Gaussian 09 GINC-KIMIK2028 CBGUSER 000237722 EM64L-G09RevD.01 9-Jan-2018 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 274.1641999999998 0 1 AuxInfo=1/0/N:21,20,15,13,16,18,7,8,11,12,17,10,9,14,19,6,2,3,5,4,1/E:(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,19.1/rA:44OOOOO1NCCC3C3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s2s7;s3s8;s9;s1s10;s13;s14s15;s1;s17;s4s5s18;s4;s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s16;s17;s17;s18;s18;s2;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21639.inp" -scrdir="/scratch/" chk=000237722.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237722 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 21 14 17 11 38 12 39 19 20 19 7 8 9 11 22 23 12 24 25 10 13 14 26 27 28 29 30 15 31 16 16 32 33 18 34 35 19 36 37 21 40 41 42 43 44 1.3786 1.4596 1.4326 0.9808 1.4435 0.9759 1.3736 1.4649 1.2084 1.4914 1.4851 1.4146 1.538 1.1116 1.1203 1.5371 1.1141 1.1189 1.4096 1.4213 1.4028 1.0846 1.1053 1.1065 1.1045 1.1043 1.3903 1.0843 1.3996 1.3997 1.092 1.0812 1.5265 1.1033 1.1057 1.5002 1.1133 1.1173 1.5136 1.1056 1.1045 1.0976 1.1008 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 11 12 19 7 7 8 6 6 6 11 11 22 6 6 6 12 12 24 6 6 10 9 9 14 2 2 2 7 7 27 3 3 3 8 8 29 9 9 15 1 1 10 13 13 16 14 14 15 1 1 1 18 18 34 17 17 17 19 19 36 4 4 5 4 4 4 21 21 40 20 20 20 42 42 43 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 38 39 20 8 9 9 11 22 23 22 23 23 12 24 25 24 25 25 10 13 13 14 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 31 10 16 16 16 32 32 15 33 33 18 34 35 34 35 35 19 36 37 36 37 37 5 18 18 21 40 41 40 41 41 42 43 44 43 44 44 118.0611 109.6816 110.2935 118.1071 113.4611 119.1059 118.8773 109.6649 111.9091 109.81 110.4205 109.4944 105.4499 113.9887 109.0725 108.0659 110.186 108.5881 106.6615 120.3701 120.449 119.0248 118.8252 122.5053 118.6574 110.9549 109.0116 102.852 112.3186 111.2796 110.0025 104.4023 109.3794 108.6435 112.7146 111.657 109.8298 120.1429 120.6667 119.1874 112.2046 124.9314 122.8621 121.8323 119.2795 118.8881 117.3058 122.4979 120.1963 102.2481 109.1296 109.0346 112.79 112.5614 110.6664 111.3986 110.9918 109.7345 110.631 110.1615 103.6577 122.5942 108.39 129.0127 109.8917 100.6059 108.4713 113.3701 112.7315 111.0049 111.6539 111.2279 111.4521 107.2128 107.7097 107.3588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 38 38 38 39 39 39 20 20 19 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 13 13 6 6 10 10 9 9 26 26 9 9 31 31 1 1 10 10 13 13 32 32 1 1 1 34 34 34 35 35 35 17 17 36 36 37 37 4 4 4 40 40 40 41 41 41 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 17 17 17 11 11 11 12 12 12 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 10 16 18 34 35 7 27 28 8 29 30 5 18 21 40 41 11 22 23 11 22 23 12 24 25 12 24 25 10 13 10 13 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 14 26 14 26 15 31 15 31 1 16 1 16 16 32 16 32 15 33 15 33 14 33 14 33 19 36 37 19 36 37 19 36 37 4 5 4 5 4 5 42 43 44 42 43 44 42 43 44 179.0715 -1.4108 -178.4812 -58.8218 62.1642 -63.5246 60.6741 177.3987 -176.8517 -55.9916 63.8889 -1.4211 179.1638 -77.0045 163.1989 46.6454 -116.7944 120.3117 3.5637 95.6226 -27.2713 -144.0193 -74.2268 162.1669 46.5799 73.4366 -50.1698 -165.7567 162.9998 -21.5846 17.1657 -167.4188 75.8476 -46.4481 -170.2759 -160.3822 77.3221 -46.5056 -44.7022 -166.9979 69.1744 85.9134 -32.6997 -156.8872 -151.0848 90.3021 -33.8854 -34.6015 -153.2146 82.5979 174.508 -4.2102 -0.9723 -179.6906 -174.7093 4.6513 0.7673 -179.872 -179.6748 0.796 -0.9067 179.5641 -0.3476 179.7593 -179.7177 0.3892 -179.8346 0.089 -0.3663 179.5573 0.1357 -179.7898 -179.9708 0.1038 -164.2198 72.0215 -41.9532 78.7187 -45.04 -159.0146 -47.3744 -171.1331 74.8922 -175.8963 4.7379 -51.9332 128.701 62.0836 -117.2822 -50.7766 68.9447 -171.2846 60.913 -179.3657 -59.595 -171.901 -52.1797 67.591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11525 LenP2D= 35786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00207 0.00279 0.00314 0.00574 0.00597 0.00756 0.00802 0.00872 0.00899 0.01101 0.01199 0.01812 0.01954 0.01961 0.01991 0.02051 0.02061 0.02091 0.02126 0.02146 0.02245 0.02437 0.02691 0.03776 0.04497 0.04580 0.04647 0.04981 0.05086 0.05233 0.05360 0.05426 0.05530 0.05549 0.05646 0.05673 0.05743 0.05830 0.05857 0.06143 0.09289 0.09397 0.09577 0.10774 0.10819 0.11603 0.11736 0.12724 0.13029 0.13185 0.13379 0.13459 0.13789 0.14040 0.15633 0.15987 0.15998 0.16002 0.16021 0.16030 0.16067 0.16105 0.16278 0.20968 0.21564 0.21899 0.22000 0.22109 0.22291 0.22439 0.22857 0.23461 0.23615 0.24356 0.24588 0.24749 0.25051 0.25194 0.26630 0.27430 0.28920 0.29673 0.30871 0.30944 0.31588 0.31745 0.31834 0.32222 0.32465 0.32538 0.32690 0.32864 0.33021 0.33062 0.33088 0.33198 0.33207 0.33255 0.33290 0.33409 0.33648 0.33668 0.33985 0.34103 0.34593 0.35272 0.35447 0.35909 0.36423 0.37499 0.39620 0.39804 0.40653 0.41099 0.43164 0.44440 0.44924 0.46075 0.47089 0.49252 0.51142 0.51427 0.51994 0.52612 0.93639 RFO step: Lambda=-7.36446575D-08. 1 2 3 0.00142585 0.00000144 0.00000000 0.00000105 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.66565 2.77752 2.77763 1.87533 2.78572 1.86893 2.63553 2.83106 2.37015 2.79934 2.78601 2.66580 2.91925 2.09443 2.08160 2.90761 2.09070 2.08694 2.69414 2.71003 2.66820 2.06428 2.09654 2.08504 2.09430 2.10097 2.65606 2.06372 2.67442 2.67190 2.07149 2.06449 2.89150 2.09243 2.09293 2.86851 2.08942 2.08834 2.89314 2.08159 2.08671 2.08561 2.08395 2.08978 2.04940 1.86886 1.91790 2.03540 2.04052 2.11082 2.10380 1.96246 1.93534 1.87402 1.92422 1.90474 1.85922 1.99877 1.92146 1.89058 1.90320 1.88054 1.86415 2.11729 2.11431 2.05155 2.11000 2.13537 2.03781 1.94234 1.92494 1.83620 1.94130 1.91738 1.89840 1.85555 1.94194 1.92972 1.92454 1.90693 1.90463 2.10147 2.10874 2.07297 1.99522 2.16603 2.12191 2.13282 2.07350 2.07685 2.04859 2.13326 2.10134 1.83972 1.92886 1.92792 1.93804 1.93832 1.89125 1.95110 1.92303 1.92647 1.90337 1.90631 1.85070 2.15771 1.92632 2.19914 1.93295 1.80562 1.89350 1.95741 1.94361 1.92524 1.93609 1.93398 1.91418 1.90290 1.88823 1.88722 -3.12162 0.01213 3.13274 -1.05516 1.03761 -1.05645 1.10677 -3.13211 -2.95620 -0.86039 1.25908 -0.02331 3.12307 -1.48896 2.69379 0.64918 -1.89265 2.22727 0.20266 1.49986 -0.66341 -2.68802 -1.54992 2.58158 0.54908 1.34183 -0.80986 -2.84236 3.00024 -0.15077 0.11862 -3.03239 1.00215 -1.15176 3.02857 -3.11161 1.01767 -1.08520 -1.07528 3.05400 0.95114 1.23968 -0.86738 -2.96065 -2.88204 1.29409 -0.79918 -0.86489 -2.97194 1.21797 3.12607 -0.02084 -0.00644 3.12984 -3.13148 0.00645 0.00104 3.13897 3.14107 0.00710 0.00451 -3.12947 0.00397 3.14092 -3.13403 0.00291 -3.13525 0.00551 -0.00204 3.13872 -0.00348 3.13893 -3.14042 0.00199 -3.14000 1.02375 -1.01441 1.05396 -1.06548 -3.10363 -1.05174 3.11200 1.07385 3.09389 -0.04277 -1.05853 2.08799 0.95674 -2.17992 -0.97176 1.14445 -3.05654 1.03564 -3.13133 -1.04913 -3.08044 -0.96423 1.11797 0.00000 -0.00001 -0.00006 0.00001 -0.00004 0.00002 0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00042 -0.00048 -0.00046 -0.00044 -0.00050 -0.00048 -0.00031 -0.00037 -0.00035 -0.00072 -0.00059 -0.00048 -0.00062 -0.00048 -0.00037 -0.00047 -0.00034 -0.00023 -0.00009 -0.00006 -0.00005 -0.00002 -0.00004 0.00002 -0.00009 -0.00002 -0.00006 0.00021 -0.00009 0.00018 0.00007 0.00014 0.00000 0.00007 0.00007 0.00021 -0.00023 -0.00009 0.00009 -0.00005 0.00002 -0.00012 -0.00042 -0.00015 -0.00028 -0.00044 -0.00016 -0.00029 -0.00039 -0.00011 -0.00024 -0.00108 -0.00103 -0.00132 -0.00127 -0.00126 -0.00121 -0.00017 -0.00006 -0.00012 -0.00010 0.00000 -0.00005 -0.00023 -0.00013 -0.00019 -0.00001 -0.00002 -0.00014 0.00001 -0.00014 0.00004 0.00005 0.00005 0.00002 -0.00019 -0.00002 0.00000 -0.00008 0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00008 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00009 0.00006 -0.00003 -0.00020 0.00013 0.00006 0.00012 0.00009 -0.00010 -0.00026 0.00011 0.00005 -0.00003 0.00001 -0.00014 0.00017 -0.00008 0.00008 0.00006 -0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00009 -0.00001 0.00001 0.00008 -0.00022 0.00005 0.00008 -0.00005 0.00020 -0.00023 0.00005 -0.00006 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00004 -0.00002 -0.00016 0.00012 -0.00003 0.00004 0.00005 -0.00004 0.00007 -0.00003 0.00003 0.00008 0.00008 -0.00006 -0.00003 -0.00009 0.00005 0.00003 -0.00009 0.00001 0.00001 -0.00002 -0.00072 -0.00111 0.00078 0.00081 0.00075 0.00079 0.00095 0.00101 -0.00205 -0.00230 -0.00226 -0.00034 -0.00035 0.00006 0.00007 0.00010 0.00041 0.00060 0.00056 0.00044 0.00062 0.00058 0.00028 0.00008 0.00007 0.00027 0.00007 0.00006 -0.00054 -0.00057 -0.00048 -0.00051 -0.00038 -0.00049 -0.00046 -0.00038 -0.00049 -0.00045 -0.00040 -0.00051 -0.00048 -0.00090 -0.00077 -0.00059 -0.00079 -0.00065 -0.00048 -0.00065 -0.00052 -0.00034 0.00005 0.00008 0.00007 0.00011 -0.00011 -0.00011 -0.00013 -0.00013 -0.00028 0.00011 -0.00031 0.00007 0.00002 0.00010 0.00002 0.00010 0.00020 0.00027 -0.00021 -0.00015 0.00015 0.00009 0.00007 0.00001 -0.00092 -0.00076 -0.00080 -0.00096 -0.00080 -0.00084 -0.00094 -0.00078 -0.00082 -0.00121 -0.00122 -0.00145 -0.00145 -0.00138 -0.00138 -0.00033 -0.00026 -0.00032 -0.00024 -0.00018 -0.00024 -0.00043 -0.00037 -0.00042 2.66564 2.77750 2.77749 1.87534 2.78558 1.86897 2.63557 2.83111 2.37017 2.79915 2.78598 2.66581 2.91918 2.09446 2.08165 2.90765 2.09069 2.08694 2.69413 2.71003 2.66818 2.06430 2.09659 2.08502 2.09433 2.10099 2.65605 2.06372 2.67445 2.67187 2.07148 2.06450 2.89157 2.09241 2.09293 2.86848 2.08942 2.08832 2.89310 2.08160 2.08672 2.08562 2.08394 2.08980 2.04938 1.86877 1.91796 2.03537 2.04032 2.11095 2.10386 1.96258 1.93543 1.87391 1.92396 1.90485 1.85927 1.99873 1.92147 1.89044 1.90336 1.88047 1.86423 2.11735 2.11429 2.05151 2.11004 2.13535 2.03779 1.94242 1.92493 1.83621 1.94138 1.91715 1.89845 1.85562 1.94189 1.92993 1.92431 1.90698 1.90458 2.10150 2.10870 2.07298 1.99524 2.16603 2.12188 2.13281 2.07350 2.07686 2.04860 2.13323 2.10136 1.83973 1.92888 1.92788 1.93805 1.93836 1.89121 1.95108 1.92287 1.92659 1.90334 1.90635 1.85076 2.15767 1.92640 2.19911 1.93298 1.80569 1.89358 1.95735 1.94359 1.92515 1.93615 1.93401 1.91409 1.90290 1.88824 1.88720 -3.12234 0.01102 3.13351 -1.05435 1.03836 -1.05566 1.10772 -3.13110 -2.95825 -0.86269 1.25681 -0.02365 3.12272 -1.48889 2.69387 0.64928 -1.89224 2.22787 0.20321 1.50029 -0.66278 -2.68744 -1.54963 2.58167 0.54915 1.34210 -0.80978 -2.84230 2.99970 -0.15134 0.11814 -3.03289 1.00177 -1.15225 3.02811 -3.11199 1.01718 -1.08565 -1.07568 3.05349 0.95066 1.23877 -0.86815 -2.96124 -2.88283 1.29344 -0.79966 -0.86554 -2.97246 1.21763 3.12612 -0.02075 -0.00637 3.12995 -3.13159 0.00634 0.00091 3.13884 3.14080 0.00720 0.00420 -3.12940 0.00400 3.14102 -3.13401 0.00301 -3.13505 0.00578 -0.00226 3.13857 -0.00333 3.13902 -3.14034 0.00200 -3.14092 1.02299 -1.01520 1.05300 -1.06628 -3.10447 -1.05269 3.11122 1.07302 3.09268 -0.04399 -1.05997 2.08654 0.95536 -2.18131 -0.97209 1.14419 -3.05685 1.03539 -3.13151 -1.04937 -3.08087 -0.96459 1.11755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.007004 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.046025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 21 14 17 11 38 12 39 19 20 19 7 8 9 11 22 23 12 24 25 10 13 14 26 27 28 29 30 15 31 16 16 32 33 18 34 35 19 36 37 21 40 41 42 43 44 1.4106 1.4698 1.4699 0.9924 1.4741 0.989 1.3947 1.4981 1.2542 1.4813 1.4743 1.4107 1.5448 1.1083 1.1015 1.5386 1.1064 1.1044 1.4257 1.4341 1.412 1.0924 1.1094 1.1034 1.1083 1.1118 1.4055 1.0921 1.4152 1.4139 1.0962 1.0925 1.5301 1.1073 1.1075 1.5179 1.1057 1.1051 1.531 1.1015 1.1042 1.1037 1.1028 1.1059 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 11 12 19 7 7 8 6 6 6 11 11 22 6 6 6 12 12 24 6 6 10 9 9 14 2 2 2 7 7 27 3 3 3 8 8 29 9 9 15 1 1 10 13 13 16 14 14 15 1 1 1 18 18 34 17 17 17 19 19 36 4 4 5 4 4 4 21 21 40 20 20 20 42 42 43 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 38 39 20 8 9 9 11 22 23 22 23 23 12 24 25 24 25 25 10 13 13 14 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 31 10 16 16 16 32 32 15 33 33 18 34 35 34 35 35 19 36 37 36 37 37 5 18 18 21 40 41 40 41 41 42 43 44 43 44 44 117.4218 107.0779 109.8877 116.6196 116.9132 120.9413 120.5388 112.4405 110.887 107.3733 110.2497 109.1337 106.5257 114.521 110.0918 108.3221 109.0453 107.7471 106.808 121.3118 121.1408 117.5453 120.894 122.3476 116.7577 111.2876 110.2907 105.2064 111.2285 109.8576 108.7704 106.3149 111.2647 110.565 110.2678 109.2592 109.1275 120.4056 120.8218 118.7723 114.3179 124.1042 121.5764 122.2018 118.803 118.9947 117.3755 122.2266 120.3979 105.4082 110.5154 110.4617 111.0415 111.0573 108.3604 111.7898 110.1815 110.3787 109.0549 109.2237 106.0374 123.6277 110.3702 126.0014 110.7497 103.4541 108.4895 112.1513 111.3608 110.3084 110.9299 110.8091 109.6742 109.0279 108.1876 108.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 38 38 38 39 39 39 20 20 19 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 13 13 6 6 10 10 9 9 26 26 9 9 31 31 1 1 10 10 13 13 32 32 1 1 1 34 34 34 35 35 35 17 17 36 36 37 37 4 4 4 40 40 40 41 41 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 14 14 17 17 17 11 11 11 12 12 12 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 10 16 18 34 35 7 27 28 8 29 30 5 18 21 40 41 11 22 23 11 22 23 12 24 25 12 24 25 10 13 10 13 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 14 26 14 26 15 31 15 31 1 16 1 16 16 32 16 32 15 33 15 33 14 33 14 33 19 36 37 19 36 37 19 36 37 4 5 4 5 4 5 42 43 44 42 43 44 42 43 -178.8558 0.6952 179.4926 -60.456 59.4509 -60.5298 63.4134 -179.4567 -169.3778 -49.2966 72.1398 -1.3357 178.9387 -85.3109 154.3431 37.1953 -108.4409 127.6132 11.6115 85.9355 -38.0104 -154.0121 -88.8038 147.9138 31.4601 76.881 -46.4013 -162.8551 171.9011 -8.6384 6.7966 -173.7429 57.4189 -65.9908 173.5241 -178.2824 58.308 -62.1771 -61.609 174.9813 54.4962 71.0283 -49.6971 -169.6328 -165.1287 74.1459 -45.7898 -49.5544 -170.2798 69.7845 179.1104 -1.1939 -0.3688 179.3269 -179.4206 0.3698 0.0596 179.85 179.9703 0.4067 0.2582 -179.3054 0.2277 179.9615 -179.5669 0.1669 -179.6367 0.3159 -0.1169 179.8357 -0.1993 179.8472 -179.9326 0.1139 -179.9086 58.6563 -58.1212 60.3874 -61.0477 -177.8251 -60.2605 178.3044 61.527 177.2671 -2.4506 -60.6492 119.6332 54.8172 -124.9005 -55.678 65.572 -175.1267 59.3378 -179.4123 -60.1109 -176.4962 -55.2463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,15,13,16,18,7,8,11,12,17,10,9,14,19,6,2,3,5,4,1/E:(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,19.1/rA:44OOOOO1NCCC3C3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s2s7;s3s8;s9;s1s10;s13;s14s15;s1;s17;s4s5s18;s4;s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s16;s17;s17;s18;s18;s2;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.529054 0.000000 6.592087 4.603110 0.000000 4.646628 12.037709 10.657049 0.000000 4.229026 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0.000000 2.127222 8.876535 7.934455 4.065725 2.836207 6.429051 7.586031 6.863354 5.129615 4.063345 8.350919 6.869054 5.154570 2.758048 4.189518 2.838312 1.107531 2.187615 2.795941 5.153808 5.952346 7.440312 8.348479 6.506901 7.948141 4.449788 7.883353 9.308687 5.925685 7.318776 6.169565 4.723774 2.359756 1.795893 0.000000 2.618123 9.273490 8.695124 2.655641 3.164607 7.206779 8.619731 7.153550 6.193007 4.818089 9.237781 7.317631 6.742529 3.966272 6.143363 4.789904 2.175107 1.105672 2.150013 4.068452 4.507772 8.861461 9.253472 6.372800 8.116194 4.602568 8.892467 10.318223 6.628798 7.368951 7.825788 6.912959 4.650432 2.537459 3.102161 0.000000 2.616416 9.655523 8.189280 2.613437 3.192090 7.190258 8.566213 7.100102 6.177025 4.802552 9.439089 6.907817 6.730421 3.960839 6.136847 4.788795 2.177186 1.105100 2.151757 4.049321 5.024342 8.660145 9.120071 6.498460 8.139350 4.579767 9.182918 10.469701 6.049311 6.966325 7.813733 6.909125 4.657104 3.102959 2.543601 1.766035 0.000000 6.401648 0.992380 4.846636 10.955152 10.421995 2.572529 2.649630 2.962746 3.421629 4.285890 2.000508 4.463942 4.063944 5.424095 5.248089 5.862665 7.680545 8.641766 10.015431 12.350381 12.662338 3.661442 3.036041 3.094955 2.661932 4.429105 2.388425 2.873818 5.026606 5.030752 4.000338 5.943743 6.875960 7.668246 8.173257 8.369997 8.825437 0.000000 6.809700 5.898670 0.988997 10.890999 10.763569 3.847239 4.012734 3.282573 4.623090 5.022431 5.477397 2.035461 5.541228 6.164496 6.579563 6.885504 8.101910 8.781755 10.173188 12.309893 13.252021 4.084176 3.419509 4.146878 3.495338 4.781731 6.201357 5.855420 2.360937 2.489888 5.703176 7.386316 7.852329 8.799639 8.083246 8.970750 8.277938 5.819922 0.000000 6.794690 13.867490 12.587782 2.055645 3.765516 11.570947 12.942395 11.485596 10.487432 9.132684 13.704422 11.299960 10.852390 8.105888 9.986123 8.578056 5.739852 4.421403 3.281993 1.101531 2.197505 13.006567 13.542747 10.789025 12.492235 8.945480 13.325096 14.751448 10.450819 11.243449 11.919924 10.514842 8.025886 6.060229 5.891667 4.658060 4.440560 12.989330 12.609961 0.000000 6.298088 13.420838 12.364542 2.124381 2.459900 11.115922 12.397946 11.258909 9.902359 8.649655 13.108179 11.149084 10.039206 7.448178 9.010947 7.639404 5.000777 4.043744 2.586090 1.104239 2.189703 12.347283 13.099347 10.653786 12.309752 8.680098 12.620309 14.120585 10.232545 11.271417 11.062087 9.388624 6.919544 5.169545 4.945853 4.562160 4.314406 12.594629 12.407305 1.810260 0.000000 6.871635 13.432140 13.038004 2.725565 4.023848 11.555292 12.943662 11.513906 10.482151 9.154004 13.446184 11.654011 10.833533 8.139283 9.975370 8.592661 5.858015 4.637627 3.623008 2.183842 1.103658 13.147224 13.620587 10.676027 12.441109 8.984393 12.980289 14.527181 10.943668 11.606583 11.886004 10.493211 8.049435 5.782640 6.368610 4.385222 5.121995 12.504578 13.249225 2.551296 3.106997 0.000000 6.431805 13.029522 12.865113 2.801893 2.879749 11.152027 12.451499 11.338268 9.949330 8.724065 12.894585 11.551646 10.071372 7.536566 9.050730 7.707505 5.186161 4.324980 3.048152 2.181655 1.102779 12.545042 13.230417 10.591575 12.309425 8.770669 12.313709 13.942109 10.776824 11.675912 11.078040 9.414774 6.997143 4.900260 5.546190 4.337057 5.046999 12.153717 13.094970 3.110217 2.513370 1.796608 0.000000 7.846696 14.636251 14.133921 3.446559 4.158481 12.648017 13.981073 12.733121 11.474276 10.194182 14.510883 12.812660 11.658182 9.040016 10.650621 9.279704 6.621904 5.556864 4.205179 2.169530 1.105865 14.064804 14.708790 11.976877 13.713798 10.151837 13.976426 15.564422 12.009726 12.849851 12.684602 11.029046 8.571028 6.508764 6.880003 5.607411 6.029519 13.746774 14.285518 2.538197 2.553473 1.789667 1.788299 0.000000 0.6794262 0.0858760 0.0811441 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11454 LenP2D= 35530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.40D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1014.51514026168 -1014.55210119699 -0.036960935307 -1014.83091421247 -0.278813015482 -1014.79710550558 0.033808706892 -1014.92315101981 -0.126045514231 -1014.93480321923 -0.011652199421 -1014.93540585324 -0.000602634006 -1014.93555544003 -0.000149586795 -1014.93556174464 -0.000006304606 -1014.93581714415 -0.000255399510 -1014.93581732665 -0.000000182498 -1014.93581747818 -0.000000151534 -1014.93581764830 -0.000000170121 -1014.93581766556 -0.000000017258 -1014.93581766613 -0.000000000570 -1014.93581766619 -0.000000000061 -1014.93581766623 -0.000000000044 -1014.93581767 17 1.010960549356e+03 -5.643705970309e+03 1.982196507939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17917330e+00 1.07922655e+00 4.85754160e-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 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008755387 0.008565405 -0.003751961 0.016711519 0.008443193 -0.017407090 0.021272787 -0.003462307 0.001314316 0.007141695 0.015581791 -0.011130495 -0.020827606 -0.053032150 0.041078160 0.010788087 0.011940833 0.011199071 0.003540303 -0.004612263 0.001494587 -0.008661387 -0.002484336 -0.011971037 0.011951479 0.004056329 -0.008995430 0.003682845 -0.007535920 0.002440010 0.004386183 -0.007701121 0.011170782 -0.001920043 0.002827807 -0.003545596 0.006090941 -0.001169527 0.000519769 0.005597771 0.007327890 -0.001951852 -0.000939731 -0.009520877 0.004817694 -0.004034622 -0.002313399 0.000431736 0.005750022 0.008546571 -0.000515537 0.007820532 0.000433458 -0.003528208 0.020194464 0.041774252 -0.033040672 -0.001886428 0.010505252 0.002283357 -0.005910182 -0.009229885 -0.002999155 -0.002358011 0.001112854 -0.001623057 -0.008383244 -0.007151347 -0.004960686 0.005345606 -0.001789712 0.003108170 -0.007501543 0.000725880 0.006351082 -0.002583812 0.003519865 -0.000619014 -0.003814195 -0.002998192 0.005533885 -0.004189543 -0.001558846 0.003250163 -0.007407042 -0.001818991 -0.003485141 -0.006378607 0.002577864 -0.003622892 0.004062859 -0.003210470 0.000025818 0.000328358 -0.002711667 0.000901980 -0.007395671 -0.002534130 0.001174214 -0.004067783 -0.002699425 0.000789693 -0.004639018 -0.001437147 -0.000488044 -0.002169677 -0.002723384 0.005144174 -0.003757085 -0.007268209 0.001260797 -0.006429693 0.004375078 -0.003899636 0.002688888 0.005010446 0.010674069 -0.006650676 -0.002979033 0.002924225 -0.003208110 0.000117144 -0.000021009 0.001270944 0.003517709 -0.003869708 0.000691398 -0.001040173 0.002039801 -0.005447579 0.002022888 0.001498666 0.053032150 0.009888761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1014.95446383305 -1014.95485639847 -0.000392565417 -1014.95485848302 -0.000002084547 -1014.95491174117 -0.000053258153 -1014.95490266937 0.000009071804 -1014.95491299335 -0.000010323981 -1014.95491321275 -0.000000219402 -1014.95491330439 -0.000000091638 -1014.95491331142 -0.000000007029 -1014.95491331166 -0.000000000246 -1014.95491331170 -0.000000000038 -1014.95491331169 0.000000000006 -1014.95491331 12 1.010104551262e+03 -5.613587699002e+03 1.967655885313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808736 -18.786244 -18.766462 -18.765615 -18.749837 -14.018155 -10.035833 -9.960672 -9.957316 -9.956044 -9.950491 -9.945050 -9.936282 -9.935432 -9.923639 -9.921155 -9.901132 -9.898002 -9.890590 -9.890479 -9.889976 -1.010967 -0.961907 -0.934518 -0.931289 -0.917801 -0.860897 -0.763179 -0.730943 -0.701620 -0.696438 -0.682245 -0.661912 -0.637500 -0.613336 -0.579054 -0.574266 -0.562444 -0.535290 -0.510143 -0.499358 -0.484836 -0.468012 -0.457039 -0.447854 -0.446542 -0.438543 -0.430283 -0.423156 -0.420811 -0.413113 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0.81419 0.74135 0.53464 0.93372 0.88206 0.83780 0.13435 0.07897 0.26965 1.17439 0.81419 0.74488 0.62517 0.70813 0.91634 0.96387 0.02319 0.11005 0.19173 1.17420 0.81413 0.72515 0.65526 0.84616 0.91168 0.94391 0.09105 0.14588 0.22195 1.17467 0.81399 0.80649 0.25450 0.89491 0.80461 0.72597 0.04741 0.06251 0.15952 1.17445 0.81420 0.75118 0.60611 0.65859 0.97467 0.93905 0.05022 0.17824 0.11905 1.17423 0.81441 0.72800 0.67402 0.91245 0.92804 0.87813 0.19484 0.21738 0.14102 0.51266 0.27840 0.51127 0.21290 0.51450 0.27135 0.51107 0.22713 0.51469 0.23750 0.51602 0.27755 0.51562 0.26850 0.51409 0.25775 0.51421 0.28963 0.51875 0.25224 0.51687 0.26540 0.51610 0.22992 0.51292 0.26306 0.51297 0.26509 0.50383 0.23544 0.50410 0.23578 0.48729 0.16409 0.48981 0.16073 0.51591 0.25915 0.51041 0.25537 0.50852 0.26331 0.50847 0.24222 0.50690 0.27427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.285879 -0.445401 -0.460707 -0.260643 -0.252769 -0.181109 -0.425546 -0.443168 0.465064 -0.552671 -0.314943 -0.305882 -0.381486 0.378883 -0.234812 -0.400988 -0.271935 -0.529361 0.255423 -0.265749 -0.662537 0.208936 0.275830 0.214145 0.261806 0.247807 0.206425 0.215873 0.228164 0.196164 0.229007 0.217727 0.253979 0.224013 0.221933 0.260727 0.260129 0.348627 0.349460 0.224942 0.234217 0.228170 0.249308 0.218831 0.00000 -1.07806281e+00 1.11785726e+00 6.46527912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7402 2.8413 1.6433 4.2757 -123.1282 -116.8439 -126.6830 -3.0953 17.1422 -0.7175 -0.9098 5.3744 -4.4646 -3.0953 17.1422 -0.7175 -399.2097 -51.7529 21.6782 5.7657 74.8261 75.1068 -40.7718 9.2088 28.4095 -15.0195 -13641.6499 -1700.0172 -623.1295 296.5963 739.9654 915.3014 -5.9218 126.8132 0.7747 -2505.5134 -2597.5480 -375.9353 -51.7681 85.1527 412.3223 0 -1014.9549133 4.071E-9 2.044E-5 -0.6764085,3.9957647,-3.3193562,-2.3012772,12.7448403,-0.5334615 C01 [X(C15H23N1O5)] -1.0780628 1.1178573 0.6465279 @ 0.000002187 0.000015652 0.000025421 0.000012030 -0.000038725 0.000042412 -0.000059908 -0.000046811 -0.000005207 -0.000009638 0.000019971 -0.000010234 -0.000025396 -0.000046569 0.000017711 0.000056021 -0.000022851 -0.000005740 0.000004662 0.000030204 -0.000006480 -0.000036150 0.000010087 -0.000022436 -0.000039742 0.000015575 0.000004511 0.000006639 -0.000028265 0.000025768 -0.000018696 0.000042888 -0.000039825 0.000097055 0.000022877 0.000015294 -0.000009388 0.000003123 -0.000007027 -0.000013061 -0.000001747 -0.000044399 -0.000012553 -0.000000372 -0.000010298 0.000028793 -0.000008554 0.000019479 0.000004088 -0.000015546 -0.000015905 0.000008711 0.000019626 -0.000005364 0.000050942 0.000022352 -0.000029351 0.000005142 -0.000009202 -0.000000688 0.000016404 -0.000006793 -0.000017280 -0.000007113 -0.000023815 -0.000005940 -0.000001331 0.000028175 -0.000001350 0.000004449 -0.000023918 0.000002950 0.000011959 0.000000799 0.000020134 -0.000002174 0.000006663 0.000003424 0.000000881 -0.000016538 -0.000006128 0.000000614 0.000020435 0.000010173 -0.000011447 -0.000012406 -0.000001103 -0.000022682 0.000007937 0.000014024 -0.000000734 0.000002953 -0.000003502 0.000000214 0.000003748 0.000000844 -0.000002132 -0.000000004 -0.000001681 -0.000003515 -0.000004860 0.000008878 0.000008355 -0.000006583 -0.000006769 -0.000003183 -0.000005947 0.000002875 -0.000009399 -0.000001964 0.000003819 -0.000007360 0.000015838 0.000018364 0.000014418 0.000035570 0.000011683 -0.000012983 -0.000006584 0.000001253 -0.000015406 -0.000002239 -0.000004029 -0.000004750 0.000000607 -0.000000912 0.000000295 0.000006272 -0.000002426 -0.000005116 -0.000001062 0.000005057 274.1641999999998 AuxInfo=1/0/N:21,20,15,13,16,18,7,8,11,12,17,10,9,14,19,6,2,3,5,4,1/E:(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,19.1/rA:44OOOOO1NCCC3C3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s2s7;s3s8;s9;s1s10;s13;s14s15;s1;s17;s4s5s18;s4;s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s16;s17;s17;s18;s18;s2;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000237722 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,20,15,13,16,18,7,8,11,12,17,10,9,14,19,6,2,3,5,4,1/E:(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,19.1/rA:44OOOOO1NCCC3C3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s2s7;s3s8;s9;s1s10;s13;s14s15;s1;s17;s4s5s18;s4;s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s16;s17;s17;s18;s18;s2;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3255.inp" -scrdir="/scratch/" chk=000237722-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 000237722 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000045 0.093957 0.026076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.8723397023 256 596 256 80 80 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,15,13,16,18,7,8,11,12,17,10,9,14,19,6,2,3,5,4,1/E:(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,19.1/rA:44OOOOO1NCCC3C3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s2s7;s3s8;s9;s1s10;s13;s14s15;s1;s17;s4s5s18;s4;s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s16;s17;s17;s18;s18;s2;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.197722 0.000000 6.494962 4.933301 0.000000 4.778307 11.829514 10.785820 0.000000 4.291034 11.212205 10.607785 2.335720 0.000000 4.842323 2.953138 3.023929 9.578849 9.013675 0.000000 6.183602 2.489099 3.193584 10.950715 10.233758 1.481346 0.000000 5.056977 3.460374 2.411396 9.551029 9.345905 1.474291 2.518928 0.000000 3.703936 3.928082 3.986324 8.481317 7.725925 1.410682 2.516603 2.505414 0.000000 2.371450 4.987463 4.507376 7.129087 6.568953 2.472443 3.827418 2.904926 1.425678 0.000000 6.919124 1.469859 4.604238 11.668843 10.841014 2.515525 1.544802 3.528883 3.328257 4.641969 0.000000 5.251375 4.844491 1.474139 9.477547 9.424068 2.534529 3.372603 1.538639 3.266614 3.402891 4.702167 0.000000 4.220979 4.375478 4.980662 8.859946 7.734188 2.477705 2.920339 3.825678 1.434084 2.445434 3.422631 4.525061 0.000000 1.410603 6.126744 5.764311 6.095747 5.262952 3.762566 4.982434 4.316149 2.468463 1.411952 5.680574 4.688170 2.814487 0.000000 3.745956 5.640682 6.127845 8.034147 6.649576 3.757641 4.324339 4.967914 2.464227 2.805230 4.742282 5.538806 1.405527 2.417081 0.000000 2.496283 6.434972 6.498224 6.620552 5.293325 4.295737 5.214765 5.203832 2.885106 2.467638 5.753458 5.644093 2.468340 1.415245 1.413908 0.000000 1.469801 8.462210 7.853446 3.748477 2.852697 6.176361 7.439311 6.503558 4.927092 3.719889 8.107950 6.659859 5.134709 2.461663 4.295560 2.884128 0.000000 2.386763 9.489419 8.591642 2.392290 2.472944 7.204986 8.565646 7.266177 6.090156 4.745133 9.284345 7.295110 6.507169 3.717283 5.781790 4.381597 1.530114 0.000000 3.762931 10.852389 10.024611 1.394660 1.254230 8.603328 9.917499 8.748834 7.413931 6.130973 10.593581 8.764877 7.653996 4.966251 6.741511 5.331809 2.523837 1.517948 0.000000 6.158231 13.219058 12.230302 1.498131 2.776360 10.991924 12.336405 11.020675 9.845052 8.526943 13.024612 10.944638 10.115449 7.414309 9.181302 7.777600 4.984603 3.789498 2.462079 0.000000 6.787896 13.557032 13.076778 2.492688 3.347088 11.574286 12.920297 11.641458 10.420319 9.127177 13.452633 11.743176 10.651359 8.002011 9.690640 8.308447 5.608782 4.507276 3.227535 1.530984 0.000000 6.310638 3.444637 3.464833 11.044308 10.167731 2.143236 1.108323 3.306523 2.707637 4.064665 2.190887 3.822409 2.680352 5.030817 4.000229 5.036480 7.453377 8.671561 9.949547 12.383154 13.032124 0.000000 6.873786 2.748533 2.569150 11.582623 11.021677 2.093381 1.101537 2.502865 3.359319 4.516966 2.171477 3.110390 3.949371 5.776337 5.340709 6.150202 8.196890 9.223197 10.623258 13.001874 13.637794 1.770960 0.000000 4.529194 3.834839 3.362858 8.852311 8.791709 2.125603 3.394840 1.106351 2.724974 2.658806 4.148813 2.168498 4.128417 4.006671 5.084509 5.074172 5.991209 6.619275 8.119867 10.331961 10.875893 4.207077 3.525631 0.000000 6.106976 2.987098 2.533465 10.561289 10.396538 2.101617 2.586760 1.104362 3.384140 3.946238 3.347725 2.150099 4.574137 5.355529 5.821192 6.183087 7.556347 8.295967 9.786366 12.037847 12.615865 3.545978 2.224815 1.774892 0.000000 2.503919 5.207131 4.280304 6.980966 6.787236 2.757861 4.226054 2.594479 2.211874 1.092372 5.106244 2.949696 3.458601 2.139088 3.895887 3.428144 3.971282 4.674814 6.157138 8.440491 9.065125 4.634519 4.703793 2.068825 3.634266 0.000000 6.592348 2.126584 5.368766 11.281097 10.281353 2.846390 2.204182 4.087948 3.184044 4.480038 1.109441 5.297276 2.906089 5.296538 4.064520 5.156282 7.652186 8.914459 10.138684 12.579677 12.940643 2.539748 3.101872 4.545999 4.130714 5.124195 0.000000 7.958728 2.056368 5.037072 12.721418 11.839364 3.456972 2.182146 4.382642 4.310539 5.669589 1.103354 5.410449 4.253118 6.688487 5.547310 6.667526 9.125782 10.332662 11.627420 14.068633 14.512934 2.540784 2.471214 5.107709 4.048048 6.140820 1.798896 0.000000 4.482632 5.465731 2.141575 8.649556 8.530206 2.738481 3.728616 2.185643 2.979023 2.866723 5.126433 1.108254 4.151868 3.969942 4.958744 4.920680 5.820017 6.478305 7.905733 10.090638 10.959799 3.938610 3.716189 2.606753 3.073534 2.502536 5.536720 5.890531 0.000000 5.609840 5.478694 2.135546 9.495060 9.710496 3.465081 4.350316 2.175305 4.174186 4.053964 5.567719 1.111785 5.511446 5.293912 6.458036 6.403724 7.023037 7.442379 8.929932 10.977104 11.780202 4.894555 3.984228 2.408521 2.543899 3.336918 6.203874 6.276635 1.808802 0.000000 5.313035 4.063714 5.116357 9.934131 8.734919 2.736472 2.582992 4.200909 2.203199 3.447669 2.859410 4.949281 1.092072 3.906042 2.155400 3.441733 6.198139 7.590664 8.709682 11.169544 11.689412 2.137227 3.640315 4.688512 4.747013 4.388387 2.278142 3.493071 4.727577 5.996486 0.000000 4.652262 6.221944 6.963415 8.621668 7.003147 4.633966 4.947834 5.937281 3.449851 3.901378 5.200332 6.509293 2.159111 3.412911 1.096184 2.168714 4.960622 6.485969 7.274815 9.658023 10.124990 4.472052 5.989962 6.118173 6.726549 4.992035 4.396912 5.865331 5.935864 7.470883 2.459318 0.000000 2.799401 7.452656 7.521979 6.144414 4.528128 5.388074 6.276043 6.272884 3.977467 3.466499 6.760740 6.655253 3.452380 2.201236 2.180795 1.092482 2.592147 4.113925 4.784325 7.160552 7.657319 6.038793 7.223633 6.091457 7.263265 4.333380 6.088278 7.647621 5.868365 7.375082 4.330569 2.498113 0.000000 2.127690 8.450128 8.460782 4.093464 2.810113 6.445676 7.645902 6.916003 5.148003 4.080003 8.117665 7.284011 5.171498 2.765894 4.202129 2.843776 1.107265 2.187213 2.796588 5.170291 5.517255 7.676867 8.494265 6.375148 7.920297 4.470082 7.536910 9.134167 6.522304 7.704744 6.186146 4.733738 2.353289 0.000000 2.127221 8.876535 7.934455 4.065726 2.836208 6.429050 7.586030 6.863353 5.129614 4.063345 8.350918 6.869053 5.154569 2.758048 4.189518 2.838312 1.107531 2.187615 2.795941 5.153809 5.952346 7.440311 8.348479 6.506901 7.948141 4.449788 7.883352 9.308687 5.925685 7.318776 6.169565 4.723773 2.359756 1.795893 0.000000 2.618122 9.273490 8.695124 2.655641 3.164607 7.206778 8.619730 7.153549 6.193007 4.818088 9.237781 7.317631 6.742528 3.966272 6.143363 4.789904 2.175107 1.105673 2.150013 4.068453 4.507772 8.861461 9.253472 6.372800 8.116194 4.602568 8.892467 10.318223 6.628798 7.368951 7.825788 6.912958 4.650432 2.537459 3.102162 0.000000 2.616416 9.655523 8.189281 2.613437 3.192090 7.190257 8.566213 7.100102 6.177026 4.802553 9.439090 6.907817 6.730421 3.960839 6.136847 4.788796 2.177186 1.105100 2.151757 4.049321 5.024342 8.660144 9.120071 6.498460 8.139350 4.579767 9.182918 10.469701 6.049312 6.966325 7.813734 6.909125 4.657104 3.102960 2.543601 1.766035 0.000000 6.401649 0.992379 4.846635 10.955152 10.421995 2.572530 2.649630 2.962746 3.421629 4.285890 2.000508 4.463942 4.063944 5.424095 5.248089 5.862666 7.680545 8.641766 10.015431 12.350381 12.662338 3.661442 3.036041 3.094954 2.661932 4.429105 2.388425 2.873818 5.026606 5.030752 4.000338 5.943744 6.875960 7.668246 8.173256 8.369996 8.825437 0.000000 6.809701 5.898670 0.988998 10.890999 10.763569 3.847239 4.012735 3.282573 4.623090 5.022431 5.477397 2.035461 5.541229 6.164497 6.579564 6.885505 8.101910 8.781755 10.173188 12.309893 13.252022 4.084176 3.419509 4.146878 3.495338 4.781731 6.201357 5.855420 2.360937 2.489887 5.703177 7.386317 7.852330 8.799639 8.083246 8.970750 8.277938 5.819922 0.000000 6.794689 13.867490 12.587782 2.055645 3.765516 11.570946 12.942395 11.485596 10.487432 9.132684 13.704422 11.299960 10.852389 8.105888 9.986123 8.578056 5.739852 4.421403 3.281993 1.101530 2.197505 13.006566 13.542747 10.789026 12.492236 8.945480 13.325096 14.751448 10.450819 11.243449 11.919924 10.514841 8.025886 6.060229 5.891667 4.658060 4.440560 12.989330 12.609961 0.000000 6.298087 13.420838 12.364542 2.124380 2.459901 11.115922 12.397945 11.258909 9.902359 8.649655 13.108179 11.149084 10.039205 7.448177 9.010947 7.639404 5.000777 4.043744 2.586090 1.104239 2.189704 12.347283 13.099347 10.653786 12.309752 8.680098 12.620309 14.120585 10.232545 11.271417 11.062087 9.388623 6.919544 5.169545 4.945854 4.562160 4.314406 12.594629 12.407305 1.810259 0.000000 6.871634 13.432140 13.038004 2.725565 4.023848 11.555292 12.943661 11.513905 10.482151 9.154004 13.446184 11.654011 10.833532 8.139283 9.975370 8.592661 5.858015 4.637627 3.623008 2.183842 1.103658 13.147223 13.620587 10.676027 12.441109 8.984392 12.980289 14.527181 10.943668 11.606583 11.886004 10.493210 8.049435 5.782640 6.368610 4.385222 5.121994 12.504578 13.249225 2.551295 3.106997 0.000000 6.431805 13.029521 12.865113 2.801893 2.879749 11.152026 12.451498 11.338268 9.949330 8.724065 12.894585 11.551646 10.071371 7.536565 9.050729 7.707504 5.186161 4.324980 3.048152 2.181655 1.102780 12.545041 13.230416 10.591575 12.309425 8.770669 12.313709 13.942109 10.776824 11.675912 11.078039 9.414773 6.997142 4.900260 5.546190 4.337057 5.046999 12.153716 13.094970 3.110217 2.513371 1.796609 0.000000 7.846695 14.636250 14.133920 3.446559 4.158481 12.648016 13.981072 12.733121 11.474276 10.194182 14.510882 12.812660 11.658181 9.040015 10.650621 9.279704 6.621904 5.556864 4.205179 2.169529 1.105865 14.064803 14.708790 11.976876 13.713798 10.151837 13.976426 15.564422 12.009726 12.849851 12.684601 11.029045 8.571028 6.508763 6.880003 5.607411 6.029518 13.746774 14.285518 2.538196 2.553473 1.789667 1.788299 0.000000 C15H23NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,20,15,13,16,18,7,8,11,12,17,10,9,14,19,6,2,3,5,4,1/E:(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,12.3,13.3,14.3,15.3,19.1/rA:44OOOOO1NCCC3C3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s2s7;s3s8;s9;s1s10;s13;s14s15;s1;s17;s4s5s18;s4;s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s16;s17;s17;s18;s18;s2;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6794262 0.0858760 0.0811441 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= 14878 NPrTT= 75201 LenC2= 11454 LenP2D= 35530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.40D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1014.54062538301 -1014.52751911007 0.013106272945 -1014.80879699277 -0.281277882704 -1014.59545177476 0.213345218011 -1014.91725809462 -0.321806319856 -1014.95294725241 -0.035689157791 -1014.95456913255 -0.001621880142 -1014.95483554845 -0.000266415895 -1014.95484885911 -0.000013310668 -1014.95485277507 -0.000003915956 -1014.95490868312 -0.000055908050 -1014.95491063263 -0.000001949507 -1014.95491013270 0.000000499925 -1014.95491076558 -0.000000632878 -1014.95491077421 -0.000000008628 -1014.95491077444 -0.000000000232 -1014.95491077454 -0.000000000099 -1014.95491077452 0.000000000016 -1014.95491077 18 1.010104441546e+03 -5.613587463022e+03 1.967655770999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.90D+02 9.20D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.22D+02 3.54D+00. 132 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.40D-01 6.34D-02. 132 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.55D-04 8.18D-04. 79 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.15D-08 8.30D-06. 6 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 7.91D-13 5.86D-08. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.91D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 615 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.010 -1.951 177.538 -1.717 18.753 132.869 408.042 -6.091 331.087 -7.221 65.491 224.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4169.600S Tue Jan 9 19:21:31 2018 -18.80873 -18.78624 -18.76646 -18.76563 -18.74984 -14.01814 -10.03583 -9.96067 -9.95733 -9.95604 -9.95049 -9.94505 -9.93628 -9.93543 -9.92364 -9.92115 -9.90114 -9.89800 -9.89060 -9.89049 -9.88998 -1.01096 -0.96191 -0.93451 -0.93130 -0.91780 -0.86090 -0.76318 -0.73094 -0.70162 -0.69644 -0.68225 -0.66191 -0.63750 -0.61334 -0.57905 -0.57427 -0.56245 -0.53529 -0.51014 -0.49936 -0.48484 -0.46801 -0.45704 -0.44785 -0.44654 -0.43854 -0.43028 -0.42316 -0.42081 -0.41311 -0.40422 -0.39331 -0.38723 -0.38449 -0.37442 -0.37032 -0.36145 -0.35946 -0.35255 -0.34778 -0.33760 -0.33686 -0.33076 -0.32822 -0.32019 -0.31770 -0.30973 -0.29761 -0.29004 -0.28044 -0.27777 -0.26746 -0.26048 -0.24477 -0.23391 -0.22564 -0.21168 -0.18921 -0.16285 -0.05091 -0.02632 -0.01039 0.03204 0.04438 0.04638 0.06025 0.07574 0.08252 0.08627 0.09500 0.09874 0.10381 0.10884 0.11752 0.12035 0.12330 0.12777 0.13062 0.14068 0.14137 0.14702 0.14929 0.15045 0.15904 0.15965 0.16631 0.16750 0.16882 0.17615 0.17903 0.18910 0.19186 0.19709 0.19801 0.20248 0.20773 0.21870 0.22353 0.23180 0.23834 0.24875 0.25134 0.25875 0.26315 0.26477 0.26837 0.27367 0.28190 0.28492 0.29599 0.30008 0.30274 0.30607 0.31198 0.31816 0.33465 0.33832 0.34157 0.34596 0.35356 0.36048 0.36577 0.37467 0.38191 0.38431 0.39646 0.40177 0.40572 0.41520 0.41613 0.42112 0.42857 0.43742 0.44252 0.44883 0.45401 0.46862 0.47376 0.47928 0.49411 0.50327 0.50902 0.52239 0.52698 0.53709 0.56199 0.58641 0.61890 0.62719 0.63693 0.64985 0.65695 0.66172 0.67058 0.69364 0.70063 0.71898 0.74200 0.77784 0.78911 0.79914 0.80907 0.82884 0.83407 0.84161 0.85589 0.86286 0.87012 0.87685 0.88865 0.89666 0.90035 0.91086 0.91933 0.92414 0.93714 0.96475 0.97683 0.98964 1.00128 1.01219 1.02146 1.03074 1.04698 1.05696 1.06881 1.07266 1.07538 1.08057 1.08774 1.09064 1.11029 1.12355 1.13531 1.14304 1.14762 1.16736 1.18593 1.20420 1.22246 1.25475 1.27025 1.27363 1.33513 1.38943 1.41299 1.45183 1.51294 1.57299 1.64388 1.64996 1.65559 1.72023 1.81877 22.30143 22.39238 22.48195 22.48420 22.49977 22.52621 22.55960 22.58784 22.60166 22.60809 22.64081 22.64498 22.65858 22.73811 22.79533 31.56914 41.46827 41.48670 41.50436 41.53271 41.57514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.285882 -0.445441 -0.460662 -0.260691 -0.252793 -0.181165 -0.425875 -0.442804 0.465092 -0.552650 -0.314651 -0.306112 -0.381449 0.378669 -0.234666 -0.400929 -0.271860 -0.529454 0.255531 -0.265736 -0.662479 0.208996 0.275872 0.214076 0.261721 0.247773 0.206362 0.215834 0.228225 0.196162 0.229001 0.217674 0.254002 0.223996 0.221935 0.260735 0.260157 0.348617 0.349476 0.224933 0.234209 0.228151 0.249272 0.218830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.285882 -0.096824 -0.111186 -0.260691 -0.252793 -0.181165 0.058993 0.032993 0.465092 -0.304876 0.107544 0.118275 -0.152448 0.378669 -0.016992 -0.146926 0.174070 -0.008562 0.255531 0.193405 0.033773 0.00000 1.21530139e+00 1.01639826e+00 -5.64514766e-01 2.75009947e+02 -1.95067700e+00 1.77537520e+02 -1.71709412e+00 1.87531869e+01 1.32868572e+02 -17.4677 -8.4597 -0.9349 -0.0009 -0.0004 -0.0002 5.5964 15.2780 33.3531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2744 13.5123 33.2965 39.9205 53.8586 61.3996 67.1592 83.8733 85.4378 95.0634 107.7565 122.5582 127.4010 149.5536 177.9330 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