Gaussian 09 GINC-KIMIK2063 CBGUSER 000226151 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,11,16,17,10,9,14,15,7,6,12,4,8,5,13,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.3,15.3,18.1/rA:36OOO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s9s10;s8;s2s3s8;s12;s12;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s1;s14;s15;s16;s17;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29743.inp" -scrdir="/scratch/" chk=000226151.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 000226151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 5 30 13 35 13 5 6 7 19 8 20 9 21 22 10 23 24 12 13 25 11 26 27 11 28 29 14 15 16 31 17 32 18 33 18 34 36 1.4439 0.9789 1.373 0.9952 1.2081 1.5447 1.5416 1.541 1.1203 1.55 1.1165 1.5357 1.1074 1.1058 1.4986 1.1092 1.1131 1.5099 1.5179 1.1281 1.4998 1.1085 1.1111 1.3365 1.0895 1.0885 1.4019 1.4037 1.3982 1.089 1.3963 1.0923 1.398 1.0892 1.3992 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 21 4 4 4 10 10 23 5 5 5 12 12 13 6 6 6 11 11 26 7 7 11 9 9 10 8 8 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 35 6 7 19 7 19 19 4 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 11 28 28 10 29 29 14 15 15 3 8 8 16 31 31 17 32 32 18 33 33 18 34 34 17 36 36 110.6093 112.7527 109.7655 111.5619 108.3174 110.7394 108.0759 108.2724 111.2745 102.5075 107.2666 114.1652 110.9199 110.2149 110.6934 109.9558 110.5009 109.354 109.7719 106.4698 113.0726 109.3507 109.8516 109.6475 109.0657 105.5801 112.5102 109.0474 107.4575 109.0784 110.7397 107.8856 112.2944 109.605 109.9819 110.1671 108.7745 105.8101 123.7726 114.6386 121.5852 123.0658 115.1172 121.8119 119.7614 120.365 119.8734 120.3169 109.6959 129.975 119.8751 120.3943 119.7296 119.9511 119.9269 120.1145 120.2378 119.7682 119.9939 120.1807 119.8055 120.0134 119.8787 120.0744 120.0464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 30 30 30 35 35 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 1 1 1 4 4 4 20 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 13 13 25 25 5 5 12 12 25 25 6 6 26 26 27 27 7 7 28 28 8 8 15 15 8 8 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 34 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 8 20 3 8 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 11 26 27 11 26 27 11 26 27 11 28 11 28 11 28 14 15 14 15 14 15 2 3 2 3 2 3 10 29 10 29 10 29 9 29 9 29 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 36 17 36 16 36 16 36 45.8675 168.3037 -75.6181 -1.5911 179.5585 -72.4766 172.0918 46.8538 50.6574 -64.7742 169.9877 169.7315 54.2999 -70.9381 -177.3286 61.7379 -55.5059 59.0544 -61.8791 -179.1229 -59.3865 179.68 62.4361 -164.1082 73.4159 -42.0164 -41.5307 -164.0066 80.5611 76.7909 -45.685 -161.1173 -168.8737 69.9688 -46.7217 -48.417 -169.5745 73.735 77.1929 -43.9646 -160.6551 -46.5622 -169.3537 74.7175 74.7274 -48.064 -163.9929 -168.8121 68.3964 -47.5324 13.1204 -167.5624 135.4307 -45.2521 -109.4104 69.9068 114.7951 -65.0563 -124.0651 56.0835 -5.481 174.6676 -132.973 48.322 103.799 -74.906 -16.5554 164.7396 18.1771 -162.6283 140.651 -40.1544 -103.7923 75.4024 -1.0186 179.8396 179.71 0.5681 -179.2529 1.0956 0.5993 -179.0522 179.2887 -1.7085 -0.5626 178.4402 -0.1818 179.9499 179.472 -0.3963 0.1074 179.8847 -178.8935 0.8838 -0.2737 179.9879 179.5943 -0.1441 0.311 -179.9506 -179.4659 0.2725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9619 LenP2D= 31627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00312 0.00470 0.00518 0.00567 0.00650 0.00812 0.01221 0.01352 0.01498 0.01814 0.02018 0.02063 0.02094 0.02102 0.02107 0.02112 0.02114 0.02116 0.02122 0.02965 0.03021 0.03779 0.04179 0.04313 0.04361 0.04562 0.04779 0.04921 0.05131 0.05312 0.05742 0.05846 0.06017 0.06417 0.07758 0.07988 0.08172 0.09257 0.09467 0.10050 0.11783 0.14574 0.14935 0.15880 0.15998 0.15999 0.16000 0.16003 0.16010 0.16018 0.16344 0.16667 0.17852 0.18246 0.18812 0.19571 0.20764 0.21954 0.21975 0.22001 0.23579 0.23933 0.24930 0.25379 0.27346 0.27808 0.28022 0.28290 0.28866 0.30746 0.31079 0.31615 0.31636 0.31963 0.32275 0.32370 0.32484 0.32646 0.32759 0.32851 0.33077 0.33451 0.34564 0.34877 0.34892 0.34917 0.34946 0.34982 0.35051 0.39478 0.41652 0.41770 0.45345 0.45766 0.45914 0.46879 0.48353 0.49829 0.51580 0.55668 0.92821 RFO step: Lambda=-1.74428133D-07. 1 2 3 0.00188102 0.00000175 0.00000000 0.00000108 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79903 1.86939 2.63927 1.88262 2.36454 2.92694 2.93116 2.92721 2.09713 2.93087 2.10110 2.92234 2.09749 2.09566 2.86847 2.09483 2.09842 2.89763 2.88705 2.08331 2.87050 2.09435 2.09941 2.56847 2.07750 2.07654 2.67706 2.68261 2.67048 2.07261 2.66873 2.07134 2.67121 2.07062 2.67325 2.07097 2.07064 1.90290 1.90476 1.93020 1.96867 1.86944 1.92315 1.87476 1.89411 1.94970 1.80763 1.90779 2.00779 1.89926 1.88807 1.94128 1.90878 1.92288 1.89112 1.92076 1.87759 1.96637 1.91681 1.90656 1.89670 1.92197 1.85194 1.97493 1.88536 1.89516 1.91530 1.91553 1.87466 1.94433 1.91985 1.91950 1.91543 1.91524 1.84704 2.16149 2.03705 2.08460 2.14478 2.04930 2.08909 2.09588 2.11061 2.07667 2.13226 1.94605 2.20440 2.10599 2.08628 2.09088 2.10074 2.08759 2.09453 2.09578 2.09120 2.09620 2.10012 2.08966 2.09339 2.08697 2.09798 2.09821 1.25233 -2.85999 -0.85064 -0.01111 -3.12149 -1.12582 3.10326 0.98212 1.03671 -1.01739 -3.13853 3.11957 1.06547 -1.05567 -3.02440 1.17066 -0.88961 1.07031 -1.01782 -3.07809 -0.98990 -3.07803 1.14489 -2.90000 1.26629 -0.75810 -0.73358 -2.85048 1.40832 1.31468 -0.80223 -2.82661 -3.09578 1.06340 -0.96452 -0.96315 -3.08716 1.16811 1.16405 -0.95996 -2.98787 -0.82428 -2.95227 1.30324 1.27433 -0.85366 -2.88134 -2.96029 1.19490 -0.83278 0.19931 -2.93140 2.32763 -0.80309 -1.93393 1.21854 2.05164 -1.08371 -2.12444 1.02340 -0.06820 3.07964 -2.34821 0.82617 1.77453 -1.33429 -0.30698 2.86739 0.27995 -2.85508 2.41050 -0.72453 -1.85002 1.29813 0.03781 -3.11048 -3.11493 0.01996 -3.12168 0.02882 0.01379 -3.11890 3.12171 -0.04718 -0.01371 3.10059 -0.00327 -3.14138 3.12939 -0.00872 0.00314 3.13861 -3.11105 0.02442 -0.00747 -3.14056 3.13064 -0.00246 0.00753 3.14062 -3.12793 0.00517 0.00004 0.00004 0.00007 0.00003 0.00005 -0.00006 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00008 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 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 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00012 0.00006 0.00010 -0.00009 -0.00010 -0.00009 0.00003 -0.00012 0.00001 -0.00015 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00012 0.00016 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00007 0.00000 -0.00005 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00025 -0.00038 0.00019 0.00018 -0.00026 -0.00006 -0.00013 0.00006 0.00010 -0.00019 0.00018 0.00011 -0.00004 -0.00015 -0.00001 0.00008 -0.00001 -0.00026 0.00015 0.00006 -0.00014 0.00003 -0.00001 -0.00003 0.00004 0.00012 0.00005 0.00001 0.00016 -0.00026 0.00010 -0.00006 -0.00012 0.00002 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-0.00007 -0.00018 -0.00022 -0.00007 -0.00008 -0.00002 -0.00003 -0.00005 0.00004 -0.00001 0.00008 0.00010 0.00001 0.00011 0.00002 0.00011 0.00001 0.00015 0.00004 -0.00002 -0.00022 0.00004 -0.00003 0.00015 -0.00012 0.00001 0.00008 -0.00002 0.00000 0.00001 -0.00006 -0.00001 0.00008 -0.00011 0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00029 -0.00012 -0.00020 -0.00003 0.00015 -0.00011 0.00010 0.00012 -0.00016 0.00014 -0.00014 0.00006 -0.00004 0.00014 0.00002 -0.00005 0.00010 0.00009 -0.00004 -0.00011 -0.00013 0.00018 -0.00016 0.00001 0.00011 0.00000 0.00036 0.00023 -0.00004 -0.00044 -0.00001 -0.00013 -0.00001 -0.00002 0.00023 -0.00005 -0.00005 -0.00009 -0.00003 0.00013 -0.00010 0.00008 -0.00001 -0.00007 0.00019 -0.00016 -0.00004 -0.00002 -0.00019 0.00020 0.00001 -0.00002 0.00001 0.00004 0.00004 -0.00007 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00089 0.00096 0.00113 0.00008 0.00056 0.00003 -0.00008 -0.00028 -0.00029 -0.00040 -0.00060 -0.00007 -0.00018 -0.00037 -0.00001 -0.00010 0.00001 0.00025 0.00016 0.00027 0.00011 0.00002 0.00013 -0.00035 -0.00040 -0.00041 -0.00072 -0.00077 -0.00078 -0.00059 -0.00064 -0.00066 0.00076 0.00092 0.00096 0.00069 0.00085 0.00090 0.00079 0.00095 0.00099 0.00039 0.00048 0.00047 0.00039 0.00048 0.00047 0.00028 0.00038 0.00037 0.00068 0.00065 0.00083 0.00079 0.00090 0.00087 0.00092 0.00079 0.00115 0.00101 0.00073 0.00059 -0.00173 -0.00122 -0.00205 -0.00154 -0.00172 -0.00121 -0.00050 -0.00070 -0.00057 -0.00077 -0.00074 -0.00094 -0.00005 0.00016 -0.00001 0.00019 -0.00017 -0.00006 -0.00004 0.00008 0.00010 0.00023 -0.00003 0.00009 0.00006 -0.00004 -0.00006 -0.00015 0.00008 0.00005 -0.00005 -0.00008 -0.00001 -0.00016 0.00009 -0.00007 -0.00006 0.00009 -0.00003 0.00013 0.00009 0.00011 0.00027 0.00010 0.00008 -0.00032 -0.00006 -0.00012 0.00018 -0.00024 0.00002 -0.00007 0.00004 0.00001 0.00002 -0.00010 0.00002 -0.00004 0.00005 0.00008 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00006 -0.00007 0.00000 -0.00007 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00050 -0.00001 0.00015 -0.00012 -0.00017 -0.00003 0.00018 -0.00006 -0.00005 0.00003 0.00016 -0.00008 -0.00001 0.00000 0.00002 0.00008 -0.00017 0.00010 -0.00005 -0.00027 0.00021 -0.00017 -0.00002 0.00015 0.00013 0.00041 0.00024 0.00013 -0.00069 0.00009 -0.00019 -0.00012 0.00000 0.00036 -0.00010 -0.00012 -0.00001 -0.00007 0.00034 -0.00028 0.00014 0.00007 -0.00021 0.00033 -0.00024 -0.00009 -0.00026 -0.00007 0.00032 0.00003 -0.00006 0.00003 0.00006 0.00001 -0.00007 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00085 -0.00073 -0.00074 0.00044 0.00097 -0.00006 -0.00006 -0.00010 -0.00018 -0.00018 -0.00023 0.00005 0.00005 0.00001 0.00071 0.00090 0.00090 0.00064 0.00084 0.00084 0.00054 0.00073 0.00074 -0.00097 -0.00092 -0.00109 -0.00101 -0.00095 -0.00112 -0.00104 -0.00098 -0.00115 0.00085 0.00129 0.00133 0.00083 0.00128 0.00131 0.00084 0.00128 0.00131 0.00034 0.00055 0.00036 0.00027 0.00048 0.00028 0.00016 0.00037 0.00018 0.00069 0.00095 0.00077 0.00103 0.00099 0.00125 0.00122 0.00122 0.00131 0.00131 0.00072 0.00072 -0.00273 -0.00216 -0.00295 -0.00238 -0.00256 -0.00198 -0.00077 -0.00086 -0.00092 -0.00101 -0.00106 -0.00115 0.00024 0.00033 -0.00003 0.00007 0.00002 0.00029 0.00002 0.00028 -0.00004 0.00004 -0.00004 0.00004 0.00003 -0.00011 -0.00024 -0.00038 0.00001 -0.00003 -0.00007 -0.00011 -0.00006 -0.00013 0.00008 0.00001 0.00004 0.00011 0.00008 0.00015 2.79912 1.86950 2.63954 1.88272 2.36462 2.92662 2.93110 2.92709 2.09732 2.93063 2.10112 2.92227 2.09753 2.09567 2.86849 2.09473 2.09845 2.89758 2.88710 2.08340 2.87047 2.09433 2.09940 2.56850 2.07746 2.07653 2.67702 2.68267 2.67042 2.07261 2.66866 2.07137 2.67118 2.07060 2.67323 2.07095 2.07062 1.90294 1.90425 1.93018 1.96882 1.86933 1.92298 1.87472 1.89429 1.94964 1.80758 1.90782 2.00795 1.89918 1.88807 1.94129 1.90881 1.92296 1.89095 1.92087 1.87753 1.96610 1.91702 1.90639 1.89668 1.92212 1.85207 1.97534 1.88560 1.89529 1.91461 1.91562 1.87447 1.94420 1.91985 1.91986 1.91534 1.91512 1.84703 2.16142 2.03739 2.08432 2.14492 2.04937 2.08888 2.09621 2.11037 2.07659 2.13199 1.94598 2.20472 2.10602 2.08622 2.09091 2.10080 2.08760 2.09446 2.09580 2.09119 2.09619 2.10009 2.08967 2.09341 2.08696 2.09797 2.09823 1.25147 -2.86071 -0.85138 -0.01067 -3.12052 -1.12588 3.10320 0.98201 1.03653 -1.01757 -3.13876 3.11963 1.06552 -1.05566 -3.02369 1.17155 -0.88871 1.07095 -1.01698 -3.07725 -0.98936 -3.07730 1.14562 -2.90097 1.26537 -0.75919 -0.73459 -2.85143 1.40720 1.31364 -0.80321 -2.82776 -3.09493 1.06469 -0.96319 -0.96231 -3.08588 1.16942 1.16489 -0.95868 -2.98656 -0.82393 -2.95172 1.30360 1.27460 -0.85319 -2.88106 -2.96013 1.19527 -0.83260 0.20000 -2.93045 2.32840 -0.80206 -1.93294 1.21979 2.05286 -1.08248 -2.12313 1.02472 -0.06748 3.08036 -2.35094 0.82401 1.77157 -1.33667 -0.30954 2.86541 0.27919 -2.85594 2.40958 -0.72554 -1.85108 1.29697 0.03805 -3.11015 -3.11496 0.02002 -3.12165 0.02911 0.01381 -3.11861 3.12167 -0.04714 -0.01375 3.10063 -0.00324 -3.14149 3.12916 -0.00910 0.00316 3.13858 -3.11111 0.02431 -0.00752 -3.14069 3.13072 -0.00245 0.00756 3.14073 -3.12785 0.00532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.008970 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.596705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 5 30 13 35 13 5 6 7 19 8 20 9 21 22 10 23 24 12 13 25 11 26 27 11 28 29 14 15 16 31 17 32 18 33 18 34 36 1.4812 0.9892 1.3966 0.9962 1.2513 1.5489 1.5511 1.549 1.1098 1.5509 1.1119 1.5464 1.1099 1.109 1.5179 1.1085 1.1104 1.5334 1.5278 1.1024 1.519 1.1083 1.111 1.3592 1.0994 1.0989 1.4166 1.4196 1.4132 1.0968 1.4122 1.0961 1.4135 1.0957 1.4146 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 13 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 21 4 4 4 10 10 23 5 5 5 12 12 13 6 6 6 11 11 26 7 7 11 9 9 10 8 8 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 35 6 7 19 7 19 19 4 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 11 28 28 10 29 29 14 15 15 3 8 8 16 31 31 17 32 32 18 33 33 18 34 34 17 36 36 109.0282 109.1345 110.5922 112.7962 107.1111 110.1884 107.4156 108.5245 111.7098 103.5694 109.3082 115.0378 108.8196 108.1785 111.2272 109.3652 110.1729 108.353 110.0515 107.5779 112.6648 109.8252 109.2379 108.6727 110.1205 106.1084 113.1553 108.023 108.5848 109.7388 109.7518 107.4101 111.4019 109.9992 109.9793 109.7463 109.7352 105.8276 123.8441 116.7143 119.4387 122.8868 117.4161 119.6961 120.0852 120.9293 118.9846 122.1695 111.5006 126.3027 120.6643 119.5351 119.7986 120.3635 119.6102 120.0078 120.0792 119.8171 120.1034 120.328 119.7289 119.9422 119.5743 120.2054 120.2185 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 30 30 30 35 35 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 1 1 1 4 4 4 20 20 20 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 13 13 25 25 5 5 12 12 25 25 6 6 26 26 27 27 7 7 28 28 8 8 15 15 8 8 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 8 20 3 8 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 11 26 27 11 26 27 11 26 27 11 28 11 28 11 28 14 15 14 15 14 15 2 3 2 3 2 3 10 29 10 29 10 29 9 29 9 29 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 36 17 36 16 36 16 71.753 -163.8652 -48.7382 -0.6366 -178.8484 -64.505 177.8037 56.2713 59.3993 -58.292 -179.8244 178.7383 61.047 -60.4854 -173.2853 67.0736 -50.9711 61.3243 -58.3168 -176.3615 -56.7171 -176.3581 65.5971 -166.1576 72.5529 -43.4357 -42.0308 -163.3204 80.691 75.3254 -45.9641 -161.9528 -177.3749 60.9281 -55.2626 -55.1843 -176.8813 66.928 66.6954 -55.0016 -171.1924 -47.2276 -169.1527 74.6699 73.0138 -48.9114 -165.0888 -169.612 68.4629 -47.7145 11.4199 -167.9569 133.3632 -46.0137 -110.8059 69.8172 117.5501 -62.0918 -121.7213 58.6367 -3.9075 176.4506 -134.5424 47.3358 101.6728 -76.449 -17.5887 164.2896 16.0402 -163.5842 138.1116 -41.5127 -105.9985 74.3771 2.1666 -178.2173 -178.4726 1.1435 -178.8589 1.6515 0.79 -178.6996 178.8606 -2.7032 -0.7853 177.651 -0.1873 -179.9879 179.3011 -0.4996 0.1801 179.8293 -178.2499 1.3992 -0.4278 -179.941 179.3722 -0.141 0.4313 179.9444 -179.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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1.108537 2.910349 3.912937 2.147190 3.304720 3.169104 4.382245 2.983820 4.338862 4.049610 5.128712 5.012553 2.420017 3.907546 3.827085 4.345909 0.000000 2.574900 4.870911 5.304256 2.183120 2.699852 2.954355 1.110438 3.234307 3.669889 2.167219 3.202615 4.156567 4.425487 4.412691 5.258279 5.638775 6.320744 6.486534 3.073396 3.742519 2.754276 3.904763 1.773415 0.000000 2.551888 2.409072 3.304170 2.907630 2.170413 4.316849 2.837377 1.102443 5.407262 4.328559 5.317748 2.170051 2.134790 2.623955 3.468095 4.035274 4.626608 4.857343 3.288980 3.073809 4.492332 4.781413 2.444512 2.738451 0.000000 5.094422 8.267633 7.464242 3.509765 4.730186 2.189077 3.956445 6.087561 1.108280 3.329851 2.161757 6.459847 7.218098 6.991442 6.716859 7.689090 7.438822 7.895764 3.790563 4.861320 2.434695 2.586417 4.916895 4.417365 6.336767 0.000000 5.127048 7.763715 6.901303 2.927583 4.272707 2.190828 3.608791 5.398392 1.110961 3.159480 2.163627 5.371193 6.641807 5.803661 5.468432 6.275723 5.965475 6.349865 2.672014 4.324233 3.082815 2.455719 4.287458 4.436061 5.773018 1.770354 0.000000 5.111657 7.178640 7.592183 3.544033 4.803639 3.948106 2.238989 5.273516 3.522379 1.099366 2.127150 5.565572 6.707087 5.295878 6.556848 6.072311 7.197284 6.983051 3.853049 5.684658 4.058590 5.026216 2.497546 2.660230 4.807070 4.216861 4.102331 0.000000 5.939812 8.642476 8.431540 3.990976 5.496042 3.524657 3.530282 6.438124 2.247661 2.129470 1.098858 6.617046 7.840000 6.635944 7.199794 7.214255 7.734874 7.741469 4.121578 6.020030 3.788892 4.395564 4.189584 4.135977 6.343024 2.504577 2.693720 2.443955 0.000000 0.989236 4.408189 3.768245 2.784065 2.031731 2.778475 3.474692 3.248825 4.263080 4.539805 4.847304 4.551741 3.569720 5.586418 5.098389 6.835795 6.441079 7.205420 3.751957 2.322935 2.282892 2.900326 4.211097 3.035621 3.518592 4.667968 4.956258 5.402757 5.868130 0.000000 4.734289 3.992486 4.916951 3.907205 3.869215 5.448210 3.554402 2.751482 6.053385 4.625026 5.665384 2.177528 3.855467 1.096776 3.437873 2.177249 3.916728 3.441123 3.665257 4.599090 5.943837 5.979518 2.549950 3.986361 2.354676 7.132011 6.116244 4.820944 6.510637 5.620082 0.000000 4.296292 4.141464 2.639136 3.856702 3.068604 4.761222 5.042398 2.773553 5.805255 6.215320 6.505520 2.180431 2.906155 3.437080 1.096104 3.921176 2.178111 3.444258 3.415999 2.482979 5.474523 4.387671 4.920692 5.523934 3.832111 6.662235 5.556439 7.068252 7.514910 4.730835 4.343702 0.000000 6.892396 5.972532 6.477590 5.520920 5.722684 6.925243 5.408238 4.732199 7.195933 6.087385 6.854890 3.448261 5.694942 2.176579 3.921119 1.095724 3.439073 2.180001 4.811720 6.143675 7.685953 7.301585 4.443381 6.138206 4.710477 8.300571 6.885779 6.229328 7.514614 7.683646 2.503050 5.016799 0.000000 6.595467 6.077241 4.975988 5.476628 5.209297 6.388398 6.476954 4.743205 6.976202 7.359761 7.553054 3.447263 5.101814 3.915906 2.174950 3.437976 1.095911 2.179399 4.613993 4.763915 7.320058 6.055915 6.114431 7.226582 5.596397 7.888049 6.379719 8.086756 8.388183 7.054319 5.012568 2.503983 4.346423 0.000000 4.171141 0.996241 2.392335 5.742999 4.330794 6.845078 6.096274 3.285466 8.233268 7.612940 8.473056 4.119491 1.963483 4.891589 4.700423 5.998448 5.841574 6.415813 6.093941 4.547394 6.864344 6.890690 5.835308 5.764743 3.391182 9.023533 8.557697 8.141242 9.546106 4.928925 4.918020 4.563543 6.751314 6.503070 0.000000 7.627210 6.806012 6.509427 6.156517 6.238599 7.319436 6.631621 5.473040 7.603385 7.313764 7.712889 3.939860 6.175658 3.442887 3.445127 2.181104 2.182220 1.095736 5.206865 6.212386 8.263042 7.335991 5.937475 7.479660 5.931925 8.636782 7.003592 7.741564 8.394190 8.261472 4.346993 4.349251 2.514383 2.513111 7.402906 0.000000 0.5111571 0.3171559 0.2392229 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 10440 NPrTT= 53082 LenC2= 9584 LenP2D= 31382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.59D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.621452144631 -806.668064026381 -0.046611881750 -806.913527245785 -0.245463219404 -806.841960424286 0.071566821499 -806.993090033464 -0.151129609178 -806.998831314960 -0.005741281495 -806.999059682335 -0.000228367375 -806.999148428444 -0.000088746109 -806.999152229599 -0.000003801155 -806.999134730519 0.000017499080 -806.999135163932 -0.000000433412 -806.999135144684 0.000000019248 -806.999135279579 -0.000000134895 -806.999135285834 -0.000000006255 -806.999135286180 -0.000000000347 -806.999135286260 -0.000000000080 -806.999135286290 -0.000000000030 -806.999135286 17 8.037311891812e+02 -4.557619327962e+03 1.609367880677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65947288e-01 -6.63651767e-01 1.07790276e-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 8 8 8 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 0.001454058 0.020058470 0.008820254 -0.007541336 0.010808532 0.027391522 -0.007810519 0.005772361 -0.068461519 -0.006537315 -0.004431097 -0.004624030 -0.006168243 -0.005669513 -0.002838687 -0.001445975 -0.002302413 -0.002924455 -0.006545439 0.005383198 0.002182509 0.008109583 0.002488376 0.007978058 0.002951212 0.000168025 -0.010646822 -0.007986566 0.005972778 0.015968309 0.011998645 -0.009286074 -0.010929356 0.001297798 0.006904358 0.003207411 0.011044854 -0.004279800 0.050084565 0.000642804 -0.000176197 0.004256383 0.000921409 0.003737240 -0.008184003 -0.000983661 -0.005845830 0.009254247 -0.003263217 -0.003576017 -0.009072155 -0.004826311 -0.009742356 -0.000931848 0.004374174 0.006516313 -0.000265348 -0.002502567 -0.006955420 0.002107977 0.003045651 0.001313542 0.001216462 -0.001520911 0.000513720 -0.000964746 0.001194236 0.000055806 0.000102087 -0.001780863 -0.001103605 0.000002880 -0.003747608 -0.003096271 -0.015490849 0.000199060 -0.000961676 0.000177553 -0.000172634 0.000554778 -0.001422200 0.004758095 -0.003107014 0.005206952 0.004294937 -0.004233838 0.005388223 0.008468598 0.001358630 -0.004686775 0.001499394 0.002785450 0.003870851 0.000068458 0.001638082 -0.001607713 -0.000700000 -0.002667222 0.003658329 -0.001563466 -0.001619459 -0.003819165 0.001096247 -0.002589107 -0.003827376 -0.002322580 -0.004386751 -0.000177528 0.068461519 0.010231681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.011230803832 -807.011273569583 -0.000042765751 -807.011272792095 0.000000777489 -807.011273864648 -0.000001072553 -807.011273938927 -0.000000074279 -807.011273961988 -0.000000023060 -807.011273963387 -0.000000001400 -807.011273963449 -0.000000000062 -807.011273963477 -0.000000000028 -807.011273963 9 8.029474455545e+02 -4.522887252940e+03 1.592535830258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.808663 -18.763526 -18.762891 -10.035422 -9.957571 -9.926187 -9.925441 -9.911296 -9.910809 -9.910721 -9.910478 -9.907569 -9.902909 -9.897963 -9.897645 -9.893647 -9.892858 -9.891338 -1.014696 -0.935077 -0.929451 -0.787085 -0.758357 -0.732851 -0.681968 -0.678828 -0.669063 -0.658038 -0.602602 -0.562749 -0.554158 -0.551515 -0.534063 -0.506417 -0.475917 -0.463746 -0.452827 -0.447326 -0.423346 -0.416887 -0.412730 -0.404737 -0.400925 -0.390334 -0.380432 -0.376794 -0.363543 -0.355066 -0.349845 -0.342126 -0.338022 -0.334252 -0.326526 -0.322049 -0.306603 -0.303656 -0.292865 -0.282998 -0.275054 -0.270530 -0.267761 -0.236809 -0.230901 -0.225059 -0.220706 -0.204624 -0.056791 -0.043370 -0.032614 -0.009315 0.036056 0.042083 0.082725 0.089002 0.094190 0.097882 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0.04126 0.04929 -0.05414 -0.08419 0.02147 0.00852 0.02473 0.02921 0.00663 0.02041 -0.05462 -0.01844 -0.04129 -0.00293 -0.00358 0.00619 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85945 0.94376 0.92655 1.16043 1.07674 1.19831 0.37778 0.36003 0.41890 1.13238 0.85934 0.95714 0.88627 1.16521 1.10268 1.17386 0.39907 0.32605 0.40070 1.13253 0.85916 0.97520 0.85622 1.12372 1.18290 1.07174 0.39482 0.41108 0.23847 1.17431 0.81406 0.72062 0.57842 0.86796 0.89316 0.86247 0.02032 0.09798 -0.01912 1.17450 0.81395 0.73712 0.64345 0.84990 0.74418 0.93059 0.07837 0.01754 0.20019 1.17429 0.81421 0.71990 0.64858 0.87646 0.88176 0.89832 0.10065 0.15720 0.21023 1.17424 0.81417 0.72113 0.67227 0.88860 0.91803 0.87618 0.13843 0.16772 0.11921 1.17423 0.81391 0.72193 0.67930 0.86304 0.86033 0.94147 0.05017 0.04270 0.20260 1.17428 0.81422 0.72422 0.65080 0.90392 0.88372 0.88155 0.16645 0.14217 0.11569 1.17446 0.81415 0.75121 0.52146 0.84078 0.80452 0.93333 0.11269 0.16102 0.10534 1.17445 0.81420 0.75124 0.51028 0.86746 0.82441 0.88816 0.16337 0.20303 -0.00695 1.17440 0.81392 0.75307 0.41414 0.80608 0.85276 0.92036 0.12431 -0.05069 -0.27683 1.17470 0.81379 0.80791 0.26216 0.77391 0.81533 0.82085 0.15613 0.14331 0.05782 1.17440 0.81403 0.75371 0.54817 0.80172 0.88593 0.92388 0.22172 0.11285 0.18933 1.17437 0.81401 0.75081 0.56521 0.79540 0.89336 0.92736 0.18898 0.11261 0.17156 1.17442 0.81413 0.75512 0.52695 0.79157 0.88575 0.92699 0.18178 0.09869 0.07465 1.17442 0.81412 0.75516 0.52989 0.79355 0.88097 0.92899 0.20263 0.04774 0.10550 1.17442 0.81417 0.75534 0.53928 0.79804 0.89795 0.90570 0.21903 0.15880 -0.01998 0.51333 0.24276 0.51516 0.24603 0.51345 0.28107 0.51461 0.27851 0.51453 0.26578 0.50636 0.25115 0.51116 0.20492 0.51242 0.27704 0.50986 0.27580 0.51576 0.28446 0.51582 0.28054 0.48843 0.16524 0.51610 0.25076 0.51287 0.22484 0.51598 0.25621 0.51581 0.25712 0.47357 0.15001 0.51570 0.25454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 -0.454300 -0.402700 -0.245841 -0.010178 -0.189797 -0.481598 -0.489965 -0.349686 -0.457026 -0.218975 -0.189664 0.468496 0.174094 -0.425741 -0.393673 -0.230058 -0.232967 -0.242758 0.243916 0.238810 0.205481 0.206880 0.219686 0.242493 0.283928 0.210543 0.214337 0.199781 0.203643 0.346330 0.233148 0.262294 0.227811 0.227071 0.376423 0.229762 0.00000 2.84854326e-01 -5.96574355e-01 -6.86010861e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7240 -1.5163 -0.1744 1.6894 -102.0441 -103.8982 -103.6137 2.5536 -5.5456 0.6547 1.1412 -0.7129 -0.4284 2.5536 -5.5456 0.6547 -21.3553 12.3090 19.4897 -42.0771 1.9421 -7.6363 -1.2212 -19.8911 8.0359 -16.1783 -3693.1054 -1804.0054 -749.2069 0.2333 -67.6941 35.4646 96.7469 -25.6714 83.0767 -758.1096 -735.1782 -477.8701 38.2461 -64.3675 75.6817 0 -807.011274 5.167E-9 3.184E-5 0.8484766,-0.5299921,-0.3184845,1.8985243,-4.1230057,0.4867721 C01 [X(C15H18O3)] 0.2848543 -0.5965744 -0.0686011 @ -0.000001419 0.000013953 0.000012146 -0.000023426 0.000002683 0.000107029 -0.000049180 0.000033397 -0.000032237 -0.000002194 0.000104620 0.000044029 -0.000050310 -0.000086255 0.000050454 -0.000022257 0.000011451 0.000016254 -0.000016368 -0.000003238 0.000002249 0.000105365 0.000010296 -0.000091088 -0.000022830 -0.000009650 -0.000027738 -0.000025134 0.000023292 0.000030680 0.000003604 0.000022105 -0.000042652 -0.000035375 0.000020630 0.000078148 0.000066232 -0.000098550 -0.000023674 -0.000020589 -0.000040892 -0.000022805 -0.000008288 -0.000028051 0.000001146 0.000002336 0.000014319 0.000000559 0.000009041 0.000006946 0.000002209 -0.000000753 0.000002246 0.000008450 -0.000022969 -0.000047503 -0.000028468 -0.000000468 0.000005369 -0.000006314 0.000012580 -0.000004465 -0.000002849 0.000001976 0.000007821 -0.000006457 0.000038017 0.000001441 -0.000005425 0.000000389 0.000013276 -0.000028212 0.000002513 0.000016296 0.000021074 0.000001057 0.000009103 0.000000078 0.000029319 -0.000005283 0.000004118 0.000028427 -0.000014819 -0.000029040 -0.000015283 -0.000003582 0.000007521 0.000027155 0.000018836 -0.000020058 -0.000004584 0.000004466 -0.000000564 -0.000006314 -0.000005060 -0.000001431 0.000010937 -0.000001572 -0.000001499 -0.000000262 -0.000000729 0.000012746 -0.000023047 0.000006938 -0.000036796 0.000012105 0.000000166 0.000008419 228.1586999999999 AuxInfo=1/0/N:18,11,16,17,10,9,14,15,7,6,12,4,8,5,13,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.3,15.3,18.1/rA:36OOO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s9s10;s8;s2s3s8;s12;s12;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s1;s14;s15;s16;s17;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000226151 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,11,16,17,10,9,14,15,7,6,12,4,8,5,13,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.3,15.3,18.1/rA:36OOO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s9s10;s8;s2s3s8;s12;s12;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s1;s14;s15;s16;s17;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30417.inp" -scrdir="/scratch/" chk=000226151-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 000226151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000082 0.061656 0.017985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.216921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.3926860907 216 504 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,11,16,17,10,9,14,15,7,6,12,4,8,5,13,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.3,15.3,18.1/rA:36OOO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s9s10;s8;s2s3s8;s12;s12;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s1;s14;s15;s16;s17;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544410 0.000000 3.254235 2.318869 0.000000 2.508019 4.907437 4.444736 0.000000 1.481185 3.591695 2.954679 1.548870 0.000000 3.043635 6.106284 5.305903 1.551103 2.548504 0.000000 3.034097 5.162778 5.363389 1.549012 2.580236 2.542385 0.000000 2.382713 2.418416 2.482593 2.614909 1.550947 3.965792 3.126484 0.000000 4.498026 7.431931 6.732196 2.556235 3.922343 1.546433 3.029767 5.164784 0.000000 4.326552 6.676649 6.804328 2.552575 3.919156 2.859513 1.517929 4.604741 2.529186 0.000000 4.877477 7.581275 7.335286 2.898520 4.397338 2.532425 2.539592 5.368116 1.519000 1.359175 0.000000 3.791240 3.327361 3.190933 3.096865 2.574281 4.517526 3.666000 1.533358 5.434281 4.938700 5.619093 0.000000 2.788065 1.396643 1.251260 3.915249 2.491128 5.032263 4.533746 1.527761 6.394888 6.032698 6.751548 2.503514 0.000000 4.763542 4.036365 4.476449 3.756947 3.646197 5.263919 3.830341 2.556531 5.901646 4.913903 5.754124 1.416637 3.610909 0.000000 4.521322 4.125043 3.222107 3.720528 3.184985 4.866975 4.670458 2.569817 5.750882 5.810537 6.225669 1.419576 3.074178 2.443571 0.000000 6.072200 5.235868 5.483697 4.767813 4.831957 6.169839 4.907078 3.861059 6.589983 5.747243 6.447421 2.458838 4.790575 1.413160 2.825422 0.000000 5.881995 5.302401 4.515609 4.736990 4.491656 5.832942 5.585805 3.867195 6.453716 6.528993 6.870152 2.456901 4.397621 2.820029 1.412234 2.443995 0.000000 6.548097 5.779255 5.504927 5.187913 5.179199 6.421650 5.689429 4.377323 6.843570 6.502545 6.972233 2.844125 5.114506 2.448972 2.452167 1.413542 1.414625 0.000000 3.436480 5.256564 4.660765 1.109755 2.154535 2.160527 2.173315 2.840147 2.737327 2.916367 3.119610 2.729547 4.194133 3.283258 3.120148 4.036690 3.902776 4.304575 0.000000 2.125841 3.980693 2.631506 2.178600 1.111855 2.745273 3.527204 2.172011 4.148481 4.715222 4.943181 2.859900 2.661841 4.141447 2.948840 5.151356 4.249454 5.198184 2.474620 0.000000 2.757713 6.165272 5.520245 2.186239 2.843714 1.109942 2.762562 4.296781 2.168951 3.073624 2.871059 5.147857 5.220020 5.908573 5.640857 6.953915 6.726128 7.317528 3.082080 3.172574 0.000000 3.313970 6.257940 5.049175 2.195936 2.725241 1.108974 3.508484 4.194802 2.190268 3.929451 3.484081 4.668695 5.040164 5.616906 4.710906 6.442254 5.667686 6.465278 2.535224 2.453875 1.790324 0.000000 3.564113 4.852730 5.355676 2.189300 2.934203 3.488324 1.108538 2.910348 3.912937 2.147190 3.304720 3.169104 4.382245 2.983819 4.338861 4.049610 5.128711 5.012552 2.420016 3.907546 3.827086 4.345909 0.000000 2.574900 4.870912 5.304257 2.183121 2.699852 2.954355 1.110439 3.234307 3.669889 2.167219 3.202615 4.156568 4.425487 4.412692 5.258279 5.638775 6.320744 6.486535 3.073396 3.742519 2.754276 3.904764 1.773416 0.000000 2.551889 2.409072 3.304170 2.907630 2.170414 4.316850 2.837377 1.102443 5.407262 4.328559 5.317748 2.170051 2.134790 2.623955 3.468095 4.035275 4.626608 4.857343 3.288980 3.073810 4.492333 4.781414 2.444512 2.738451 0.000000 5.094422 8.267634 7.464242 3.509766 4.730185 2.189077 3.956445 6.087560 1.108280 3.329852 2.161757 6.459848 7.218098 6.991442 6.716859 7.689090 7.438821 7.895764 3.790563 4.861320 2.434694 2.586417 4.916895 4.417365 6.336767 0.000000 5.127048 7.763715 6.901303 2.927583 4.272707 2.190828 3.608791 5.398392 1.110961 3.159481 2.163627 5.371193 6.641807 5.803661 5.468432 6.275723 5.965475 6.349864 2.672014 4.324233 3.082815 2.455719 4.287458 4.436061 5.773019 1.770354 0.000000 5.111657 7.178641 7.592183 3.544033 4.803638 3.948106 2.238989 5.273516 3.522379 1.099366 2.127150 5.565572 6.707086 5.295878 6.556847 6.072310 7.197284 6.983050 3.853049 5.684658 4.058590 5.026217 2.497546 2.660230 4.807070 4.216861 4.102331 0.000000 5.939812 8.642477 8.431540 3.990976 5.496042 3.524657 3.530282 6.438124 2.247661 2.129471 1.098858 6.617046 7.840000 6.635944 7.199794 7.214256 7.734874 7.741469 4.121578 6.020030 3.788892 4.395564 4.189585 4.135978 6.343025 2.504576 2.693719 2.443956 0.000000 0.989235 4.408189 3.768244 2.784065 2.031732 2.778475 3.474692 3.248824 4.263080 4.539805 4.847303 4.551741 3.569720 5.586418 5.098388 6.835795 6.441078 7.205420 3.751957 2.322934 2.282893 2.900327 4.211097 3.035621 3.518592 4.667969 4.956258 5.402757 5.868130 0.000000 4.734289 3.992486 4.916951 3.907205 3.869215 5.448210 3.554402 2.751482 6.053385 4.625026 5.665385 2.177527 3.855467 1.096776 3.437872 2.177248 3.916727 3.441122 3.665257 4.599090 5.943838 5.979518 2.549950 3.986362 2.354676 7.132011 6.116245 4.820944 6.510638 5.620081 0.000000 4.296292 4.141465 2.639136 3.856703 3.068604 4.761222 5.042398 2.773554 5.805255 6.215320 6.505520 2.180431 2.906155 3.437080 1.096105 3.921177 2.178112 3.444258 3.415999 2.482979 5.474524 4.387671 4.920693 5.523935 3.832112 6.662235 5.556440 7.068252 7.514910 4.730835 4.343702 0.000000 6.892396 5.972532 6.477590 5.520919 5.722684 6.925243 5.408238 4.732198 7.195933 6.087385 6.854890 3.448261 5.694942 2.176579 3.921118 1.095724 3.439072 2.180000 4.811720 6.143674 7.685953 7.301584 4.443381 6.138207 4.710477 8.300570 6.885779 6.229328 7.514614 7.683646 2.503050 5.016799 0.000000 6.595467 6.077241 4.975988 5.476628 5.209297 6.388399 6.476954 4.743205 6.976202 7.359761 7.553054 3.447263 5.101814 3.915906 2.174950 3.437976 1.095912 2.179399 4.613994 4.763916 7.320058 6.055915 6.114431 7.226583 5.596397 7.888049 6.379719 8.086756 8.388184 7.054319 5.012568 2.503983 4.346423 0.000000 4.171142 0.996241 2.392335 5.742999 4.330794 6.845078 6.096274 3.285467 8.233269 7.612940 8.473056 4.119491 1.963484 4.891589 4.700423 5.998448 5.841574 6.415814 6.093941 4.547395 6.864345 6.890691 5.835308 5.764744 3.391182 9.023533 8.557698 8.141242 9.546107 4.928925 4.918020 4.563543 6.751315 6.503070 0.000000 7.627211 6.806012 6.509427 6.156517 6.238599 7.319436 6.631621 5.473040 7.603384 7.313764 7.712889 3.939861 6.175658 3.442887 3.445128 2.181105 2.182220 1.095736 5.206865 6.212386 8.263042 7.335991 5.937475 7.479661 5.931925 8.636782 7.003592 7.741564 8.394190 8.261472 4.346993 4.349252 2.514383 2.513111 7.402907 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,11,16,17,10,9,14,15,7,6,12,4,8,5,13,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.3,15.3,18.1/rA:36OOO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s9s10;s8;s2s3s8;s12;s12;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s1;s14;s15;s16;s17;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5111571 0.3171559 0.2392229 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= 10440 NPrTT= 53082 LenC2= 9584 LenP2D= 31382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.59D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.644316819662 -806.651598157858 -0.007281338196 -806.888404173038 -0.236806015180 -806.847828913352 0.040575259686 -806.997813723887 -0.149984810535 -807.010619478418 -0.012805754532 -807.011183220830 -0.000563742411 -807.011365246994 -0.000182026165 -807.011372328336 -0.000007081342 -807.011194835820 0.000177492515 -807.011194882851 -0.000000047030 -807.011195314859 -0.000000432008 -807.011195408311 -0.000000093452 -807.011195442226 -0.000000033915 -807.011195444940 -0.000000002714 -807.011195445204 -0.000000000264 -807.011195445190 0.000000000014 -807.011195445 17 8.029478065271e+02 -4.522887594931e+03 1.592535906868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754374. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 2.84D+02 6.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.06D+02 2.30D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.38D-01 6.48D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.19D-04 8.03D-04. 67 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.69D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.96D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 7.29D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.943 5.630 168.981 0.194 1.868 156.702 222.626 17.954 295.593 -0.711 3.121 340.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2705.700S Sat Dec 9 00:04:18 2017 -18.80867 -18.76353 -18.76289 -10.03543 -9.95757 -9.92619 -9.92543 -9.91129 -9.91080 -9.91071 -9.91048 -9.90755 -9.90289 -9.89796 -9.89764 -9.89365 -9.89287 -9.89134 -1.01470 -0.93508 -0.92945 -0.78708 -0.75835 -0.73285 -0.68196 -0.67882 -0.66906 -0.65804 -0.60261 -0.56275 -0.55416 -0.55151 -0.53406 -0.50642 -0.47592 -0.46374 -0.45283 -0.44732 -0.42335 -0.41689 -0.41273 -0.40473 -0.40092 -0.39033 -0.38043 -0.37679 -0.36354 -0.35507 -0.34985 -0.34213 -0.33802 -0.33425 -0.32653 -0.32205 -0.30660 -0.30365 -0.29287 -0.28300 -0.27506 -0.27053 -0.26776 -0.23681 -0.23089 -0.22506 -0.22070 -0.20463 -0.05678 -0.04337 -0.03261 -0.00931 0.03605 0.04208 0.08273 0.08900 0.09420 0.09788 0.10674 0.11096 0.12088 0.12431 0.12693 0.13062 0.13325 0.14295 0.15301 0.15817 0.16281 0.16508 0.17414 0.17605 0.18304 0.18992 0.19370 0.20188 0.20512 0.21525 0.22184 0.22749 0.23482 0.24664 0.25904 0.27096 0.27446 0.28012 0.28344 0.29487 0.29620 0.30254 0.30935 0.32104 0.32562 0.32999 0.33430 0.34222 0.34891 0.35129 0.36055 0.36779 0.37352 0.37977 0.38595 0.39424 0.39702 0.40250 0.40795 0.41351 0.42188 0.43435 0.44522 0.44931 0.45519 0.46010 0.47490 0.48119 0.48534 0.50129 0.50547 0.51793 0.53771 0.54906 0.56360 0.57231 0.57669 0.59618 0.60707 0.61625 0.63962 0.64537 0.65315 0.66082 0.68140 0.68917 0.69784 0.70693 0.74204 0.75646 0.76651 0.77218 0.80792 0.83093 0.86144 0.88719 0.89454 0.89976 0.90507 0.91431 0.92313 0.93331 0.94430 0.97043 0.97932 0.99360 1.01400 1.03478 1.04071 1.06271 1.08066 1.10425 1.11156 1.12342 1.14014 1.15459 1.17739 1.19146 1.21052 1.21809 1.23924 1.24576 1.29461 1.33901 1.35207 1.39475 1.41995 1.50412 1.53816 1.62851 1.72403 1.73767 22.31199 22.41364 22.46797 22.53166 22.55294 22.56220 22.60516 22.63476 22.64844 22.67622 22.67815 22.68336 22.70220 22.73088 22.77914 41.45861 41.52149 41.55478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 -0.454310 -0.402731 -0.245879 -0.009363 -0.190216 -0.481749 -0.490167 -0.349565 -0.457083 -0.218968 -0.189648 0.468595 0.174202 -0.425834 -0.393575 -0.230099 -0.233016 -0.242763 0.243711 0.238921 0.205468 0.206855 0.219685 0.242472 0.283909 0.210569 0.214358 0.199750 0.203638 0.346318 0.233155 0.262289 0.227819 0.227087 0.376413 0.229754 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 O O O C C C C C C C C C C C C C C C -0.107993 -0.026318 -0.245879 0.234348 0.048705 -0.069427 -0.028010 -0.065656 -0.032156 -0.019218 0.013990 0.468595 0.174202 -0.192678 -0.131286 -0.002280 -0.005929 -0.013010 0.00000 -3.51842769e-01 5.43724400e-01 -1.47784471e-01 1.55943077e+02 5.62973254e+00 1.68980882e+02 1.93570158e-01 1.86846001e+00 1.56701573e+02 -14.5585 -7.8692 -0.0005 0.0004 0.0005 5.1500 29.2174 43.8240 53.1166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0235 43.7985 53.1047 58.1961 72.9453 99.9793 124.7542 139.0555 181.6937 192.1706 233.2482 242.3216 259.6643 280.5109 311.4304 332.4578 389.1718 404.8268 437.4049 479.7032 494.4614 511.4686 559.5343 590.2247 616.8496 626.3703 644.2968 679.9074 703.1082 708.2228 738.8812 767.8219 798.9005 843.9494 856.2709 876.2133 894.6008 901.2038 923.0750 933.2763 946.8355 954.1531 973.7635 978.5620 990.1322 997.0568 1012.2925 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