Gaussian 09 GINC-KIMIK2023 CBGUSER 000211862 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8802.inp" -scrdir="/scratch/" chk=000211862.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 8 12 3 5 21 4 6 18 7 19 20 8 22 23 24 25 26 9 10 11 14 27 15 28 13 29 13 17 30 16 31 16 32 33 34 35 36 1.4101 1.409 1.4966 1.4859 1.0259 1.5513 1.5333 1.1212 1.5019 1.107 1.1124 1.4876 1.1159 1.1204 1.0968 1.0943 1.0972 1.4036 1.4045 1.3698 1.3975 1.0878 1.3967 1.0881 1.4435 1.0721 1.3712 1.4683 1.0711 1.3982 1.0886 1.3989 1.0887 1.0872 1.1024 1.1028 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 3 3 5 2 2 2 4 4 6 3 3 3 7 7 19 2 2 2 8 8 22 3 3 3 24 24 25 4 4 9 1 1 5 7 7 14 7 7 15 8 8 13 1 1 13 11 11 12 9 9 16 10 10 16 14 14 15 12 12 12 34 34 35 1 2 2 2 3 3 3 3 3 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 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 12 5 21 21 4 6 18 6 18 18 7 19 20 19 20 20 8 22 23 22 23 23 24 25 26 25 26 26 9 10 10 5 11 11 14 27 27 15 28 28 13 29 29 13 17 17 12 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 105.6932 114.9336 110.7637 109.8342 106.0063 113.382 108.7331 111.0279 108.5727 108.9788 111.4259 110.1036 108.9783 111.1968 110.1917 104.717 115.6656 109.2778 106.5191 109.6197 109.3452 105.9404 111.6365 112.3795 110.832 107.3727 107.2919 107.0614 120.493 120.0813 119.4256 114.2123 110.0934 135.6932 120.1602 119.991 119.8488 120.1735 119.8884 119.9379 107.0972 127.9579 124.9448 110.1282 114.1612 135.7106 106.9878 125.0525 127.9596 120.2641 119.8081 119.9278 120.2508 119.8406 119.9086 119.7257 120.1523 120.122 111.5402 111.4417 111.6325 106.7429 107.6423 107.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 5 5 5 21 21 21 3 3 3 21 21 21 2 2 2 6 6 6 18 18 18 2 2 2 4 4 4 18 18 18 3 3 19 19 20 20 2 2 22 22 23 23 4 4 10 10 4 4 9 9 1 1 5 5 7 7 27 27 7 7 28 28 8 8 29 29 1 1 17 17 1 1 1 13 13 13 9 9 31 31 10 10 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 8 8 12 12 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 16 16 5 11 13 17 4 6 18 4 6 18 8 22 23 8 22 23 7 19 20 7 19 20 7 19 20 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 1 11 1 11 1 11 14 27 14 27 15 28 15 28 13 29 13 29 16 31 16 31 16 32 16 32 12 30 12 30 11 30 11 30 34 35 36 34 35 36 15 33 15 33 14 33 14 33 179.8024 0.1173 -0.1252 179.9165 151.676 -86.2697 35.1136 -83.1245 38.9298 160.3131 72.0928 -52.1519 -166.1814 -53.5898 -177.8345 68.136 -165.3312 70.8031 -43.5245 71.1232 -52.7424 -167.07 -48.6608 -172.5265 73.1459 61.8015 -58.9096 -178.6559 -178.9855 60.3033 -59.4429 -59.4438 179.845 60.0988 -101.2988 78.7519 21.9458 -158.0036 137.6003 -42.349 75.7345 -104.6889 -160.1987 19.3779 -44.4668 135.1098 -179.8922 0.0883 0.0574 -179.9621 179.9386 0.0991 -0.0113 -179.8508 -0.0668 179.8753 -179.6557 0.2865 -0.0759 179.8985 179.9436 -0.082 -0.0168 -179.9368 179.8227 -0.0973 -0.0119 179.8686 -179.9562 -0.0758 0.0864 -179.7895 -179.968 0.1561 -58.7941 60.3992 -179.2622 121.2619 -119.5449 0.7938 0.0475 179.9735 -179.9269 -0.0008 -0.0011 -179.9272 179.9188 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8650 LenP2D= 28043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.03D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00291 0.00352 0.00432 0.00607 0.00669 0.01155 0.01440 0.01514 0.01694 0.01866 0.01906 0.02046 0.02078 0.02085 0.02100 0.02108 0.02113 0.02116 0.02118 0.02121 0.02414 0.03889 0.04035 0.04480 0.04765 0.05074 0.05494 0.05591 0.05650 0.06266 0.06465 0.07381 0.07586 0.09417 0.10597 0.12575 0.13047 0.13305 0.14342 0.15903 0.15995 0.16000 0.16000 0.16000 0.16000 0.16007 0.16016 0.16021 0.16032 0.16055 0.16210 0.17777 0.18792 0.21371 0.22003 0.22009 0.22544 0.22841 0.23290 0.23792 0.24566 0.25035 0.26916 0.28446 0.29379 0.30067 0.31447 0.31676 0.32023 0.32332 0.32763 0.32985 0.33161 0.33389 0.33429 0.33668 0.33916 0.34092 0.34265 0.34509 0.34970 0.34997 0.35034 0.35055 0.35160 0.35746 0.36924 0.37036 0.37282 0.39581 0.41591 0.41631 0.41832 0.43591 0.44057 0.45205 0.45738 0.45953 0.47646 0.50785 0.52144 RFO step: Lambda=-4.75115523D-08. 1 2 3 0.00246552 0.00000228 0.00000000 0.00000130 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.68206 2.67711 2.80943 2.80099 1.94401 2.95452 2.93010 2.09633 2.87414 2.09458 2.08909 2.85090 2.08945 2.09285 2.08491 2.09430 2.08794 2.68127 2.68469 2.61781 2.67200 2.07360 2.66906 2.07452 2.74283 2.05727 2.61882 2.82408 2.05687 2.67176 2.07157 2.67387 2.07163 2.07094 2.08985 2.08998 2.08325 1.87382 2.06338 1.95523 1.95173 1.89252 1.98894 1.85961 1.94585 1.87613 1.89569 1.98780 1.88992 1.85783 1.92374 1.93193 1.86759 2.04694 1.89289 1.86750 1.87791 1.90739 1.86343 1.93680 1.92233 1.93933 1.88942 1.89258 1.88171 2.12273 2.09815 2.06219 2.03060 1.89835 2.35390 2.11278 2.08085 2.08955 2.11314 2.08126 2.08873 1.87685 2.19578 2.21055 1.89991 2.03601 2.34724 1.87583 2.21310 2.19426 2.09692 2.09227 2.09400 2.09661 2.09301 2.09354 2.08471 2.09934 2.09912 1.94778 1.94696 1.91570 1.87534 1.88799 1.88795 -3.11309 0.00500 -0.00591 -3.14099 2.56611 -1.53899 0.55127 -1.40896 0.76913 2.85939 1.12031 -1.00990 -3.01418 -1.18936 2.96362 0.95934 -2.96969 1.16687 -0.83592 1.11013 -1.03649 -3.03928 -0.96563 -3.11226 1.16814 1.03460 -1.05738 -3.14135 -3.09926 1.09195 -0.99202 -1.03519 -3.12717 1.07205 -1.80737 1.31829 0.32068 -2.83685 2.38337 -0.77416 1.15106 -1.95913 -2.99420 0.17880 -0.97714 2.19586 3.12288 -0.02223 -0.00309 3.13499 -3.12219 0.03131 0.00401 -3.12567 -0.00224 -3.14154 3.10963 -0.02968 -0.00030 3.13789 -3.13836 -0.00017 -0.00153 -3.13638 3.12810 -0.00675 -0.00142 3.13989 3.13786 -0.00402 0.00453 -3.13678 3.13797 -0.00334 -1.04646 1.05155 -3.13933 2.10377 -2.08140 0.01090 0.00286 3.13887 -3.13533 0.00068 -0.00195 -3.13797 3.13290 -0.00311 0.00004 -0.00001 0.00005 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00004 0.00014 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00009 -0.00001 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00009 -0.00011 -0.00008 -0.00023 0.00004 -0.00006 0.00010 0.00002 0.00012 0.00000 -0.00007 -0.00004 0.00000 0.00001 0.00011 0.00003 -0.00014 -0.00008 0.00017 -0.00016 0.00019 -0.00016 -0.00003 0.00002 0.00003 0.00016 -0.00002 -0.00001 0.00003 -0.00002 -0.00025 -0.00002 0.00028 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00013 0.00010 -0.00002 -0.00002 0.00005 0.00004 0.00006 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00008 -0.00008 0.00010 0.00005 0.00006 -0.00028 0.00003 -0.00013 -0.00010 0.00020 0.00018 0.00031 -0.00014 -0.00016 -0.00002 0.00016 0.00002 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-0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00008 -0.00003 0.00010 0.00003 0.00005 -0.00090 -0.00031 0.00028 0.00012 0.00079 0.00082 0.00092 0.00040 0.00043 0.00053 0.00087 0.00054 0.00050 0.00122 0.00089 0.00084 -0.00021 -0.00024 -0.00021 -0.00024 -0.00027 -0.00024 -0.00031 -0.00034 -0.00031 -0.00046 -0.00042 -0.00041 -0.00063 -0.00060 -0.00058 -0.00057 -0.00054 -0.00052 0.00160 0.00155 0.00154 0.00150 0.00163 0.00158 -0.00122 -0.00198 -0.00106 -0.00183 -0.00087 -0.00163 -0.00009 -0.00012 -0.00004 -0.00007 0.00011 0.00008 0.00006 0.00003 0.00022 0.00025 0.00094 0.00097 0.00001 -0.00003 0.00004 0.00000 -0.00005 -0.00001 -0.00002 0.00002 -0.00005 -0.00012 -0.00008 -0.00015 -0.00015 -0.00008 0.00006 0.00013 -0.00057 -0.00054 -0.00055 -0.00078 -0.00076 -0.00076 0.00000 -0.00001 0.00005 0.00004 0.00002 0.00002 -0.00002 -0.00001 2.68220 2.67716 2.80966 2.80122 1.94406 2.95456 2.93010 2.09635 2.87409 2.09457 2.08907 2.85089 2.08942 2.09286 2.08486 2.09428 2.08789 2.68128 2.68467 2.61779 2.67197 2.07359 2.66905 2.07450 2.74275 2.05726 2.61880 2.82413 2.05685 2.67174 2.07156 2.67386 2.07162 2.07093 2.08982 2.08994 2.08325 1.87381 2.06335 1.95514 1.95155 1.89225 1.98905 1.85964 1.94597 1.87612 1.89569 1.98785 1.88982 1.85778 1.92380 1.93194 1.86763 2.04699 1.89281 1.86735 1.87818 1.90718 1.86357 1.93667 1.92233 1.93933 1.88946 1.89269 1.88169 2.12273 2.09817 2.06217 2.03016 1.89831 2.35440 2.11279 2.08085 2.08954 2.11315 2.08127 2.08871 1.87689 2.19560 2.21070 1.89988 2.03597 2.34731 1.87588 2.21319 2.19412 2.09692 2.09225 2.09400 2.09662 2.09301 2.09354 2.08470 2.09935 2.09912 1.94772 1.94688 1.91567 1.87544 1.88801 1.88800 -3.11398 0.00469 -0.00563 -3.14087 2.56690 -1.53817 0.55219 -1.40856 0.76956 2.85992 1.12118 -1.00935 -3.01368 -1.18813 2.96451 0.96019 -2.96990 1.16663 -0.83613 1.10989 -1.03677 -3.03952 -0.96594 -3.11260 1.16783 1.03414 -1.05780 3.14143 -3.09989 1.09135 -0.99260 -1.03576 -3.12770 1.07153 -1.80577 1.31984 0.32223 -2.83535 2.38500 -0.77258 1.14984 -1.96111 -2.99527 0.17697 -0.97801 2.19423 3.12279 -0.02235 -0.00314 3.13491 -3.12208 0.03139 0.00407 -3.12564 -0.00202 -3.14129 3.11057 -0.02870 -0.00029 3.13786 -3.13832 -0.00018 -0.00158 -3.13640 3.12809 -0.00673 -0.00146 3.13977 3.13778 -0.00417 0.00439 -3.13686 3.13803 -0.00321 -1.04703 1.05101 -3.13988 2.10298 -2.08216 0.01013 0.00286 3.13886 -3.13529 0.00072 -0.00194 -3.13794 3.13288 -0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.009360 0.002466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 8 12 3 5 21 4 6 18 7 19 20 8 22 23 24 25 26 9 10 11 14 27 15 28 13 29 13 17 30 16 31 16 32 33 34 35 36 1.4193 1.4167 1.4867 1.4822 1.0287 1.5635 1.5505 1.1093 1.5209 1.1084 1.1055 1.5086 1.1057 1.1075 1.1033 1.1083 1.1049 1.4189 1.4207 1.3853 1.414 1.0973 1.4124 1.0978 1.4514 1.0887 1.3858 1.4944 1.0885 1.4138 1.0962 1.415 1.0963 1.0959 1.1059 1.106 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 3 3 5 2 2 2 4 4 6 3 3 3 7 7 19 2 2 2 8 8 22 3 3 3 24 24 25 4 4 9 1 1 5 7 7 14 7 7 15 8 8 13 1 1 13 11 11 12 9 9 16 10 10 16 14 14 15 12 12 12 34 34 35 1 2 2 2 3 3 3 3 3 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 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 12 5 21 21 4 6 18 6 18 18 7 19 20 19 20 20 8 22 23 22 23 23 24 25 26 25 26 26 9 10 10 5 11 11 14 27 27 15 28 28 13 29 29 13 17 17 12 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 107.362 118.2232 112.0262 111.8259 108.4332 113.9579 106.5479 111.4892 107.4944 108.6148 113.8928 108.2842 106.4457 110.2223 110.6917 107.0052 117.2813 108.4546 107.0001 107.5963 109.2857 106.7665 110.9704 110.1415 111.1153 108.2558 108.4369 107.8138 121.6237 120.2152 118.155 116.3451 108.7676 134.8684 121.0536 119.2236 119.7224 121.0741 119.2472 119.6752 107.5354 125.809 126.6555 108.8568 116.6547 134.4871 107.4771 126.8012 125.7217 120.1446 119.878 119.9771 120.1271 119.9206 119.9512 119.4451 120.2836 120.2705 111.5995 111.5527 109.7613 107.4492 108.1736 108.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 8 8 5 5 5 21 21 21 3 3 3 21 21 21 2 2 2 6 6 6 18 18 18 2 2 2 4 4 4 18 18 18 3 3 19 19 20 20 2 2 22 22 23 23 4 4 10 10 4 4 9 9 1 1 5 5 7 7 27 27 7 7 28 28 8 8 29 29 1 1 17 17 1 1 1 13 13 13 9 9 31 31 10 10 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 8 8 12 12 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 16 5 11 13 17 4 6 18 4 6 18 8 22 23 8 22 23 7 19 20 7 19 20 7 19 20 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 1 11 1 11 1 11 14 27 14 27 15 28 15 28 13 29 13 29 16 31 16 31 16 32 16 32 12 30 12 30 11 30 11 30 34 35 36 34 35 36 15 33 15 33 14 33 14 -178.3667 0.2863 -0.3385 -179.9656 147.0272 -88.1778 31.5855 -80.7274 44.0677 163.8309 64.189 -57.8629 -172.6997 -68.145 169.803 54.9663 -170.1505 66.8568 -47.8944 63.6059 -59.3868 -174.138 -55.3264 -178.3191 66.9296 59.2782 -60.5833 180.0141 -177.5743 62.5641 -56.8385 -59.3119 -179.1735 61.4239 -103.5546 75.5323 18.3738 -162.5393 136.5572 -44.3559 65.9506 -112.2498 -171.5551 10.2444 -55.986 125.8135 178.9277 -1.2736 -0.1773 179.6214 -178.8883 1.794 0.2297 -179.0879 -0.1283 -179.9971 178.1685 -1.7003 -0.0173 179.7877 -179.815 -0.01 -0.0876 -179.7016 179.2272 -0.3868 -0.0813 179.9025 179.7861 -0.2302 0.2597 -179.7243 179.7925 -0.1916 -59.9576 60.2495 -179.8704 120.5371 -119.2557 0.6243 0.1636 179.844 -179.6413 0.0391 -0.1118 -179.7922 179.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152780 0.000000 4.046464 1.496571 0.000000 5.371098 2.434440 1.551274 0.000000 2.433482 1.485917 2.514483 3.752679 0.000000 3.940514 2.532200 1.533291 2.542517 3.318213 0.000000 6.547626 3.772065 2.522752 1.501884 4.910859 3.119484 0.000000 1.410108 2.517052 3.185003 4.648877 1.487571 3.314414 5.681802 0.000000 7.260498 4.763877 3.459059 2.522879 5.966341 3.480665 1.403550 6.527857 0.000000 7.233771 4.433475 3.250355 2.518530 5.306008 4.063650 1.404531 6.171001 2.424802 0.000000 2.278578 3.611069 3.823632 5.372833 2.646799 3.616724 6.136824 1.369793 6.876100 6.511546 0.000000 1.408967 4.369104 4.980032 6.389657 3.623180 4.515526 7.412914 2.246865 7.983476 8.097504 2.262896 0.000000 2.279300 4.608746 4.903173 6.420261 3.744687 4.373363 7.226961 2.263344 7.801040 7.750029 1.443520 1.371244 0.000000 8.473599 6.036411 4.655407 3.806168 7.137403 4.604712 2.427780 7.652887 1.397548 2.795783 7.841669 9.106607 8.783340 0.000000 8.449720 5.779023 4.502033 3.802779 6.595785 5.057855 2.428061 7.350535 2.796138 1.396703 7.523704 9.205390 8.737032 2.418934 0.000000 9.011168 6.468300 5.085525 4.309257 7.412939 5.288485 2.807380 8.020529 2.424369 2.424081 8.136508 9.668865 9.216078 1.398160 1.398858 0.000000 2.415456 5.440055 6.146312 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150843 0.000000 3.905516 1.486685 0.000000 5.327466 2.474790 1.563464 0.000000 2.488120 1.482219 2.547822 3.788009 0.000000 3.716175 2.546865 1.550545 2.573853 3.395977 0.000000 6.446549 3.848118 2.585322 1.520930 5.012070 3.127335 0.000000 1.419286 2.553982 3.203139 4.699428 1.508630 3.400981 5.742133 0.000000 7.168448 4.847803 3.565374 2.566993 6.100615 3.561375 1.418866 6.665121 0.000000 7.103534 4.541666 3.302364 2.550755 5.428376 4.010864 1.420678 6.166657 2.435940 0.000000 2.280025 3.701077 3.948434 5.495853 2.672776 3.917398 6.273901 1.385288 7.166613 6.491908 0.000000 1.416668 4.404597 4.877851 6.371590 3.690288 4.362573 7.307239 2.285020 7.922223 7.896077 2.288089 0.000000 2.279583 4.678064 4.918851 6.478816 3.788265 4.483111 7.235222 2.288518 7.938861 7.589798 1.451443 1.385819 0.000000 8.346927 6.141832 4.774868 3.867666 7.301555 4.663177 2.466222 7.782515 1.413962 2.818908 8.113502 8.979683 8.865348 0.000000 8.289427 5.901065 4.579878 3.855886 6.746809 5.014455 2.466694 7.357233 2.819495 1.412404 7.520790 8.954876 8.551599 2.442921 0.000000 8.855526 6.592357 5.195135 4.376608 7.585696 5.294202 2.855884 8.092886 2.450724 2.450129 8.275996 9.456611 9.149387 1.413832 1.414952 0.000000 2.477867 5.496466 6.000454 7.399492 4.956265 5.286020 8.351178 3.679754 8.799274 9.082723 3.773090 1.494438 2.656383 9.866078 10.118735 10.483706 0.000000 4.206595 2.092918 1.109332 2.172051 2.595826 2.175526 2.773825 3.182636 3.931785 2.986095 3.622522 5.042841 4.780031 4.932560 4.213937 5.052626 6.327344 0.000000 5.446149 2.756925 2.181821 1.108406 4.220699 2.790912 2.169617 5.090981 2.677398 3.447360 6.028988 6.531916 6.855677 4.082101 4.624360 4.882276 7.378602 3.080863 0.000000 5.682141 2.571821 2.155273 1.105501 3.749253 3.496353 2.173376 4.929876 3.375708 2.767601 5.796599 6.839025 6.919734 4.569520 4.138445 4.879387 7.936865 2.499630 1.779725 0.000000 2.989666 1.028726 2.101344 2.873259 2.095006 2.689969 4.300416 2.879327 5.078635 5.218613 4.144331 4.296275 4.862253 6.440909 6.550758 7.080268 5.153496 2.962679 2.747813 3.101877 0.000000 3.390403 2.111186 2.789624 3.912478 1.105691 3.857032 4.959940 2.122984 6.192900 5.083530 2.826947 4.405527 4.178331 7.283665 6.362960 7.361434 5.785450 2.407657 4.582448 3.704736 2.981360 0.000000 2.737557 2.093656 3.447511 4.479502 1.107491 4.322645 5.829886 2.146195 6.918610 6.291537 3.374902 4.033635 4.335940 8.179520 7.653354 8.505926 5.142328 3.612087 4.763043 4.274827 2.379481 1.776396 0.000000 2.980420 2.823986 2.201340 3.537443 3.195580 1.103287 4.114667 2.729066 4.592965 4.810065 3.028652 3.390129 3.427889 5.592631 5.771264 6.118577 4.374807 2.519672 3.812347 4.335018 2.977307 3.701469 4.147495 0.000000 3.851491 2.823179 2.194504 2.842296 3.859917 1.108256 3.535707 3.900115 3.694447 4.672103 4.611504 4.557392 4.980870 4.891774 5.667267 5.764129 5.217677 3.098761 2.605452 3.795550 2.552331 4.527886 4.600003 1.792075 0.000000 4.704411 3.496118 2.204382 2.809869 4.338345 1.104890 2.778736 4.310152 2.953473 3.568812 4.584488 5.174464 5.122161 3.832581 4.324695 4.440484 6.072535 2.536397 3.121068 3.829077 3.728069 4.620675 5.323449 1.791388 1.788358 0.000000 7.001921 4.842020 3.719582 2.772795 6.193042 3.489273 2.176577 6.710154 1.097300 3.431521 7.329602 7.770057 7.968074 2.177581 3.916782 3.442574 8.491999 4.348286 2.439762 3.672274 4.845581 6.472047 6.933451 4.549399 3.286186 3.028560 0.000000 6.887948 4.282931 3.262076 2.745902 4.957847 4.275774 2.178862 5.804435 3.431803 1.097786 6.114402 7.728497 7.344014 3.916624 2.176072 3.442362 9.013780 2.698522 3.787854 2.610832 5.105496 4.430818 5.774184 4.939083 5.040798 4.045788 4.339896 0.000000 3.332118 4.124645 4.172847 5.643449 3.092310 4.312512 6.251514 2.206571 7.230433 6.227721 1.088662 3.340227 2.275644 8.058144 7.167819 8.033382 4.803559 3.561774 6.342977 5.867156 4.766306 2.838119 3.866431 3.529276 5.176166 4.804401 7.550902 5.749409 0.000000 3.330744 5.704686 5.809413 7.361655 4.819752 5.256606 7.984050 3.340889 8.628083 8.254920 2.276876 2.206030 1.088450 9.444382 9.102102 9.667248 3.073957 5.581341 7.775242 7.843979 5.914619 5.100075 5.384593 4.166830 5.790615 5.745471 8.693553 8.029557 2.753404 0.000000 9.022383 6.972967 5.629681 4.743941 8.175920 5.312451 3.455198 8.579379 2.178372 3.915112 8.906940 9.592839 9.542195 1.096226 3.438083 2.179321 10.362423 5.882775 4.771508 5.502205 7.160146 8.240342 9.042928 6.223120 5.386002 4.442599 2.504094 5.012813 8.911214 10.084385 0.000000 8.929256 6.593818 5.334885 4.727426 7.280141 5.855557 3.456183 7.885265 3.915725 2.177455 7.929567 9.553395 9.020438 3.437753 1.096257 2.180076 10.789058 4.788188 5.583142 4.857847 7.336365 6.750397 8.183720 6.508553 6.602572 5.185972 5.013008 2.502723 7.437852 9.510100 4.346246 0.000000 9.844706 7.667538 6.254583 5.472491 8.621286 6.274965 3.951777 9.073329 3.445113 3.444284 9.166620 10.373731 10.005450 2.182334 2.183204 1.095895 11.387923 6.059140 5.958708 5.954743 8.161343 8.359844 9.560987 7.046669 6.746859 5.354057 4.348740 4.348124 8.869010 10.451080 2.514206 2.514698 0.000000 2.791687 5.436184 5.837752 7.116841 5.194382 4.949909 8.036288 4.070884 8.330330 8.902079 4.344271 2.161741 3.364501 9.400472 9.910487 10.142384 1.105899 6.322759 6.958954 7.750592 4.947875 6.112560 5.429512 4.156500 4.682410 5.703691 7.909994 8.956495 5.385739 3.831124 9.807016 10.664811 11.041787 0.000000 2.793063 5.837941 6.568914 7.926597 5.208478 6.029823 9.007657 4.070947 9.517577 9.763034 4.340027 2.161214 3.358120 10.657686 10.876372 11.293515 1.105969 6.934666 7.853991 8.359739 5.422274 6.077399 5.157939 5.192877 5.894164 6.908520 9.176506 9.630147 5.381048 3.821401 11.177900 11.548399 12.235755 1.783170 0.000000 3.401479 6.410265 6.780638 8.218198 5.810453 5.959696 9.055182 4.420341 9.458465 9.716743 4.191645 2.136043 2.838717 10.432179 10.665900 11.002789 1.102407 7.007922 8.252977 8.799936 6.143739 6.539020 6.068435 4.970174 5.968836 6.622332 9.187796 9.662426 5.112057 2.843878 10.895748 11.293166 11.849960 1.788523 1.788555 0.000000 1.0791553 0.1756667 0.1722711 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= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 8657 LenP2D= 28002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.11D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.651635619446 -711.757081814109 -0.105446194663 -711.935418824575 -0.178337010465 -711.672948032217 0.262470792358 -711.945166278735 -0.272218246518 -711.974671612809 -0.029505334074 -711.974823090171 -0.000151477362 -711.974830124369 -0.000007034198 -711.975125511856 -0.000295387486 -711.975125628522 -0.000000116667 -711.975126215123 -0.000000586601 -711.975126408109 -0.000000192985 -711.975126451997 -0.000000043888 -711.975126454267 -0.000000002270 -711.975126454442 -0.000000000174 -711.975126454453 -0.000000000012 -711.975126454 16 7.089327314692e+02 -3.908537413119e+03 1.361386165322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.34535546e-01 -5.69529787e-01 -9.46092478e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000761463 -0.004394345 -0.004775198 0.001475294 -0.002429217 -0.013547145 -0.001392810 0.011131476 0.006839085 0.002904428 0.008789226 -0.001017624 0.002894893 0.017034710 -0.003714152 -0.000184264 -0.008985569 -0.006359630 -0.003490051 0.005641982 0.009160177 0.006114145 0.014740723 -0.001931586 -0.000199315 -0.001783415 0.002128205 -0.001347281 0.001972614 -0.002820092 -0.006623173 -0.004200051 -0.000251370 -0.004828625 0.000865526 0.007702558 0.006026708 0.002050044 -0.003086742 0.003751881 -0.009022144 0.005960328 0.004236634 0.002233450 -0.009901347 0.007793756 -0.005341908 -0.002846483 -0.013989256 -0.003870964 0.009174907 -0.002489799 0.003307827 0.007965194 -0.002211836 -0.003296552 0.000156366 -0.003741122 -0.004209161 -0.003494470 -0.000636074 0.000539811 0.005009037 -0.001359938 -0.001970370 0.007109737 0.001547329 -0.006918716 -0.002213969 -0.002960994 -0.000183507 -0.002178683 -0.000671679 0.003123099 0.008822172 0.004473037 -0.003768155 -0.000812535 -0.002878679 -0.000305497 0.005219284 -0.002246135 0.005189122 -0.002462111 0.007988425 -0.000483334 -0.008922890 -0.007539326 -0.009712759 -0.002592022 0.002161246 -0.004040482 0.002764479 0.002638310 0.001159928 -0.004458396 0.004807046 -0.003006243 -0.001776527 0.000860502 -0.000498652 0.002477765 -0.001640642 0.001996374 0.000005133 -0.000004098 -0.001354872 -0.001331460 0.017034710 0.005334128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.983867086424 -711.983881568572 -0.000014482147 -711.983881544972 0.000000023600 -711.983881605284 -0.000000060312 -711.983881618981 -0.000000013697 -711.983881620144 -0.000000001164 -711.983881620161 -0.000000000017 -711.983881620173 -0.000000000012 -711.983881620 8 7.082843646614e+02 -3.890135508828e+03 1.352606000620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814934 -13.974926 -9.954830 -9.945660 -9.931285 -9.924820 -9.907721 -9.903589 -9.901278 -9.901024 -9.900014 -9.899820 -9.899523 -9.897897 -9.897783 -9.887092 -9.871888 -1.001902 -0.819347 -0.770698 -0.722062 -0.717370 -0.699862 -0.667461 -0.666397 -0.635290 -0.605612 -0.582009 -0.541766 -0.534482 -0.531398 -0.508525 -0.487653 -0.455712 -0.447664 -0.425330 -0.414215 -0.403883 -0.397444 -0.396480 -0.385087 -0.370808 -0.367924 -0.365389 -0.362463 -0.352503 -0.348730 -0.342900 -0.337253 -0.331988 -0.318276 -0.315186 -0.307991 -0.296427 -0.291476 -0.287522 -0.280494 -0.240858 -0.220037 -0.212255 -0.192102 -0.164284 -0.032987 -0.030756 -0.025960 0.030393 0.071801 0.084586 0.093608 0.094689 0.102274 0.107273 0.113229 0.117727 0.123257 0.133302 0.136207 0.140397 0.141557 0.143107 0.148514 0.152030 0.155561 0.163181 0.167643 0.171453 0.175399 0.178841 0.182853 0.194128 0.197987 0.202803 0.206347 0.222912 0.227727 0.231219 0.238247 0.242279 0.248924 0.255169 0.270776 0.273856 0.287250 0.289675 0.296264 0.305833 0.313876 0.325855 0.333304 0.336818 0.343335 0.346429 0.350020 0.366192 0.367855 0.370996 0.375982 0.380971 0.383271 0.394850 0.399842 0.404957 0.410112 0.417435 0.423153 0.424743 0.433059 0.437433 0.450338 0.456425 0.468597 0.483950 0.486144 0.503391 0.508688 0.520275 0.525180 0.545616 0.564333 0.574319 0.600723 0.615934 0.621505 0.634922 0.640328 0.666309 0.674772 0.695186 0.719977 0.740478 0.750979 0.761000 0.784316 0.787214 0.836650 0.852334 0.862175 0.897923 0.914485 0.917039 0.921806 0.937199 0.951753 0.960975 0.985769 1.003160 1.009720 1.034223 1.045467 1.057488 1.067423 1.079065 1.095074 1.117878 1.130877 1.159627 1.169967 1.182159 1.192683 1.206084 1.238213 1.252994 1.254999 1.276268 1.328198 1.355544 1.383245 1.433434 1.497625 1.510176 1.760576 22.324357 22.365747 22.439000 22.527104 22.559308 22.569679 22.582864 22.624809 22.644055 22.650667 22.676538 22.684345 22.691914 22.738675 22.783495 31.516938 41.529709 29.115833 22.048870 15.957235 15.955685 15.958008 15.960576 15.955826 15.956063 15.955997 15.955914 15.956365 15.955611 15.955125 15.954764 15.955156 15.956057 15.956224 2.471738 1.722172 1.482382 1.807795 1.542020 1.553917 1.601517 1.534132 1.572839 1.442302 1.631359 1.397601 1.538917 1.575493 1.353120 1.533477 1.073356 1.213618 1.168289 1.231309 1.248417 1.274421 1.345531 1.202063 1.170312 1.210752 1.247434 1.222055 1.284415 1.287325 1.377170 1.373097 1.275327 1.147254 1.284559 2.013727 1.303162 1.248779 1.400176 1.270686 1.559157 1.131538 1.210263 1.334119 1.763785 1.366492 1.442263 1.810751 1.512885 1.653588 1.027349 1.474146 1.355896 1.301248 1.130565 1.133006 1.212732 1.290053 1.137650 1.033571 1.294252 1.604474 1.309675 1.249862 1.462267 1.175512 1.377535 1.170857 1.148594 0.961184 1.320902 1.225645 1.391168 1.282783 1.331537 1.276099 1.202345 1.049463 1.307435 1.145324 1.223898 1.200634 1.399099 1.287394 1.224485 1.534355 1.218055 1.613067 1.394890 1.923505 2.085864 1.520745 1.505171 1.786378 1.467276 1.613391 1.860439 1.674017 1.766652 1.647492 1.719598 1.756898 1.803667 1.877491 2.070747 2.185084 2.039795 1.828015 1.735202 2.039196 2.001601 2.173613 1.976441 1.853905 2.121118 1.987556 1.931213 1.951113 2.127905 1.869993 2.320369 2.446834 2.246530 2.211821 2.593374 2.101192 2.847908 2.811587 2.026459 1.981974 2.107440 2.397394 2.410856 2.396879 2.503405 2.391015 2.604729 2.617347 2.933162 2.715290 2.955224 2.956073 2.995528 2.897712 2.875628 3.038839 2.843901 2.827197 2.900926 2.987353 3.016925 2.993243 2.548368 2.726072 2.620881 2.753262 2.621889 2.643914 2.536761 2.682237 2.602236 2.696039 2.764626 2.987906 2.865596 2.828646 2.615374 2.727821 2.811745 2.803872 2.876794 3.102264 3.546000 5.357222 57.408597 57.404524 57.407752 57.414995 57.406370 57.408581 57.407756 57.386594 57.389130 57.393885 57.383493 57.396122 57.389104 57.386956 57.381897 80.072399 105.843267 7.082843646614D+02 PT2627S 2017-11-19T03:26:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.265998 -0.256980 -0.103455 -0.573906 -0.591035 -0.740337 0.499156 0.369285 -0.429441 -0.414015 -0.420748 0.344339 -0.404055 -0.236413 -0.235150 -0.249788 -0.796644 0.224600 0.204253 0.234467 0.254918 0.224101 0.238241 0.259907 0.202507 0.242358 0.240270 0.241477 0.270380 0.265288 0.226311 0.225931 0.230539 0.240418 0.242433 0.236786 0.00000 -9.92482 -9.90772 -9.90359 -9.90128 -9.90102 -9.90001 -9.89982 -9.89952 -9.89790 -9.89778 -9.88709 -9.87189 -1.00190 -0.81935 -0.77070 -0.72206 -0.71737 -0.69986 -0.66746 -0.66640 -0.63529 -0.60561 -0.58201 -0.54177 -0.53448 -0.53140 -0.50852 -0.48765 -0.45571 -0.44766 -0.42533 -0.41421 -0.40388 -0.39744 -0.39648 -0.38509 -0.37081 -0.36792 -0.36539 -0.36246 -0.35250 -0.34873 -0.34290 -0.33725 -0.33199 -0.31828 -0.31519 -0.30799 -0.29643 -0.29148 -0.28752 -0.28049 -0.24086 -0.22004 -0.21225 -0.19210 -0.16428 -0.03299 -0.03076 -0.02596 0.03039 0.07180 0.08459 0.09361 0.09469 0.10227 0.10727 0.11323 0.11773 0.12326 0.13330 0.13621 0.14040 0.14156 0.14311 0.14851 0.15203 0.15556 0.16318 0.16764 0.17145 0.17540 0.17884 0.18285 0.19413 0.19799 0.20280 0.20635 0.22291 0.22773 0.23122 0.23825 0.24228 0.24892 0.25517 0.27078 0.27386 0.28725 0.28967 0.29626 0.30583 0.31388 0.32586 0.33330 0.33682 0.34334 0.34643 0.35002 0.36619 0.36785 0.37100 0.37598 0.38097 0.38327 0.39485 0.39984 0.40496 0.41011 0.41744 0.42315 0.42474 0.43306 0.43743 0.45034 0.45643 0.46860 0.48395 0.48614 0.50339 0.50869 0.52027 0.52518 0.54562 0.56433 0.57432 0.60072 0.61593 0.62150 0.63492 0.64033 0.66631 0.67477 0.69519 0.71998 0.74048 0.75098 0.76100 0.78432 0.78721 0.83665 0.85233 0.86217 0.89792 0.91449 0.91704 0.92181 0.93720 0.95175 0.96097 0.98577 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26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.279099 -0.271453 -0.095203 -0.563585 -0.578413 -0.716409 0.500359 0.366892 -0.422275 -0.399871 -0.402705 0.332456 -0.385934 -0.230223 -0.232488 -0.244842 -0.782176 0.218558 0.197246 0.231113 0.257990 0.226753 0.236439 0.250927 0.192523 0.236666 0.230953 0.230931 0.255431 0.253798 0.222456 0.221932 0.226076 0.239315 0.240416 0.235444 0.00000 -5.01887623e-01 -4.49832889e-01 -6.83657625e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2757 -1.1434 -0.1738 1.7219 -97.3144 -102.8279 -94.0432 0.7667 -3.5737 -2.0576 0.7474 -4.7661 4.0186 0.7667 -3.5737 -2.0576 -58.2880 11.5033 25.1113 -6.4470 -54.1637 8.6670 5.7239 2.9512 8.9916 -9.6996 -6960.4721 -896.9871 -668.3908 230.8215 -283.1670 238.4720 22.4611 -105.9168 33.1438 -1244.0154 -1261.5739 -255.4513 18.7473 -14.1784 91.8436 0 -711.9838816 5.149E-9 1.603E-5 0.555697,-3.5434637,2.9877667,0.5700032,-2.656932,-1.5297798 C01 [X(C15H19N1O1)] -0.5018876 -0.4498329 -0.0683658 @ -0.000007833 -0.000020323 0.000038908 0.000007963 0.000027563 0.000035036 0.000008808 -0.000040482 -0.000000908 0.000033117 -0.000009696 -0.000000541 -0.000048812 0.000013863 -0.000019232 -0.000003787 -0.000002525 0.000004212 -0.000008608 0.000023401 -0.000012510 0.000049274 -0.000001134 -0.000095336 -0.000005145 -0.000013305 0.000007498 0.000001302 0.000020370 0.000007534 -0.000034813 -0.000019565 0.000019845 -0.000009143 0.000014489 -0.000003323 0.000015536 -0.000005216 -0.000006496 -0.000001211 0.000002447 0.000001435 0.000003450 -0.000005365 -0.000003035 0.000007959 -0.000000475 -0.000004085 -0.000005929 -0.000007415 0.000008979 0.000000738 -0.000008670 0.000005398 -0.000004878 0.000020445 -0.000007062 -0.000009936 0.000001008 -0.000002553 -0.000006537 -0.000000409 -0.000008157 -0.000000034 0.000004359 0.000004752 -0.000003462 0.000001708 -0.000001999 0.000010596 0.000003507 0.000003308 0.000003289 -0.000003376 -0.000007196 -0.000007979 0.000002979 0.000002775 0.000005316 0.000004677 -0.000002089 0.000000449 -0.000002896 0.000000709 0.000009590 0.000004551 0.000009095 -0.000005200 -0.000004575 0.000014960 0.000002848 0.000005775 0.000001777 0.000000254 -0.000000300 0.000000435 0.000000040 0.000004161 0.000002498 0.000000064 -0.000005457 -0.000002021 0.000004430 -0.000003754 0.000002047 -0.000001715 -0.000000365 0.000005342 210.1665999999999 AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000211862 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24394.inp" -scrdir="/scratch/" chk=000211862-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 000211862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000047 0.086812 0.028825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.637568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.2612867482 208 484 208 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150843 0.000000 3.905516 1.486686 0.000000 5.327467 2.474790 1.563464 0.000000 2.488121 1.482218 2.547821 3.788009 0.000000 3.716176 2.546865 1.550545 2.573853 3.395977 0.000000 6.446549 3.848117 2.585321 1.520930 5.012069 3.127334 0.000000 1.419286 2.553982 3.203139 4.699427 1.508629 3.400980 5.742132 0.000000 7.168449 4.847803 3.565373 2.566992 6.100614 3.561375 1.418866 6.665121 0.000000 7.103534 4.541666 3.302363 2.550754 5.428375 4.010864 1.420678 6.166656 2.435940 0.000000 2.280025 3.701077 3.948434 5.495853 2.672777 3.917398 6.273901 1.385288 7.166613 6.491908 0.000000 1.416667 4.404596 4.877850 6.371590 3.690288 4.362573 7.307238 2.285019 7.922223 7.896076 2.288088 0.000000 2.279583 4.678063 4.918851 6.478816 3.788264 4.483111 7.235222 2.288518 7.938860 7.589797 1.451442 1.385819 0.000000 8.346927 6.141832 4.774868 3.867666 7.301555 4.663177 2.466223 7.782515 1.413963 2.818909 8.113503 8.979683 8.865348 0.000000 8.289428 5.901066 4.579878 3.855886 6.746809 5.014456 2.466695 7.357233 2.819495 1.412405 7.520791 8.954876 8.551599 2.442922 0.000000 8.855526 6.592357 5.195135 4.376608 7.585695 5.294202 2.855884 8.092885 2.450724 2.450130 8.275995 9.456610 9.149387 1.413832 1.414952 0.000000 2.477867 5.496467 6.000454 7.399492 4.956265 5.286020 8.351178 3.679754 8.799274 9.082723 3.773090 1.494438 2.656383 9.866078 10.118736 10.483706 0.000000 4.206595 2.092918 1.109331 2.172050 2.595826 2.175525 2.773825 3.182635 3.931784 2.986095 3.622522 5.042840 4.780030 4.932560 4.213938 5.052626 6.327344 0.000000 5.446150 2.756925 2.181821 1.108406 4.220698 2.790912 2.169617 5.090980 2.677398 3.447360 6.028988 6.531916 6.855676 4.082101 4.624360 4.882276 7.378602 3.080862 0.000000 5.682141 2.571821 2.155273 1.105501 3.749253 3.496353 2.173376 4.929875 3.375708 2.767601 5.796599 6.839025 6.919733 4.569520 4.138445 4.879388 7.936865 2.499630 1.779724 0.000000 2.989666 1.028726 2.101344 2.873259 2.095006 2.689968 4.300416 2.879326 5.078635 5.218613 4.144331 4.296274 4.862253 6.440909 6.550758 7.080268 5.153496 2.962678 2.747813 3.101877 0.000000 3.390403 2.111185 2.789624 3.912478 1.105690 3.857032 4.959939 2.122984 6.192899 5.083530 2.826947 4.405526 4.178331 7.283665 6.362961 7.361434 5.785450 2.407658 4.582447 3.704736 2.981360 0.000000 2.737557 2.093656 3.447512 4.479502 1.107492 4.322645 5.829886 2.146195 6.918610 6.291537 3.374902 4.033634 4.335940 8.179521 7.653355 8.505927 5.142328 3.612087 4.763043 4.274827 2.379480 1.776396 0.000000 2.980420 2.823986 2.201339 3.537442 3.195580 1.103287 4.114666 2.729066 4.592965 4.810064 3.028652 3.390129 3.427889 5.592630 5.771263 6.118576 4.374808 2.519671 3.812347 4.335018 2.977306 3.701468 4.147495 0.000000 3.851492 2.823180 2.194505 2.842296 3.859917 1.108256 3.535707 3.900115 3.694447 4.672103 4.611504 4.557392 4.980870 4.891773 5.667267 5.764128 5.217677 3.098761 2.605453 3.795550 2.552332 4.527886 4.600004 1.792075 0.000000 4.704411 3.496118 2.204382 2.809869 4.338344 1.104890 2.778735 4.310152 2.953472 3.568812 4.584488 5.174463 5.122161 3.832581 4.324695 4.440483 6.072536 2.536396 3.121068 3.829077 3.728068 4.620674 5.323450 1.791388 1.788357 0.000000 7.001922 4.842020 3.719582 2.772795 6.193042 3.489273 2.176577 6.710153 1.097300 3.431521 7.329602 7.770057 7.968074 2.177581 3.916782 3.442574 8.492000 4.348286 2.439763 3.672274 4.845581 6.472047 6.933452 4.549399 3.286186 3.028560 0.000000 6.887949 4.282931 3.262076 2.745903 4.957848 4.275775 2.178862 5.804435 3.431803 1.097786 6.114403 7.728497 7.344014 3.916624 2.176072 3.442362 9.013781 2.698523 3.787854 2.610833 5.105497 4.430819 5.774185 4.939083 5.040798 4.045788 4.339896 0.000000 3.332118 4.124645 4.172848 5.643449 3.092311 4.312513 6.251514 2.206571 7.230433 6.227721 1.088662 3.340227 2.275643 8.058145 7.167820 8.033382 4.803559 3.561775 6.342977 5.867157 4.766306 2.838119 3.866431 3.529276 5.176167 4.804402 7.550903 5.749410 0.000000 3.330743 5.704686 5.809413 7.361655 4.819752 5.256606 7.984049 3.340889 8.628083 8.254920 2.276876 2.206029 1.088450 9.444382 9.102102 9.667248 3.073956 5.581340 7.775242 7.843979 5.914618 5.100074 5.384593 4.166830 5.790615 5.745471 8.693553 8.029557 2.753404 0.000000 9.022384 6.972968 5.629681 4.743941 8.175919 5.312451 3.455198 8.579379 2.178372 3.915113 8.906941 9.592839 9.542195 1.096226 3.438084 2.179321 10.362424 5.882775 4.771508 5.502205 7.160146 8.240343 9.042929 6.223120 5.386002 4.442599 2.504093 5.012813 8.911215 10.084386 0.000000 8.929256 6.593817 5.334884 4.727426 7.280140 5.855556 3.456183 7.885264 3.915724 2.177455 7.929566 9.553394 9.020438 3.437753 1.096257 2.180076 10.789058 4.788188 5.583142 4.857847 7.336365 6.750397 8.183721 6.508552 6.602572 5.185971 5.013007 2.502722 7.437852 9.510100 4.346246 0.000000 9.844707 7.667538 6.254582 5.472490 8.621286 6.274965 3.951777 9.073329 3.445113 3.444284 9.166620 10.373730 10.005450 2.182334 2.183203 1.095895 11.387924 6.059140 5.958707 5.954743 8.161343 8.359844 9.560988 7.046668 6.746859 5.354057 4.348740 4.348124 8.869010 10.451080 2.514206 2.514698 0.000000 2.791686 5.436184 5.837752 7.116841 5.194381 4.949909 8.036287 4.070884 8.330330 8.902079 4.344271 2.161742 3.364501 9.400471 9.910487 10.142383 1.105899 6.322758 6.958954 7.750592 4.947875 6.112559 5.429512 4.156500 4.682410 5.703691 7.909994 8.956495 5.385739 3.831124 9.807017 10.664811 11.041787 0.000000 2.793063 5.837941 6.568915 7.926597 5.208478 6.029824 9.007657 4.070947 9.517578 9.763034 4.340027 2.161215 3.358120 10.657686 10.876372 11.293515 1.105970 6.934666 7.853992 8.359739 5.422274 6.077399 5.157939 5.192878 5.894165 6.908521 9.176507 9.630148 5.381048 3.821400 11.177901 11.548399 12.235755 1.783170 0.000000 3.401479 6.410264 6.780638 8.218198 5.810453 5.959696 9.055181 4.420341 9.458465 9.716742 4.191644 2.136043 2.838717 10.432179 10.665900 11.002789 1.102407 7.007922 8.252977 8.799935 6.143738 6.539019 6.068434 4.970174 5.968835 6.622331 9.187796 9.662426 5.112056 2.843877 10.895748 11.293166 11.849959 1.788523 1.788556 0.000000 C15H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:6,17,16,14,15,9,10,13,11,4,5,3,12,7,8,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:36ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s1s5;s7;s7;s8;s1;s11s12;s9;s10;s14s15;s12;s3;s4;s4;s2;s5;s5;s6;s6;s6;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0791554 0.1756667 0.1722711 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= 9870 NPrTT= 49869 LenC2= 8657 LenP2D= 28002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.11D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.677186501550 -711.774703308104 -0.097516806554 -711.944841049878 -0.170137741773 -711.675208391744 0.269632658134 -711.953382261725 -0.278173869981 -711.983807592919 -0.030425331194 -711.983916290851 -0.000108697932 -711.983924294757 -0.000008003907 -711.983889545868 0.000034748889 -711.983889207949 0.000000337919 -711.983890062767 -0.000000854818 -711.983890169291 -0.000000106524 -711.983890199683 -0.000000030391 -711.983890202194 -0.000000002511 -711.983890202333 -0.000000000139 -711.983890202333 0.000000000000 -711.983890202 16 7.082842934394e+02 -3.890135447565e+03 1.352605977175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812876. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.43D+02 6.50D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 6.41D+01 1.79D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 2.75D-01 5.21D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 8.48D-05 7.84D-04. 59 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 8.44D-09 9.98D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 5.39D-13 6.00D-08. 3 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 3.43D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.169 1.776 147.246 -16.264 9.678 152.616 283.725 9.567 270.555 -41.723 26.271 313.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2270.800S 2017-11-19T03:37:07.000+01:00 -18.81495 -13.97491 -9.95484 -9.94568 -9.93129 -9.92482 -9.90772 -9.90359 -9.90128 -9.90102 -9.90001 -9.89984 -9.89953 -9.89790 -9.89778 -9.88708 -9.87188 -1.00191 -0.81934 -0.77070 -0.72207 -0.71737 -0.69986 -0.66746 -0.66639 -0.63529 -0.60561 -0.58201 -0.54176 -0.53448 -0.53140 -0.50852 -0.48766 -0.45571 -0.44767 -0.42533 -0.41421 -0.40388 -0.39745 -0.39648 -0.38509 -0.37080 -0.36792 -0.36539 -0.36246 -0.35250 -0.34873 -0.34290 -0.33725 -0.33199 -0.31828 -0.31519 -0.30800 -0.29643 -0.29147 -0.28752 -0.28049 -0.24087 -0.22003 -0.21225 -0.19211 -0.16428 -0.03299 -0.03076 -0.02597 0.03039 0.07180 0.08458 0.09361 0.09469 0.10227 0.10728 0.11323 0.11771 0.12326 0.13329 0.13620 0.14039 0.14156 0.14311 0.14851 0.15204 0.15555 0.16318 0.16765 0.17147 0.17540 0.17885 0.18286 0.19413 0.19798 0.20280 0.20635 0.22291 0.22773 0.23121 0.23825 0.24226 0.24893 0.25517 0.27078 0.27385 0.28725 0.28966 0.29625 0.30583 0.31386 0.32585 0.33330 0.33682 0.34333 0.34643 0.35002 0.36621 0.36785 0.37101 0.37599 0.38099 0.38326 0.39483 0.39983 0.40493 0.41010 0.41743 0.42312 0.42473 0.43305 0.43743 0.45035 0.45641 0.46856 0.48394 0.48616 0.50338 0.50870 0.52026 0.52518 0.54564 0.56436 0.57433 0.60074 0.61593 0.62154 0.63495 0.64034 0.66635 0.67478 0.69522 0.71995 0.74048 0.75100 0.76101 0.78431 0.78722 0.83665 0.85234 0.86218 0.89793 0.91449 0.91704 0.92180 0.93720 0.95175 0.96097 0.98577 1.00317 1.00973 1.03424 1.04548 1.05749 1.06744 1.07906 1.09507 1.11788 1.13087 1.15961 1.16996 1.18215 1.19268 1.20609 1.23822 1.25299 1.25501 1.27630 1.32821 1.35553 1.38324 1.43343 1.49763 1.51017 1.76057 22.32436 22.36574 22.43899 22.52711 22.55931 22.56968 22.58286 22.62481 22.64405 22.65067 22.67654 22.68435 22.69192 22.73866 22.78350 31.51695 41.52970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.279092 -0.271442 -0.095453 -0.563289 -0.578433 -0.716372 0.500315 0.366874 -0.422234 -0.399895 -0.402687 0.332413 -0.385887 -0.230188 -0.232479 -0.244886 -0.782143 0.218626 0.197139 0.231060 0.257962 0.226765 0.236424 0.250953 0.192512 0.236660 0.230965 0.230920 0.255483 0.253785 0.222437 0.221919 0.226103 0.239319 0.240405 0.235441 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 N C C C C C C C C C C C C C C C -0.279092 -0.013480 0.123173 -0.135089 -0.115245 -0.036247 0.500315 0.366874 -0.191270 -0.168975 -0.147205 0.332413 -0.132101 -0.007751 -0.010559 -0.018783 -0.066978 0.00000 4.64709118e-01 -4.40286110e-01 2.21684383e-01 1.99168947e+02 1.77598798e+00 1.47245669e+02 -1.62642960e+01 9.67803281e+00 1.52615753e+02 -0.0004 -0.0003 0.0004 3.6456 6.9311 13.0123 17.7168 27.7733 31.7479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5643 27.5614 31.4427 55.4483 61.6688 83.0333 106.0123 124.9842 176.9587 213.6675 234.0037 247.6876 267.2021 286.1178 340.7420 369.3440 386.3045 403.9579 423.8490 462.6215 531.5524 568.1556 592.1471 609.8008 616.8462 618.6268 649.7009 705.4436 732.2423 751.4870 799.7399 811.4367 824.1812 853.2298 853.9974 879.6979 892.5923 904.8813 919.9949 927.2581 960.5901 975.4417 987.3168 989.6880 992.7543 1025.3382 1026.6537 1035.4358 1046.7414 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