Gaussian 09 GINC-KIMIK2064 CBGUSER 000235968 EM64L-G09RevD.01 16-Dec-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 166.11249999999995 0 1 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6132.inp" -scrdir="/scratch/" chk=000235968.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 000235968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 32 13 12 30 31 5 6 9 14 7 15 16 8 17 18 8 19 20 21 22 10 23 24 11 25 26 12 27 28 13 29 1.372 0.9951 1.2079 1.4768 1.0176 1.0171 1.5466 1.5456 1.5361 1.1155 1.539 1.1036 1.1005 1.5395 1.1009 1.1036 1.5423 1.1019 1.1032 1.103 1.1022 1.5335 1.1076 1.107 1.5338 1.1099 1.1072 1.5418 1.1107 1.1075 1.5374 1.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 12 30 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 4 4 4 10 10 23 9 9 9 11 11 25 10 10 10 12 12 27 3 3 3 11 11 13 1 1 2 1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 32 30 31 31 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 11 13 29 13 29 29 2 12 12 112.9477 111.4819 111.6433 107.4352 105.0373 111.9598 108.6224 113.3775 108.7112 108.9629 106.0266 110.898 111.4493 110.2852 111.7874 106.4654 106.3414 111.3243 110.7955 111.6863 110.449 106.3139 107.1225 111.0289 110.6906 111.2243 110.5037 106.3207 107.294 110.7944 110.8577 110.5645 111.0994 106.2776 111.8742 109.2274 109.9872 109.8323 110.0403 105.6899 111.2381 110.1859 110.1045 109.693 110.0184 105.4425 111.3385 109.9381 109.9826 108.9341 110.4033 106.1037 111.6022 111.5396 107.9425 108.6428 109.4358 107.5802 120.2513 110.7018 129.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 30 30 30 31 31 31 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 11 11 29 29 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 12 11 13 29 11 13 29 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 23 24 10 23 24 10 23 24 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 3 13 29 3 13 29 3 13 29 1 2 1 2 1 2 0.6422 179.6085 172.8799 51.1494 -66.8283 52.7092 -69.0213 173.001 28.4091 -91.3128 150.2637 151.8666 32.1447 -86.2788 -87.7619 152.5162 34.0927 -26.9712 -148.8309 93.0821 -149.5169 88.6233 -29.4637 89.1387 -32.721 -150.808 172.5915 50.7744 -64.7958 -68.7846 169.3984 53.8281 52.4184 -69.3986 175.0311 -19.1029 -140.7223 101.4367 101.0191 -20.6004 -138.4413 -140.7409 97.6396 -20.2013 15.3342 -105.4472 136.8076 136.9634 16.182 -101.5632 -104.9434 134.2752 16.53 2.346 123.2727 -118.9755 123.8424 -115.2309 2.5209 -118.3125 2.6142 120.366 -178.5005 59.6239 -56.2682 -57.0316 -178.9072 65.2006 58.9171 -62.9586 -178.8507 -179.1395 60.0445 -56.4345 -56.9779 -177.7939 65.7271 58.5785 -62.2376 -178.7165 65.5454 -171.0646 -53.8661 -173.0515 -49.6614 67.537 -56.9176 66.4725 -176.3291 -168.9958 9.8545 67.5767 -113.573 -50.8006 128.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33741 LenC2= 6072 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.31D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00247 0.00283 0.00292 0.00315 0.00326 0.00416 0.00445 0.01930 0.02002 0.02036 0.03154 0.03372 0.03516 0.03589 0.03754 0.03830 0.03925 0.04046 0.04183 0.04496 0.04766 0.04799 0.04828 0.04872 0.05116 0.05397 0.05549 0.05583 0.05615 0.06116 0.06299 0.07029 0.07112 0.07166 0.07266 0.08234 0.08289 0.08479 0.08808 0.09456 0.11305 0.12067 0.12152 0.12365 0.13437 0.15288 0.15998 0.16054 0.17380 0.18569 0.19434 0.20500 0.21866 0.22109 0.22534 0.22788 0.25640 0.26294 0.26455 0.27352 0.28105 0.28487 0.28679 0.29029 0.29099 0.29339 0.31013 0.31590 0.32180 0.32559 0.32777 0.32864 0.32901 0.32912 0.33068 0.33288 0.33322 0.33352 0.33443 0.33498 0.33588 0.33654 0.34622 0.36008 0.44753 0.45433 0.48549 0.50206 0.86376 RFO step: Lambda=-7.64383645D-08. 1 2 0.00097282 0.00000084 0.00000074 0.00000010 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 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 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 2.65292 1.88267 2.36439 2.77378 1.93771 1.94087 2.93219 2.93570 2.91757 2.10218 2.93710 2.09618 2.08947 2.94659 2.08735 2.09622 2.96633 2.08808 2.09033 2.08940 2.08817 2.92129 2.09906 2.10000 2.91501 2.08892 2.09878 2.94591 2.09219 2.09731 2.90984 2.08925 1.91205 1.98857 1.96307 1.93703 1.78467 1.99023 1.89025 2.00531 1.89245 1.89496 1.82663 1.90058 1.96896 1.92624 1.96785 1.87330 1.83650 1.97249 1.89664 1.96162 1.92649 1.86993 1.84247 1.95343 1.92190 1.95771 1.92368 1.86556 1.84906 1.93098 1.94268 1.92665 1.95212 1.86361 1.98475 1.90477 1.89913 1.90680 1.90815 1.85584 1.96391 1.92936 1.90587 1.89268 1.90536 1.86386 1.95869 1.92130 1.91685 1.90018 1.89450 1.86997 1.93656 1.96877 1.90149 1.89568 1.88267 1.87583 2.13059 1.94959 2.20281 0.02301 -3.09876 -2.87143 1.28023 -0.80125 1.18786 -0.94367 -3.02515 0.69729 -1.36249 2.84288 2.87279 0.81300 -1.26482 -1.29880 2.92460 0.84679 -0.65144 -2.79810 1.41194 -2.81690 1.31963 -0.75352 1.34303 -0.80362 -2.87677 3.10225 0.96856 -1.04966 -1.12861 3.02088 1.00266 0.99327 -1.14041 3.12455 -0.47795 -2.61249 1.59819 1.56426 -0.57028 -2.64279 -2.62426 1.52439 -0.54812 0.36087 -1.72748 2.48657 2.51447 0.42612 -1.64302 -1.68229 2.51254 0.44340 0.07145 2.16264 -2.04819 2.20324 -1.98876 0.08360 -2.00351 0.08769 2.16004 -3.10177 1.06242 -0.98319 -0.96921 -3.08820 1.14938 1.05513 -1.06386 -3.10947 -3.04980 1.11408 -0.94081 -0.91003 -3.02934 1.19896 1.11451 -1.00480 -3.05969 1.13167 -2.97797 -0.94984 -3.02014 -0.84660 1.18153 -0.99016 1.18339 -3.07167 -2.73350 0.42891 1.39532 -1.72545 -0.63720 2.52521 -0.00014 -0.00001 0.00006 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00001 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 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00001 0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00000 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-0.00020 -0.00018 -0.00023 -0.00019 -0.00016 -0.00021 -0.00020 -0.00021 -0.00024 -0.00024 -0.00025 -0.00028 -0.00024 -0.00025 -0.00028 0.00025 0.00028 0.00027 0.00025 0.00028 0.00027 0.00026 0.00029 0.00028 -0.00006 -0.00001 -0.00005 -0.00007 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 0.00011 0.00010 0.00009 0.00008 0.00007 0.00006 0.00010 0.00009 0.00008 -0.00022 -0.00031 -0.00013 -0.00023 -0.00031 -0.00014 -0.00020 -0.00029 -0.00011 0.00142 0.00170 0.00154 0.00182 0.00146 0.00174 -0.00028 0.00000 0.00010 0.00022 0.00004 0.00004 -0.00005 -0.00002 0.00005 0.00003 -0.00006 0.00002 -0.00003 0.00013 -0.00003 -0.00001 -0.00006 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 -0.00003 0.00000 0.00004 -0.00003 -0.00028 0.00002 0.00002 -0.00001 0.00009 -0.00014 0.00012 0.00003 -0.00011 0.00001 -0.00004 -0.00002 -0.00007 0.00004 0.00013 -0.00010 0.00000 0.00000 0.00018 -0.00003 0.00002 -0.00007 -0.00006 -0.00004 -0.00005 0.00012 -0.00012 0.00008 -0.00005 0.00000 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0.00021 0.00033 0.00021 0.00096 0.00097 0.00103 0.00084 0.00085 0.00091 0.00088 0.00088 0.00095 -0.00014 -0.00013 -0.00014 0.00003 0.00005 0.00004 -0.00002 0.00000 -0.00001 -0.00122 -0.00134 -0.00139 -0.00125 -0.00138 -0.00143 -0.00130 -0.00142 -0.00148 -0.00172 -0.00186 -0.00184 -0.00171 -0.00186 -0.00183 -0.00185 -0.00200 -0.00197 0.00180 0.00197 0.00193 0.00197 0.00215 0.00210 0.00201 0.00218 0.00213 -0.00013 -0.00002 -0.00004 -0.00019 -0.00008 -0.00010 -0.00009 0.00002 0.00000 -0.00004 -0.00006 0.00004 -0.00012 -0.00013 -0.00003 -0.00015 -0.00016 -0.00006 -0.00007 -0.00033 0.00000 -0.00012 -0.00038 -0.00005 -0.00013 -0.00040 -0.00006 0.00215 0.00256 0.00244 0.00284 0.00233 0.00274 2.65259 1.88267 2.36453 2.77395 1.93773 1.94089 2.93211 2.93566 2.91766 2.10221 2.93705 2.09620 2.08944 2.94676 2.08732 2.09619 2.96625 2.08806 2.09034 2.08939 2.08815 2.92123 2.09905 2.09995 2.91499 2.08890 2.09875 2.94594 2.09224 2.09727 2.90953 2.08925 1.91203 1.98853 1.96309 1.93692 1.78478 1.99026 1.89014 2.00532 1.89242 1.89495 1.82654 1.90063 1.96908 1.92615 1.96784 1.87331 1.83669 1.97243 1.89668 1.96154 1.92645 1.86989 1.84240 1.95358 1.92179 1.95778 1.92362 1.86559 1.84911 1.93108 1.94259 1.92670 1.95204 1.86359 1.98470 1.90472 1.89910 1.90684 1.90820 1.85588 1.96394 1.92933 1.90592 1.89259 1.90538 1.86387 1.95865 1.92125 1.91689 1.90024 1.89456 1.86990 1.93651 1.96873 1.90145 1.89542 1.88270 1.87622 2.13060 1.94979 2.20260 0.02316 -3.09822 -2.87100 1.28107 -0.80085 1.18846 -0.94266 -3.02457 0.69747 -1.36219 2.84305 2.87307 0.81341 -1.26453 -1.29859 2.92494 0.84699 -0.65048 -2.79713 1.41297 -2.81606 1.32048 -0.75260 1.34391 -0.80274 -2.87582 3.10211 0.96843 -1.04979 -1.12858 3.02093 1.00270 0.99326 -1.14042 3.12454 -0.47917 -2.61383 1.59680 1.56301 -0.57165 -2.64422 -2.62556 1.52297 -0.54959 0.35916 -1.72935 2.48473 2.51276 0.42426 -1.64485 -1.68414 2.51054 0.44143 0.07325 2.16462 -2.04626 2.20521 -1.98661 0.08570 -2.00150 0.08987 2.16217 -3.10190 1.06240 -0.98323 -0.96939 -3.08828 1.14928 1.05504 -1.06384 -3.10947 -3.04984 1.11402 -0.94078 -0.91014 -3.02946 1.19892 1.11437 -1.00495 -3.05975 1.13160 -2.97830 -0.94984 -3.02026 -0.84698 1.18148 -0.99029 1.18299 -3.07173 -2.73134 0.43147 1.39776 -1.72261 -0.63487 2.52795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000015 0.004542 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897634e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 32 13 12 30 31 5 6 9 14 7 15 16 8 17 18 8 19 20 21 22 10 23 24 11 25 26 12 27 28 13 29 1.4039 0.9963 1.2512 1.4678 1.0254 1.0271 1.5516 1.5535 1.5439 1.1124 1.5542 1.1093 1.1057 1.5593 1.1046 1.1093 1.5697 1.105 1.1062 1.1057 1.105 1.5459 1.1108 1.1113 1.5426 1.1054 1.1106 1.5589 1.1071 1.1098 1.5398 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 12 12 30 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 4 4 4 10 10 23 9 9 9 11 11 25 10 10 10 12 12 27 3 3 3 11 11 13 1 1 2 1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 32 30 31 31 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 11 13 29 13 29 29 2 12 12 109.5525 113.9364 112.4756 110.9837 102.2538 114.0318 108.3033 114.8957 108.4295 108.5734 104.6581 108.8951 112.8134 110.3656 112.7494 107.3321 105.2236 113.0152 108.6693 112.3928 110.38 107.1392 105.566 111.9235 110.1169 112.1687 110.2188 106.8889 105.9436 110.6369 111.3076 110.3888 111.8481 106.7772 113.7176 109.1352 108.8121 109.2517 109.329 106.3319 112.5235 110.544 109.1982 108.4427 109.169 106.7915 112.2246 110.0823 109.8276 108.8722 108.5467 107.1413 110.957 112.802 108.9476 108.6145 107.8688 107.4772 122.074 111.7032 126.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 30 30 30 31 31 31 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 11 11 29 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 12 11 13 29 11 13 29 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 23 24 10 23 24 10 23 24 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 3 13 29 3 13 29 3 13 29 1 2 1 2 1 1.3185 -177.5457 -164.5209 73.3518 -45.9083 68.0593 -54.0681 -173.3282 39.952 -78.065 162.8849 164.5985 46.5815 -72.4687 -74.4156 167.5674 48.5172 -37.3249 -160.319 80.8981 -161.3965 75.6094 -43.1734 76.9501 -46.044 -164.8269 177.746 55.4946 -60.1408 -64.6648 173.0839 57.4484 56.9104 -65.3409 179.0237 -27.3845 -149.6845 91.5695 89.6255 -32.6745 -151.4205 -150.3587 87.3413 -31.4048 20.6765 -98.9775 142.4699 144.0687 24.4147 -94.1379 -96.3883 143.9577 25.4051 4.0938 123.9103 -117.3525 126.2362 -113.9474 4.7899 -114.7925 5.024 123.7613 -177.7184 60.8722 -56.3325 -55.5314 -176.9409 65.8545 60.4546 -60.9548 -178.1595 -174.7405 63.832 -53.9045 -52.1408 -173.5682 68.6952 63.8569 -57.5705 -175.3071 64.84 -170.625 -54.422 -173.0415 -48.5065 67.6965 -56.7319 67.8031 -175.9939 -156.6178 24.575 79.9462 -98.861 -36.5089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238582 0.000000 3.684012 2.880124 0.000000 6.609212 7.316747 5.421267 0.000000 7.686374 8.507990 6.841434 1.546578 0.000000 7.425300 7.730125 5.444995 1.545623 2.453821 0.000000 9.017475 9.674594 7.709685 2.464685 1.538997 2.482064 0.000000 8.880593 9.251334 6.974555 2.469447 2.478888 1.539544 1.542308 0.000000 5.260922 5.955984 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85945 0.94947 0.87062 1.14794 1.07681 1.24543 0.36772 0.28045 0.48535 1.13245 0.85923 0.97445 0.82278 1.12728 1.24156 1.04379 0.28444 0.40865 0.30857 1.15936 0.83105 0.84068 0.78738 1.12853 0.93125 1.01014 0.41694 0.22091 0.22649 1.17436 0.81409 0.72646 0.54788 0.86804 0.84763 0.89390 0.00894 -0.01379 0.13081 1.17430 0.81417 0.72507 0.62935 0.85383 0.89693 0.91151 0.08198 0.18363 0.22841 1.17430 0.81421 0.72568 0.62371 0.86570 0.88220 0.91610 0.10538 0.14107 0.24412 1.17430 0.81424 0.72605 0.60004 0.89064 0.84958 0.92108 0.14595 0.07769 0.23969 1.17430 0.81422 0.72526 0.60894 0.86335 0.87666 0.92156 0.10151 0.12343 0.24169 1.17430 0.81415 0.72464 0.63071 0.86936 0.90059 0.89113 0.07025 0.20476 0.19206 1.17426 0.81419 0.72267 0.61876 0.85536 0.91955 0.89334 0.03422 0.17522 0.15134 1.17429 0.81417 0.72484 0.63228 0.85606 0.91047 0.89741 0.04751 0.21654 0.17831 1.17436 0.81408 0.73092 0.59010 0.86385 0.80056 0.92754 0.05983 0.01704 0.19892 1.17465 0.81375 0.81195 0.24042 0.89866 0.78821 0.76190 0.13394 0.12236 0.15011 0.51636 0.26672 0.51752 0.27503 0.51853 0.26113 0.51844 0.25353 0.51703 0.27872 0.51787 0.27232 0.51804 0.26254 0.51801 0.26252 0.51783 0.27023 0.51609 0.27965 0.51526 0.28121 0.51198 0.23871 0.51484 0.29282 0.51014 0.25204 0.51367 0.27411 0.50356 0.24915 0.50798 0.21170 0.50675 0.22818 0.47141 0.15089 0.0873 1.1504 -0.1738 1.1667 -82.2329 -79.4088 -79.7151 -5.1616 3.8472 -0.1273 -1.7806 1.0434 0.7371 -5.1616 3.8472 -0.1273 -33.2336 3.6141 -1.3265 -34.1425 34.2921 -30.1045 -2.6142 -3.6544 5.3582 -6.6887 -5451.5851 -566.2588 -192.5355 -222.2696 170.4970 3.5597 -12.7816 10.8356 -5.0058 -868.3746 -939.2960 -128.4287 27.9931 -14.7377 11.6846 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 0 166.11249999999995 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324162 0.000000 3.698328 2.911302 0.000000 6.842625 7.285498 5.458132 0.000000 8.020015 8.461561 6.859335 1.551647 0.000000 7.620193 7.717531 5.465095 1.553507 2.417482 0.000000 9.284077 9.677318 7.753326 2.458418 1.554245 2.497998 0.000000 9.080953 9.268014 7.003244 2.473227 2.487784 1.559268 1.569716 0.000000 5.513644 5.881548 4.434846 1.543909 2.596623 2.610824 3.868012 3.878914 0.000000 4.423392 4.795821 3.060788 2.587160 3.980745 3.198840 5.030086 4.667997 1.545879 0.000000 3.122047 3.372029 2.494298 3.957107 5.163652 4.625624 6.383844 6.118683 2.568294 1.542558 0.000000 2.437350 2.492560 1.467820 5.161206 6.517245 5.580298 7.595875 7.108078 3.955730 2.574645 1.558911 0.000000 1.403866 1.251180 2.505473 6.441003 7.676313 6.988687 8.883069 8.517229 5.083587 3.900989 2.516682 1.539820 0.000000 6.815930 7.559764 5.698494 1.112428 2.174685 2.177970 2.790514 2.831594 2.171464 2.799295 4.222534 5.277108 6.583342 0.000000 8.141005 8.339823 6.898552 2.180092 1.109252 2.786993 2.201384 2.987330 2.739541 4.220817 5.205272 6.627494 7.691008 3.080627 0.000000 8.059517 8.745313 7.399168 2.227241 1.105699 3.411366 2.228758 3.432379 2.994783 4.392487 5.444446 6.851512 7.898547 2.481080 1.784316 0.000000 7.365049 7.456673 4.950125 2.230536 3.404933 1.104580 3.410505 2.227930 3.038416 3.076769 4.534032 5.205368 6.699351 2.473808 3.855220 4.299814 0.000000 7.656079 7.442842 5.274751 2.178787 2.812059 1.109270 3.059011 2.206010 2.732228 3.355778 4.562926 5.541691 6.872687 3.076995 2.733375 3.872133 1.781219 0.000000 10.157220 10.433942 8.576692 3.395274 2.217896 3.307696 1.104966 2.234708 4.662857 5.925396 7.201268 8.468122 9.712207 3.859463 2.423516 2.779672 4.277361 3.597878 0.000000 9.628313 10.246976 8.321325 2.972236 2.195876 3.208803 1.106155 2.210830 4.434677 5.502573 6.895674 8.062539 9.358207 2.889034 3.072955 2.427132 3.925467 3.977863 1.776149 0.000000 9.420540 9.743235 7.337627 3.058854 3.267047 2.206595 2.212648 1.105664 4.518855 5.085458 6.606314 7.451619 8.917999 3.029629 3.962881 4.042975 2.409331 3.057001 2.933917 2.338978 0.000000 9.820125 9.785508 7.469761 3.371245 3.233468 2.214627 2.230714 1.105014 4.621093 5.402572 6.781993 7.739819 9.139548 3.886086 3.424584 4.234014 2.815419 2.390820 2.399416 2.982876 1.774509 0.000000 5.335467 6.007875 5.034116 2.177563 2.806391 3.547784 4.259251 4.613630 1.110774 2.180802 2.775568 4.257795 5.156070 2.531410 2.973946 2.780282 4.031689 3.741606 5.014305 4.679699 5.225463 5.422144 0.000000 5.850698 5.826570 4.516638 2.173728 2.837676 2.833976 4.104713 4.088942 1.111272 2.182174 2.815910 4.229459 5.237830 3.086870 2.530921 3.381563 3.405214 2.506808 4.693603 4.878213 4.915169 4.603021 1.778470 0.000000 4.968383 4.952789 2.649928 2.858684 4.315068 2.887223 5.117705 4.426589 2.193402 1.105406 2.163396 2.735785 4.200542 3.170774 4.505008 4.945518 2.513182 2.916323 5.983865 5.676066 4.808189 5.019155 3.103089 2.532697 0.000000 4.426000 5.239607 3.501150 2.804611 4.247785 3.526916 5.179078 4.844434 2.179997 1.110625 2.176707 2.843125 4.173138 2.557078 4.736571 4.514991 3.241314 3.983472 6.181078 5.436135 5.043614 5.714455 2.546805 3.097063 1.778974 0.000000 2.753260 3.602169 3.433754 4.270336 5.317970 5.233170 6.658924 6.628014 2.852249 2.185881 1.107138 2.184603 2.646186 4.413605 5.402393 5.372742 5.250321 5.272904 7.476882 7.071063 7.108002 7.379704 2.607748 3.228309 3.084123 2.498796 0.000000 3.644805 3.271014 2.709657 4.237602 5.267777 4.784269 6.527906 6.277873 2.771009 2.184638 1.109848 2.182340 2.802313 4.752720 5.073454 5.626914 4.834175 4.466278 7.217014 7.183106 6.913145 6.801687 3.040048 2.560718 2.557569 3.096604 1.783765 0.000000 2.513789 3.268927 2.104914 5.236374 6.664665 5.703328 7.658259 7.159861 4.222755 2.748858 2.170297 1.105582 2.148466 5.118176 6.950880 6.932459 5.210783 5.870033 8.614598 7.985673 7.350608 7.888087 4.470643 4.743409 2.969874 2.564127 2.541403 3.080758 0.000000 3.979055 3.195906 1.025393 6.257512 7.713017 6.171142 8.518023 7.669030 5.341341 3.894441 3.404107 2.104097 2.878259 6.394484 7.816437 8.260232 5.520017 6.042886 9.373952 9.035151 7.895310 8.126203 5.942889 5.493198 3.419091 4.139040 4.250577 3.711304 2.374507 0.000000 4.071443 2.707496 1.027065 5.794696 7.081022 5.741545 8.015781 7.283861 4.684468 3.526346 2.798999 2.088539 2.715219 6.205749 6.958498 7.665559 5.348105 5.354574 8.744259 8.690398 7.738765 7.639603 5.296267 4.519543 3.093877 4.193221 3.750981 2.588789 2.981850 1.691319 0.000000 0.996266 2.404855 4.444399 7.726451 8.839100 8.529228 10.152830 9.995226 6.344720 5.337705 3.953675 3.306492 1.974725 7.737206 8.898486 8.840141 8.310468 8.510786 10.993590 10.514537 10.371487 10.715572 6.100523 6.599453 5.882620 5.395166 3.523453 4.304452 3.476382 4.670259 4.672558 0.000000 2.2408043 0.2332148 0.2207816 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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33741 LenC2= 6044 LenP2D= 20024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.495729209710 -596.632001315433 -0.136272105723 -596.793267909440 -0.161266594007 -595.961066336330 0.832201573110 -596.780834409498 -0.819768073168 -596.878856982703 -0.098022573204 -596.879145793486 -0.000288810784 -596.879296411513 -0.000150618027 -596.879311936588 -0.000015525075 -596.879461195214 -0.000149258626 -596.879461195196 0.000000000018 -596.879461292815 -0.000000097619 -596.879461328609 -0.000000035795 -596.879461339073 -0.000000010464 -596.879461339320 -0.000000000247 -596.879461339332 -0.000000000012 -596.879461339328 0.000000000004 -596.879461339 17 5.943343377499e+02 -2.995048636555e+03 1.002380033128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43426076e-02 4.52606030e-01 -6.83750257e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004221651 0.028883939 -0.015191714 -0.042533696 -0.037581036 0.041943656 0.003863855 0.006323093 -0.004287026 -0.000583126 0.004596551 0.001765259 0.000102067 0.002401257 -0.000375371 -0.004146404 -0.003489129 -0.001821633 0.010790347 0.005781243 0.000059589 0.006104025 -0.010142937 -0.000838873 -0.000002615 0.002040362 -0.006796023 0.000224047 -0.004288598 0.004213768 0.001695246 0.003709839 -0.005998577 -0.006177928 -0.006585226 -0.004801744 0.032802005 0.017977516 -0.032158388 -0.000210150 -0.000067014 0.002999822 -0.002780531 -0.001058627 0.002788484 -0.000276455 0.003422495 -0.001110247 -0.001213386 -0.002468076 -0.001082045 -0.001899437 0.001667226 0.002945557 0.002097952 0.000945908 0.001192873 0.000850250 0.000324007 -0.001585995 0.000876122 -0.000700792 -0.001433786 0.000850369 -0.001879113 0.001069973 -0.001321033 0.001966460 -0.001222399 0.001531565 -0.001906340 0.001731947 -0.001377602 0.002326605 0.000647629 -0.000469984 0.002328368 -0.001096004 0.000301584 -0.003149431 -0.000918269 -0.001211841 -0.002463032 0.001312210 -0.000154914 0.001302493 0.012539399 -0.006173506 -0.005935965 -0.006921283 0.003729406 -0.000435334 0.010883117 0.000492117 -0.003846711 0.001546095 0.042533696 0.010067527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.889094186374 -596.889231718260 -0.000137531887 -596.889232559891 -0.000000841631 -596.889285274461 -0.000052714570 -596.889285082815 0.000000191646 -596.889285499175 -0.000000416360 -596.889285489945 0.000000009230 -596.889285513608 -0.000000023663 -596.889285514608 -0.000000001000 -596.889285514622 -0.000000000015 -596.889285514638 -0.000000000015 -596.889285515 11 5.938510109306e+02 -2.979097497558e+03 9.947362655149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.813290 -18.770087 -13.980573 -10.034139 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57.409009 57.400748 57.387934 57.378409 57.374053 57.374429 80.073579 105.854302 105.842580 5.938510109306D+02 PT1758.500S 2017-12-16T18:52:47.000+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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.415530 -0.203208 -0.552731 0.001673 -0.499188 -0.492460 -0.439252 -0.450933 -0.471939 -0.358923 -0.451871 -0.177193 0.104057 0.216917 0.207455 0.220337 0.228031 0.204256 0.209815 0.219418 0.219472 0.211939 0.204255 0.203528 0.249315 0.192338 0.237823 0.212216 0.247293 0.280323 0.265072 0.377695 0.00000 -9.89815 -9.88817 -9.88299 -9.88182 -9.88123 -9.88091 -9.87939 -9.87805 -1.01769 -0.93843 -0.81615 -0.74930 -0.71012 -0.67050 -0.63024 -0.62539 -0.58130 -0.53744 -0.52076 -0.49379 -0.48715 -0.46363 -0.44193 -0.42246 -0.41893 -0.40830 -0.39962 -0.39275 -0.38197 -0.35670 -0.35362 -0.34524 -0.33757 -0.32614 -0.31338 -0.29748 -0.28591 -0.28374 -0.28093 -0.27625 -0.26696 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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 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 -18.81329 -18.77009 -13.98057 -10.03414 -9.94948 -9.89815 -9.88817 -9.88299 -9.88182 -9.88123 -9.88091 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85936 0.95493 0.88604 1.12799 1.10659 1.20724 0.35378 0.33879 0.44883 1.13254 0.85916 0.97790 0.84592 1.14517 1.17987 1.04951 0.33974 0.41522 0.28816 1.15931 0.83116 0.83315 0.77882 1.20111 0.91719 0.95952 0.52879 0.19188 0.16994 1.17437 0.81410 0.72570 0.55259 0.86143 0.84805 0.89335 0.00512 -0.02178 0.13398 1.17433 0.81419 0.72400 0.63953 0.84748 0.89794 0.90255 0.08077 0.20693 0.20106 1.17432 0.81422 0.72436 0.63775 0.85929 0.87781 0.91196 0.10858 0.13891 0.24277 1.17433 0.81425 0.72462 0.61671 0.88603 0.84335 0.91384 0.14627 0.08755 0.22524 1.17433 0.81424 0.72383 0.62338 0.85540 0.86949 0.91783 0.10036 0.12893 0.21962 1.17431 0.81417 0.72325 0.64046 0.86254 0.89809 0.89185 0.06252 0.19151 0.18735 1.17428 0.81421 0.72302 0.62232 0.84677 0.92215 0.89179 0.03325 0.18129 0.14982 1.17432 0.81415 0.72625 0.63290 0.84911 0.89818 0.90312 0.05101 0.18492 0.19373 1.17435 0.81410 0.73174 0.58345 0.85696 0.80382 0.93537 0.06450 0.01363 0.19599 1.17476 0.81374 0.81306 0.27204 0.87256 0.75714 0.77065 0.13709 0.13784 0.11815 0.51677 0.27824 0.51410 0.29327 0.51592 0.26155 0.51658 0.25565 0.51414 0.29210 0.51586 0.28137 0.51640 0.26822 0.51646 0.27108 0.51604 0.27895 0.51412 0.28906 0.51312 0.29247 0.51176 0.23602 0.51368 0.30262 0.51270 0.26395 0.51227 0.27806 0.51213 0.24141 0.50230 0.21803 0.49798 0.22365 0.47317 0.14997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.415933 -0.233180 -0.570866 0.013080 -0.488787 -0.489964 -0.432188 -0.427425 -0.446050 -0.358890 -0.427696 -0.173907 0.132957 0.204994 0.192630 0.222527 0.227768 0.193763 0.202774 0.215384 0.212460 0.205005 0.196822 0.194412 0.252221 0.183701 0.223351 0.209671 0.246466 0.279666 0.278373 0.376861 0.00000 -3.12198764e-02 2.16449983e-01 -3.55417668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0794 0.5502 -0.9034 1.0607 -81.2725 -77.7660 -81.2067 -2.5729 6.1399 0.5968 -1.1908 2.3158 -1.1250 -2.5729 6.1399 0.5968 -43.3866 -3.1081 -1.8072 -38.0033 23.5591 -38.0453 2.9714 -7.6196 0.0824 -6.0688 -5475.7850 -531.1502 -225.9731 -174.0476 219.0669 37.9332 -2.5094 -3.3067 0.5787 -880.3129 -998.2525 -129.0002 6.6897 -5.0657 26.0683 0 -596.8892855 4.886E-9 3.335E-5 -0.8853127,1.7217058,-0.8363931,-1.9129124,4.5648885,0.4437229 C01 [X(C10H19N1O2)] -0.0312199 0.21645 -0.3554177 @ 0.000025333 -0.000099401 0.000085953 -0.000022460 -0.000016797 0.000059097 0.000030957 -0.000008847 -0.000002082 -0.000003163 -0.000026782 0.000063860 -0.000015836 0.000019403 -0.000072804 -0.000035603 0.000024629 -0.000027225 0.000006134 -0.000026667 0.000058921 0.000032908 0.000006101 -0.000003767 -0.000027105 -0.000007761 0.000021824 0.000012361 0.000025921 -0.000011202 -0.000016943 -0.000028301 0.000015550 -0.000087126 0.000077999 0.000010295 0.000048570 0.000103594 -0.000168159 0.000015050 0.000000709 -0.000013158 0.000003971 -0.000014916 0.000007899 0.000013074 -0.000012330 0.000020519 0.000009847 0.000008600 0.000006415 0.000001352 -0.000005316 -0.000005345 0.000006834 -0.000002247 -0.000022497 -0.000014991 -0.000002201 -0.000009444 0.000009795 -0.000010241 0.000008427 -0.000010232 0.000005941 -0.000000498 0.000005987 -0.000004815 0.000001603 0.000002957 0.000003752 -0.000020496 -0.000003947 0.000004341 0.000000499 -0.000001436 -0.000007983 0.000010786 0.000004309 0.000012494 0.000004793 0.000004303 0.000013613 -0.000011050 0.000021359 -0.000007482 -0.000014972 -0.000020534 -0.000006831 0.000009871 -0.000008986 -0.000017853 -0.000003190 0.000013262 -0.000000326 -0.000000425 166.11249999999995 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000235968 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6794.inp" -scrdir="/scratch/" chk=000235968-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000192 0.000045 0.094328 0.030579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.6208945262 168 388 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324163 0.000000 3.698329 2.911302 0.000000 6.842625 7.285497 5.458132 0.000000 8.020016 8.461561 6.859336 1.551648 0.000000 7.620193 7.717530 5.465096 1.553508 2.417483 0.000000 9.284076 9.677317 7.753326 2.458417 1.554244 2.497999 0.000000 9.080954 9.268014 7.003244 2.473227 2.487785 1.559269 1.569716 0.000000 5.513644 5.881548 4.434847 1.543909 2.596623 2.610824 3.868011 3.878914 0.000000 4.423392 4.795820 3.060788 2.587160 3.980746 3.198840 5.030086 4.667997 1.545880 0.000000 3.122047 3.372029 2.494299 3.957107 5.163653 4.625624 6.383844 6.118683 2.568294 1.542559 0.000000 2.437350 2.492560 1.467821 5.161206 6.517246 5.580298 7.595874 7.108078 3.955730 2.574645 1.558911 0.000000 1.403866 1.251180 2.505473 6.441003 7.676313 6.988687 8.883068 8.517229 5.083588 3.900989 2.516682 1.539821 0.000000 6.815930 7.559764 5.698495 1.112428 2.174686 2.177971 2.790514 2.831594 2.171464 2.799295 4.222534 5.277108 6.583343 0.000000 8.141005 8.339823 6.898552 2.180092 1.109252 2.786993 2.201384 2.987331 2.739541 4.220817 5.205272 6.627494 7.691008 3.080627 0.000000 8.059517 8.745313 7.399169 2.227241 1.105699 3.411367 2.228758 3.432380 2.994783 4.392487 5.444446 6.851511 7.898547 2.481080 1.784316 0.000000 7.365049 7.456672 4.950126 2.230536 3.404933 1.104580 3.410504 2.227930 3.038417 3.076769 4.534033 5.205368 6.699351 2.473808 3.855220 4.299814 0.000000 7.656079 7.442842 5.274751 2.178788 2.812060 1.109270 3.059011 2.206010 2.732229 3.355778 4.562926 5.541690 6.872687 3.076996 2.733376 3.872134 1.781219 0.000000 10.157220 10.433942 8.576692 3.395274 2.217896 3.307696 1.104967 2.234708 4.662857 5.925396 7.201267 8.468122 9.712207 3.859462 2.423516 2.779672 4.277360 3.597878 0.000000 9.628314 10.246976 8.321325 2.972236 2.195876 3.208804 1.106154 2.210830 4.434677 5.502573 6.895674 8.062539 9.358208 2.889035 3.072955 2.427132 3.925467 3.977863 1.776148 0.000000 9.420540 9.743234 7.337627 3.058854 3.267047 2.206595 2.212648 1.105664 4.518855 5.085457 6.606314 7.451618 8.917999 3.029629 3.962881 4.042975 2.409330 3.057001 2.933916 2.338978 0.000000 9.820125 9.785508 7.469762 3.371245 3.233468 2.214627 2.230714 1.105014 4.621093 5.402572 6.781993 7.739819 9.139548 3.886086 3.424583 4.234014 2.815419 2.390820 2.399415 2.982876 1.774509 0.000000 5.335467 6.007875 5.034117 2.177563 2.806392 3.547784 4.259251 4.613631 1.110774 2.180802 2.775568 4.257795 5.156070 2.531410 2.973946 2.780282 4.031689 3.741606 5.014305 4.679699 5.225462 5.422144 0.000000 5.850698 5.826570 4.516639 2.173728 2.837676 2.833976 4.104713 4.088942 1.111272 2.182174 2.815910 4.229458 5.237829 3.086871 2.530922 3.381563 3.405215 2.506808 4.693603 4.878214 4.915169 4.603021 1.778471 0.000000 4.968383 4.952789 2.649928 2.858685 4.315069 2.887223 5.117705 4.426589 2.193403 1.105406 2.163396 2.735785 4.200542 3.170775 4.505008 4.945519 2.513183 2.916323 5.983865 5.676066 4.808189 5.019155 3.103090 2.532697 0.000000 4.426000 5.239607 3.501151 2.804610 4.247785 3.526916 5.179077 4.844434 2.179997 1.110625 2.176708 2.843125 4.173138 2.557078 4.736571 4.514991 3.241313 3.983472 6.181078 5.436134 5.043613 5.714454 2.546805 3.097063 1.778973 0.000000 2.753260 3.602169 3.433755 4.270336 5.317971 5.233171 6.658923 6.628015 2.852249 2.185881 1.107138 2.184603 2.646186 4.413606 5.402393 5.372743 5.250322 5.272904 7.476882 7.071064 7.108002 7.379704 2.607748 3.228309 3.084124 2.498797 0.000000 3.644805 3.271014 2.709657 4.237602 5.267778 4.784269 6.527906 6.277873 2.771009 2.184637 1.109847 2.182340 2.802313 4.752720 5.073454 5.626914 4.834175 4.466277 7.217014 7.183106 6.913145 6.801687 3.040047 2.560717 2.557569 3.096604 1.783765 0.000000 2.513789 3.268927 2.104915 5.236373 6.664665 5.703327 7.658258 7.159861 4.222754 2.748857 2.170297 1.105582 2.148466 5.118176 6.950880 6.932459 5.210782 5.870033 8.614597 7.985673 7.350607 7.888086 4.470643 4.743408 2.969873 2.564127 2.541403 3.080757 0.000000 3.979055 3.195906 1.025392 6.257512 7.713017 6.171141 8.518022 7.669029 5.341341 3.894441 3.404107 2.104097 2.878259 6.394483 7.816437 8.260232 5.520017 6.042885 9.373951 9.035151 7.895309 8.126202 5.942888 5.493198 3.419091 4.139040 4.250577 3.711304 2.374507 0.000000 4.071444 2.707496 1.027065 5.794695 7.081022 5.741544 8.015780 7.283861 4.684468 3.526345 2.798999 2.088540 2.715219 6.205749 6.958497 7.665558 5.348105 5.354574 8.744259 8.690398 7.738765 7.639602 5.296267 4.519542 3.093877 4.193221 3.750981 2.588789 2.981850 1.691319 0.000000 0.996266 2.404855 4.444399 7.726450 8.839100 8.529228 10.152829 9.995225 6.344719 5.337704 3.953675 3.306491 1.974724 7.737205 8.898485 8.840141 8.310467 8.510786 10.993589 10.514537 10.371486 10.715571 6.100523 6.599452 5.882619 5.395166 3.523452 4.304452 3.476382 4.670258 4.672558 0.000000 C10H19NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,8,10,5,6,9,11,4,12,13,3,1,2/E:(1,2)(4,5)/CRV:10.3,13.1/rA:32OO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s10;s3s11;s1s2s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2408033 0.2332148 0.2207816 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= 6786 NPrTT= 33741 LenC2= 6044 LenP2D= 20024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 163 164 164 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.513604666388 -596.641954290647 -0.128349624259 -596.759094355623 -0.117140064976 -595.611227971286 1.147866384337 -596.753547596470 -1.142319625184 -596.887482830529 -0.133935234059 -596.888679028309 -0.001196197780 -596.889143097373 -0.000464069064 -596.889168101818 -0.000025004445 -596.889269380151 -0.000101278332 -596.889268528516 0.000000851635 -596.889269619774 -0.000001091258 -596.889269647662 -0.000000027889 -596.889269658191 -0.000000010529 -596.889269659242 -0.000000001051 -596.889269659262 -0.000000000020 -596.889269659268 -0.000000000005 -596.889269659 17 5.938511095366e+02 -2.979097534451e+03 9.947362607293e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192968. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.14D+02 2.63D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 1.88D+01 1.22D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 3.58D-02 2.90D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 1.03D-05 2.72D-04. 42 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 5.21D-10 2.93D-06. 4 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 3.20D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.111 -3.043 112.097 2.600 2.318 98.945 188.038 -1.233 185.400 10.882 16.205 186.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270.800S 2017-12-16T18:58:16.000+01:00 -18.81329 -18.77009 -13.98057 -10.03414 -9.94947 -9.89815 -9.88817 -9.88298 -9.88182 -9.88123 -9.88091 -9.87939 -9.87805 -1.01769 -0.93843 -0.81615 -0.74930 -0.71012 -0.67050 -0.63024 -0.62539 -0.58130 -0.53744 -0.52076 -0.49379 -0.48715 -0.46363 -0.44193 -0.42246 -0.41893 -0.40830 -0.39962 -0.39276 -0.38197 -0.35670 -0.35362 -0.34524 -0.33757 -0.32614 -0.31338 -0.29748 -0.28591 -0.28374 -0.28093 -0.27625 -0.26696 -0.26370 -0.26192 -0.25823 -0.23574 -0.18932 -0.05352 0.03317 0.06293 0.08676 0.08901 0.10536 0.11047 0.11416 0.11860 0.12146 0.12855 0.13516 0.14329 0.14941 0.15919 0.16205 0.16693 0.17067 0.17789 0.18177 0.19288 0.19764 0.20651 0.21582 0.22093 0.22447 0.24434 0.24594 0.25793 0.26313 0.27391 0.27449 0.27665 0.28666 0.29307 0.30415 0.31669 0.32582 0.33275 0.34484 0.34685 0.36373 0.37334 0.37517 0.38758 0.39374 0.40588 0.43354 0.43484 0.44875 0.45352 0.46205 0.47139 0.47584 0.48223 0.49746 0.50779 0.51489 0.53443 0.54346 0.56946 0.59154 0.61014 0.62466 0.65355 0.66910 0.68864 0.72347 0.73869 0.78475 0.80687 0.81646 0.87061 0.87124 0.90828 0.94324 0.94705 0.96053 0.97341 0.98102 0.99717 1.01039 1.01284 1.03101 1.03906 1.05783 1.06369 1.09849 1.11257 1.13808 1.15532 1.16455 1.17601 1.19719 1.21045 1.25587 1.30033 1.32509 1.38958 1.42831 1.48488 1.56429 1.60548 1.69335 22.40856 22.50075 22.56469 22.60119 22.62199 22.63176 22.67126 22.69262 22.70129 22.70667 31.47462 41.45313 41.52607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.415940 -0.233181 -0.570867 0.013061 -0.488695 -0.489996 -0.432228 -0.427380 -0.445960 -0.358925 -0.427710 -0.173818 0.132940 0.204990 0.192612 0.222510 0.227777 0.193746 0.202774 0.215382 0.212453 0.204997 0.196810 0.194386 0.252221 0.183690 0.223350 0.209669 0.246444 0.279660 0.278360 0.376867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.039073 -0.233181 -0.012847 0.218051 -0.073573 -0.068473 -0.014072 -0.009929 -0.054764 0.076986 0.005309 0.072626 0.132940 0.00000 3.54739150e-02 -2.26600679e-01 -3.48603019e-01 1.48111297e+02 -3.04253252e+00 1.12096705e+02 2.59984871e+00 2.31794920e+00 9.89449126e+01 -10.0422 -5.8147 0.0001 0.0008 0.0009 4.7734 22.0353 30.9444 35.2621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3208 30.7617 33.9122 44.1570 63.4247 102.0706 121.9161 136.4936 180.4801 210.3974 223.6842 265.9795 304.7026 355.5353 396.5909 431.2027 502.1400 560.5118 598.0365 608.5560 618.5010 685.8412 709.7085 744.7741 757.1658 807.1118 815.0779 851.3229 865.2018 890.8719 929.4599 950.0685 952.0698 968.6510 1013.5149 1026.8847 1036.1163 1052.2523 1065.3529 1071.4289 1109.7926 1114.5474 1142.5376 1175.7843 1183.9608 1207.7064 1216.4252 1225.6693 1239.1142 1249.9192 1267.9827 1276.7794 1288.0975 1293.2532 1298.4781 1300.0067 1300.8185 1311.6635 1332.3542 1346.1803 1354.1101 1362.4764 1458.3159 1459.5011 1463.1400 1471.5861 1472.7678 1482.4153 1491.3786 1651.2438 1655.2490 2941.1859 2945.9027 2962.0086 2971.2279 2973.9599 2978.1475 2990.8516 2997.8042 3007.8449 3025.2985 3034.9944 3039.1098 3048.5552 3053.8252 3060.2844 3074.5175 3444.7874 3499.9929 3567.3299 1.6049 3.8072 4.8456 5.0720 3.3952 3.1857 2.0647 3.1816 2.6270 1.2045 2.8094 3.5449 3.0490 3.1175 2.6983 2.2943 2.8442 2.4575 1.8744 1.9100 2.6982 1.7120 3.5991 1.1798 1.2163 1.5445 1.5690 4.1472 2.7999 2.4085 2.2821 1.8033 1.8180 1.3967 1.4543 2.9009 2.6416 2.8600 2.5055 1.2954 1.8063 2.4839 2.5741 1.4827 1.4011 1.5347 1.2914 1.3179 1.3999 1.3363 1.2698 1.3888 1.2913 1.2413 1.4288 1.2510 1.2517 1.3501 1.4274 1.5502 1.6559 1.3872 1.0869 1.0726 1.0794 1.0839 1.0841 1.0947 1.0992 1.2366 4.4639 1.0735 1.0679 1.0657 1.0628 1.0616 1.0643 1.0613 1.0963 1.0661 1.0902 1.0979 1.0914 1.1002 1.1018 1.1005 1.1046 1.0453 1.0641 1.0965 0.0001 0.0021 0.0033 0.0058 0.0080 0.0196 0.0181 0.0349 0.0504 0.0314 0.0828 0.1478 0.1668 0.2322 0.2501 0.2513 0.4225 0.4549 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