Gaussian 09 GINC-KIMIK2077 CBGUSER 000263380 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,9,8,12,13,7,6,10,11,5,14,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,13.3,16.1/rA:35OOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s11;s11;s2s3s10;s12;s13;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18022.inp" -scrdir="/scratch/" chk=000263380.chk nprocshared=4 mem=3GB #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 000263380 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 4 29 14 35 14 5 6 10 7 11 18 8 19 20 9 21 22 9 23 24 25 26 14 27 28 12 13 15 30 16 31 17 32 17 33 34 1.4389 0.9896 1.3747 0.9958 1.2129 1.5578 1.5422 1.5489 1.5395 1.515 1.1262 1.5291 1.1106 1.1066 1.5326 1.1076 1.1082 1.5334 1.1072 1.1071 1.1064 1.1076 1.4886 1.1122 1.1195 1.4071 1.4012 1.3947 1.0937 1.3996 1.0881 1.4 1.0888 1.3963 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 14 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 14 14 27 5 5 12 11 11 15 11 11 16 2 2 3 12 12 17 13 13 17 15 15 16 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 35 5 6 10 6 10 10 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 14 27 28 27 28 28 12 13 13 15 30 30 16 31 31 3 10 10 17 32 32 17 33 33 16 34 34 111.1925 112.7621 103.5878 107.2644 109.105 111.9801 111.7562 112.6134 110.9164 111.7075 105.627 113.1559 107.7366 107.2602 112.5398 107.9555 110.5787 109.9786 110.596 104.8776 111.8909 110.3654 109.0533 109.6149 109.7746 105.9664 110.828 109.6972 110.2356 110.0176 110.1493 105.7932 111.0433 109.8278 110.0253 110.071 109.8983 105.8461 113.3337 109.9938 108.8046 111.0559 108.6106 104.6429 118.1613 122.8258 119.0129 120.5283 119.2556 120.1988 120.3321 120.6857 118.9822 119.4745 110.5571 129.9658 120.1543 119.8801 119.9655 120.3488 119.6628 119.9884 119.6174 120.1174 120.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 29 29 29 35 35 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 11 11 11 18 18 18 4 4 7 7 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 27 27 28 28 5 5 13 13 5 5 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 2 2 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 6 10 3 10 7 11 18 7 11 18 7 11 18 8 19 20 8 19 20 8 19 20 14 27 28 14 27 28 14 27 28 9 21 22 9 21 22 9 21 22 12 13 12 13 12 13 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 2 3 2 3 2 3 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -176.2155 65.2071 -57.0536 -1.2503 178.2156 -166.6792 66.0733 -50.2203 -51.4135 -178.661 65.0453 75.9976 -51.2499 -167.5435 165.384 43.8261 -70.3766 52.3832 -69.1747 176.6226 -74.5671 163.875 49.6724 62.8077 -172.2097 -58.1259 176.7574 -58.2601 55.8237 -56.1731 68.8094 -177.1068 54.2142 -68.134 175.85 -179.3362 58.3156 -57.7005 -60.9372 176.7147 60.6986 -72.1676 107.8102 161.8039 -18.2183 43.1287 -136.8936 -54.7807 -176.4619 67.4299 65.619 -56.0622 -172.1704 -179.0105 59.3083 -56.7999 -57.3325 -179.311 64.5623 65.4432 -56.5354 -172.6621 -178.5522 59.4692 -56.6575 56.8373 178.6741 -65.1314 178.3304 -59.8328 56.3616 -65.4236 56.4132 172.6076 152.9716 -27.6351 28.5635 -152.0433 -85.9853 93.4079 -179.2681 2.2424 0.7533 -177.7362 179.1502 -0.7726 -0.8723 179.2049 -0.1189 179.9745 178.3563 -1.5503 0.3611 -179.6367 -179.7148 0.2874 -0.4028 179.7253 179.5037 -0.3682 0.2829 -179.8454 -179.7193 0.1524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8936 LenP2D= 29789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.98D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00369 0.00488 0.00533 0.00630 0.00719 0.01529 0.01673 0.01895 0.02038 0.02050 0.02067 0.02084 0.02100 0.02111 0.02114 0.02119 0.02130 0.02134 0.03583 0.03804 0.04148 0.04181 0.04406 0.04654 0.04767 0.04864 0.05255 0.05350 0.05463 0.05604 0.05914 0.06707 0.07045 0.07494 0.07990 0.08048 0.08327 0.08531 0.08927 0.09536 0.09795 0.12030 0.13018 0.13512 0.15194 0.15583 0.15931 0.16000 0.16002 0.16011 0.16014 0.17196 0.18260 0.18922 0.20327 0.21964 0.22025 0.23678 0.24262 0.24688 0.26105 0.26584 0.27241 0.27613 0.28486 0.28968 0.29309 0.30911 0.31153 0.31642 0.32134 0.32505 0.32581 0.32792 0.32853 0.32906 0.32915 0.32982 0.32996 0.33173 0.34136 0.34587 0.34962 0.35018 0.35143 0.36037 0.38547 0.40413 0.41589 0.41887 0.45121 0.45900 0.45996 0.47425 0.48295 0.49440 0.50735 0.86705 RFO step: Lambda=-1.04572902D-07. 1 2 0.00125845 0.00000084 0.00000052 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.79044 1.88692 2.63557 1.88386 2.37999 2.96895 2.93740 2.94630 2.93607 2.89605 2.09763 2.92045 2.09317 2.09299 2.91908 2.09570 2.09097 2.91966 2.09140 2.09664 2.09202 2.09649 2.85467 2.08264 2.09487 2.68545 2.68391 2.66744 2.06788 2.67293 2.07076 2.67400 2.07140 2.66959 2.07167 2.07118 1.87194 1.90962 1.84089 1.89200 1.90630 1.91821 1.93729 1.96445 1.94191 1.97335 1.80554 1.98327 1.87383 1.87271 1.98993 1.85619 1.91270 1.90594 1.93592 1.85676 1.96010 1.93027 1.89736 1.89287 1.92530 1.85517 1.92390 1.91092 1.92877 1.92765 1.91415 1.85750 1.93629 1.91833 1.90937 1.92794 1.90431 1.86616 1.97530 1.95908 1.88195 1.90008 1.87450 1.86789 2.08509 2.13893 2.05917 2.11370 2.07154 2.09772 2.11366 2.09694 2.07250 2.11312 1.96159 2.20839 2.09947 2.08925 2.09447 2.09844 2.08965 2.09509 2.08193 2.10086 2.10039 -2.99450 1.23489 -0.91125 -0.03095 3.09720 -2.94778 1.07887 -0.94099 -0.91173 3.11493 1.09506 1.27282 -0.98371 -3.00358 2.94023 0.83893 -1.16141 0.93648 -1.16482 3.11803 -1.23240 2.94948 0.94914 1.03812 -3.08572 -1.03265 3.06064 -1.06320 0.98987 -1.06422 1.09513 -3.13499 0.96388 -1.15338 3.09927 -3.06805 1.09789 -0.93265 -1.00015 -3.11740 1.13525 -1.36123 1.77796 2.68678 -0.45722 0.61824 -2.52576 -0.96851 -3.09242 1.15023 1.10470 -1.01920 -3.05975 -3.13765 1.02163 -1.01891 -0.99063 -3.12800 1.11114 1.14791 -0.98945 -3.03350 -3.11011 1.03570 -1.00834 0.96786 3.09964 -1.13691 3.08181 -1.06960 0.97704 -1.15955 0.97223 3.01886 2.61380 -0.54213 0.42242 -2.73351 -1.59432 1.53295 3.14049 0.02152 0.00120 -3.11777 -3.14088 0.01469 -0.00166 -3.12928 -0.00022 -3.14065 3.11841 -0.02202 0.00115 -3.13713 3.12896 -0.00931 -0.00032 3.13816 3.14010 -0.00460 -0.00013 -3.13862 3.13813 -0.00035 0.00004 0.00005 -0.00006 0.00001 0.00007 -0.00007 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00002 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00008 0.00019 -0.00005 0.00007 0.00015 -0.00010 -0.00001 0.00004 0.00004 -0.00004 0.00013 0.00007 -0.00002 -0.00006 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00007 -0.00004 -0.00006 -0.00004 0.00003 -0.00003 -0.00003 -0.00009 -0.00007 -0.00003 -0.00003 -0.00005 -0.00009 -0.00003 -0.00009 -0.00004 -0.00005 0.00018 -0.00040 0.00005 -0.00023 -0.00002 0.00009 -0.00013 0.00022 -0.00012 0.00008 0.00015 0.00001 -0.00009 -0.00002 0.00008 -0.00012 0.00002 -0.00005 0.00008 -0.00003 0.00009 -0.00002 0.00005 -0.00007 -0.00005 0.00000 -0.00014 0.00001 0.00011 0.00004 -0.00005 0.00005 -0.00008 -0.00004 0.00007 0.00001 -0.00005 0.00009 -0.00004 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0.00006 0.00003 0.00007 0.00003 -0.00003 0.00000 0.00002 0.00005 -0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00006 0.00003 -0.00002 -0.00003 -0.00011 0.00001 0.00009 0.00004 0.00004 -0.00002 -0.00005 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00012 -0.00002 -0.00002 0.00008 -0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00008 0.00005 -0.00005 -0.00007 0.00022 -0.00022 0.00006 -0.00007 -0.00010 0.00017 -0.00002 -0.00003 0.00009 0.00009 0.00003 -0.00005 0.00000 0.00000 -0.00009 0.00008 -0.00001 0.00003 0.00003 -0.00010 -0.00004 -0.00005 0.00006 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00005 -0.00010 -0.00006 0.00012 0.00016 -0.00007 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00009 -0.00002 -0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00066 0.00039 0.00039 -0.00008 0.00008 0.00027 0.00045 0.00029 0.00035 0.00054 0.00037 0.00043 0.00061 0.00045 -0.00014 -0.00022 -0.00011 -0.00029 -0.00038 -0.00027 -0.00021 -0.00029 -0.00018 0.00007 0.00012 -0.00005 -0.00003 0.00002 -0.00015 0.00014 0.00019 0.00001 -0.00015 -0.00024 -0.00021 -0.00038 -0.00046 -0.00043 -0.00030 -0.00038 -0.00035 0.00121 0.00120 0.00142 0.00141 0.00142 0.00140 0.00021 0.00022 0.00021 0.00031 0.00032 0.00031 0.00020 0.00021 0.00020 -0.00013 -0.00013 -0.00008 -0.00007 -0.00007 -0.00002 -0.00015 -0.00015 -0.00010 0.00004 0.00001 -0.00002 0.00007 0.00005 0.00002 0.00006 0.00003 0.00000 -0.00066 -0.00049 -0.00060 -0.00043 -0.00066 -0.00049 0.00015 0.00004 0.00016 0.00005 -0.00014 -0.00029 -0.00015 -0.00031 -0.00005 -0.00007 0.00005 0.00004 0.00004 0.00002 0.00019 0.00017 -0.00006 0.00001 -0.00005 0.00002 0.00007 0.00000 0.00009 0.00002 0.00014 0.00013 -0.00002 0.00005 0.00012 -0.00020 0.00000 0.00013 0.00008 0.00001 0.00010 0.00002 -0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00016 0.00001 -0.00005 0.00005 -0.00011 -0.00006 -0.00006 0.00002 -0.00007 -0.00004 -0.00002 -0.00009 -0.00003 -0.00004 0.00017 -0.00032 0.00010 -0.00028 -0.00009 0.00032 -0.00035 0.00028 -0.00019 -0.00002 0.00032 -0.00002 -0.00012 0.00007 0.00017 -0.00009 -0.00003 -0.00004 0.00007 -0.00011 0.00017 -0.00002 0.00008 -0.00004 -0.00015 -0.00004 -0.00020 0.00007 0.00011 0.00003 -0.00003 0.00003 -0.00007 -0.00007 0.00009 0.00002 -0.00003 0.00006 -0.00008 -0.00008 -0.00015 -0.00019 0.00025 0.00030 0.00000 -0.00003 0.00004 -0.00007 -0.00003 0.00010 -0.00002 0.00005 -0.00003 -0.00021 0.00007 0.00015 0.00005 -0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00134 0.00106 0.00094 0.00031 0.00044 0.00063 0.00084 0.00058 0.00052 0.00072 0.00046 0.00086 0.00107 0.00080 -0.00019 -0.00018 0.00001 -0.00033 -0.00032 -0.00013 -0.00031 -0.00030 -0.00011 0.00017 -0.00021 0.00002 0.00005 -0.00034 -0.00011 0.00040 0.00002 0.00025 -0.00014 -0.00019 -0.00017 -0.00035 -0.00040 -0.00038 -0.00035 -0.00039 -0.00038 0.00172 0.00160 0.00202 0.00191 0.00213 0.00202 0.00018 0.00022 0.00009 0.00015 0.00019 0.00006 0.00003 0.00007 -0.00006 -0.00037 -0.00030 -0.00038 -0.00031 -0.00025 -0.00033 -0.00047 -0.00040 -0.00049 0.00015 0.00003 0.00009 0.00013 0.00001 0.00007 0.00016 0.00004 0.00010 -0.00170 -0.00156 -0.00139 -0.00125 -0.00177 -0.00163 0.00009 0.00002 0.00020 0.00012 -0.00012 -0.00027 -0.00023 -0.00038 -0.00004 -0.00010 0.00003 -0.00003 0.00010 0.00005 0.00025 0.00021 -0.00009 0.00001 -0.00003 0.00007 0.00006 -0.00004 0.00011 0.00001 2.79058 1.88705 2.63555 1.88392 2.38011 2.96875 2.93740 2.94643 2.93615 2.89606 2.09773 2.92047 2.09314 2.09296 2.91908 2.09572 2.09096 2.91966 2.09139 2.09659 2.09199 2.09644 2.85451 2.08265 2.09482 2.68549 2.68381 2.66739 2.06782 2.67294 2.07069 2.67396 2.07139 2.66950 2.07164 2.07114 1.87211 1.90931 1.84099 1.89172 1.90622 1.91852 1.93694 1.96473 1.94172 1.97333 1.80586 1.98326 1.87371 1.87279 1.99010 1.85611 1.91267 1.90590 1.93600 1.85665 1.96027 1.93025 1.89743 1.89283 1.92515 1.85513 1.92370 1.91098 1.92887 1.92768 1.91412 1.85753 1.93622 1.91826 1.90947 1.92796 1.90428 1.86621 1.97521 1.95900 1.88180 1.89989 1.87475 1.86819 2.08508 2.13889 2.05921 2.11363 2.07151 2.09782 2.11364 2.09698 2.07248 2.11291 1.96165 2.20854 2.09952 2.08920 2.09447 2.09845 2.08963 2.09511 2.08192 2.10084 2.10042 -2.99316 1.23595 -0.91031 -0.03064 3.09764 -2.94715 1.07971 -0.94042 -0.91121 3.11565 1.09552 1.27368 -0.98264 -3.00278 2.94004 0.83874 -1.16141 0.93615 -1.16514 3.11790 -1.23272 2.94917 0.94903 1.03830 -3.08592 -1.03263 3.06069 -1.06353 0.98976 -1.06382 1.09515 -3.13474 0.96374 -1.15356 3.09910 -3.06840 1.09749 -0.93303 -1.00050 -3.11780 1.13487 -1.35951 1.77956 2.68880 -0.45531 0.62037 -2.52374 -0.96833 -3.09219 1.15031 1.10485 -1.01901 -3.05969 -3.13762 1.02170 -1.01898 -0.99100 -3.12830 1.11076 1.14760 -0.98970 -3.03383 -3.11058 1.03530 -1.00883 0.96801 3.09967 -1.13681 3.08194 -1.06959 0.97711 -1.15939 0.97227 3.01897 2.61210 -0.54369 0.42103 -2.73476 -1.59608 1.53131 3.14059 0.02154 0.00140 -3.11765 -3.14099 0.01441 -0.00188 -3.12966 -0.00027 -3.14076 3.11844 -0.02205 0.00125 -3.13707 3.12922 -0.00910 -0.00041 3.13817 3.14007 -0.00453 -0.00007 -3.13866 3.13824 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.006134 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.791524e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 4 29 14 35 14 5 6 10 7 11 18 8 19 20 9 21 22 9 23 24 25 26 14 27 28 12 13 15 30 16 31 17 32 17 33 34 1.4766 0.9985 1.3947 0.9969 1.2594 1.5711 1.5544 1.5591 1.5537 1.5325 1.11 1.5454 1.1077 1.1076 1.5447 1.109 1.1065 1.545 1.1067 1.1095 1.107 1.1094 1.5106 1.1021 1.1086 1.4211 1.4203 1.4116 1.0943 1.4145 1.0958 1.415 1.0961 1.4127 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 14 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 14 14 27 5 5 12 11 11 15 11 11 16 2 2 3 12 12 17 13 13 17 15 15 16 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 35 5 6 10 6 10 10 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 14 27 28 27 28 28 12 13 13 15 30 30 16 31 31 3 10 10 17 32 32 17 33 33 16 34 34 107.254 109.4134 105.4751 108.4038 109.2232 109.9053 110.9985 112.5546 111.2634 113.0645 103.45 113.6332 107.3625 107.2984 114.0145 106.3521 109.5898 109.2022 110.9202 106.3846 112.3052 110.5963 108.7105 108.4534 110.3117 106.2935 110.2314 109.4874 110.5101 110.446 109.6725 106.4271 110.9413 109.9119 109.399 110.4626 109.1089 106.923 113.1762 112.2469 107.8277 108.8664 107.4012 107.0224 119.4667 122.5514 117.9818 121.1062 118.6905 120.1906 121.1039 120.1457 118.7457 121.0728 112.3907 126.5315 120.2906 119.705 120.0044 120.2317 119.7282 120.0398 119.2858 120.3702 120.3437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 29 29 29 35 35 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 11 11 11 18 18 18 4 4 7 7 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 27 27 28 28 5 5 13 13 5 5 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 2 2 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 6 10 3 10 7 11 18 7 11 18 7 11 18 8 19 20 8 19 20 8 19 20 14 27 28 14 27 28 14 27 28 9 21 22 9 21 22 9 21 22 12 13 12 13 12 13 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 2 3 2 3 2 3 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -171.5723 70.7542 -52.2109 -1.7732 177.4565 -168.8956 61.8149 -53.9149 -52.2384 178.4722 62.7423 72.927 -56.3624 -172.0923 168.4627 48.0669 -66.5442 53.6566 -66.7393 178.6497 -70.6116 168.9926 54.3815 59.48 -176.7985 -59.1663 175.3617 -60.9168 56.7154 -60.9753 62.7462 -179.6217 55.2261 -66.0835 177.5752 -175.7862 62.9042 -53.4371 -57.3044 -178.614 65.0448 -77.9926 101.8694 153.9412 -26.1968 35.4225 -144.7154 -55.4916 -177.1824 65.9031 63.2948 -58.396 -175.3105 -179.7741 58.5351 -58.3794 -56.759 -179.2212 63.6635 65.7706 -56.6916 -173.8069 -178.1963 59.3415 -57.7738 55.4543 177.5963 -65.1401 176.5747 -61.2834 55.9802 -66.4375 55.7044 172.968 149.7594 -31.0616 24.2026 -156.6184 -91.3475 87.8315 179.937 1.233 0.0686 -178.6353 -179.9591 0.8414 -0.0951 -179.2946 -0.0129 -179.9463 178.6718 -1.2616 0.066 -179.7441 179.2764 -0.5336 -0.0185 179.8035 179.9147 -0.2633 -0.0076 -179.8297 179.8018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:17,15,16,9,8,12,13,7,6,10,11,5,14,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,13.3,16.1/rA:35OOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s11;s11;s2s3s10;s12;s13;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354183 0.000000 2.821230 2.311815 0.000000 1.476638 3.736631 2.975386 0.000000 2.426279 4.960337 4.486702 1.571101 0.000000 2.458850 4.096673 3.343618 1.554406 2.558801 0.000000 3.815663 5.292986 5.372821 2.579312 1.553702 2.955758 0.000000 3.853816 4.518217 4.484183 2.599966 3.015341 1.545438 2.545429 0.000000 4.280830 5.571302 5.581101 3.023583 2.573309 2.535128 1.544709 1.545019 0.000000 2.475343 2.414997 2.476529 1.559115 2.579680 2.589623 3.198644 3.233032 3.828381 0.000000 2.949507 5.394744 4.996808 2.589120 1.532524 3.941861 2.582960 4.466677 3.949949 3.047461 0.000000 2.995176 6.170514 5.332224 3.313916 2.551611 4.683556 3.855997 5.509017 5.075724 3.916662 1.421078 0.000000 4.153267 5.550004 5.684806 3.565886 2.589989 4.896003 2.987482 5.125669 4.516069 3.474037 1.420266 2.435275 0.000000 2.979029 1.394684 1.259436 2.562555 3.939609 3.101041 4.588476 3.917151 4.918743 1.510626 4.427691 5.054682 4.883361 0.000000 4.201142 6.968273 6.248405 4.591373 3.860118 6.034186 5.012094 6.830034 6.352738 4.903274 2.466689 1.411550 2.817067 5.963164 0.000000 5.095767 6.426470 6.554692 4.779404 3.888219 6.203590 4.380528 6.526998 5.916987 4.559371 2.468479 2.818059 1.414451 5.820748 2.440008 0.000000 5.122300 7.089435 6.812375 5.206272 4.391601 6.693835 5.231618 7.273491 6.715439 5.181516 2.859437 2.451460 2.451227 6.310075 1.415022 1.412687 0.000000 2.514740 5.811403 4.989117 2.124093 1.110018 2.723760 2.162279 3.314227 2.763341 3.478444 2.142994 2.660620 3.395240 4.672849 4.041285 4.561854 4.825764 0.000000 2.557882 5.120269 4.019176 2.147687 2.799528 1.107656 3.341164 2.177458 2.793948 3.504273 4.199736 4.715203 5.345902 4.017016 6.114329 6.616465 6.948818 2.500864 0.000000 2.758525 3.642694 2.707952 2.190282 3.522485 1.107565 3.974808 2.199419 3.506863 2.789526 4.765841 5.407832 5.678563 2.712476 6.701698 6.925144 7.375594 3.728834 1.773619 0.000000 4.240039 4.750803 5.287311 2.882218 2.203666 3.375565 1.108998 2.816975 2.168063 2.919494 2.874972 4.277381 2.818491 4.302867 5.276191 4.181904 5.245516 3.094359 4.034414 4.224682 0.000000 4.589832 6.316216 6.394415 3.528567 2.177450 3.960892 1.106495 3.508217 2.190225 4.174766 2.771652 3.955066 2.988679 5.619237 4.969610 4.241838 5.094360 2.510179 4.164760 5.020018 1.772781 0.000000 4.626507 5.189283 5.080101 3.542890 4.011682 2.180449 3.508889 1.106720 2.192381 4.217256 5.506228 6.478272 6.212366 4.666366 7.833141 7.617109 8.338588 4.119488 2.496494 2.523615 3.830242 4.355109 0.000000 4.282318 3.832287 4.342122 2.911932 3.449620 2.195652 2.841079 1.109493 2.184537 2.969239 4.712511 5.876548 5.112904 3.550347 7.099013 6.482632 7.366391 4.028726 3.102223 2.539709 2.660894 3.846924 1.774906 0.000000 5.354616 6.122687 6.442918 4.033933 3.528321 3.502485 2.185518 2.192838 1.107047 4.609358 4.760435 5.974642 5.082817 5.675290 7.176491 6.454109 7.389285 3.778094 3.811753 4.361547 2.480519 2.524987 2.548267 2.502327 0.000000 4.400179 6.402014 6.068339 3.416613 2.844480 2.808916 2.180672 2.177184 1.109414 4.540259 4.239099 5.147306 5.019414 5.591153 6.469275 6.370366 7.001316 2.578599 2.611174 3.815976 3.084994 2.508235 2.494798 3.093610 1.780831 0.000000 3.448012 2.459455 3.300949 2.224075 2.861070 2.894521 2.908469 2.973072 3.488607 1.102086 3.413002 4.544620 3.515191 2.138522 5.495887 4.681511 5.560562 3.866081 3.915193 3.178730 2.307467 3.884439 3.972236 2.405769 4.047867 4.399494 0.000000 2.690012 2.911898 2.963072 2.172106 2.761361 3.525318 3.567317 4.203339 4.533789 1.108559 2.619868 3.351805 2.843120 2.124269 4.099701 3.696912 4.252844 3.703101 4.300844 3.797747 3.239863 4.358585 5.236503 3.965252 5.304808 5.203722 1.777303 0.000000 0.998516 3.902215 2.001214 2.012999 3.295964 2.698359 4.563244 4.170112 4.890426 2.565670 3.803986 3.833506 4.879132 2.514160 4.908116 5.765642 5.784373 3.465783 2.921264 2.579372 4.853903 5.433135 4.845399 4.474837 5.932414 5.081134 3.607276 2.870240 0.000000 2.561859 6.393080 5.182685 3.252034 2.726224 4.438968 4.180217 5.459472 5.142990 4.168469 2.170250 1.094273 3.424687 5.138356 2.177939 3.912167 3.443373 2.457521 4.253406 5.111464 4.781706 4.365691 6.320341 5.984000 6.137927 5.033357 4.931498 3.800976 3.412148 0.000000 4.646541 5.330615 5.853850 3.733476 2.816319 4.865404 2.649158 4.782130 4.133664 3.445346 2.186574 3.436065 1.095798 4.879657 3.912632 2.166162 3.434372 3.753285 5.450589 5.648539 2.140388 2.673405 5.857282 4.606377 4.504876 4.815244 3.139294 3.017198 5.313146 4.339920 0.000000 4.693162 7.726315 6.772727 5.344294 4.725528 6.741907 5.972297 7.666968 7.234988 5.739395 3.454560 2.174266 3.913179 6.658978 1.096140 3.435577 2.180614 4.736336 6.708422 7.350595 6.311483 5.923474 8.625657 8.002889 8.106318 7.248682 6.433870 4.945612 5.330309 2.505106 5.008769 0.000000 6.070257 6.841315 7.272203 5.630575 4.765552 7.010280 5.008690 7.180779 6.542279 5.211482 3.456326 3.914306 2.177241 6.432708 3.436316 1.096280 2.179008 5.513168 7.508697 7.711092 4.625057 4.808673 8.273070 7.009479 6.938911 7.088962 5.161812 4.345570 6.688141 5.008407 2.485107 4.345912 0.000000 6.107864 7.920681 7.680508 6.266548 5.487577 7.769814 6.295673 8.359121 7.793202 6.158868 3.955454 3.445766 3.445967 7.205971 2.184438 2.182050 1.096021 5.897825 8.023238 8.419914 6.263445 6.105818 9.428813 8.420001 8.436430 8.077466 6.531320 5.171155 6.714844 4.350831 4.338240 2.517304 2.515183 0.000000 4.892717 0.996898 2.380300 4.476527 5.812428 4.708465 6.218581 5.224092 6.399860 3.279558 6.254674 6.916265 6.469370 1.965505 7.685360 7.287198 7.861052 6.592273 5.670437 4.058481 5.722945 7.261096 5.769201 4.573511 6.962550 7.181207 3.437250 3.737803 4.269188 7.056620 6.302084 8.365618 7.707600 8.652235 0.000000 0.6290947 0.3448989 0.2829024 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= 203 203 203 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8899 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.88D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.596764318204 -768.654725070405 -0.057960752201 -768.897761738153 -0.243036667748 -768.786609125777 0.111152612377 -768.969291982701 -0.182682856924 -768.975992898406 -0.006700915705 -768.976281684182 -0.000288785776 -768.976349677754 -0.000067993572 -768.976353105135 -0.000003427381 -768.976625182061 -0.000272076926 -768.976625800845 -0.000000618784 -768.976625684249 0.000000116596 -768.976625914755 -0.000000230507 -768.976625928051 -0.000000013296 -768.976625929206 -0.000000001154 -768.976625929364 -0.000000000158 -768.976625929400 -0.000000000036 -768.976625929398 0.000000000002 -768.976625929 18 7.658435288587e+02 -4.318140871679e+03 1.521421379521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56945033e-01 -1.30075974e-01 6.95594728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 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 0.009625034 0.014272436 -0.023575327 -0.005648721 0.003835708 0.028224696 -0.016376229 0.019152785 -0.065715320 -0.004384868 0.000470165 -0.001936851 -0.001642610 -0.009603612 -0.002268452 -0.004451982 -0.003523426 -0.002204320 0.004360587 -0.005297832 0.001039638 -0.009615125 -0.005089605 0.000710159 -0.001665072 -0.006478919 0.004316625 0.016595098 -0.013795272 0.009689237 -0.006564097 -0.004458560 -0.007149250 -0.000936390 0.000815752 -0.010564120 -0.001475048 -0.002276912 0.006035598 0.010867621 -0.011940899 0.046723122 0.005119282 0.005355786 -0.006355462 0.003350518 -0.000254841 0.009971594 0.008822773 0.005411580 0.001631815 -0.004705735 0.005411357 0.007707315 0.003253268 -0.000413474 0.002652407 0.000770521 0.001588078 0.000806787 -0.002328439 -0.000549514 0.000619943 0.000133048 0.001108244 0.000311955 -0.000339667 0.000013202 -0.000049639 0.000645523 0.000131339 0.002009040 -0.000254437 -0.000345895 0.001019779 0.000411238 0.001187319 -0.001897335 -0.003151959 0.006158761 -0.003587548 -0.006196294 -0.002266586 -0.003370007 -0.004653880 0.001480799 0.002558292 0.000298524 -0.001598483 0.001012581 -0.001351421 -0.002778199 0.003072133 0.002408504 0.002486172 -0.003672384 0.002216422 0.000050981 0.004894545 0.005051616 0.002735297 0.001390800 0.001812397 -0.000993730 -0.004052050 0.065715320 0.010262868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.987361084992 -768.987442476516 -0.000081391524 -768.987442701655 -0.000000225140 -768.987670910040 -0.000228208385 -768.987670915788 -0.000000005748 -768.987671389929 -0.000000474142 -768.987671531374 -0.000000141444 -768.987671622414 -0.000000091040 -768.987671623091 -0.000000000677 -768.987671623192 -0.000000000101 -768.987671623183 0.000000000009 -768.987671623197 -0.000000000015 -768.987671623 12 7.651195886619e+02 -4.285287516693e+03 1.505404278972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85944 0.93905 0.93778 1.20116 1.11758 1.12492 0.43247 0.33030 0.40113 1.13238 0.85934 0.95698 0.88749 1.13047 1.15799 1.15397 0.35613 0.38823 0.37972 1.13252 0.85918 0.97270 0.86322 1.16349 1.12061 1.09552 0.40985 0.37113 0.27692 1.17454 0.81388 0.73896 0.51520 0.89002 0.82711 0.75899 0.02975 0.01111 -0.03859 1.17430 0.81393 0.71779 0.65573 0.85434 0.86579 0.91082 0.01245 0.06151 0.15898 1.17428 0.81413 0.72074 0.66105 0.88143 0.88682 0.89752 0.14568 0.13449 0.18275 1.17428 0.81419 0.71925 0.65146 0.89550 0.88001 0.88590 0.13527 0.14913 0.15529 1.17429 0.81426 0.72196 0.62676 0.89098 0.87301 0.89366 0.13724 0.10046 0.16248 1.17429 0.81422 0.72118 0.63978 0.85581 0.88437 0.91527 0.06478 0.14096 0.19854 1.17420 0.81408 0.72340 0.68016 0.90206 0.87839 0.92538 0.16358 0.16692 0.14885 1.17441 0.81387 0.75172 0.43703 0.86332 0.80067 0.91229 -0.02672 0.12082 -0.26770 1.17441 0.81399 0.75574 0.55512 0.87630 0.78970 0.94056 0.07385 0.18138 0.22138 1.17437 0.81400 0.74916 0.55938 0.88387 0.81100 0.92241 0.10474 0.20796 0.15669 1.17472 0.81385 0.81184 0.25207 0.80057 0.81111 0.79533 0.14379 0.15092 0.05217 1.17442 0.81412 0.75448 0.52799 0.88159 0.80075 0.92217 0.09676 0.21547 0.05343 1.17441 0.81412 0.75259 0.53396 0.87675 0.79904 0.93023 0.07584 0.18056 0.12395 1.17442 0.81416 0.75454 0.53717 0.89095 0.80272 0.90905 0.16738 0.21353 -0.02001 0.51173 0.25917 0.51070 0.26476 0.51447 0.26716 0.51653 0.29652 0.51363 0.26703 0.51438 0.28178 0.51481 0.28343 0.51473 0.27964 0.51319 0.29103 0.50812 0.24385 0.49900 0.20276 0.47075 0.16888 0.51375 0.22174 0.51850 0.25959 0.51637 0.26042 0.51673 0.26224 0.51623 0.25826 0.47152 0.14684 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 O O O 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 -0.476155 -0.402708 -0.265147 0.279019 -0.225638 -0.498893 -0.460286 -0.395097 -0.409197 -0.577034 0.420305 -0.382429 -0.383579 0.193630 -0.241177 -0.261450 -0.243914 0.229100 0.224540 0.218367 0.186944 0.219342 0.203842 0.201757 0.205634 0.195774 0.248032 0.298245 0.360375 0.264507 0.221905 0.223216 0.221030 0.225504 0.381638 0.00000 -5.97262064e-01 -2.20721622e-01 8.34271394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5181 -0.5610 2.1205 2.6676 -94.5360 -97.9368 -102.1124 1.2583 -2.6579 3.6512 3.6591 0.2582 -3.9173 1.2583 -2.6579 3.6512 -7.1778 36.8884 5.6227 -18.1974 48.3437 15.4190 17.0655 5.8534 11.7290 -16.4903 -3099.6554 -1517.1422 -729.1239 -47.5410 -93.5531 -128.0198 40.8656 -28.5780 -25.8605 -732.6988 -640.4307 -375.1588 55.7046 -75.6926 -10.4224 0 -768.9876716 2.63E-9 2.981E-5 2.7204375,0.1920025,-2.91244,0.9355458,-1.9761202,2.7145738 C01 [X(C14H18O3)] -0.5972621 -0.2207216 0.8342714 @ 0.000024617 -0.000027828 -0.000026742 0.000037938 -0.000019199 -0.000029603 -0.000038758 0.000058710 -0.000039440 -0.000006778 -0.000108912 0.000058903 0.000020308 0.000117230 0.000000100 0.000018432 0.000022949 -0.000020401 -0.000026354 0.000014637 -0.000008654 -0.000031107 0.000005016 0.000001125 0.000007656 -0.000020593 -0.000020016 0.000024937 0.000092804 0.000000318 0.000016010 -0.000006255 0.000053673 0.000012926 0.000029116 -0.000020419 -0.000037040 -0.000027305 -0.000018032 0.000051872 -0.000078666 0.000086613 -0.000011884 -0.000010893 0.000038663 0.000025023 0.000011344 -0.000016701 -0.000015250 -0.000019394 0.000024702 0.000019795 -0.000037798 -0.000019590 -0.000006835 0.000015471 -0.000002366 0.000015867 -0.000008207 -0.000017151 -0.000001755 -0.000004706 0.000003415 -0.000018211 -0.000011714 0.000003232 -0.000000144 -0.000000529 -0.000005527 0.000000340 -0.000015763 -0.000021099 -0.000003212 0.000005828 -0.000011087 -0.000010926 0.000013429 0.000005563 -0.000024946 -0.000016196 0.000004970 -0.000000339 -0.000013954 -0.000002495 -0.000015262 0.000050476 -0.000011245 0.000003502 0.000002733 0.000021796 -0.000000241 0.000013917 -0.000011804 0.000002111 -0.000007240 0.000020163 -0.000010370 -0.000009955 -0.000002051 -0.000014081 -0.000012435 0.000009618 -0.000007840 0.000003881 -0.000028430 216.1479999999999 AuxInfo=1/0/N:17,15,16,9,8,12,13,7,6,10,11,5,14,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,13.3,16.1/rA:35OOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s11;s11;s2s3s10;s12;s13;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000263380 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,9,8,12,13,7,6,10,11,5,14,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,13.3,16.1/rA:35OOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s11;s11;s2s3s10;s12;s13;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29655.inp" -scrdir="/scratch/" chk=000263380-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 000263380 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000044 0.049070 0.012862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.337039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.7759817670 206 480 206 63 63 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 35 35 35 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,9,8,12,13,7,6,10,11,5,14,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,13.3,16.1/rA:35OOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s11;s11;s2s3s10;s12;s13;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354183 0.000000 2.821229 2.311816 0.000000 1.476638 3.736632 2.975386 0.000000 2.426279 4.960337 4.486702 1.571102 0.000000 2.458850 4.096673 3.343618 1.554406 2.558802 0.000000 3.815663 5.292985 5.372821 2.579312 1.553703 2.955758 0.000000 3.853817 4.518218 4.484184 2.599967 3.015342 1.545438 2.545429 0.000000 4.280830 5.571302 5.581101 3.023583 2.573309 2.535128 1.544708 1.545020 0.000000 2.475343 2.414997 2.476529 1.559116 2.579680 2.589623 3.198644 3.233033 3.828382 0.000000 2.949506 5.394745 4.996808 2.589120 1.532524 3.941862 2.582960 4.466678 3.949949 3.047461 0.000000 2.995176 6.170514 5.332224 3.313917 2.551611 4.683556 3.855998 5.509018 5.075724 3.916662 1.421077 0.000000 4.153266 5.550003 5.684806 3.565885 2.589988 4.896003 2.987483 5.125669 4.516069 3.474037 1.420266 2.435274 0.000000 2.979029 1.394684 1.259437 2.562555 3.939609 3.101041 4.588475 3.917151 4.918743 1.510625 4.427691 5.054682 4.883361 0.000000 4.201141 6.968273 6.248405 4.591373 3.860117 6.034185 5.012095 6.830034 6.352737 4.903273 2.466688 1.411550 2.817066 5.963164 0.000000 5.095766 6.426470 6.554691 4.779404 3.888218 6.203589 4.380528 6.526998 5.916987 4.559371 2.468478 2.818058 1.414450 5.820748 2.440008 0.000000 5.122300 7.089435 6.812375 5.206272 4.391601 6.693835 5.231618 7.273492 6.715439 5.181516 2.859437 2.451460 2.451226 6.310075 1.415023 1.412687 0.000000 2.514740 5.811403 4.989117 2.124093 1.110019 2.723760 2.162280 3.314228 2.763341 3.478444 2.142995 2.660621 3.395240 4.672849 4.041284 4.561854 4.825764 0.000000 2.557883 5.120270 4.019177 2.147687 2.799529 1.107657 3.341164 2.177458 2.793948 3.504273 4.199737 4.715203 5.345902 4.017016 6.114329 6.616464 6.948818 2.500864 0.000000 2.758526 3.642695 2.707953 2.190282 3.522485 1.107564 3.974808 2.199419 3.506863 2.789527 4.765842 5.407832 5.678563 2.712476 6.701697 6.925143 7.375595 3.728833 1.773619 0.000000 4.240039 4.750803 5.287311 2.882218 2.203666 3.375565 1.108997 2.816975 2.168062 2.919494 2.874973 4.277381 2.818492 4.302866 5.276191 4.181904 5.245516 3.094359 4.034414 4.224682 0.000000 4.589832 6.316215 6.394415 3.528566 2.177449 3.960892 1.106495 3.508217 2.190224 4.174766 2.771652 3.955066 2.988679 5.619237 4.969610 4.241838 5.094359 2.510178 4.164760 5.020017 1.772781 0.000000 4.626507 5.189283 5.080101 3.542890 4.011682 2.180449 3.508889 1.106719 2.192382 4.217257 5.506229 6.478273 6.212367 4.666366 7.833141 7.617109 8.338589 4.119488 2.496494 2.523614 3.830242 4.355110 0.000000 4.282318 3.832287 4.342122 2.911932 3.449620 2.195652 2.841079 1.109493 2.184537 2.969240 4.712512 5.876549 5.112904 3.550347 7.099013 6.482632 7.366391 4.028727 3.102223 2.539709 2.660894 3.846924 1.774906 0.000000 5.354616 6.122687 6.442918 4.033933 3.528321 3.502484 2.185518 2.192838 1.107047 4.609358 4.760436 5.974642 5.082818 5.675290 7.176491 6.454109 7.389285 3.778094 3.811753 4.361546 2.480519 2.524987 2.548267 2.502327 0.000000 4.400180 6.402015 6.068339 3.416613 2.844481 2.808916 2.180672 2.177184 1.109414 4.540260 4.239100 5.147307 5.019415 5.591152 6.469276 6.370366 7.001316 2.578600 2.611173 3.815976 3.084994 2.508236 2.494798 3.093611 1.780831 0.000000 3.448012 2.459455 3.300949 2.224075 2.861070 2.894521 2.908469 2.973072 3.488607 1.102086 3.413003 4.544621 3.515192 2.138522 5.495887 4.681511 5.560563 3.866081 3.915192 3.178730 2.307467 3.884439 3.972235 2.405768 4.047867 4.399494 0.000000 2.690012 2.911899 2.963072 2.172106 2.761361 3.525318 3.567316 4.203339 4.533789 1.108558 2.619868 3.351805 2.843119 2.124269 4.099700 3.696912 4.252843 3.703100 4.300844 3.797747 3.239863 4.358585 5.236503 3.965252 5.304807 5.203722 1.777303 0.000000 0.998516 3.902215 2.001214 2.012998 3.295964 2.698359 4.563243 4.170112 4.890426 2.565669 3.803986 3.833506 4.879132 2.514160 4.908116 5.765641 5.784373 3.465783 2.921264 2.579371 4.853903 5.433135 4.845399 4.474836 5.932413 5.081134 3.607276 2.870240 0.000000 2.561859 6.393081 5.182685 3.252034 2.726224 4.438968 4.180218 5.459473 5.142990 4.168469 2.170249 1.094273 3.424687 5.138357 2.177939 3.912167 3.443373 2.457521 4.253406 5.111465 4.781707 4.365690 6.320342 5.984001 6.137927 5.033358 4.931498 3.800976 3.412149 0.000000 4.646540 5.330615 5.853851 3.733477 2.816319 4.865404 2.649159 4.782131 4.133665 3.445346 2.186575 3.436065 1.095799 4.879657 3.912632 2.166162 3.434371 3.753285 5.450589 5.648540 2.140389 2.673405 5.857283 4.606378 4.504877 4.815245 3.139295 3.017198 5.313146 4.339920 0.000000 4.693161 7.726314 6.772726 5.344294 4.725528 6.741906 5.972297 7.666969 7.234987 5.739394 3.454559 2.174266 3.913179 6.658978 1.096140 3.435577 2.180615 4.736336 6.708422 7.350595 6.311483 5.923473 8.625657 8.002889 8.106317 7.248682 6.433870 4.945612 5.330309 2.505105 5.008768 0.000000 6.070256 6.841315 7.272203 5.630575 4.765552 7.010280 5.008690 7.180779 6.542278 5.211482 3.456326 3.914306 2.177241 6.432708 3.436316 1.096280 2.179007 5.513168 7.508696 7.711092 4.625057 4.808673 8.273070 7.009479 6.938911 7.088962 5.161813 4.345569 6.688141 5.008407 2.485107 4.345911 0.000000 6.107863 7.920680 7.680507 6.266548 5.487577 7.769813 6.295673 8.359121 7.793201 6.158867 3.955454 3.445765 3.445966 7.205970 2.184438 2.182050 1.096021 5.897825 8.023238 8.419914 6.263445 6.105818 9.428813 8.420001 8.436430 8.077467 6.531320 5.171154 6.714843 4.350831 4.338240 2.517304 2.515182 0.000000 4.892717 0.996898 2.380301 4.476527 5.812428 4.708465 6.218581 5.224093 6.399860 3.279558 6.254674 6.916265 6.469370 1.965504 7.685360 7.287198 7.861052 6.592273 5.670437 4.058482 5.722945 7.261096 5.769201 4.573511 6.962550 7.181207 3.437250 3.737803 4.269187 7.056620 6.302084 8.365618 7.707600 8.652234 0.000000 C14H18O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,9,8,12,13,7,6,10,11,5,14,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,13.3,16.1/rA:35OOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s5;s11;s11;s2s3s10;s12;s13;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6290947 0.3448989 0.2829024 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= 9591 NPrTT= 48616 LenC2= 8899 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.88D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.617745817364 -768.639863150082 -0.022117332719 -768.870174477027 -0.230311326945 -767.794766619383 1.075407857645 -768.863567337109 -1.068800717726 -768.985844390311 -0.122277053202 -768.987063858245 -0.001219467935 -768.987442224370 -0.000378366124 -768.987499020869 -0.000056796499 -768.987502084276 -0.000003063408 -768.987616965935 -0.000114881659 -768.987617147604 -0.000000181669 -768.987617344927 -0.000000197323 -768.987617600474 -0.000000255547 -768.987617648551 -0.000000048077 -768.987617649825 -0.000000001274 -768.987617649929 -0.000000000104 -768.987617649951 -0.000000000022 -768.987617650 18 7.651198408784e+02 -4.285287738590e+03 1.505404298295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.49D+02 6.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 4.80D+01 1.33D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 1.48D-01 4.98D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 5.05D-05 6.81D-04. 63 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.14D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.18D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 7.04D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.894 -15.871 133.233 -1.462 -4.848 145.180 281.373 -34.245 209.131 -4.842 -17.933 314.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2706.600S Tue Mar 6 15:35:13 2018 -18.82682 -18.78450 -18.74135 -10.05535 -9.96504 -9.92020 -9.90676 -9.90654 -9.89982 -9.89893 -9.89796 -9.89734 -9.89587 -9.89586 -9.89431 -9.89200 -9.89157 -1.03399 -0.95288 -0.91528 -0.77462 -0.75394 -0.71146 -0.69636 -0.66593 -0.65751 -0.64158 -0.57776 -0.56482 -0.54521 -0.52875 -0.51738 -0.48571 -0.46140 -0.45490 -0.44868 -0.42972 -0.42086 -0.41288 -0.40110 -0.39554 -0.38633 -0.38450 -0.36952 -0.36141 -0.35735 -0.35321 -0.34204 -0.33777 -0.32075 -0.31033 -0.30650 -0.30243 -0.29370 -0.29137 -0.28221 -0.27786 -0.27367 -0.26577 -0.24214 -0.21887 -0.21291 -0.20631 -0.06777 -0.03083 -0.02926 0.02664 0.06968 0.07402 0.08733 0.09615 0.09970 0.10404 0.11498 0.12445 0.12728 0.13404 0.13840 0.14021 0.14507 0.15564 0.16118 0.16385 0.17397 0.17539 0.18096 0.18611 0.19148 0.19335 0.19611 0.19820 0.21778 0.22555 0.22938 0.23501 0.24093 0.25153 0.25661 0.26628 0.27260 0.28217 0.28881 0.29694 0.30684 0.32318 0.32376 0.32948 0.34143 0.34685 0.35675 0.36418 0.36575 0.37007 0.38007 0.39187 0.39615 0.40448 0.41319 0.41701 0.42335 0.42656 0.43484 0.44335 0.45585 0.46391 0.46946 0.48185 0.48731 0.49239 0.50158 0.52114 0.52604 0.55149 0.55821 0.56485 0.57990 0.59512 0.60949 0.61766 0.63215 0.65658 0.66326 0.67228 0.69132 0.71002 0.72289 0.75560 0.75917 0.79821 0.81962 0.82605 0.83924 0.86544 0.87746 0.88393 0.91367 0.91770 0.94183 0.94757 0.96500 0.96958 0.99691 1.00452 1.01526 1.03889 1.04479 1.07098 1.08996 1.10749 1.11384 1.12210 1.14192 1.15353 1.17533 1.19509 1.20052 1.21562 1.21907 1.29122 1.31372 1.34408 1.38494 1.40469 1.43597 1.49490 1.52579 1.58227 1.70450 1.79912 22.33146 22.40265 22.50217 22.56400 22.57225 22.60134 22.62304 22.65222 22.66366 22.68031 22.69187 22.69961 22.73559 22.79374 41.43993 41.52456 41.58909 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 O O O 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 -0.476150 -0.402698 -0.265142 0.279236 -0.225542 -0.499131 -0.460295 -0.394900 -0.409209 -0.577125 0.420191 -0.382352 -0.383464 0.193592 -0.241168 -0.261488 -0.243898 0.229065 0.224569 0.218389 0.186929 0.219336 0.203812 0.201697 0.205628 0.195752 0.248022 0.298258 0.360362 0.264485 0.221869 0.223201 0.221039 0.225490 0.381641 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 O C C C C C C C C C C C C C C -0.115788 -0.021057 -0.265142 0.279236 0.003523 -0.056174 -0.054030 0.010609 -0.007828 -0.030845 0.420191 -0.117867 -0.161595 0.193592 -0.017968 -0.040449 -0.018408 0.00000 -5.75964994e-01 1.84490743e-01 -8.57731752e-01 1.80894142e+02 -1.58714351e+01 1.33232939e+02 -1.46237092e+00 -4.84800836e+00 1.45180325e+02 -10.4487 -0.0007 0.0005 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