Gaussian 09 GINC-KIMIK2080 CBGUSER 000078670 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17576.inp" -scrdir="/scratch/" chk=000078670.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078670 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 26 6 7 9 4 5 8 6 15 16 7 17 18 19 20 21 22 10 11 23 24 25 12 27 13 28 14 29 14 30 31 1.4354 0.9703 1.4668 1.4664 1.4626 1.545 1.5462 1.5296 1.5332 1.0982 1.0977 1.5341 1.0969 1.0986 1.0973 1.0972 1.0972 1.0976 1.3942 1.3941 1.0961 1.0958 1.0957 1.3949 1.084 1.3949 1.0862 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 7 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 10 2 2 2 23 23 24 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 9 9 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 11 23 24 25 24 25 25 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 109.1792 111.1133 110.53 110.5323 107.7729 109.4234 105.4254 108.5838 114.9521 110.5196 113.0638 110.3948 110.3239 107.2942 107.7207 107.8472 113.265 110.8694 109.6281 107.0636 108.7911 106.9959 110.7914 111.3035 109.5689 110.4075 107.7969 106.8278 111.5688 109.5522 111.0475 107.7526 110.0175 106.7282 119.9471 119.9482 120.1048 112.2165 110.5686 110.5674 108.3512 108.3488 106.5887 119.9472 123.0934 116.9571 119.948 121.3431 118.7042 119.9986 120.0439 119.9573 119.9975 120.0135 119.9888 120.0039 119.9999 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 8 4 19 20 4 19 20 5 21 22 5 21 22 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 63.2362 -54.661 -173.5336 59.8747 -63.3827 178.6872 -177.0272 59.7154 -58.2147 -58.9585 -178.1885 64.1695 177.9447 58.7147 -58.9273 -61.6475 177.2543 59.4469 61.7874 -59.3108 -177.1182 -68.4336 171.3665 52.2628 50.0037 -70.1962 170.7001 174.3589 54.159 -64.9447 68.5918 -51.7892 -169.6999 -48.797 -169.178 72.9113 -175.7427 63.8763 -54.0344 -118.5411 61.4818 -0.0101 -179.9872 123.3198 -56.6573 -56.5644 67.2084 -176.4428 65.3915 -170.8356 -54.4868 -178.7296 -54.9568 61.3921 54.3714 174.6639 -69.3412 176.8915 -62.8161 53.1789 -67.8047 52.4878 168.4827 -179.978 0.5826 -0.0009 -179.4403 179.978 -0.8203 0.0009 179.2026 -0.0018 -179.8622 179.4713 -0.3891 0.0018 179.8063 -179.2209 0.5836 0.0045 -179.9222 179.865 -0.0617 -0.0045 179.9222 -179.809 0.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6582 LenP2D= 22384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.24D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00523 0.00598 0.00862 0.01029 0.01146 0.01694 0.01928 0.01980 0.02135 0.02158 0.02158 0.02160 0.02168 0.02205 0.02274 0.02325 0.03504 0.04010 0.04305 0.04967 0.05030 0.05392 0.05836 0.05898 0.07089 0.07148 0.07229 0.07509 0.08079 0.08197 0.08584 0.09003 0.09267 0.09463 0.09959 0.12196 0.13463 0.15209 0.15482 0.15967 0.15988 0.15999 0.16001 0.16008 0.16020 0.16258 0.16344 0.17161 0.18264 0.20072 0.21885 0.22035 0.23479 0.25519 0.27348 0.27817 0.28789 0.29078 0.31745 0.33617 0.33883 0.33961 0.33972 0.33992 0.34023 0.34047 0.34102 0.34132 0.34161 0.34409 0.34719 0.35152 0.35261 0.35265 0.35336 0.35527 0.35741 0.36626 0.38277 0.42459 0.42890 0.46225 0.46483 0.47540 0.48807 0.53030 RFO step: Lambda=-3.89396803D-08. 1 2 0.00029384 0.00000013 0.00000057 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.80516 1.87199 2.79748 2.79757 2.78871 2.94290 2.94091 2.89625 2.91366 2.08769 2.08898 2.91372 2.08898 2.08735 2.13052 2.08930 2.08928 2.13081 2.68226 2.67689 2.11709 2.08739 2.08739 2.66826 2.07324 2.67167 2.06460 2.67291 2.07125 2.67061 2.07161 2.07109 1.88995 1.93935 1.96095 1.96064 1.90781 1.90854 1.85338 1.90409 1.94116 1.94790 1.95523 1.90703 1.89636 1.89510 1.92287 1.88598 1.95582 1.89679 1.90745 1.92338 1.89209 1.88708 1.94097 1.93940 1.89750 1.91884 1.90992 1.85494 1.94013 1.89831 1.93937 1.90943 1.92112 1.85315 2.09622 2.11428 2.07265 1.97676 1.91533 1.91500 1.88452 1.88424 1.88555 2.10770 2.09849 2.07699 2.10304 2.06870 2.11145 2.09757 2.08981 2.09581 2.10244 2.08742 2.09332 2.08297 2.09888 2.10133 1.05773 -1.02570 -3.12978 1.03899 -1.10471 -3.14023 -3.03074 1.10874 -0.92678 -1.03917 3.14067 1.10685 3.03039 0.92705 -1.10677 -1.09892 3.07698 1.00777 1.10307 -1.00422 -3.07343 -1.19191 2.99049 0.93653 0.89427 -1.20652 3.02271 3.05035 0.94957 -1.10439 1.19050 -0.93927 -2.99502 -0.89523 -3.02500 1.20244 -3.04731 1.10611 -0.94964 3.11650 -0.03336 -1.09282 2.04050 1.03806 -2.11180 -0.97849 1.17699 -3.07511 1.12923 -2.99848 -0.96740 -3.09170 -0.93622 1.09486 0.97993 3.07670 -1.17655 3.09444 -1.09198 0.93796 -1.12666 0.97011 3.00005 3.13408 -0.00755 0.00056 -3.14108 -3.13326 0.00908 0.00017 -3.14067 -0.00106 3.14055 3.14057 -0.00100 -0.00041 3.14103 3.14041 -0.00134 0.00081 -3.14097 -3.14079 0.00061 -0.00008 -3.14149 -3.14152 0.00026 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00009 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00008 -0.00009 0.00008 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0.00007 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00005 -0.00004 -0.00005 0.00000 -0.00004 0.00015 -0.00002 0.00007 -0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00008 -0.00009 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00145 -0.00125 -0.00126 -0.00012 -0.00016 -0.00004 -0.00018 -0.00022 -0.00010 -0.00006 -0.00003 -0.00010 -0.00002 0.00000 -0.00007 -0.00007 -0.00006 -0.00006 -0.00013 -0.00012 -0.00012 0.00024 0.00020 0.00028 -0.00008 -0.00012 -0.00005 0.00013 0.00009 0.00017 -0.00036 -0.00025 -0.00020 -0.00009 0.00002 0.00007 -0.00037 -0.00026 -0.00021 -0.00035 -0.00036 -0.00036 -0.00037 -0.00018 -0.00019 0.00017 0.00020 0.00012 0.00020 0.00023 0.00015 0.00018 0.00020 0.00013 0.00018 0.00013 0.00021 0.00007 0.00002 0.00010 0.00011 0.00006 0.00013 0.00000 0.00017 0.00001 0.00017 -0.00003 -0.00009 -0.00004 -0.00010 0.00003 0.00011 -0.00013 -0.00005 0.00003 -0.00001 0.00009 0.00005 -0.00004 -0.00003 -0.00012 -0.00010 0.00001 0.00000 0.00005 0.00004 2.80520 1.87199 2.79745 2.79756 2.78870 2.94294 2.94082 2.89630 2.91369 2.08767 2.08899 2.91368 2.08899 2.08734 2.13057 2.08929 2.08930 2.13077 2.68236 2.67681 2.11709 2.08739 2.08739 2.66823 2.07322 2.67173 2.06460 2.67295 2.07125 2.67055 2.07161 2.07109 1.88996 1.93932 1.96096 1.96060 1.90769 1.90834 1.85345 1.90409 1.94134 1.94797 1.95525 1.90704 1.89633 1.89512 1.92291 1.88594 1.95578 1.89674 1.90745 1.92334 1.89224 1.88706 1.94104 1.93937 1.89749 1.91885 1.90996 1.85485 1.94014 1.89827 1.93937 1.90942 1.92109 1.85323 2.09613 2.11438 2.07265 1.97675 1.91533 1.91501 1.88451 1.88425 1.88553 2.10771 2.09846 2.07702 2.10303 2.06868 2.11147 2.09755 2.08986 2.09578 2.10245 2.08743 2.09331 2.08298 2.09889 2.10131 1.05628 -1.02695 -3.13105 1.03887 -1.10487 -3.14028 -3.03092 1.10852 -0.92689 -1.03923 3.14064 1.10674 3.03037 0.92705 -1.10684 -1.09899 3.07692 1.00772 1.10294 -1.00434 -3.07354 -1.19167 2.99069 0.93681 0.89418 -1.20664 3.02267 3.05048 0.94966 -1.10422 1.19014 -0.93952 -2.99522 -0.89532 -3.02497 1.20252 -3.04768 1.10585 -0.94985 3.11615 -0.03372 -1.09318 2.04014 1.03788 -2.11199 -0.97832 1.17719 -3.07499 1.12943 -2.99825 -0.96724 -3.09152 -0.93602 1.09499 0.98011 3.07683 -1.17633 3.09451 -1.09196 0.93806 -1.12655 0.97016 3.00018 3.13408 -0.00739 0.00057 -3.14090 -3.13329 0.00899 0.00013 -3.14076 -0.00103 3.14065 3.14045 -0.00106 -0.00038 3.14102 3.14050 -0.00129 0.00077 -3.14100 -3.14091 0.00051 -0.00007 -3.14149 -3.14147 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.001852 0.000294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.321436e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 26 6 7 9 4 5 8 6 15 16 7 17 18 19 20 21 22 10 11 23 24 25 12 27 13 28 14 29 14 30 31 1.4844 0.9906 1.4804 1.4804 1.4757 1.5573 1.5563 1.5326 1.5418 1.1048 1.1054 1.5419 1.1054 1.1046 1.1274 1.1056 1.1056 1.1276 1.4194 1.4165 1.1203 1.1046 1.1046 1.412 1.0971 1.4138 1.0925 1.4144 1.0961 1.4132 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 7 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 10 2 2 2 23 23 24 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 9 9 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 11 23 24 25 24 25 25 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 108.2863 111.1168 112.3539 112.3364 109.3096 109.3515 106.1909 109.0964 111.2202 111.6063 112.0267 109.2649 108.6535 108.581 110.1724 108.0589 112.0601 108.6781 109.2889 110.2018 108.4089 108.1214 111.2097 111.1192 108.7189 109.9413 109.4306 106.28 111.1612 108.765 111.1179 109.4022 110.0723 106.1775 120.1045 121.1395 118.7543 113.2599 109.7402 109.7212 107.9749 107.959 108.0338 120.7623 120.2348 119.0029 120.495 118.528 120.9769 120.1818 119.7372 120.081 120.4611 119.6005 119.9384 119.3455 120.2571 120.3974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 8 4 19 20 4 19 20 5 21 22 5 21 22 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 60.6036 -58.7682 -179.3234 59.5298 -63.2951 -179.9222 -173.6489 63.5263 -53.1008 -59.5403 179.947 63.4176 173.6287 53.1161 -63.4134 -62.9633 176.2983 57.7411 63.2011 -57.5373 -176.0945 -68.2916 171.3422 53.6595 51.2376 -69.1285 173.1887 174.7723 54.4061 -63.2766 68.2105 -53.8163 -171.6018 -51.2928 -173.3196 68.8949 -174.5979 63.3752 -54.4103 178.5624 -1.9113 -62.6141 116.9122 59.4764 -120.9973 -56.0632 67.4366 -176.1908 64.6999 -171.8002 -55.4277 -177.1413 -53.6415 62.7311 56.146 176.2818 -67.4111 177.2984 -62.5659 53.7413 -64.5528 55.5829 171.8901 179.5696 -0.4328 0.032 -179.9704 -179.5226 0.5204 0.01 -179.947 -0.0607 179.9401 179.9417 -0.0575 -0.0235 179.9676 179.9324 -0.0765 0.0466 -179.9641 -179.9542 0.0351 -0.0048 -179.9942 -179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612100 0.000000 1.435423 2.970524 0.000000 2.408623 2.469562 1.545026 0.000000 2.434595 2.481504 1.546185 2.510066 0.000000 3.019434 1.466784 2.567847 1.533206 2.905426 0.000000 3.056195 1.466388 2.572565 2.899195 1.534131 2.418946 0.000000 2.359695 4.361191 1.529612 2.592446 2.527536 3.949232 3.910570 0.000000 4.736045 1.462631 4.346745 3.771269 3.779702 2.407384 2.407091 5.791046 0.000000 3.430715 5.014479 2.532308 2.883822 3.624580 4.408117 4.904867 1.394179 6.452855 0.000000 2.928508 5.309254 2.532258 3.883925 3.048367 5.096046 4.520653 1.394103 6.691189 2.415997 0.000000 4.581548 6.361015 3.816688 4.276595 4.775246 5.801884 6.163422 2.414750 7.810961 1.394876 2.789763 0.000000 4.218634 6.595879 3.816646 5.005761 4.354064 6.340346 5.862277 2.414694 8.008977 2.789742 1.394876 2.415997 0.000000 4.899340 7.045715 4.317837 5.163252 5.070775 6.636660 6.568222 2.788225 8.500732 2.415916 2.415982 1.394802 1.394895 0.000000 3.362697 2.729171 2.185353 1.098209 2.836200 2.134920 3.327183 2.816304 4.049174 2.745587 4.148722 4.054156 5.109772 5.071618 0.000000 2.606953 3.397473 2.184041 1.097660 3.469367 2.140111 3.877222 2.895972 4.542406 2.894305 4.207656 4.206756 5.198472 5.198033 1.774773 0.000000 2.644882 3.398746 2.191408 3.470651 1.096906 3.869959 2.131745 2.815322 4.535579 4.102567 2.806987 5.069470 4.092381 5.065328 3.866900 4.317488 0.000000 3.374068 2.785790 2.176906 2.849819 1.098636 3.374220 2.155549 2.718672 4.104791 3.546640 3.260615 4.584344 4.366819 4.925564 2.739893 3.868340 1.764855 0.000000 2.777379 2.127176 2.881249 2.174380 3.332786 1.097258 2.718966 4.322678 2.676862 4.922848 5.348169 6.302802 6.640311 7.046561 3.051892 2.445020 4.102487 4.056833 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 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AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650882 0.000000 1.484424 2.974485 0.000000 2.481449 2.494049 1.557315 0.000000 2.481223 2.493391 1.556262 2.536332 0.000000 3.069579 1.480365 2.569734 1.541840 2.927127 0.000000 3.069229 1.480408 2.569394 2.927935 1.541876 2.441759 0.000000 2.412720 4.358932 1.532627 2.549899 2.554891 3.922877 3.926233 0.000000 4.824603 1.475720 4.385921 3.819086 3.818486 2.455800 2.455584 5.817038 0.000000 3.755978 4.800694 2.558493 3.140316 3.120194 4.541466 4.528539 1.419391 6.268673 0.000000 2.687894 5.541570 2.569232 3.629485 3.664145 4.961700 4.986164 1.416550 6.951197 2.440438 0.000000 4.867712 6.209371 3.862312 4.447431 4.441195 5.905694 5.901549 2.461408 7.674331 1.411984 2.823171 0.000000 4.099498 6.798644 3.868536 4.804615 4.838627 6.234544 6.259847 2.457234 8.241754 2.816921 1.413787 2.440720 0.000000 5.011529 7.089590 4.381625 5.145175 5.162139 6.641258 6.654115 2.849075 8.564649 2.449996 2.453934 1.414442 1.413228 0.000000 3.429275 2.769142 2.186550 1.104759 2.840262 2.164094 3.358394 2.743665 4.092872 2.790727 4.001367 4.055395 4.965973 4.996193 0.000000 2.662507 3.447694 2.179095 1.105438 3.489279 2.185127 3.914203 2.805652 4.631808 3.501918 3.551503 4.615913 4.652578 5.106015 1.788755 0.000000 2.663987 3.447540 2.178494 3.489825 1.105438 3.914504 2.185534 2.813090 4.631809 3.469921 3.611735 4.604283 4.711868 5.134093 3.854299 4.319221 0.000000 3.429325 2.764449 2.185804 2.838248 1.104580 3.354045 2.161749 2.750622 4.088171 2.768883 4.037291 4.050900 5.003962 5.017886 2.697234 3.852992 1.789318 0.000000 2.801868 2.159926 2.887102 2.198656 3.371973 1.127425 2.750254 4.308784 2.771460 5.194779 5.099373 6.526978 6.451292 7.073032 3.099643 2.494165 4.166880 4.067066 0.000000 4.065185 2.112907 3.520434 2.175733 3.925846 1.105610 3.392008 4.716337 2.643103 5.162401 5.768155 6.469143 6.962019 7.271394 2.461644 2.533846 4.960844 4.170632 1.786707 0.000000 4.064371 2.113528 3.519645 3.926798 2.175390 3.392374 1.105601 4.720638 2.643662 5.142283 5.803842 6.462059 7.000436 7.291014 4.175600 4.960869 2.532791 2.459442 3.748128 4.211963 0.000000 2.803710 2.160062 2.888851 3.374154 2.200496 2.751325 1.127575 4.314038 2.770322 5.184607 5.126649 6.524805 6.479200 7.087737 4.071980 4.167449 2.497432 3.099307 2.578301 3.748562 1.785621 0.000000 4.791683 2.176838 4.700225 4.247040 4.247917 2.794439 2.796016 6.212716 1.120316 6.872394 7.192311 8.283331 8.551209 9.039285 4.757145 4.920092 4.922735 4.754274 2.639589 3.061604 3.064913 2.640208 0.000000 5.499090 2.121092 4.974614 4.608000 4.085256 3.407832 2.691221 6.339522 1.104601 6.673606 7.521500 8.056496 8.772356 9.014796 4.752880 5.526532 4.775994 4.209508 3.785638 3.646898 2.401299 3.115920 1.799733 0.000000 5.500581 2.120850 4.975291 4.086515 4.606891 2.692810 3.407439 6.338280 1.104597 6.679662 7.510323 8.058296 8.759628 9.007842 4.213803 4.777708 5.525994 4.746542 3.119912 2.402313 3.646448 3.785497 1.799548 1.787661 0.000000 0.990615 3.210061 2.026725 2.650418 2.636082 2.693767 2.679933 3.280180 4.171135 4.532493 3.677833 5.738232 5.089959 5.974654 3.682569 2.923996 2.904062 3.670875 2.163056 3.705722 3.688182 2.146945 3.972969 4.882740 4.889977 0.000000 4.181205 4.296462 2.766532 3.017052 2.966845 4.237457 4.203840 2.187829 5.711848 1.097112 3.440182 2.167840 3.913925 3.436751 2.361229 3.605545 3.532374 2.293845 5.075109 4.752808 4.700652 5.046974 6.454551 6.032382 6.048733 4.786664 0.000000 2.249666 5.637387 2.753490 3.846261 3.893335 4.978223 5.013157 2.162988 6.949209 3.424776 1.092538 3.915630 2.186878 3.448669 4.473927 3.666852 3.751340 4.519105 4.870106 5.837036 5.887820 4.909974 7.018424 7.575887 7.560108 3.194148 4.336721 0.000000 5.860568 6.767874 4.732651 5.156005 5.138539 6.563229 6.550498 3.450529 8.196273 2.174936 3.919205 1.096058 3.436607 2.180848 4.566539 5.378907 5.348671 4.548133 7.298140 7.027651 7.006610 7.287687 8.907560 8.503509 8.509903 6.685988 2.487605 5.011629 0.000000 4.700561 7.711995 4.743036 5.699225 5.743547 7.085425 7.119724 3.446195 9.126189 3.913152 2.175237 3.436018 1.096247 2.178378 5.957380 5.435790 5.514547 6.005533 7.178765 7.822623 7.875495 7.216618 9.349060 9.684553 9.666817 5.676476 5.010170 2.517653 4.345725 0.000000 6.071270 8.161652 5.477589 6.203139 6.221879 7.712138 7.726845 3.945047 9.637348 3.443957 3.448089 2.182664 2.183071 1.095972 5.999402 6.115199 6.146433 6.023245 8.151922 8.305393 8.328292 8.168554 10.129984 10.069414 10.061075 7.043578 4.340318 4.357882 2.516053 2.514891 0.000000 1.8269269 0.3619375 0.3437440 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6569 LenP2D= 22313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.347235110919 -596.433586752371 -0.086351641453 -596.609069056899 -0.175482304528 -596.614942001384 -0.005872944485 -596.619012033293 -0.004070031910 -596.619117433524 -0.000105400230 -596.619138634248 -0.000021200725 -596.619141419878 -0.000002785629 -596.619210718518 -0.000069298640 -596.619211005822 -0.000000287304 -596.619210978884 0.000000026938 -596.619211075096 -0.000000096212 -596.619211078170 -0.000000003074 -596.619211078303 -0.000000000133 -596.619211078323 -0.000000000019 -596.619211078319 0.000000000004 -596.619211078 16 5.943439008525e+02 -3.210703173531e+03 1.108712129884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.69779317e-01 -3.31780881e-02 -2.14253899e-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 8 7 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 0.017071102 -0.011551449 0.026155607 -0.004448194 0.001881681 -0.005003692 -0.002566714 0.005340507 -0.016071523 0.001221657 0.004743287 -0.005241474 -0.002799119 -0.001611472 -0.006677681 0.010641200 0.003407950 -0.011114353 0.009290900 0.005411822 -0.010782458 -0.027315059 0.008210867 0.002715627 -0.003291310 0.004038481 -0.010587748 0.005477952 0.010044226 -0.002346034 0.002484903 -0.011211739 0.001274989 0.006413595 0.007272943 -0.002241703 0.004492192 -0.008815142 0.000714160 0.013603234 0.002070325 -0.002861641 0.000648536 0.001470420 -0.004803264 0.005142302 0.001611459 0.004136893 0.005981001 -0.003942545 0.002392724 0.000700065 0.002747018 -0.003787209 -0.004236169 -0.005552291 0.016424971 -0.004132089 0.003708934 -0.000690964 -0.004075947 -0.002522532 -0.003294665 -0.004553406 -0.008186693 0.015643299 -0.006173389 -0.005462722 0.012716447 -0.001132824 -0.004703111 -0.003903125 -0.001472114 0.006108106 0.000461573 -0.018181333 -0.004122883 0.005878605 -0.007350239 0.002646223 0.000926149 -0.004975094 -0.003747147 0.002291450 0.002949708 0.005919379 -0.001287194 0.003719976 -0.005552842 0.000224983 0.006864677 0.000348940 -0.001262750 0.027315059 0.007665649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.631658561215 -596.631904049393 -0.000245488179 -596.631904729846 -0.000000680452 -596.631793277015 0.000111452831 -596.631792954709 0.000000322306 -596.631793619232 -0.000000664523 -596.631793646212 -0.000000026981 -596.631793666039 -0.000000019827 -596.631793666626 -0.000000000587 -596.631793666649 -0.000000000024 -596.631793666659 -0.000000000009 -596.631793667 11 5.935238354541e+02 -3.191650159732e+03 1.099727817375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 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 -18.754740 -13.994350 -9.960843 -9.925321 -9.924924 -9.915010 -9.905845 -9.899247 -9.898346 -9.897635 -9.896726 -9.894277 -9.893951 -9.890381 -0.926221 -0.846618 -0.769392 -0.720934 -0.687377 -0.671216 -0.664461 -0.621217 -0.571346 -0.566421 -0.538985 -0.519596 -0.491180 -0.461831 -0.446095 -0.424259 -0.419086 -0.406827 -0.396891 -0.391615 -0.385133 -0.376594 -0.362698 -0.354434 -0.349815 -0.335268 -0.322729 -0.315048 -0.313037 -0.308317 -0.298548 -0.289118 -0.283010 -0.264785 -0.221836 -0.215833 -0.207949 -0.169836 -0.030573 -0.026651 0.031632 0.078198 0.091949 0.095495 0.101216 0.102807 0.112602 0.117367 0.130426 0.133170 0.138306 0.140300 0.148680 0.153799 0.158343 0.168191 0.173427 0.179212 0.189666 0.191920 0.204376 0.208001 0.215662 0.218376 0.224977 0.233030 0.238211 0.239275 0.245420 0.273873 0.277103 0.287901 0.295873 0.306279 0.312273 0.318298 0.326277 0.339069 0.340322 0.350519 0.352379 0.365196 0.373398 0.380352 0.385374 0.389829 0.408455 0.413726 0.418167 0.428704 0.432197 0.437455 0.448944 0.476963 0.478316 0.492954 0.500203 0.511253 0.547868 0.550910 0.580225 0.586242 0.612835 0.620464 0.621940 0.635704 0.640706 0.675933 0.714870 0.739045 0.797906 0.803595 0.825851 0.844243 0.846127 0.868074 0.909699 0.921953 0.943028 0.950967 0.955888 0.972512 0.999854 1.001729 1.025173 1.052562 1.057590 1.058304 1.072552 1.115889 1.136149 1.148845 1.159426 1.173187 1.192401 1.206792 1.222865 1.235860 1.283430 1.317249 1.366839 1.413961 1.472520 1.505625 1.532859 1.796947 22.336157 22.503911 22.560410 22.567198 22.581252 22.601273 22.636970 22.672297 22.679366 22.693842 22.705450 22.790280 31.529684 41.569615 29.117543 22.049393 15.960283 15.958164 15.958186 15.957472 15.954018 15.955605 15.954596 15.956137 15.955958 15.955817 15.955846 15.954545 2.458182 1.746874 1.510639 1.569376 1.433309 1.552608 1.608711 1.572358 1.399134 1.546667 1.434491 1.472710 1.487954 1.032821 1.244213 1.312219 1.123767 1.218148 1.130946 1.331652 1.216676 1.441549 1.220508 1.190080 1.193503 1.127388 1.396326 1.105269 1.397910 1.111723 1.560138 1.366288 1.598071 1.788984 1.829271 1.255672 1.480964 1.651252 1.404286 1.419694 1.443678 1.163572 1.365542 1.446781 1.636050 1.397316 1.309286 1.206468 1.187145 1.365188 1.120374 1.127236 1.209861 1.441285 1.491640 1.300969 1.224062 1.295585 1.222185 1.456800 1.228826 1.743131 1.132070 1.250201 1.304945 1.462783 1.228917 1.408654 1.185440 1.346058 1.493367 1.427622 1.439676 1.516134 2.110818 1.638475 1.356644 2.002507 2.087434 1.429335 2.043072 1.439794 1.994752 1.823524 1.453401 1.857899 1.903943 1.652351 1.988095 2.251476 1.958134 2.116331 2.009238 1.822500 2.300897 2.184139 1.569227 2.283409 1.905759 1.822294 2.300872 2.069059 1.910124 2.586246 1.950314 2.192305 2.924692 2.060013 2.217775 2.854805 2.343975 2.661116 2.481741 2.929859 2.781945 2.421165 2.924298 2.967174 2.949880 2.972280 3.007938 2.856782 2.890998 3.160916 2.676400 2.810077 2.764659 2.903804 2.972722 2.752094 2.603528 2.572744 2.630886 2.669138 2.661651 2.798429 2.650032 2.751434 2.774074 2.837421 2.820951 3.165939 2.873577 3.060075 3.915938 5.152663 57.408813 57.404390 57.402080 57.406201 57.413603 57.402793 57.398559 57.389374 57.390284 57.394725 57.388920 57.381942 80.073496 105.844379 5.935238354541D+02 PT3532.300S 2017-06-12T14:28:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N 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 -0.438650 -0.012326 0.157230 -0.485993 -0.490726 -0.460236 -0.437649 0.495001 -0.635650 -0.426503 -0.364190 -0.262662 -0.259389 -0.241674 0.208609 0.223389 0.218672 0.236225 0.177143 0.234768 0.235892 0.172353 0.189939 0.231036 0.230929 0.318841 0.252687 0.245207 0.228074 0.228532 0.231121 0.00000 -9.91501 -9.90585 -9.89925 -9.89835 -9.89763 -9.89673 -9.89428 -9.89395 -9.89038 -0.92622 -0.84662 -0.76939 -0.72093 -0.68738 -0.67122 -0.66446 -0.62122 -0.57135 -0.56642 -0.53899 -0.51960 -0.49118 -0.46183 -0.44610 -0.42426 -0.41909 -0.40683 -0.39689 -0.39162 -0.38513 -0.37659 -0.36270 -0.35443 -0.34981 -0.33527 -0.32273 -0.31505 -0.31304 -0.30832 -0.29855 -0.28912 -0.28301 -0.26478 -0.22184 -0.21583 -0.20795 -0.16984 -0.03057 -0.02665 0.03163 0.07820 0.09195 0.09549 0.10122 0.10281 0.11260 0.11737 0.13043 0.13317 0.13831 0.14030 0.14868 0.15380 0.15834 0.16819 0.17343 0.17921 0.18967 0.19192 0.20438 0.20800 0.21566 0.21838 0.22498 0.23303 0.23821 0.23928 0.24542 0.27387 0.27710 0.28790 0.29587 0.30628 0.31227 0.31830 0.32628 0.33907 0.34032 0.35052 0.35238 0.36520 0.37340 0.38035 0.38537 0.38983 0.40846 0.41373 0.41817 0.42870 0.43220 0.43746 0.44894 0.47696 0.47832 0.49295 0.50020 0.51125 0.54787 0.55091 0.58022 0.58624 0.61284 0.62046 0.62194 0.63570 0.64071 0.67593 0.71487 0.73904 0.79791 0.80359 0.82585 0.84424 0.84613 0.86807 0.90970 0.92195 0.94303 0.95097 0.95589 0.97251 0.99985 1.00173 1.02517 1.05256 1.05759 1.05830 1.07255 1.11589 1.13615 1.14884 1.15943 1.17319 1.19240 1.20679 1.22286 1.23586 1.28343 1.31725 1.36684 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85942 0.94196 0.93508 1.07098 1.21181 1.15398 0.30829 0.45402 0.41486 1.15940 0.83090 0.83382 0.73259 0.92185 1.01777 1.07085 0.07202 0.16724 0.22612 1.17449 0.81381 0.73977 0.54916 0.90418 0.81387 0.78055 0.07102 -0.00367 -0.00945 1.17428 0.81412 0.72421 0.63576 0.85939 0.87537 0.93330 0.05907 0.13690 0.24179 1.17428 0.81412 0.72408 0.63603 0.85755 0.92764 0.88385 0.05551 0.23425 0.14780 1.17435 0.81418 0.72977 0.63711 0.88289 0.92166 0.82131 0.08839 0.24073 0.11019 1.17435 0.81418 0.72961 0.63785 0.88735 0.81020 0.92815 0.09482 0.08952 0.25558 1.17440 0.81384 0.75401 0.43414 0.89588 0.82751 0.86122 -0.18156 0.05321 -0.04149 1.17429 0.81431 0.73554 0.68342 0.79149 0.94389 0.94107 0.08449 0.22611 0.22376 1.17437 0.81402 0.75007 0.53944 0.92685 0.82893 0.86277 0.11155 0.21120 0.18178 1.17439 0.81402 0.75210 0.56583 0.91305 0.82662 0.87232 0.01241 0.23896 0.24136 1.17441 0.81412 0.75369 0.53055 0.91511 0.82526 0.86485 -0.00098 0.20256 0.17729 1.17442 0.81413 0.75431 0.52534 0.92565 0.81952 0.85763 0.05648 0.17021 0.12038 1.17442 0.81417 0.75467 0.53446 0.93434 0.81721 0.85153 0.13531 0.14402 0.08424 0.51288 0.26700 0.51020 0.26062 0.51016 0.26020 0.51304 0.26903 0.51007 0.32403 0.51585 0.25471 0.51584 0.25421 0.51016 0.32498 0.50853 0.30474 0.51314 0.25995 0.51314 0.25967 0.48797 0.18544 0.51740 0.25665 0.51144 0.19741 0.51670 0.26115 0.51648 0.26111 0.51627 0.25842 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 O N 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 -0.482753 -0.032565 0.166265 -0.454192 -0.455125 -0.420582 -0.421604 0.408846 -0.618371 -0.400982 -0.411040 -0.256865 -0.218075 -0.244368 0.220126 0.229185 0.229637 0.217932 0.165895 0.229443 0.229947 0.164861 0.186727 0.226912 0.227188 0.326586 0.225954 0.291151 0.222149 0.222407 0.225311 0.00000 -8.97352303e-01 1.48250142e-01 -1.45868235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2808 0.3768 -0.3708 2.3413 -73.5893 -85.5709 -84.7379 2.1582 -2.6051 -0.6040 7.7100 -4.2715 -3.4385 2.1582 -2.6051 -0.6040 32.0842 11.4858 -1.1234 2.3495 -1.4464 4.5649 8.4910 3.5378 0.6865 -14.0629 -3344.0950 -464.0177 -496.0902 26.8863 11.0025 33.2578 40.2505 2.0286 30.6183 -681.4404 -672.7915 -148.5360 -17.8443 -9.3871 32.3516 0 -596.6317937 6.828E-9 2.105E-5 5.7322312,-3.1757696,-2.5564616,1.6045666,-1.9368233,-0.4490783 C01 [X(C12H17N1O1)] -0.8973523 0.1482501 -0.1458682 @ -0.000032013 -0.000051160 -0.000031592 -0.000003314 0.000017887 0.000018186 0.000024620 0.000041524 -0.000054320 -0.000026804 -0.000013897 0.000016911 -0.000021098 0.000017362 0.000015138 0.000005519 -0.000002373 -0.000027216 0.000001475 -0.000015085 0.000016607 0.000030830 -0.000060041 0.000061409 0.000002566 0.000005530 0.000007379 0.000031363 0.000025166 -0.000043983 -0.000041400 0.000001678 -0.000029816 -0.000034622 0.000012068 -0.000012692 0.000035782 0.000005842 -0.000035421 0.000001892 -0.000027678 0.000030349 0.000001271 -0.000003047 0.000024351 0.000012681 -0.000011052 0.000014052 -0.000003582 0.000004272 -0.000015332 0.000008858 0.000009302 0.000004722 -0.000007788 -0.000012991 0.000018101 0.000000001 -0.000010272 0.000020109 -0.000005594 0.000024920 -0.000016764 0.000007794 0.000017789 -0.000014532 0.000000876 0.000003380 0.000000490 -0.000002036 0.000020964 0.000004820 0.000000739 0.000009132 0.000014452 -0.000000533 0.000010474 0.000006767 0.000004547 0.000009882 0.000020589 -0.000002919 -0.000013105 -0.000011662 0.000008144 0.000009489 0.000013616 0.000000671 -0.000017622 -0.000013107 0.000002075 -0.000008338 -0.000001611 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078670 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1309.inp" -scrdir="/scratch/" chk=000078670-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078670 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000445 0.000093 0.074698 0.026686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.7667502566 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650881 0.000000 1.484424 2.974486 0.000000 2.481448 2.494049 1.557315 0.000000 2.481222 2.493391 1.556262 2.536332 0.000000 3.069579 1.480365 2.569735 1.541840 2.927127 0.000000 3.069229 1.480409 2.569394 2.927935 1.541876 2.441759 0.000000 2.412719 4.358932 1.532627 2.549898 2.554891 3.922877 3.926233 0.000000 4.824604 1.475720 4.385922 3.819086 3.818486 2.455801 2.455585 5.817037 0.000000 3.755977 4.800694 2.558492 3.140316 3.120194 4.541466 4.528539 1.419390 6.268673 0.000000 2.687894 5.541570 2.569232 3.629485 3.664145 4.961701 4.986164 1.416550 6.951197 2.440437 0.000000 4.867711 6.209371 3.862312 4.447431 4.441195 5.905694 5.901549 2.461408 7.674331 1.411983 2.823170 0.000000 4.099497 6.798644 3.868536 4.804615 4.838627 6.234544 6.259847 2.457235 8.241754 2.816921 1.413786 2.440720 0.000000 5.011528 7.089589 4.381624 5.145175 5.162139 6.641258 6.654115 2.849075 8.564648 2.449995 2.453933 1.414442 1.413228 0.000000 3.429274 2.769142 2.186550 1.104759 2.840261 2.164094 3.358395 2.743664 4.092872 2.790727 4.001367 4.055395 4.965972 4.996192 0.000000 2.662507 3.447693 2.179096 1.105438 3.489278 2.185127 3.914203 2.805652 4.631808 3.501918 3.551504 4.615913 4.652578 5.106014 1.788754 0.000000 2.663986 3.447540 2.178494 3.489825 1.105438 3.914504 2.185533 2.813090 4.631809 3.469921 3.611735 4.604283 4.711868 5.134093 3.854298 4.319221 0.000000 3.429324 2.764450 2.185804 2.838248 1.104580 3.354045 2.161749 2.750621 4.088171 2.768883 4.037291 4.050900 5.003961 5.017885 2.697234 3.852992 1.789318 0.000000 2.801868 2.159925 2.887102 2.198655 3.371973 1.127424 2.750254 4.308783 2.771460 5.194778 5.099373 6.526977 6.451292 7.073031 3.099642 2.494165 4.166880 4.067066 0.000000 4.065185 2.112907 3.520434 2.175733 3.925846 1.105609 3.392008 4.716336 2.643103 5.162401 5.768155 6.469143 6.962019 7.271393 2.461644 2.533846 4.960844 4.170632 1.786707 0.000000 4.064371 2.113528 3.519645 3.926798 2.175390 3.392375 1.105601 4.720637 2.643663 5.142283 5.803843 6.462058 7.000436 7.291013 4.175600 4.960869 2.532790 2.459442 3.748128 4.211963 0.000000 2.803709 2.160063 2.888852 3.374155 2.200496 2.751326 1.127574 4.314038 2.770322 5.184607 5.126649 6.524804 6.479200 7.087736 4.071980 4.167449 2.497432 3.099307 2.578301 3.748562 1.785621 0.000000 4.791683 2.176837 4.700225 4.247039 4.247917 2.794439 2.796016 6.212715 1.120316 6.872394 7.192311 8.283331 8.551208 9.039284 4.757144 4.920092 4.922735 4.754274 2.639588 3.061604 3.064913 2.640208 0.000000 5.499090 2.121093 4.974615 4.608001 4.085256 3.407833 2.691221 6.339522 1.104601 6.673607 7.521500 8.056497 8.772357 9.014796 4.752881 5.526532 4.775994 4.209509 3.785639 3.646899 2.401299 3.115921 1.799733 0.000000 5.500581 2.120850 4.975291 4.086515 4.606890 2.692810 3.407439 6.338280 1.104597 6.679662 7.510323 8.058295 8.759628 9.007841 4.213803 4.777707 5.525994 4.746543 3.119911 2.402313 3.646448 3.785497 1.799548 1.787661 0.000000 0.990614 3.210061 2.026725 2.650417 2.636081 2.693768 2.679933 3.280179 4.171136 4.532493 3.677833 5.738231 5.089959 5.974653 3.682569 2.923996 2.904062 3.670875 2.163056 3.705723 3.688182 2.146945 3.972969 4.882741 4.889977 0.000000 4.181204 4.296462 2.766532 3.017052 2.966845 4.237457 4.203841 2.187829 5.711848 1.097112 3.440182 2.167840 3.913925 3.436751 2.361229 3.605545 3.532374 2.293845 5.075108 4.752808 4.700652 5.046974 6.454550 6.032383 6.048733 4.786664 0.000000 2.249666 5.637386 2.753489 3.846260 3.893335 4.978223 5.013157 2.162988 6.949209 3.424775 1.092538 3.915629 2.186878 3.448669 4.473926 3.666852 3.751339 4.519105 4.870105 5.837036 5.887819 4.909974 7.018423 7.575887 7.560108 3.194148 4.336721 0.000000 5.860567 6.767874 4.732651 5.156005 5.138539 6.563228 6.550498 3.450529 8.196273 2.174936 3.919205 1.096059 3.436608 2.180849 4.566538 5.378907 5.348671 4.548132 7.298140 7.027651 7.006610 7.287687 8.907560 8.503510 8.509902 6.685988 2.487604 5.011629 0.000000 4.700561 7.711995 4.743036 5.699225 5.743547 7.085425 7.119724 3.446196 9.126189 3.913152 2.175237 3.436018 1.096247 2.178379 5.957380 5.435790 5.514547 6.005533 7.178765 7.822623 7.875495 7.216618 9.349060 9.684554 9.666817 5.676475 5.010170 2.517653 4.345726 0.000000 6.071270 8.161652 5.477589 6.203139 6.221879 7.712138 7.726846 3.945048 9.637348 3.443957 3.448088 2.182664 2.183071 1.095973 5.999401 6.115200 6.146433 6.023245 8.151921 8.305393 8.328292 8.168555 10.129983 10.069415 10.061075 7.043578 4.340318 4.357882 2.516054 2.514891 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8269270 0.3619376 0.3437440 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= 7021 NPrTT= 35325 LenC2= 6569 LenP2D= 22313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.380452253166 -596.457929987696 -0.077477734530 -596.620071058187 -0.162141070491 -596.625637376145 -0.005566317958 -596.631453568627 -0.005816192482 -596.631715269912 -0.000261701285 -596.631738672308 -0.000023402396 -596.631742023474 -0.000003351167 -596.631774661350 -0.000032637875 -596.631774794973 -0.000000133624 -596.631774873163 -0.000000078190 -596.631774931427 -0.000000058264 -596.631774937626 -0.000000006199 -596.631774938233 -0.000000000607 -596.631774938279 -0.000000000047 -596.631774938265 0.000000000014 -596.631774938 16 5.935238782117e+02 -3.191650317230e+03 1.099727913824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.36D+02 7.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 5.30D+01 1.81D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.03D-01 6.17D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 3.98D-05 8.94D-04. 52 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 1.27D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 1.31D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 6.11D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.574 0.170 126.714 -0.471 -0.041 93.803 278.380 -1.883 261.156 -1.264 -0.795 147.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.200S 2017-06-13T08:19:09.000+02:00 -18.75473 -13.99434 -9.96084 -9.92532 -9.92492 -9.91500 -9.90585 -9.89925 -9.89835 -9.89764 -9.89673 -9.89428 -9.89395 -9.89038 -0.92622 -0.84661 -0.76939 -0.72093 -0.68738 -0.67121 -0.66446 -0.62121 -0.57135 -0.56642 -0.53899 -0.51959 -0.49118 -0.46183 -0.44609 -0.42425 -0.41909 -0.40683 -0.39689 -0.39162 -0.38513 -0.37660 -0.36270 -0.35443 -0.34982 -0.33527 -0.32273 -0.31505 -0.31304 -0.30832 -0.29855 -0.28912 -0.28301 -0.26478 -0.22183 -0.21583 -0.20794 -0.16984 -0.03057 -0.02666 0.03163 0.07820 0.09197 0.09549 0.10121 0.10281 0.11259 0.11737 0.13043 0.13317 0.13831 0.14030 0.14868 0.15380 0.15834 0.16820 0.17343 0.17921 0.18968 0.19192 0.20438 0.20800 0.21566 0.21838 0.22497 0.23303 0.23821 0.23927 0.24543 0.27386 0.27711 0.28790 0.29584 0.30627 0.31230 0.31832 0.32630 0.33909 0.34032 0.35053 0.35238 0.36520 0.37340 0.38041 0.38536 0.38981 0.40844 0.41370 0.41816 0.42869 0.43223 0.43744 0.44895 0.47698 0.47833 0.49296 0.50020 0.51125 0.54785 0.55091 0.58021 0.58624 0.61284 0.62045 0.62196 0.63570 0.64073 0.67595 0.71488 0.73906 0.79787 0.80362 0.82585 0.84427 0.84618 0.86809 0.90970 0.92196 0.94303 0.95097 0.95589 0.97252 0.99987 1.00170 1.02518 1.05257 1.05758 1.05829 1.07260 1.11588 1.13615 1.14886 1.15944 1.17319 1.19239 1.20680 1.22286 1.23587 1.28343 1.31726 1.36684 1.41396 1.47252 1.50563 1.53284 1.79694 22.33615 22.50391 22.56041 22.56719 22.58125 22.60128 22.63697 22.67230 22.67937 22.69384 22.70545 22.79028 31.52969 41.56962 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 O N 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 -0.482812 -0.032380 0.166377 -0.453904 -0.455292 -0.421029 -0.421595 0.408551 -0.618305 -0.400851 -0.410923 -0.256892 -0.218039 -0.244391 0.220086 0.229165 0.229692 0.217962 0.165965 0.229493 0.229924 0.164881 0.186704 0.226890 0.227172 0.326630 0.225971 0.291052 0.222175 0.222400 0.225323 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 O N C C C C C C C C C C C C -0.156182 -0.032380 0.166377 -0.004653 -0.007638 -0.025572 -0.026789 0.408551 0.022459 -0.174880 -0.119870 -0.034717 0.004361 -0.019068 0.00000 9.00961056e-01 -1.91038676e-01 6.75409869e-03 1.82573682e+02 1.69568932e-01 1.26713597e+02 -4.70914599e-01 -4.12814085e-02 9.38032382e+01 -4.3985 -0.0007 0.0005 0.0005 5.4869 9.0378 46.4865 65.0430 99.6697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5937 64.9145 99.6016 177.7660 194.3879 210.8012 242.5380 245.7580 262.4377 275.8267 347.2668 348.5655 370.2562 406.8625 415.2423 457.3628 498.9461 523.5758 541.0086 617.7202 646.9643 700.3975 709.1210 744.2487 767.2187 793.3902 858.8964 884.0407 914.7196 919.0151 940.9313 981.3186 989.3117 993.2536 1000.8872 1008.3170 1029.1139 1046.4380 1066.0378 1074.0260 1093.0681 1128.6523 1129.6899 1140.3734 1156.6659 1171.6410 1175.9892 1191.7978 1211.2174 1254.9336 1283.0692 1287.9604 1301.1030 1317.7024 1324.9609 1346.8765 1367.6534 1373.2935 1382.0461 1431.7295 1431.9758 1433.7639 1442.2125 1464.0612 1469.0430 1482.2693 1482.3350 1483.6553 1590.9305 1614.0599 2772.9052 2786.8773 2854.1947 3005.6945 3008.6018 3020.7989 3028.3035 3033.4643 3072.4886 3076.5594 3079.3924 3114.9579 3124.6582 3138.4642 3157.2884 3182.0176 3555.7987 4.0224 3.4101 3.4018 3.4602 1.0489 1.4489 4.5080 1.6690 3.0811 3.6123 3.3624 2.0949 1.9002 2.8814 2.8081 3.1552 3.4867 3.4769 3.0560 6.4059 3.3301 4.2042 1.7725 2.9965 1.8663 1.5643 1.2460 3.3726 1.7029 3.0628 1.6882 1.3553 4.9744 2.5690 1.3187 1.5723 2.2772 2.1822 1.6246 1.7475 1.4812 2.7779 2.1606 2.4088 1.6492 1.0686 1.1154 1.1576 2.0806 1.4291 1.7878 1.5158 1.5254 1.3235 1.4034 1.3376 1.6912 1.4555 7.2283 1.0916 1.1924 2.1907 1.1074 1.0495 1.0711 1.0678 1.1902 1.9365 6.2246 6.1111 1.0715 1.0692 1.0569 1.0609 1.0621 1.0722 1.0838 1.0851 1.1028 1.1027 1.1011 1.0854 1.0875 1.0937 1.0994 1.0947 1.0652 0.0049 0.0085 0.0199 0.0644 0.0234 0.0379 0.1562 0.0594 0.1250 0.1619 0.2389 0.1500 0.1535 0.2810 0.2853 0.3889 0.5114 0.5616 0.5270 1.4402 0.8212 1.2151 0.5251 0.9779 0.6472 0.5801 0.5416 1.5530 0.8395 1.5241 0.8806 0.7690 2.8685 1.4933 0.7783 0.9419 1.4209 1.4079 1.0878 1.1877 1.0427 2.0849 1.6246 1.8457 1.3000 0.8643 0.9088 0.9688 1.7984 1.3260 1.7340 1.4815 1.5215 1.3540 1.4516 1.4297 1.8638 1.6173 8.1346 1.3184 1.4406 2.6533 1.3571 1.3254 1.3619 1.3823 1.5409 2.5115 9.2825 9.3801 4.8543 4.8928 5.0729 5.6467 5.6644 5.7647 5.8558 5.8831 6.1338 6.1495 6.1521 6.2053 6.2560 6.3471 6.4571 6.5303 7.9353 0.5416 0.4092 0.2131 1.9613 104.7275 9.7853 3.2100 0.0476 2.5676 5.4053 2.4565 0.1104 4.3501 0.0987 0.5927 2.5507 6.6575 4.9197 14.1714 0.1150 5.0035 0.1603 53.8956 11.4736 50.7735 0.0106 0.1934 41.8406 1.4041 5.5252 2.5637 0.1539 3.6198 25.3175 0.5467 5.8891 5.8318 7.2764 24.6381 24.7318 18.3058 8.3202 19.1031 23.5221 48.7732 2.0261 4.1461 3.0893 15.0888 0.7178 16.7319 1.0418 12.8019 5.8026 0.3572 2.1898 33.0186 15.6372 1.4658 7.9638 5.6133 12.7288 11.3309 21.6214 1.3095 10.5329 33.2555 6.9493 0.5033 8.4391 46.7733 163.5916 174.9590 9.2219 23.4797 43.9317 64.1961 20.6469 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