.966653 0.000000 2.837119 4.881867 4.133074 3.224643 6.232176 4.251547 3.657569 3.768139 3.276734 5.905495 1.403241 0.000000 2.803913 6.525528 3.055880 4.048251 6.487541 5.385032 3.766977 3.725262 4.769214 7.005871 1.404798 2.476606 0.000000 4.652315 6.892751 5.383767 5.423782 8.009496 2.985720 5.435709 1.419067 5.403128 7.860379 2.780165 2.449717 2.457911 0.000000 4.145897 5.778297 5.254253 4.592603 7.391679 2.895314 4.888706 2.496337 4.365714 6.934903 2.415044 1.409370 2.853691 1.424046 0.000000 4.114237 7.211576 4.450827 5.194330 7.601912 4.387113 4.963282 2.425727 5.564142 7.885129 2.403476 2.836289 1.405518 1.424641 2.468357 0.000000 2.871101 2.542114 4.016274 3.296802 2.442639 7.635672 1.385711 7.174438 1.344202 2.401205 3.660982 3.884159 4.695935 5.876115 5.073588 5.710448 0.000000 4.185737 2.522588 5.088104 4.509003 1.374952 8.892855 2.488168 8.501752 2.387549 1.333047 5.111570 5.332305 6.057426 7.251111 6.464376 7.066851 1.477938 0.000000 7.075182 8.319787 7.916048 7.616024 10.115708 1.263452 7.738112 1.403590 7.175030 9.559106 5.222604 4.474531 4.989961 2.543904 3.068868 3.776232 7.916843 9.204502 0.000000 8.479158 9.745037 9.195317 9.087059 11.476296 2.443713 9.129056 2.465216 8.643686 10.958490 6.609681 5.967468 6.186450 3.844322 4.571598 4.852161 9.348947 10.605959 1.525916 0.000000 6.047836 4.571258 6.469033 6.450494 1.482199 11.198943 4.305716 10.641219 4.809926 2.798573 7.203789 7.638084 7.945568 9.406075 8.765462 9.028770 3.784854 2.422911 11.425498 12.767084 0.000000 2.959223 4.137103 4.483095 2.858273 5.954309 4.707752 3.619049 4.673712 2.664388 5.326899 2.174182 1.093551 3.458182 3.449770 2.184681 3.929479 3.522493 4.913857 5.173135 6.696489 7.297443 0.000000 2.901695 7.085466 2.546079 4.314923 6.432135 6.429803 3.823927 4.614137 5.318961 7.317206 2.175869 3.458377 1.094210 3.460978 3.947464 2.189944 4.976599 6.232054 5.944285 7.037737 7.870390 4.346021 0.000000 2.436355 4.586477 2.661266 3.456637 2.441813 8.590679 1.030481 7.577179 3.305537 3.959684 3.721314 4.603877 4.317394 6.229782 5.813665 5.583126 2.074094 2.644043 8.598178 9.946371 3.875134 4.619952 4.119607 0.000000 5.017395 5.862053 6.244827 5.231012 7.995794 2.173744 5.660641 2.739530 4.701163 7.226802 3.414633 2.180719 3.944293 2.177975 1.090756 3.451970 5.622150 6.944582 2.772060 4.287146 9.306182 2.534053 5.038165 6.635975 0.000000 4.969202 8.200598 5.020285 6.141551 8.336272 4.897536 5.773841 2.639356 6.566619 8.780560 3.401659 3.933128 2.165614 2.190752 3.462148 1.096848 6.613370 7.913437 4.039836 4.812291 9.740236 5.026319 2.520721 6.275965 4.357109 0.000000 6.532251 8.770084 6.975852 7.415413 9.754623 3.222211 7.264063 1.022453 7.363691 9.695946 4.697725 4.524113 3.932620 2.074494 3.377741 2.529710 7.775964 9.083925 2.066899 2.528738 11.116440 5.506533 4.642812 7.956599 3.744296 2.292905 0.000000 9.050840 10.382486 9.788106 9.516809 12.265132 2.757954 9.845038 3.189980 9.285942 11.683483 7.205013 6.493172 6.845084 4.497830 5.103181 5.542026 10.055620 11.353345 2.153332 1.103563 13.578362 7.156688 7.708349 10.688149 4.712072 5.527816 3.298142 0.000000 9.071107 9.825216 9.861412 9.694461 11.708631 2.749075 9.532468 3.199036 8.886183 11.056569 7.214394 6.498577 6.857667 4.506556 5.107468 5.555492 9.635114 10.804682 2.153046 1.103434 12.929570 7.155977 7.726252 10.361896 4.710348 5.545392 3.312342 1.775443 0.000000 8.611988 10.275153 9.144495 9.367432 11.664049 3.366185 9.281362 2.574755 9.069196 11.358983 6.747622 6.323208 6.100783 3.984697 4.989720 4.704843 9.639890 10.900433 2.219331 1.103770 12.971576 7.170581 6.825360 10.021989 4.927392 4.417910 2.184037 1.794407 1.794627 0.000000 6.410389 5.607274 6.562140 6.924681 2.058279 11.915840 4.733540 11.177346 5.655515 3.866150 7.661774 8.258418 8.274265 9.930439 9.401347 9.410188 4.500744 3.297573 12.052870 13.366052 1.098515 8.008900 8.055422 4.087079 10.026783 10.040871 11.576293 14.198016 13.565031 13.493395 0.000000 6.617528 4.521040 7.132154 7.101520 2.127173 11.139609 4.780139 10.662469 4.991583 2.767296 7.545279 7.876681 8.249094 9.510419 8.887244 9.213273 4.117255 2.720393 11.377901 12.670178 1.103197 7.555997 8.244422 4.475023 9.363596 9.905125 11.138407 13.520857 12.740191 12.890371 1.818557 0.000000 6.390517 4.503092 6.924408 6.521344 2.127577 11.588590 4.783827 11.191123 4.976225 2.765441 7.647633 7.977931 8.525457 9.928016 9.160357 9.634424 4.102705 2.711740 11.913236 13.303737 1.103221 7.499987 8.506992 4.442681 9.632356 10.415997 11.734256 14.063050 13.475063 13.576044 1.818434 1.801321 0.000000 C11H12N4O4S2 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 0 316.2720999999998 AuxInfo=1/0/N:20,21,15,16,12,13,19,14,11,17,18,8,9,10,7,6,3,4,5,2,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:33SSO1O1OO1NNN2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2;s2;s1;s11;s11;s8;s12s14;s13s14;s7s9;s5s10s17;s6s8;s19;s5;s12;s13;s7;s15;s16;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4284771 0.1202798 0.1039715 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= 12561 NPrTT= 63310 LenC2= 9987 LenP2D= 30535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1740.14036833053 -1738.97747436126 1.162893969272 -1740.08510146166 -1.107627100403 -1740.28358710760 -0.198485645936 -1740.72901549029 -0.445428382689 -1740.79462605232 -0.065610562028 -1740.86115521621 -0.066529163888 -1740.86898198496 -0.007826768758 -1740.87192165625 -0.002939671285 -1740.87248490748 -0.000563251230 -1740.87255292824 -0.000068020759 -1740.87256204479 -0.000009116555 -1740.87256375747 -0.000001712674 -1740.87257135014 -0.000007592670 -1740.87257204805 -0.000000697917 -1740.87257125086 0.000000797194 -1740.87257290193 -0.000001651068 -1740.87257302450 -0.000000122576 -1740.87257302984 -0.000000005336 -1740.87257303068 -0.000000000843 -1740.87257303086 -0.000000000180 -1740.87257303082 0.000000000038 -1740.87257303089 -0.000000000071 -1740.87257303 23 1.734506680814e+03 -7.880753832924e+03 2.514332655601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 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= 680000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.73D+02 1.40D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.91D+02 3.06D+00. 99 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.06D+00 2.05D-01. 99 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.22D-03 1.12D-02. 90 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.46D-06 1.99D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.28D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.27D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.645 15.231 216.989 4.281 -29.291 142.138 458.388 43.796 533.344 1.872 -136.238 338.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3141.500S Sat Jul 8 21:45:47 2017 -88.31720 -88.15719 -18.83308 -18.77937 -18.77680 -18.75909 -14.06897 -14.05387 -14.04481 -14.04044 -10.03125 -10.02169 -10.00701 -9.98680 -9.96725 -9.96671 -9.94542 -9.94153 -9.93864 -9.92731 -9.92340 -7.90763 -7.75548 -5.92732 -5.92624 -5.92467 -5.77997 -5.77412 -5.76421 -1.01668 -0.99085 -0.97449 -0.92477 -0.89500 -0.88929 -0.86462 -0.81105 -0.80663 -0.73430 -0.71163 -0.70526 -0.69023 -0.66114 -0.64823 -0.60101 -0.59146 -0.56761 -0.54622 -0.53905 -0.51550 -0.50657 -0.49064 -0.45780 -0.45283 -0.45164 -0.44182 -0.43369 -0.42609 -0.42111 -0.41185 -0.40661 -0.40354 -0.39469 -0.39115 -0.37891 -0.37146 -0.36521 -0.36379 -0.34251 -0.33783 -0.32616 -0.32350 -0.30553 -0.30227 -0.29247 -0.26933 -0.26230 -0.26030 -0.25516 -0.25225 -0.24757 -0.24577 -0.22679 -0.22531 -0.20836 -0.11302 -0.09002 -0.08010 -0.06724 -0.06430 -0.05019 -0.03091 -0.01818 -0.00743 0.00959 0.02506 0.02813 0.02955 0.07527 0.08062 0.08714 0.09410 0.09609 0.11162 0.12509 0.14058 0.14732 0.14933 0.15055 0.15651 0.15978 0.17549 0.17893 0.19123 0.19394 0.20377 0.21315 0.21637 0.22971 0.23088 0.24135 0.24719 0.24994 0.25641 0.27025 0.28110 0.28388 0.28690 0.29595 0.30274 0.30608 0.31203 0.32082 0.32564 0.33838 0.34706 0.35571 0.36397 0.36857 0.37036 0.37981 0.38450 0.39221 0.40288 0.40767 0.41389 0.41977 0.41999 0.42945 0.44185 0.45708 0.46320 0.46941 0.47084 0.48451 0.49003 0.49341 0.50181 0.51374 0.54394 0.54914 0.55433 0.56064 0.57087 0.57601 0.59787 0.60023 0.61084 0.62477 0.63655 0.64010 0.65141 0.66051 0.69042 0.69367 0.71690 0.73073 0.74619 0.74786 0.75349 0.75968 0.76778 0.78720 0.79273 0.80663 0.81604 0.82441 0.84238 0.85178 0.87126 0.89096 0.91439 0.91870 0.92881 0.94159 0.97794 0.97966 1.01263 1.02327 1.03140 1.03505 1.03800 1.06708 1.08531 1.10546 1.11056 1.12468 1.17044 1.18660 1.20071 1.27327 1.29737 1.32944 1.34542 1.38096 1.42300 1.42811 1.45724 1.57704 1.66272 1.70681 5.04076 5.04906 5.07657 5.09068 5.11903 5.13810 7.23015 7.38057 22.25864 22.29385 22.38703 22.49238 22.52173 22.54735 22.59082 22.59917 22.60542 22.69157 22.75384 31.44038 31.46177 31.46787 31.51743 41.41990 41.44295 41.49904 41.52197 191.44583 191.62325 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 S S O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.970260 0.496054 -0.535483 -0.480916 -0.272515 -0.242867 -0.611953 -0.456288 -0.423928 -0.405211 -0.079281 -0.160424 -0.232559 0.504031 -0.338037 -0.426852 0.256135 0.187447 0.231300 -0.777990 -0.494356 0.297262 0.291035 0.363805 0.321502 0.233294 0.308403 0.263986 0.263871 0.214902 0.238598 0.247446 0.249328 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 O O O O N N N N C C C C C C C C C C C 0.970260 0.496054 -0.535483 -0.480916 -0.272515 -0.242867 -0.248148 -0.147885 -0.423928 -0.405211 -0.079281 0.136838 0.058476 0.504031 -0.016534 -0.193558 0.256135 0.187447 0.231300 -0.035230 0.241017 0.00000 -1.14997349e+00 2.33970744e-02 -2.43546771e+00 2.97644541e+02 1.52305754e+01 2.16988814e+02 4.28104848e+00 -2.92909494e+01 1.42137952e+02 -6.3744 -4.6113 -0.0008 0.0007 0.0012 1.2486 13.2444 17.5345 32.8378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8379 17.3830 32.8105 46.5873 57.2836 73.6385 75.6033 91.7341 102.9697 119.9727 139.1258 145.9044 176.2903 184.8686 203.8917 211.8573 222.9243 251.7886 298.3175 310.8655 328.9382 351.4778 381.6053 399.4809 411.6554 424.4015 456.7988 464.4069 491.6308 525.4608 527.5691 547.6947 561.3446 596.5349 618.1255 647.2096 654.0330 674.7823 687.4283 718.3701 728.7315 746.9808 810.6795 824.9832 831.5324 852.6884 856.5638 930.0856 956.6827 963.7767 965.6039 984.1595 989.4561 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