Gaussian 09 GINC-KIMIK2123 CBGUSER 000051992 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30591.inp" -scrdir="/scratch/" chk=000051992.chk nprocshared=8 mem=31GB #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 000051992 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 17 17 17 10 15 17 7 12 5 7 10 18 6 19 20 8 21 22 9 9 23 24 25 26 11 12 13 14 15 27 16 28 16 29 30 31 32 1.2271 1.3607 1.4268 1.2936 1.4027 1.5337 1.5113 1.5099 1.098 1.5298 1.0968 1.0984 1.5281 1.0969 1.0959 1.5119 1.5227 1.0956 1.0971 1.0956 1.0949 1.4746 1.3988 1.4004 1.4018 1.3934 1.087 1.3961 1.0881 1.392 1.0847 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 5 5 5 7 7 10 4 4 4 6 6 19 5 5 5 8 8 21 3 3 4 6 6 6 9 9 23 7 7 7 8 8 25 1 1 4 10 10 12 3 3 11 11 11 15 12 12 16 2 2 13 14 14 15 2 2 2 30 30 31 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 12 7 10 18 10 18 18 6 19 20 19 20 20 8 21 22 21 22 22 4 9 9 9 23 24 23 24 24 8 25 26 25 26 26 4 11 11 12 13 13 11 14 14 15 27 27 16 28 28 13 16 16 15 29 29 30 31 32 31 32 32 117.0861 119.8551 108.513 109.9427 109.8126 115.1086 106.5761 106.7568 112.0959 110.1898 109.8166 109.0072 109.1296 106.4332 111.5254 109.5197 109.5227 109.6024 109.5384 107.0253 124.5951 118.7742 116.6201 111.4651 109.7198 109.1267 109.7216 109.5542 107.1523 109.2588 108.1729 110.232 110.6671 110.3862 108.0909 122.248 120.5593 117.1872 119.1993 119.8307 120.9699 123.9053 117.7689 118.3252 119.8303 121.0123 119.1574 120.971 120.0087 119.0203 120.0433 120.046 119.9107 119.9929 116.1166 123.8905 111.5514 111.5528 107.1686 112.271 106.9688 106.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 12 12 7 7 7 7 7 10 10 10 18 18 18 5 5 10 10 18 18 5 5 7 7 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 4 4 4 6 6 6 23 23 23 24 24 24 1 1 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 27 27 12 12 28 28 2 2 13 13 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 7 7 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 13 16 30 31 32 4 9 11 14 6 19 20 6 19 20 6 19 20 3 9 3 9 3 9 1 11 1 11 1 11 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 13 12 13 3 14 3 14 15 27 15 27 16 28 16 28 2 16 2 16 15 29 15 29 14 29 14 29 -179.9973 -0.0048 63.216 -63.2326 179.9881 0.7429 179.5148 1.3777 -178.906 -52.6645 -174.2521 68.8179 -179.358 59.0543 -57.8756 63.4664 -58.1212 -175.0512 -127.2996 53.9045 -3.6477 177.5564 114.4965 -64.2995 -53.5285 127.3238 -176.4205 4.4319 65.5367 -113.6109 55.9269 -65.5705 177.3457 178.1903 56.6929 -60.3908 -65.9491 172.5535 55.4697 -56.0458 -177.7903 65.087 65.4036 -56.3408 -173.4636 -177.4555 60.8 -56.3228 126.4047 -113.0529 4.9362 -54.726 65.8164 -176.1946 53.4621 -65.5432 174.8372 175.2055 56.2002 -63.4194 -67.421 173.5738 53.9541 178.0684 -1.8251 -2.7687 177.3378 -0.2479 -179.9628 179.6443 -0.0705 179.9809 -0.0809 0.0893 -179.9725 -179.7303 0.2203 0.0023 179.9529 179.9542 -0.0384 0.0149 -179.9777 0.0474 179.9982 -179.9037 0.0471 179.9785 0.0317 -0.029 -179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7883 LenP2D= 26322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00508 0.00648 0.01253 0.01339 0.01443 0.01746 0.01995 0.02044 0.02101 0.02110 0.02128 0.02165 0.02171 0.02188 0.02211 0.02358 0.02676 0.03099 0.03973 0.04150 0.04347 0.04816 0.05049 0.05410 0.05637 0.06042 0.06400 0.07042 0.07982 0.08148 0.08164 0.08474 0.09129 0.10140 0.10721 0.10910 0.12097 0.14608 0.15243 0.15823 0.16000 0.16002 0.16047 0.16389 0.16425 0.18775 0.21251 0.22269 0.22873 0.23586 0.24702 0.24975 0.25039 0.25431 0.26765 0.28181 0.28548 0.28869 0.30274 0.30767 0.30946 0.31022 0.33778 0.33883 0.33990 0.34015 0.34044 0.34063 0.34133 0.34155 0.34186 0.34204 0.34261 0.34313 0.35006 0.35077 0.35261 0.36899 0.38996 0.40890 0.42421 0.44103 0.45384 0.45990 0.46841 0.49609 0.54730 0.67036 0.89156 RFO step: Lambda=-1.96791582D-07. 1 2 0.00117008 0.00000093 0.00000250 0.00000241 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 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.39709 2.64707 2.77043 2.48652 2.69415 2.97078 2.87956 2.89603 2.10010 2.91725 2.08725 2.09379 2.92324 2.09671 2.09168 2.85976 2.94282 2.09049 2.09397 2.09850 2.08428 2.80831 2.71336 2.66674 2.67310 2.66863 2.06789 2.66298 2.06762 2.68891 2.06752 2.09249 2.09254 2.07791 2.05524 2.07606 1.90254 1.92582 1.84626 2.01881 1.89395 1.86817 1.93434 1.88254 1.90130 1.94922 1.91723 1.87759 1.94630 1.90764 1.91154 1.91137 1.92044 1.86471 2.18452 2.08566 2.01163 1.94262 1.92828 1.91007 1.91043 1.90155 1.86925 1.93244 1.90767 1.90180 1.89369 1.94310 1.88426 2.09878 2.14522 2.03917 2.08257 2.09783 2.10274 2.16353 2.05143 2.06823 2.09652 2.08750 2.09917 2.11573 2.05740 2.11006 2.01699 2.17271 2.09349 2.08967 2.08261 2.11090 1.94275 1.94291 1.83218 1.91541 1.91446 1.91446 -3.13800 0.00390 1.07106 -1.07200 3.14108 -0.03533 -3.11773 0.00652 -3.13284 -0.96259 -3.10133 1.14875 3.08571 0.94697 -1.08613 1.07094 -1.06780 -3.10091 -2.11918 0.96545 0.06236 -3.13619 2.16115 -1.03741 -1.02486 2.11049 3.08883 -0.05901 0.97610 -2.17174 0.99146 -1.12440 3.12140 3.09095 0.97509 -1.06229 -1.11044 3.05689 1.01950 -0.96119 -3.08749 1.14162 1.15249 -0.97381 -3.02788 -3.08599 1.07090 -0.98318 2.14117 -2.05690 -0.00154 -0.94693 1.13819 -3.08963 0.91250 -1.18101 3.03102 3.04913 0.95563 -1.11553 -1.19532 2.99436 0.92320 -3.11156 0.01953 0.03646 -3.11563 -0.00868 3.13066 -3.13974 -0.00040 -3.13239 0.00799 -0.00142 3.13896 3.14113 -0.00012 0.00164 -3.13960 -3.13928 0.00203 0.00353 -3.13835 -0.00106 3.14092 3.14018 -0.00102 3.14048 -0.00151 -0.00080 3.14040 0.00007 -0.00002 -0.00009 -0.00005 -0.00001 -0.00007 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 0.00003 -0.00003 -0.00006 0.00001 -0.00001 -0.00006 0.00000 -0.00006 -0.00001 0.00003 0.00002 -0.00003 0.00004 -0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00002 0.00002 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00027 -0.00049 -0.00005 -0.00004 -0.00022 0.00024 0.00023 0.00005 0.00007 0.00002 0.00002 0.00000 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 0.00002 0.00016 0.00005 -0.00007 -0.00002 0.00010 0.00001 0.00001 0.00001 0.00002 0.00004 0.00011 0.00011 0.00000 0.00003 0.00004 0.00026 -0.00007 0.00031 -0.00011 -0.00029 -0.00009 0.00024 0.00006 -0.00005 -0.00013 0.00001 -0.00014 0.00006 0.00001 -0.00016 -0.00007 0.00008 0.00007 0.00008 0.00006 -0.00013 -0.00017 0.00005 0.00006 0.00005 0.00001 0.00001 -0.00010 0.00003 -0.00002 -0.00012 0.00016 0.00006 0.00006 -0.00001 -0.00005 0.00006 -0.00015 0.00009 -0.00002 0.00009 -0.00007 -0.00003 -0.00001 0.00005 0.00003 0.00005 -0.00007 0.00009 -0.00004 -0.00004 0.00003 0.00015 -0.00018 0.00017 0.00018 0.00010 -0.00037 -0.00003 -0.00002 -0.00007 -0.00007 -0.00009 0.00014 0.00002 0.00025 -0.00007 0.00013 0.00002 0.00081 0.00078 0.00094 0.00080 0.00077 0.00093 0.00077 0.00073 0.00089 -0.00072 -0.00041 -0.00067 -0.00036 -0.00107 -0.00075 0.00102 0.00093 0.00080 0.00071 0.00130 0.00121 -0.00051 -0.00047 -0.00047 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0.00103 0.00098 0.00117 0.00100 0.00095 0.00114 0.00097 0.00091 0.00110 0.00041 -0.00030 0.00041 -0.00030 0.00004 -0.00067 -0.00012 -0.00030 -0.00042 -0.00060 0.00012 -0.00006 -0.00053 -0.00044 -0.00046 -0.00050 -0.00040 -0.00043 -0.00064 -0.00054 -0.00056 -0.00078 -0.00057 -0.00089 -0.00076 -0.00055 -0.00086 -0.00066 -0.00045 -0.00077 -0.00160 -0.00221 -0.00173 -0.00093 -0.00155 -0.00106 0.00158 0.00189 0.00184 0.00152 0.00183 0.00178 0.00161 0.00192 0.00187 0.00019 0.00031 0.00037 0.00050 0.00012 -0.00002 -0.00001 -0.00015 -0.00010 -0.00009 0.00003 0.00003 0.00003 -0.00002 0.00016 0.00012 0.00009 0.00008 0.00009 0.00007 -0.00005 -0.00004 -0.00001 0.00000 -0.00008 -0.00009 -0.00007 -0.00008 2.39715 2.64688 2.76991 2.48642 2.69411 2.97055 2.87963 2.89616 2.10013 2.91720 2.08724 2.09379 2.92317 2.09672 2.09168 2.85965 2.94306 2.09046 2.09397 2.09849 2.08427 2.80819 2.71348 2.66666 2.67298 2.66871 2.06789 2.66289 2.06764 2.68884 2.06753 2.09262 2.09267 2.07786 2.05552 2.07597 1.90294 1.92564 1.84655 2.01871 1.89360 1.86814 1.93457 1.88245 1.90126 1.94919 1.91724 1.87749 1.94628 1.90773 1.91137 1.91126 1.92060 1.86477 2.18465 2.08575 2.01137 1.94222 1.92848 1.91023 1.91037 1.90158 1.86933 1.93207 1.90779 1.90214 1.89331 1.94321 1.88444 2.09880 2.14519 2.03917 2.08257 2.09780 2.10277 2.16356 2.05146 2.06816 2.09648 2.08742 2.09929 2.11580 2.05729 2.11009 2.01707 2.17265 2.09347 2.08969 2.08302 2.11048 1.94295 1.94307 1.83260 1.91467 1.91446 1.91448 -3.13818 0.00372 1.07093 -1.07143 3.14131 -0.03526 -3.11691 0.00616 -3.13306 -0.96155 -3.10036 1.14992 3.08672 0.94791 -1.08500 1.07191 -1.06689 -3.09981 -2.11877 0.96515 0.06278 -3.13649 2.16119 -1.03807 -1.02498 2.11019 3.08841 -0.05962 0.97622 -2.17181 0.99093 -1.12484 3.12094 3.09045 0.97469 -1.06272 -1.11107 3.05635 1.01894 -0.96198 -3.08807 1.14073 1.15174 -0.97435 -3.02874 -3.08665 1.07045 -0.98394 2.13957 -2.05912 -0.00326 -0.94786 1.13664 -3.09069 0.91408 -1.17912 3.03286 3.05065 0.95745 -1.11375 -1.19371 2.99628 0.92507 -3.11138 0.01984 0.03683 -3.11513 -0.00856 3.13064 -3.13975 -0.00055 -3.13249 0.00790 -0.00140 3.13900 3.14116 -0.00013 0.00180 -3.13949 -3.13918 0.00211 0.00362 -3.13828 -0.00111 3.14088 3.14017 -0.00102 3.14039 -0.00160 -0.00087 3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.006196 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.598428e-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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 17 17 17 10 15 17 7 12 5 7 10 18 6 19 20 8 21 22 9 9 23 24 25 26 11 12 13 14 15 27 16 28 16 29 30 31 32 1.2685 1.4008 1.466 1.3158 1.4257 1.5721 1.5238 1.5325 1.1113 1.5437 1.1045 1.108 1.5469 1.1095 1.1069 1.5133 1.5573 1.1062 1.1081 1.1105 1.103 1.4861 1.4358 1.4112 1.4145 1.4122 1.0943 1.4092 1.0941 1.4229 1.0941 1.1073 1.1073 1.0996 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 7 5 5 5 7 7 10 4 4 4 6 6 19 5 5 5 8 8 21 3 3 4 6 6 6 9 9 23 7 7 7 8 8 25 1 1 4 10 10 12 3 3 11 11 11 15 12 12 16 2 2 13 14 14 15 2 2 2 30 30 31 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 12 7 10 18 10 18 18 6 19 20 19 20 20 8 21 22 21 22 22 4 9 9 9 23 24 23 24 24 8 25 26 25 26 26 4 11 11 12 13 13 11 14 14 15 27 27 16 28 28 13 16 16 15 29 29 30 31 32 31 32 32 117.7568 118.9495 109.0077 110.3415 105.7828 115.6694 108.5152 107.0385 110.8292 107.8615 108.9366 111.6819 109.849 107.578 111.5151 109.2996 109.5233 109.5136 110.0329 106.8401 125.1639 119.4993 115.2578 111.304 110.4824 109.4389 109.4595 108.9506 107.1 110.7207 109.3014 108.9651 108.5003 111.3315 107.9603 120.2511 122.9118 116.8361 119.3225 120.1967 120.478 123.961 117.5383 118.5006 120.1216 119.6047 120.2737 121.2223 117.8801 120.8976 115.5653 124.4868 119.9479 119.7295 119.3248 120.9457 111.3115 111.3205 104.9761 109.7452 109.6907 109.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 17 15 15 15 12 12 7 7 7 7 7 10 10 10 18 18 18 5 5 10 10 18 18 5 5 7 7 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 4 4 4 6 6 6 23 23 23 24 24 24 1 1 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 27 27 12 12 28 28 2 2 13 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 17 17 17 7 7 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 13 16 30 31 32 4 9 11 14 6 19 20 6 19 20 6 19 20 3 9 3 9 3 9 1 11 1 11 1 11 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 13 12 13 3 14 3 14 15 27 15 27 16 28 16 28 2 16 2 16 15 29 15 29 14 29 14 -179.7941 0.2233 61.3671 -61.4212 179.9708 -2.0241 -178.6327 0.3738 -179.4985 -55.1522 -177.6932 65.8185 176.7984 54.2573 -62.2309 61.3604 -61.1806 -177.6689 -121.4201 55.3163 3.5731 -179.6905 123.8247 -59.4389 -58.72 120.922 176.9768 -3.3811 55.9263 -124.4317 56.8065 -64.4235 178.8429 177.0987 55.8686 -60.865 -63.6233 175.1467 58.413 -55.0723 -176.9004 65.4098 66.033 -55.795 -173.4849 -176.8141 61.3578 -56.332 122.6799 -117.8519 -0.088 -54.2548 65.2133 -177.0228 52.2823 -67.6666 173.6647 174.7023 54.7535 -63.9152 -68.4869 171.5642 52.8955 -178.2795 1.1189 2.0889 -178.5127 -0.4974 179.3737 -179.8941 -0.023 -179.4729 0.4579 -0.0815 179.8493 179.9736 -0.0066 0.0942 -179.886 -179.8674 0.1161 0.2023 -179.8142 -0.0606 179.9617 179.919 -0.0587 179.936 -0.0866 -0.0458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.049983 0.000000 4.129879 5.575204 0.000000 2.400601 6.189541 2.485467 0.000000 2.932742 7.172592 3.548812 1.533702 0.000000 4.390928 8.528236 4.101806 2.541226 1.529841 0.000000 3.695732 6.359528 1.293610 1.511314 2.471492 2.881344 0.000000 5.210261 8.605666 3.498528 2.981941 2.528074 1.528135 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13246 0.85921 0.97306 0.84762 1.33910 1.08712 0.97199 0.43078 0.19837 0.34184 1.13221 0.85946 0.93981 0.88103 0.97988 1.18862 1.30477 0.12683 0.35381 0.46412 1.15968 0.83030 0.88448 0.73191 0.93669 1.17031 0.85050 -0.13871 0.27214 0.27761 1.17418 0.81393 0.72296 0.60179 0.89776 0.88605 0.91043 0.07455 0.02894 0.17692 1.17425 0.81419 0.72509 0.62318 0.85826 0.92899 0.88894 0.06390 0.20533 0.16036 1.17425 0.81423 0.72381 0.61727 0.88061 0.87170 0.92642 0.13143 0.07135 0.21140 1.17445 0.81389 0.76853 0.39558 0.91612 0.89932 0.72170 -0.06399 0.11424 0.18852 1.17425 0.81425 0.72569 0.60688 0.90817 0.87305 0.89849 0.17005 0.06990 0.16684 1.17421 0.81414 0.72587 0.64018 0.87497 0.92764 0.90156 0.10091 0.20853 0.16486 1.17451 0.81367 0.78765 0.32278 0.94363 0.87979 0.68633 0.06417 0.07572 0.17353 1.17427 0.81373 0.75138 0.43755 0.91996 0.92866 0.79850 -0.08361 -0.18724 0.23827 1.17428 0.81377 0.76310 0.37244 0.88810 0.92907 0.80396 0.02373 0.05161 0.20886 1.17428 0.81396 0.74757 0.57593 0.91203 0.96684 0.77044 0.10700 0.20823 0.21146 1.17437 0.81392 0.75342 0.55598 0.92208 0.95535 0.74762 0.03832 0.19602 0.22416 1.17437 0.81392 0.77721 0.27177 0.81551 0.94230 0.81779 -0.07289 -0.09247 0.19145 1.17428 0.81403 0.74901 0.53527 0.94831 0.92202 0.78902 0.11022 0.06486 0.27854 1.17427 0.81430 0.74888 0.67995 0.81869 0.87933 0.97098 0.13752 0.15989 0.17949 0.50949 0.21705 0.51527 0.23114 0.51638 0.26131 0.51848 0.28138 0.51878 0.25503 0.51958 0.26205 0.51763 0.26426 0.51583 0.26452 0.51416 0.23574 0.50900 0.19239 0.51641 0.22044 0.51940 0.22080 0.51649 0.25885 0.51651 0.25880 0.51593 0.22965 0.4331 -2.6619 0.2937 2.7129 -70.5612 -110.2066 -98.7533 -8.3782 2.2087 0.1530 22.6125 -17.0329 -5.5796 -8.3782 2.2087 0.1530 94.0876 -22.4739 -6.2538 12.7872 -32.3586 6.1105 -4.0202 5.1958 3.1020 -3.1861 -4373.2530 -1099.8545 -209.0866 -118.0363 57.5066 7.0325 4.3070 7.3882 -3.9802 -1019.7299 -889.6873 -213.6453 -3.0337 -1.0370 1.0292 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 0 214.1552999999999 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103776 0.000000 4.230240 5.671557 0.000000 2.432357 6.235015 2.522455 0.000000 3.013952 7.167688 3.582956 1.572067 0.000000 4.440883 8.561796 4.154831 2.565238 1.543742 0.000000 3.756432 6.435970 1.315808 1.523800 2.520670 2.938046 0.000000 5.294438 8.690891 3.548316 3.007318 2.554931 1.546910 2.526430 0.000000 4.991640 7.926762 2.445916 2.565151 2.992966 2.562900 1.513318 1.557272 0.000000 1.268485 4.890099 2.962233 1.532514 2.548520 3.915223 2.587223 4.443142 3.948410 0.000000 2.421992 3.687306 2.526126 2.571642 3.674477 4.960498 2.864971 5.112848 4.377743 1.486093 0.000000 3.694862 4.246383 1.425681 2.883812 4.031525 5.007405 2.362193 4.714810 3.760983 2.521921 1.435847 0.000000 2.889336 2.379850 3.800594 3.876995 4.848130 6.242267 4.273509 6.485719 5.786558 2.511870 1.411176 2.471542 0.000000 4.868318 3.762022 2.428639 4.298019 5.390546 6.332049 3.628632 5.878662 4.873241 3.808279 2.449675 1.414542 2.826710 0.000000 4.299971 1.400772 4.272411 5.017203 6.023230 7.341238 5.077900 7.365592 6.554386 3.808017 2.446591 2.848177 1.412176 2.449329 0.000000 5.121201 2.498794 3.736369 5.187871 6.251824 7.380556 4.819641 7.105215 6.169957 4.316757 2.830718 2.460343 2.454618 1.409188 1.422910 0.000000 6.535861 1.466049 6.532144 7.471105 8.430508 9.766582 7.468732 9.741915 8.909072 6.219221 4.899770 5.149596 3.723356 4.300333 2.454438 2.891902 0.000000 2.694639 6.860167 3.235771 1.111326 2.157967 2.760178 2.152334 3.344962 2.807074 2.140497 3.297990 3.662246 4.512963 5.047689 5.693634 5.916011 8.122928 0.000000 2.679031 7.334333 4.495711 2.180948 1.104526 2.205228 3.464382 3.524339 3.996230 2.715910 4.053833 4.723829 5.031052 6.085686 6.327556 6.778647 8.684347 2.462285 0.000000 3.340144 6.858884 3.558205 2.197625 1.107986 2.184561 2.798543 2.830383 3.386388 2.798740 3.601969 3.881337 4.678975 5.110299 5.737223 5.920511 8.057503 3.077672 1.785161 0.000000 4.607396 9.038761 4.651666 2.832874 2.178625 1.109532 3.345373 2.184174 2.851811 4.213735 5.393156 5.515613 6.671152 6.882926 7.833476 7.925780 10.284969 2.568546 2.513852 3.096180 0.000000 5.098266 9.266802 5.084728 3.525096 2.179536 1.106870 3.945598 2.188875 3.522582 4.720682 5.781211 5.884696 6.987863 7.172698 8.096033 8.177699 10.479744 3.768107 2.547455 2.505776 1.779829 0.000000 6.293232 9.764437 4.458942 4.000539 3.515627 2.194152 3.476952 1.106240 2.190132 5.484182 6.177207 5.715265 7.563062 6.828729 8.425016 8.103795 10.792443 4.148060 4.371376 3.846657 2.502083 2.544204 0.000000 5.573181 8.523576 3.555341 3.436327 2.839903 2.182130 2.833525 1.108083 2.184885 4.671185 5.138802 4.645196 6.445717 5.675237 7.213399 6.880655 9.501115 4.050004 3.855850 2.665752 3.095830 2.496957 1.781148 0.000000 5.197532 8.439412 3.150201 2.861879 3.430581 2.853366 2.152729 2.180761 1.110480 4.278014 4.865358 4.378873 6.256521 5.519705 7.092589 6.778300 9.461260 2.652657 4.259849 4.091082 2.694512 3.859067 2.473707 3.088915 0.000000 5.867330 8.192356 2.521762 3.495518 3.973525 3.525454 2.142790 2.211607 1.102955 4.727682 4.863934 3.946119 6.231922 4.801031 6.793751 6.182022 9.027952 3.810307 5.022708 4.176250 3.875655 4.369630 2.572183 2.495890 1.790262 0.000000 2.581336 2.588010 4.691817 4.235801 5.059031 6.538469 4.947849 7.013960 6.440730 2.719706 2.171315 3.460315 1.094282 3.920977 2.179399 3.448877 4.050657 4.755915 5.001004 4.950733 6.899526 7.213692 8.093467 7.028464 6.835251 7.012957 0.000000 5.815151 4.672609 2.602343 4.891359 5.940837 6.675242 3.914608 5.974243 4.904444 4.674525 3.433274 2.155354 3.920684 1.094138 3.448611 2.183218 4.973677 5.616750 6.756588 5.644863 7.244474 7.514312 6.821747 5.714688 5.581487 4.585316 5.014907 0.000000 6.198338 2.787061 4.594691 6.246120 7.295497 8.380226 5.766629 8.004424 7.039567 5.410740 3.924736 3.442974 3.451502 2.166340 2.196082 1.094086 2.585313 6.969537 7.850704 6.916616 8.947966 9.165961 8.969746 7.720954 7.663604 6.928419 4.361814 2.506918 0.000000 6.912815 2.134337 6.521213 7.661552 8.770633 10.030383 7.528182 9.903404 8.922747 6.497459 5.130955 5.201549 4.092664 4.226700 2.780271 2.880756 1.107300 8.233099 9.090551 8.485070 10.485856 10.824227 10.914445 9.726354 9.404886 8.966426 4.544391 4.769909 2.384228 0.000000 6.927877 2.134468 6.520946 7.657252 8.502938 9.795784 7.530905 9.674147 8.918723 6.503160 5.132269 5.201172 4.095097 4.225210 2.780801 2.878737 1.107325 8.421181 8.836640 8.003390 10.415003 10.451691 10.715313 9.313362 9.578501 8.956538 4.549041 4.767929 2.379860 1.811285 0.000000 7.084913 2.047325 7.533184 8.277079 9.189384 10.583351 8.403305 10.659996 9.870542 6.935580 5.718725 6.128147 4.426856 5.365892 3.327268 3.963338 1.099583 8.894346 9.342256 8.820840 11.082365 11.264222 11.726894 10.429037 10.398912 10.044578 4.514772 6.069410 3.679308 1.804355 1.804372 0.000000 1.2088205 0.2517522 0.2164247 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7850 LenP2D= 26141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.402099755882 -746.501769539171 -0.099669783289 -746.596943136027 -0.095173596856 -744.092972440926 2.503970695101 -746.391211841823 -2.298239400897 -746.673645104883 -0.282433263061 -746.689265321645 -0.015620216762 -746.690520078936 -0.001254757291 -746.690873062174 -0.000352983238 -746.690889160473 -0.000016098299 -746.690890195380 -0.000001034906 -746.691105158007 -0.000214962627 -746.691105591903 -0.000000433896 -746.691105475209 0.000000116694 -746.691105660023 -0.000000184814 -746.691105671041 -0.000000011018 -746.691105671695 -0.000000000655 -746.691105671815 -0.000000000119 -746.691105671852 -0.000000000037 -746.691105671846 0.000000000006 -746.691105672 20 7.441721821543e+02 -4.080534432626e+03 1.419596468165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70383609e-01 -1.04728254e+00 1.15537294e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001296498 0.059602803 -0.001035621 0.010711315 0.032653702 -0.000510912 0.005258182 -0.020545343 0.003807380 -0.001086801 -0.006536980 0.002544510 -0.012389078 0.010363398 0.004151474 -0.000142689 -0.000218631 0.001684648 -0.010711236 -0.003348115 -0.008415328 -0.010776124 0.001912012 0.002459911 0.009964704 0.001007927 0.001514488 0.007713073 -0.039864722 -0.001692068 0.001323884 0.013927349 -0.000028905 0.002932938 -0.016670231 0.000950661 0.002872523 0.011326384 -0.000156294 0.002626309 -0.008002918 0.000585341 -0.002044255 -0.006948092 0.000048125 -0.011796088 -0.026713810 0.000110291 0.020749078 0.001382692 0.001797209 -0.006004319 0.004975420 -0.006603389 0.003403541 0.005589282 -0.001711009 0.003927049 -0.001955926 0.004965502 -0.003468614 0.002041732 -0.006947822 -0.004191226 0.003691506 0.004361140 -0.006637080 -0.003662128 0.000373928 0.002288035 -0.002620604 0.006188798 -0.006094799 0.001209588 -0.007763693 0.004076291 -0.004565123 -0.001078097 -0.002231555 0.005266194 -0.000347697 -0.004554412 -0.003477062 -0.000219828 0.006410512 0.000248746 0.000565908 -0.000915233 -0.008308078 -0.003659475 -0.001586801 -0.007930880 0.004173561 0.001669375 0.006169910 -0.000112737 0.059602803 0.010462841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.706361949351 -746.706439466538 -0.000077517187 -746.706436568601 0.000002897937 -746.706440176735 -0.000003608134 -746.706671116633 -0.000230939899 -746.706671341808 -0.000000225174 -746.706671337971 0.000000003836 -746.706671607426 -0.000000269455 -746.706671627877 -0.000000020450 -746.706671628165 -0.000000000288 -746.706671628296 -0.000000000132 -746.706671628319 -0.000000000023 -746.706671628311 0.000000000008 -746.706671628 13 7.430361272780e+02 -4.044601906200e+03 1.402365338658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801100 -18.749283 -13.997825 -9.986358 -9.975920 -9.957987 -9.951998 -9.943187 -9.922687 -9.922452 -9.921675 -9.915138 -9.913520 -9.908389 -9.902679 -9.901814 -9.901702 -0.977141 -0.943985 -0.865387 -0.784147 -0.755238 -0.708637 -0.698197 -0.685337 -0.665441 -0.634597 -0.596651 -0.567125 -0.549910 -0.530862 -0.511495 -0.485430 -0.483271 -0.449672 -0.442927 -0.420710 -0.414432 -0.408026 -0.404487 -0.388829 -0.383185 -0.381823 -0.372822 -0.363642 -0.355908 -0.349001 -0.346762 -0.333760 -0.328319 -0.317901 -0.306567 -0.295773 -0.291729 -0.288399 -0.285492 -0.255803 -0.237419 -0.205839 -0.199369 -0.194272 -0.101393 -0.064521 -0.012900 0.004453 0.036784 0.083774 0.089466 0.093673 0.098680 0.100473 0.110876 0.121682 0.125178 0.132642 0.136121 0.146193 0.154438 0.158311 0.162067 0.168787 0.173074 0.176007 0.183633 0.185993 0.187762 0.197081 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22.780613 31.560382 41.550378 41.564316 29.116397 29.116990 22.045310 15.954986 15.956476 15.958255 15.954984 15.953659 15.952091 15.954527 15.954746 15.953835 15.953028 15.957872 15.958598 15.956048 15.958139 2.539659 2.600572 1.852059 1.557935 1.465672 1.640096 1.638587 1.566417 1.564472 1.678056 1.512575 1.574559 1.549141 1.410044 1.461136 1.578549 1.310299 1.421732 1.383238 1.161855 1.201839 1.126680 1.184862 1.278384 1.263591 1.356084 1.424432 1.464067 1.457370 1.326316 1.486088 1.588690 1.483503 1.367839 1.383204 1.285662 1.409057 2.037527 1.316570 1.639537 1.410688 1.950591 2.232682 1.720207 1.709187 1.640723 1.783090 1.835372 1.933993 1.201123 1.069419 1.268560 1.279840 1.246068 1.383312 1.537031 1.171098 1.190303 1.456537 1.356706 1.499628 1.462905 1.197142 1.454846 1.611995 1.282226 1.509379 1.620851 1.456418 1.505139 1.474377 1.415645 1.457642 1.383135 1.159987 1.737588 1.568829 1.265247 1.480019 1.656915 1.562067 1.718925 1.663525 1.547959 1.874988 1.318202 1.353187 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.181545 -0.230539 0.025091 -0.287503 -0.442511 -0.422473 0.071632 -0.407567 -0.532880 0.078211 0.208525 -0.028934 -0.487734 -0.381221 0.361043 -0.385552 -0.563297 0.273462 0.253590 0.222308 0.200135 0.226189 0.218369 0.218118 0.219644 0.250100 0.298609 0.263159 0.259804 0.224659 0.224688 0.254421 0.00000 -9.95799 -9.95200 -9.94319 -9.92269 -9.92245 -9.92168 -9.91514 -9.91352 -9.90839 -9.90268 -9.90181 -9.90170 -0.97714 -0.94398 -0.86539 -0.78415 -0.75524 -0.70864 -0.69820 -0.68534 -0.66544 -0.63460 -0.59665 -0.56712 -0.54991 -0.53086 -0.51149 -0.48543 -0.48327 -0.44967 -0.44293 -0.42071 -0.41443 -0.40803 -0.40449 -0.38883 -0.38318 -0.38182 -0.37282 -0.36364 -0.35591 -0.34900 -0.34676 -0.33376 -0.32832 -0.31790 -0.30657 -0.29577 -0.29173 -0.28840 -0.28549 -0.25580 -0.23742 -0.20584 -0.19937 -0.19427 -0.10139 -0.06452 -0.01290 0.00445 0.03678 0.08377 0.08947 0.09367 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80110 -18.74928 -13.99783 -9.98636 -9.97592 -9.95799 -9.95200 -9.94319 -9.92269 -9.92245 -9.92168 -9.91514 -9.91352 -9.90839 -9.90268 -9.90181 -9.90170 -0.97714 -0.94398 -0.86539 -0.78415 -0.75524 -0.70864 -0.69820 -0.68534 -0.66544 -0.63460 -0.59665 -0.56712 -0.54991 -0.53086 -0.51149 -0.48543 -0.48327 -0.44967 -0.44293 -0.42071 -0.41443 -0.40803 -0.40449 -0.38883 -0.38318 -0.38182 -0.37282 -0.36364 -0.35591 -0.34900 -0.34676 -0.33376 -0.32832 -0.31790 -0.30657 -0.29577 -0.29173 -0.28840 -0.28549 -0.25580 -0.23742 -0.20584 -0.19937 -0.19427 -0.10139 -0.06452 -0.01290 0.00445 0.03678 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85914 0.97614 0.86455 1.33741 1.05493 0.97264 0.43863 0.21605 0.35425 1.13234 0.85935 0.94619 0.90181 0.95859 1.16588 1.30352 0.14854 0.36904 0.47270 1.15977 0.83025 0.88752 0.75610 0.92220 1.15387 0.84799 -0.10781 0.27334 0.28367 1.17425 0.81394 0.71948 0.64097 0.88524 0.87590 0.89712 0.08334 0.02699 0.16332 1.17432 0.81419 0.72543 0.64122 0.84866 0.92322 0.87281 0.06658 0.21064 0.14945 1.17429 0.81425 0.72301 0.63263 0.87154 0.86355 0.92146 0.12470 0.07422 0.20753 1.17450 0.81391 0.76994 0.40313 0.90912 0.89243 0.71525 -0.06379 0.10966 0.19137 1.17431 0.81427 0.72467 0.62649 0.89937 0.86214 0.88785 0.17054 0.07231 0.16557 1.17425 0.81416 0.72363 0.66349 0.86670 0.92526 0.88997 0.10262 0.20837 0.16128 1.17460 0.81371 0.78548 0.36643 0.93076 0.86235 0.67539 0.07864 0.06583 0.18221 1.17433 0.81378 0.74933 0.46132 0.91247 0.91120 0.79400 -0.07836 -0.22642 0.24039 1.17436 0.81382 0.76080 0.41975 0.87601 0.91186 0.79517 0.01139 0.05158 0.21221 1.17433 0.81396 0.74923 0.59085 0.90541 0.96126 0.76010 0.11014 0.20026 0.21194 1.17439 0.81397 0.75320 0.56364 0.91085 0.95038 0.75027 0.02006 0.18250 0.22833 1.17446 0.81396 0.77428 0.33265 0.79800 0.92455 0.80842 -0.06303 -0.08280 0.19947 1.17434 0.81408 0.74807 0.55107 0.93828 0.90484 0.78583 0.10931 0.04740 0.27620 1.17435 0.81431 0.74861 0.68830 0.78030 0.89455 0.96042 0.11861 0.17330 0.18346 0.50438 0.23662 0.51120 0.23637 0.51234 0.27164 0.51291 0.29283 0.51364 0.26306 0.51470 0.27137 0.51304 0.27289 0.50958 0.27666 0.51059 0.24459 0.50547 0.19748 0.51218 0.22539 0.51500 0.23732 0.51155 0.26570 0.51159 0.26608 0.51255 0.23808 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.206273 -0.257949 -0.006903 -0.280543 -0.426515 -0.407189 0.084490 -0.397516 -0.529736 0.064599 0.247948 -0.026957 -0.477478 -0.347589 0.320015 -0.349415 -0.536203 0.258998 0.252435 0.216020 0.194261 0.223305 0.213932 0.214071 0.213757 0.244824 0.297052 0.262429 0.247677 0.222751 0.222330 0.249374 0.00000 1.85453538e-01 -1.07490805e+00 3.02643231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4714 -2.7321 0.7692 2.8772 -68.1472 -110.6524 -99.8913 -7.9858 2.5212 0.9723 24.7498 -17.7554 -6.9943 -7.9858 2.5212 0.9723 101.7629 -18.8506 0.1785 14.0255 -27.6035 10.6413 -4.1352 5.7328 8.7274 -3.8038 -4375.0626 -1131.1957 -235.0701 -99.7539 67.7024 -0.9695 19.5981 -0.7257 3.6746 -1040.0926 -915.1973 -226.6428 -0.7320 -4.2213 -0.5219 0 -746.7066716 4.07E-9 4.848E-5 18.4008407,-13.200716,-5.2001247,-5.937219,1.8744441,0.7228675 C01 [X(C14H15N1O2)] 0.1854535 -1.074908 0.3026432 @ 0.000009824 0.000070176 0.000004729 0.000044877 -0.000109521 0.000013020 -0.000033767 -0.000002633 -0.000015925 -0.000096015 -0.000000503 0.000109760 -0.000010316 -0.000015875 -0.000024737 0.000032886 -0.000009964 -0.000011881 0.000054483 -0.000003280 -0.000033075 -0.000076955 0.000048864 0.000072892 0.000119159 -0.000034712 -0.000075139 0.000061944 -0.000134128 0.000026906 -0.000022361 0.000120899 -0.000021542 0.000005822 -0.000066891 0.000021454 -0.000017995 0.000002797 0.000008076 0.000025681 0.000099546 -0.000012274 0.000026760 -0.000039435 0.000011956 -0.000083175 -0.000039968 -0.000009442 -0.000055305 0.000234985 -0.000016884 0.000008440 -0.000016191 -0.000018797 0.000012855 -0.000017111 0.000000925 -0.000000425 -0.000000975 -0.000000414 -0.000001877 -0.000011711 0.000002743 0.000009183 0.000000849 -0.000003440 0.000028259 -0.000018811 -0.000007842 0.000009580 -0.000001199 -0.000013926 -0.000021259 0.000033908 0.000016784 -0.000025360 0.000003131 -0.000022424 -0.000016388 -0.000002915 0.000006321 -0.000017692 0.000000565 -0.000013202 0.000029934 0.000056585 -0.000007795 0.000005684 -0.000051459 0.000014174 0.000002526 -0.000061203 -0.000008108 -0.000009008 -0.000033820 0.000007108 214.1552999999999 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000051992 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8146.inp" -scrdir="/scratch/" chk=000051992-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 000051992 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000234 0.000048 0.014615 0.004028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.121602e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.4937806936 200 468 200 61 61 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 32 32 32 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 0 214.1552999999999 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103776 0.000000 4.230240 5.671557 0.000000 2.432357 6.235015 2.522455 0.000000 3.013952 7.167688 3.582956 1.572067 0.000000 4.440883 8.561797 4.154831 2.565238 1.543742 0.000000 3.756432 6.435970 1.315808 1.523800 2.520670 2.938046 0.000000 5.294438 8.690891 3.548316 3.007318 2.554931 1.546910 2.526430 0.000000 4.991640 7.926762 2.445917 2.565150 2.992966 2.562899 1.513318 1.557271 0.000000 1.268485 4.890099 2.962234 1.532514 2.548520 3.915223 2.587223 4.443141 3.948410 0.000000 2.421992 3.687307 2.526126 2.571642 3.674477 4.960498 2.864970 5.112847 4.377742 1.486093 0.000000 3.694862 4.246383 1.425680 2.883812 4.031525 5.007405 2.362192 4.714810 3.760983 2.521921 1.435847 0.000000 2.889336 2.379851 3.800594 3.876995 4.848130 6.242267 4.273509 6.485719 5.786558 2.511870 1.411177 2.471543 0.000000 4.868318 3.762022 2.428639 4.298018 5.390545 6.332049 3.628631 5.878661 4.873241 3.808279 2.449674 1.414542 2.826710 0.000000 4.299971 1.400772 4.272411 5.017204 6.023230 7.341238 5.077900 7.365592 6.554386 3.808018 2.446592 2.848178 1.412176 2.449329 0.000000 5.121201 2.498794 3.736368 5.187870 6.251823 7.380555 4.819640 7.105215 6.169956 4.316757 2.830718 2.460343 2.454618 1.409188 1.422910 0.000000 6.535861 1.466049 6.532144 7.471106 8.430509 9.766582 7.468733 9.741915 8.909072 6.219222 4.899770 5.149596 3.723357 4.300333 2.454438 2.891902 0.000000 2.694638 6.860167 3.235771 1.111326 2.157967 2.760178 2.152334 3.344962 2.807073 2.140496 3.297989 3.662245 4.512963 5.047688 5.693634 5.916011 8.122928 0.000000 2.679030 7.334333 4.495711 2.180949 1.104527 2.205229 3.464383 3.524340 3.996231 2.715910 4.053833 4.723829 5.031052 6.085686 6.327556 6.778646 8.684348 2.462286 0.000000 3.340144 6.858885 3.558205 2.197625 1.107987 2.184562 2.798544 2.830383 3.386388 2.798740 3.601969 3.881337 4.678975 5.110299 5.737224 5.920511 8.057503 3.077672 1.785160 0.000000 4.607396 9.038761 4.651667 2.832874 2.178625 1.109532 3.345373 2.184174 2.851810 4.213735 5.393155 5.515612 6.671152 6.882926 7.833477 7.925779 10.284970 2.568546 2.513853 3.096180 0.000000 5.098266 9.266802 5.084728 3.525096 2.179536 1.106870 3.945599 2.188875 3.522581 4.720682 5.781211 5.884696 6.987863 7.172697 8.096034 8.177699 10.479745 3.768106 2.547456 2.505777 1.779829 0.000000 6.293232 9.764437 4.458942 4.000539 3.515627 2.194152 3.476952 1.106240 2.190132 5.484181 6.177207 5.715264 7.563062 6.828728 8.425016 8.103794 10.792444 4.148060 4.371376 3.846657 2.502084 2.544204 0.000000 5.573180 8.523577 3.555342 3.436327 2.839902 2.182129 2.833525 1.108083 2.184885 4.671184 5.138802 4.645195 6.445717 5.675236 7.213399 6.880655 9.501115 4.050003 3.855850 2.665752 3.095830 2.496957 1.781147 0.000000 5.197532 8.439412 3.150201 2.861878 3.430581 2.853366 2.152729 2.180761 1.110480 4.278014 4.865358 4.378872 6.256521 5.519705 7.092590 6.778300 9.461261 2.652657 4.259850 4.091082 2.694512 3.859067 2.473707 3.088915 0.000000 5.867330 8.192357 2.521763 3.495518 3.973525 3.525454 2.142790 2.211607 1.102956 4.727683 4.863934 3.946118 6.231923 4.801031 6.793751 6.182021 9.027953 3.810307 5.022708 4.176251 3.875655 4.369630 2.572183 2.495890 1.790262 0.000000 2.581336 2.588010 4.691817 4.235801 5.059031 6.538468 4.947849 7.013960 6.440730 2.719706 2.171315 3.460315 1.094282 3.920977 2.179399 3.448877 4.050657 4.755915 5.001004 4.950733 6.899526 7.213692 8.093466 7.028464 6.835251 7.012957 0.000000 5.815151 4.672609 2.602342 4.891359 5.940837 6.675241 3.914607 5.974243 4.904444 4.674525 3.433274 2.155354 3.920684 1.094138 3.448611 2.183218 4.973677 5.616750 6.756588 5.644863 7.244474 7.514312 6.821747 5.714688 5.581486 4.585316 5.014907 0.000000 6.198338 2.787061 4.594691 6.246120 7.295496 8.380226 5.766629 8.004423 7.039567 5.410740 3.924736 3.442974 3.451502 2.166340 2.196082 1.094086 2.585313 6.969537 7.850704 6.916617 8.947966 9.165961 8.969746 7.720955 7.663604 6.928419 4.361814 2.506918 0.000000 6.912815 2.134337 6.521213 7.661553 8.770634 10.030383 7.528183 9.903404 8.922748 6.497459 5.130956 5.201550 4.092665 4.226701 2.780271 2.880757 1.107300 8.233099 9.090551 8.485071 10.485857 10.824228 10.914445 9.726354 9.404886 8.966427 4.544392 4.769910 2.384228 0.000000 6.927877 2.134468 6.520946 7.657252 8.502939 9.795784 7.530905 9.674147 8.918723 6.503160 5.132269 5.201173 4.095097 4.225210 2.780801 2.878737 1.107325 8.421181 8.836640 8.003390 10.415003 10.451692 10.715313 9.313362 9.578502 8.956538 4.549041 4.767929 2.379860 1.811286 0.000000 7.084914 2.047325 7.533184 8.277079 9.189384 10.583351 8.403305 10.659997 9.870542 6.935581 5.718726 6.128148 4.426856 5.365892 3.327268 3.963338 1.099583 8.894346 9.342256 8.820841 11.082365 11.264223 11.726894 10.429037 10.398912 10.044579 4.514772 6.069410 3.679308 1.804355 1.804372 0.000000 C14H15NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,6,8,5,9,16,14,13,15,4,11,7,12,10,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32O1ON2CCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s7s8;s1s4;s10;s3s11;s11;s12;s2s13;s14s15;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2088206 0.2517521 0.2164247 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= 8778 NPrTT= 44953 LenC2= 7850 LenP2D= 26141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.434641811069 -746.523486710642 -0.088844899573 -746.585272231077 -0.061785520435 -744.814253478841 1.771018752237 -746.484122175445 -1.669868696604 -746.690858939982 -0.206736764537 -746.704502372807 -0.013643432826 -746.705969349984 -0.001466977177 -746.706451598820 -0.000482248836 -746.706483542379 -0.000031943559 -746.706685092732 -0.000201550353 -746.706682876613 0.000002216120 -746.706685873737 -0.000002997124 -746.706685825615 0.000000048122 -746.706685926370 -0.000000100755 -746.706685934580 -0.000000008209 -746.706685934821 -0.000000000241 -746.706685934911 -0.000000000090 -746.706685934900 0.000000000011 -746.706685935 19 7.430360472521e+02 -4.044601790181e+03 1.402365276300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 6.41D+02 1.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.80D+02 2.26D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 6.62D-01 8.49D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 3.92D-04 2.73D-03. 65 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 6.04D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 8.22D-12 3.62D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 2.02D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.177 -4.114 158.462 7.396 -1.978 93.022 471.111 -7.726 359.959 29.045 -13.053 156.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1991.400S 2017-05-18T20:45:35.000+02:00 -18.80110 -18.74928 -13.99783 -9.98636 -9.97592 -9.95799 -9.95200 -9.94319 -9.92269 -9.92245 -9.92168 -9.91514 -9.91352 -9.90839 -9.90268 -9.90182 -9.90170 -0.97714 -0.94398 -0.86539 -0.78415 -0.75524 -0.70864 -0.69820 -0.68534 -0.66544 -0.63460 -0.59665 -0.56713 -0.54991 -0.53086 -0.51150 -0.48543 -0.48327 -0.44967 -0.44293 -0.42071 -0.41443 -0.40803 -0.40449 -0.38883 -0.38319 -0.38182 -0.37282 -0.36364 -0.35591 -0.34900 -0.34676 -0.33376 -0.32832 -0.31790 -0.30657 -0.29577 -0.29173 -0.28840 -0.28549 -0.25580 -0.23742 -0.20584 -0.19937 -0.19427 -0.10139 -0.06452 -0.01290 0.00445 0.03678 0.08377 0.08946 0.09367 0.09868 0.10047 0.11088 0.12168 0.12518 0.13264 0.13612 0.14619 0.15444 0.15831 0.16207 0.16878 0.17307 0.17601 0.18363 0.18599 0.18776 0.19708 0.20143 0.20622 0.22236 0.22265 0.22458 0.23622 0.24226 0.26073 0.27019 0.27609 0.27961 0.28344 0.28851 0.29380 0.30089 0.30199 0.31380 0.31859 0.32618 0.33842 0.34303 0.34858 0.35173 0.36694 0.36933 0.38222 0.38681 0.39230 0.40030 0.40722 0.41401 0.42092 0.43247 0.43660 0.44663 0.45438 0.45681 0.47739 0.48524 0.49622 0.50845 0.51495 0.51924 0.53768 0.54552 0.56311 0.59160 0.61063 0.62157 0.63200 0.66015 0.67423 0.69213 0.70564 0.70979 0.74634 0.74824 0.77490 0.80084 0.82501 0.83090 0.84291 0.85879 0.85943 0.87542 0.92205 0.94178 0.95691 0.96380 0.97971 0.98751 1.00406 1.02577 1.03402 1.03818 1.03963 1.07026 1.07606 1.08611 1.10563 1.11817 1.14308 1.16426 1.18246 1.18677 1.21066 1.26916 1.27203 1.34889 1.35885 1.37625 1.44716 1.45613 1.51962 1.70894 1.78361 22.30800 22.46932 22.50559 22.52006 22.55810 22.57009 22.59586 22.62657 22.65930 22.67180 22.67686 22.70669 22.72123 22.78061 31.56038 41.55038 41.56432 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.206279 -0.257943 -0.006873 -0.280560 -0.426524 -0.407185 0.084466 -0.397543 -0.529741 0.064621 0.247931 -0.026970 -0.477479 -0.347591 0.320012 -0.349415 -0.536209 0.259005 0.252435 0.216029 0.194268 0.223306 0.213938 0.214085 0.213761 0.244826 0.297054 0.262433 0.247681 0.222752 0.222333 0.249375 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 O O N C C C C C C C C C C C C C C -0.206279 -0.257943 -0.006873 -0.021554 0.041939 0.010389 0.084466 0.030480 -0.071154 0.064621 0.247931 -0.026970 -0.180425 -0.085158 0.320012 -0.101735 0.158251 0.00000 1.88675515e-01 -1.08041463e+00 2.80255214e-01 2.72177056e+02 -4.11448917e+00 1.58462250e+02 7.39637578e+00 -1.97764522e+00 9.30216078e+01 -13.5790 -4.4160 -0.0006 -0.0006 0.0004 11.1075 31.7457 67.1071 87.4010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7080 67.0560 87.3981 121.5106 149.9231 170.4034 205.1293 223.7893 251.9454 270.3616 274.6797 303.5736 329.6966 396.1545 421.7324 434.9903 445.3437 482.3312 511.5278 514.8095 553.1983 578.7750 602.3787 666.8350 679.6266 715.3163 752.0926 784.0994 803.8245 831.2810 842.2496 863.9728 876.4567 891.9127 920.2378 930.4996 960.7783 962.0277 996.8169 1035.3653 1054.7914 1061.9559 1087.3937 1093.1724 1111.3068 1118.5715 1135.5534 1154.6650 1188.5311 1195.9016 1210.8275 1221.2855 1244.0528 1250.6912 1259.0540 1273.8837 1298.2553 1309.9020 1333.6458 1339.9747 1345.1798 1382.9952 1430.4559 1436.1256 1449.0873 1462.5593 1464.1357 1464.5521 1468.2912 1473.2677 1473.7363 1557.8970 1573.4047 1597.3947 1627.1668 2959.0069 2961.2392 2965.4328 2972.0703 2983.5233 2989.3488 3036.0238 3048.2996 3050.6552 3066.7389 3074.3256 3128.4656 3151.2400 3165.6311 3171.5705 4.3681 3.4719 3.6264 3.1437 4.8690 4.0875 1.9348 4.0536 1.6310 2.8884 4.0217 2.6217 3.8373 3.6239 4.0065 3.3361 4.2692 3.5424 6.0242 4.3892 3.3104 3.7250 4.4143 3.1764 6.1207 5.4747 4.4208 2.1418 3.4572 1.5116 1.8779 4.0363 2.8602 1.6155 2.1830 1.8356 1.4351 2.4187 4.0953 2.1167 2.6593 1.6664 1.3420 1.9553 1.2595 1.6496 1.8592 1.4779 1.7104 2.4567 1.5372 1.7037 1.8345 1.3732 1.4412 2.2835 1.3841 1.4274 1.4917 1.4779 2.1608 7.0089 1.9918 1.8888 1.1026 1.0912 1.2721 1.7096 1.0582 1.1277 1.1277 6.5722 10.8831 9.0857 7.8877 1.0749 1.0330 1.0714 1.0628 1.0617 1.0629 1.0970 1.1019 1.1042 1.1020 1.0955 1.0994 1.0876 1.0920 1.0964 0.0026 0.0092 0.0163 0.0273 0.0645 0.0699 0.0480 0.1196 0.0610 0.1244 0.1788 0.1423 0.2458 0.3351 0.4198 0.3719 0.4989 0.4856 0.9287 0.6854 0.5969 0.7352 0.9437 0.8322 1.6657 1.6505 1.4733 0.7758 1.3161 0.6154 0.7849 1.7751 1.2945 0.7572 1.0892 0.9364 0.7805 1.3189 2.3975 1.3369 1.7432 1.1072 0.9349 1.3767 0.9164 1.2161 1.4125 1.1609 1.4235 2.0701 1.3278 1.4972 1.6728 1.2656 1.3461 2.1833 1.3745 1.4430 1.5632 1.5635 2.3037 7.8984 2.4012 2.2952 1.3641 1.3753 1.6067 2.1605 1.3441 1.4422 1.4430 9.3980 15.8739 13.6595 12.3045 5.5450 5.3371 5.5512 5.5313 5.5683 5.5964 5.9577 6.0328 6.0544 6.1067 6.1003 6.3397 6.3633 6.4475 6.4975 4.5943 0.1415 2.7584 0.6915 2.6744 1.3681 5.0352 1.6794 4.3924 2.0143 4.0421 2.5192 1.8516 0.1387 0.7925 1.3942 0.7176 0.1477 4.2053 0.1314 6.4887 5.1669 19.9564 11.9268 3.7152 8.9649 2.6941 0.0996 4.3619 45.1690 7.7423 2.7415 2.2793 16.2570 9.9006 13.0076 3.5642 3.4245 69.9446 13.0137 17.8612 16.6957 4.5012 2.9375 0.1382 5.1705 16.4871 0.0868 37.9943 32.5692 10.6359 0.7885 27.0171 0.2688 24.3176 244.0095 4.4319 18.3966 16.2082 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