Gaussian 09 GINC-KIMIK2025 CBGUSER 000228117 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:17,8,14,9,7,6,18,19,5,15,16,4,12,13,10,11,3,1,2/E:(7,8)(10,11)(13,14)(15,16)(18,19)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40O1O1NCCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s1s3;s2s3;s10;s11s12;s9;s12;s13;s14;s15;s16s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10251.inp" -scrdir="/scratch/" chk=000228117.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228117 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 10 11 4 10 11 5 8 20 6 21 22 7 23 24 9 25 26 27 28 29 14 30 31 12 13 13 15 16 17 32 33 18 34 19 35 36 37 38 19 39 40 1.2036 1.2037 1.4971 1.4402 1.439 1.5408 1.5302 1.126 1.5325 1.1077 1.1104 1.5346 1.1078 1.1074 1.5344 1.107 1.1074 1.0962 1.1004 1.0953 1.5352 1.107 1.107 1.5029 1.5056 1.4225 1.3777 1.3775 1.5272 1.1076 1.1076 1.4157 1.0906 1.4158 1.0906 1.0956 1.0959 1.0959 1.3899 1.0911 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 10 3 3 3 5 5 8 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 9 9 25 4 4 4 27 27 28 7 7 7 14 14 30 1 1 3 2 2 3 10 10 13 11 11 12 9 9 9 17 17 32 12 12 18 13 13 19 14 14 14 36 36 37 15 15 19 16 16 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 11 11 5 8 20 8 20 20 6 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 3 12 12 3 13 13 13 15 15 12 16 16 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 19 39 39 18 40 40 123.0063 124.6564 112.3267 110.2854 109.3071 106.3262 111.281 109.8692 109.6462 112.3004 108.9307 109.9231 109.8737 110.3235 105.2403 111.3012 110.0432 109.9646 109.9165 109.802 105.6609 111.3607 109.9493 109.8498 109.8671 109.8927 105.7703 111.7107 111.5831 111.2101 107.2061 107.4168 107.4786 111.4762 109.9746 109.9778 109.7844 109.7934 105.6718 124.3233 130.5491 105.1275 125.2554 129.7815 104.9629 108.728 129.9953 121.2767 108.8534 129.9219 121.2247 111.7064 109.8618 109.8561 109.7044 109.7138 105.829 117.6502 121.4629 120.8869 117.6753 121.4389 120.8859 111.1888 111.6055 111.5983 107.4339 107.4318 107.3546 121.0827 118.888 120.0293 121.0905 118.8858 120.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 10 10 10 11 11 11 4 4 11 11 4 4 10 10 3 3 3 8 8 8 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 30 30 30 31 31 31 1 1 3 3 2 2 3 3 10 10 15 15 10 10 13 13 11 11 12 12 9 9 9 32 32 32 33 33 33 12 12 34 34 13 13 35 35 15 15 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 4 4 4 4 4 4 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 8 20 5 8 20 1 12 1 12 2 13 2 13 6 21 22 6 21 22 6 21 22 27 28 29 27 28 29 27 28 29 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 14 30 31 14 30 31 14 30 31 17 32 33 17 32 33 17 32 33 13 15 13 15 12 16 12 16 11 16 11 16 18 34 18 34 19 35 19 35 36 37 38 36 37 38 36 37 38 19 39 19 39 18 40 18 40 16 40 16 40 116.8357 -120.5153 -2.2319 -61.8897 60.7593 179.0427 0.8106 -179.2444 179.6772 -0.3777 -0.9107 179.216 -179.7552 0.3714 -69.765 168.2899 53.4616 168.7513 46.8061 -68.0222 47.1225 -74.8226 170.349 56.5709 -63.4233 176.5777 178.6233 58.6291 -61.3698 -59.6182 -179.6124 60.3886 -178.5942 -56.4908 59.5015 -57.1873 64.9161 -179.0917 58.4043 -179.4923 -63.5001 179.9147 57.8985 -58.1051 57.738 -64.2783 179.7182 -58.0867 179.8971 63.8935 179.9233 57.9167 -58.0565 -58.0128 179.9805 64.0073 57.968 -64.0386 179.9882 179.9478 57.9657 -58.0621 -57.9358 -179.9179 64.0543 57.8212 -64.161 179.8113 -179.8318 0.1772 0.228 -179.7631 179.9219 -0.0846 -0.2127 179.7808 -0.0096 179.9963 179.9825 -0.0117 -179.992 0.007 0.0179 -179.9831 -179.9962 0.0148 -0.0034 -179.9924 179.9144 59.9716 -60.1503 -58.0129 -177.9557 61.9224 57.8425 -62.1003 177.7778 -0.0096 179.9879 179.9914 -0.0111 0.0116 -179.9856 -179.9993 0.0035 -0.0052 179.992 179.9973 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10605 LenP2D= 33580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00253 0.00301 0.00310 0.00320 0.00362 0.00405 0.00415 0.00800 0.01041 0.01210 0.01606 0.01713 0.01986 0.02047 0.02063 0.02127 0.02198 0.02222 0.03345 0.03412 0.03425 0.03475 0.03478 0.03751 0.03933 0.04310 0.04688 0.04743 0.04770 0.04781 0.04804 0.04851 0.05483 0.05527 0.05565 0.05685 0.06117 0.08344 0.08403 0.08411 0.08427 0.08490 0.12189 0.12228 0.12254 0.12267 0.12281 0.14964 0.15950 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16054 0.16195 0.17390 0.18230 0.21391 0.21657 0.21903 0.21915 0.22000 0.22680 0.23284 0.24501 0.24556 0.25001 0.25005 0.25030 0.25462 0.28522 0.28956 0.29013 0.29125 0.29468 0.29605 0.30671 0.31060 0.31318 0.31653 0.32567 0.32667 0.32842 0.32854 0.32860 0.32867 0.32878 0.32911 0.32921 0.32923 0.33349 0.33825 0.34121 0.34137 0.34192 0.34227 0.34431 0.34579 0.34690 0.34734 0.34741 0.35123 0.38914 0.39921 0.40786 0.42510 0.45884 0.47886 0.49386 0.80891 1.02966 RFO step: Lambda=-8.35261306D-08. 1 2 0.00110065 0.00000063 0.00000050 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.37450 2.37722 2.81114 2.70110 2.69176 2.93196 2.91833 2.09363 2.91672 2.09532 2.09089 2.92073 2.09739 2.09600 2.91952 2.09835 2.09775 2.08700 2.08458 2.08769 2.92152 2.09809 2.09801 2.83115 2.83699 2.67387 2.65061 2.65065 2.91761 2.09640 2.09635 2.68265 2.06826 2.68276 2.06833 2.08944 2.09101 2.09092 2.68011 2.06981 2.06987 2.14321 2.19231 1.94766 1.94423 1.92929 1.81374 1.96591 1.89676 1.90717 1.98916 1.86529 1.90788 1.90859 1.92279 1.86534 1.96780 1.91252 1.91239 1.91054 1.90198 1.85518 1.97576 1.90786 1.90737 1.90732 1.90703 1.85458 1.93597 1.93619 1.91358 1.89827 1.88667 1.89193 1.97745 1.90792 1.90853 1.90519 1.90690 1.85378 2.18241 2.25259 1.84818 2.19578 2.24128 1.84613 1.88979 2.27218 2.12121 1.89301 2.27066 2.11951 1.97240 1.90491 1.90492 1.91184 1.91180 1.85421 2.05087 2.10845 2.12387 2.05138 2.10813 2.12368 1.94671 1.93711 1.93666 1.88122 1.88162 1.87773 2.11141 2.08882 2.08296 2.11199 2.08835 2.08285 2.05364 -2.02982 0.01447 -1.08459 1.11513 -3.12376 0.00545 -3.13700 -3.13907 0.00165 -0.00389 3.13732 3.14074 -0.00124 -1.00393 -3.11440 1.15598 3.09988 0.98941 -1.02339 0.98403 -1.12644 -3.13925 0.98644 -1.12532 3.06882 -3.10923 1.06219 -1.02685 -0.99933 -3.11109 1.08306 -3.07438 -0.94185 1.08733 -0.98822 1.14431 -3.10970 1.05697 -3.09369 -1.06451 -3.12040 1.03232 -0.99066 1.02915 -1.10132 -3.12430 -0.99303 -3.12349 1.13671 -3.13604 1.01823 -1.00447 -1.00527 -3.13419 1.12630 1.01722 -1.11170 -3.13440 -3.13566 1.01568 -1.00386 -1.00522 -3.13706 1.12658 1.01505 -1.11680 -3.13634 3.13926 -0.00506 -0.00142 3.13744 3.14148 0.00288 0.00029 -3.13832 0.00070 3.13962 -3.13845 0.00047 -3.13858 0.00217 -0.00003 3.14072 3.13766 -0.00348 -0.00061 3.14143 -3.13813 1.04703 -1.03990 -1.01017 -3.10820 1.08806 1.01711 -1.08091 3.11535 -0.00024 3.14110 -3.14098 0.00036 0.00034 -3.14106 3.14148 0.00007 0.00008 3.14149 -3.14126 0.00015 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00007 0.00005 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 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-0.00024 -0.00024 -0.00022 -0.00024 -0.00024 0.00039 0.00033 0.00032 0.00062 0.00055 0.00054 0.00054 0.00048 0.00046 0.00075 0.00076 0.00082 0.00082 0.00083 0.00089 0.00072 0.00074 0.00080 0.00077 0.00077 0.00073 0.00074 0.00074 0.00070 0.00068 0.00068 0.00064 0.00033 0.00032 0.00032 0.00031 0.00029 0.00029 0.00036 0.00034 0.00034 0.00022 0.00044 0.00007 0.00029 -0.00089 -0.00072 -0.00074 -0.00057 0.00041 0.00026 0.00021 0.00007 -0.00033 -0.00019 -0.00008 0.00005 -0.00020 -0.00006 -0.00001 0.00012 0.00054 0.00053 0.00055 0.00053 0.00052 0.00054 0.00056 0.00055 0.00057 0.00005 0.00006 -0.00009 -0.00008 -0.00002 0.00004 -0.00015 -0.00010 0.00000 -0.00006 -0.00001 -0.00007 -0.00002 -0.00004 0.00007 0.00003 0.00006 -0.00008 0.00009 -0.00002 0.00005 -0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00012 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 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-0.00007 0.00049 0.00051 0.00056 0.00056 0.00058 0.00064 0.00049 0.00051 0.00056 0.00066 0.00066 0.00062 0.00064 0.00063 0.00060 0.00057 0.00057 0.00053 0.00028 0.00026 0.00026 0.00026 0.00024 0.00024 0.00030 0.00028 0.00028 0.00001 0.00021 0.00018 0.00038 -0.00085 -0.00069 -0.00079 -0.00064 0.00037 0.00023 0.00019 0.00006 -0.00029 -0.00018 -0.00007 0.00004 -0.00018 -0.00006 -0.00001 0.00012 0.00047 0.00046 0.00048 0.00046 0.00045 0.00047 0.00049 0.00048 0.00050 0.00005 0.00005 -0.00007 -0.00007 -0.00002 0.00003 -0.00014 -0.00010 0.00000 -0.00005 -0.00001 -0.00005 2.37448 2.37718 2.81121 2.70114 2.69182 2.93189 2.91842 2.09362 2.91677 2.09532 2.09093 2.92073 2.09736 2.09602 2.91949 2.09838 2.09777 2.08698 2.08454 2.08771 2.92152 2.09809 2.09801 2.83115 2.83701 2.67376 2.65061 2.65065 2.91761 2.09640 2.09636 2.68268 2.06825 2.68280 2.06831 2.08944 2.09102 2.09094 2.68009 2.06981 2.06987 2.14312 2.19240 1.94766 1.94390 1.92966 1.81357 1.96619 1.89667 1.90708 1.98899 1.86552 1.90786 1.90865 1.92280 1.86523 1.96768 1.91251 1.91236 1.91056 1.90214 1.85516 1.97590 1.90780 1.90738 1.90726 1.90701 1.85456 1.93588 1.93629 1.91353 1.89829 1.88669 1.89192 1.97734 1.90793 1.90857 1.90524 1.90691 1.85378 2.18242 2.25260 1.84817 2.19584 2.24126 1.84608 1.88981 2.27212 2.12124 1.89305 2.27061 2.11952 1.97239 1.90490 1.90491 1.91186 1.91180 1.85422 2.05086 2.10857 2.12376 2.05137 2.10825 2.12357 1.94670 1.93711 1.93665 1.88123 1.88164 1.87772 2.11140 2.08869 2.08309 2.11198 2.08822 2.08298 2.05369 -2.02938 0.01488 -1.08391 1.11621 -3.12272 0.00546 -3.13716 -3.13962 0.00094 -0.00347 3.13768 -3.14146 -0.00031 -1.00332 -3.11393 1.15647 3.10005 0.98944 -1.02334 0.98420 -1.12641 -3.13919 0.98591 -1.12588 3.06824 -3.10970 1.06169 -1.02737 -0.99979 -3.11158 1.08254 -3.07448 -0.94202 1.08712 -0.98809 1.14437 -3.10968 1.05701 -3.09372 -1.06458 -3.11991 1.03283 -0.99010 1.02971 -1.10073 -3.12366 -0.99254 -3.12299 1.13727 -3.13538 1.01889 -1.00385 -1.00463 -3.13355 1.12690 1.01779 -1.11113 -3.13387 -3.13538 1.01594 -1.00360 -1.00496 -3.13682 1.12682 1.01535 -1.11651 -3.13606 3.13927 -0.00486 -0.00124 3.13782 3.14064 0.00218 -0.00050 -3.13895 0.00107 3.13985 -3.13825 0.00053 -3.13888 0.00199 -0.00010 3.14077 3.13748 -0.00354 -0.00062 3.14155 -3.13766 1.04748 -1.03942 -1.00971 -3.10775 1.08853 1.01761 -1.08043 3.11585 -0.00019 3.14115 -3.14105 0.00029 0.00033 -3.14103 3.14134 -0.00002 0.00008 3.14144 -3.14127 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.005064 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 10 11 4 10 11 5 8 20 6 21 22 7 23 24 9 25 26 27 28 29 14 30 31 12 13 13 15 16 17 32 33 18 34 19 35 36 37 38 19 39 40 1.2565 1.258 1.4876 1.4294 1.4244 1.5515 1.5443 1.1079 1.5435 1.1088 1.1064 1.5456 1.1099 1.1092 1.5449 1.1104 1.1101 1.1044 1.1031 1.1048 1.546 1.1103 1.1102 1.4982 1.5013 1.415 1.4026 1.4027 1.5439 1.1094 1.1093 1.4196 1.0945 1.4197 1.0945 1.1057 1.1065 1.1065 1.4183 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 10 3 3 3 5 5 8 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 9 9 25 4 4 4 27 27 28 7 7 7 14 14 30 1 1 3 2 2 3 10 10 13 11 11 12 9 9 9 17 17 32 12 12 18 13 13 19 14 14 14 36 36 37 15 15 19 16 16 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 11 11 5 8 20 8 20 20 6 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 3 12 12 3 13 13 13 15 15 12 16 16 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 19 39 39 18 40 40 122.7969 125.6099 111.5929 111.3959 110.5404 103.9197 112.6382 108.6762 109.2729 113.9703 106.8735 109.3138 109.3541 110.1675 106.8759 112.7469 109.5793 109.5717 109.4658 108.9757 106.294 113.203 109.3122 109.2843 109.2812 109.2648 106.2596 110.9229 110.9354 109.6403 108.7628 108.0982 108.3994 113.2995 109.3155 109.3508 109.1591 109.2574 106.2135 125.0428 129.0641 105.8931 125.8092 128.4156 105.7752 108.2772 130.1861 121.5365 108.4615 130.0994 121.4389 113.0104 109.1433 109.1439 109.5403 109.5378 106.2385 117.5063 120.8051 121.6886 117.5355 120.7868 121.6777 111.5384 110.9884 110.9625 107.7858 107.8091 107.586 120.9749 119.6804 119.3447 121.0079 119.6536 119.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 10 10 10 11 11 11 4 4 11 11 4 4 10 10 3 3 3 8 8 8 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 30 30 30 31 31 31 1 1 3 3 2 2 3 3 10 10 15 15 10 10 13 13 11 11 12 12 9 9 9 32 32 32 33 33 33 12 12 34 34 13 13 35 35 15 15 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 4 4 4 4 4 4 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 8 20 5 8 20 1 12 1 12 2 13 2 13 6 21 22 6 21 22 6 21 22 27 28 29 27 28 29 27 28 29 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 14 30 31 14 30 31 14 30 31 17 32 33 17 32 33 17 32 33 13 15 13 15 12 16 12 16 11 16 11 16 18 34 18 34 19 35 19 35 36 37 38 36 37 38 36 37 38 19 39 19 39 18 40 18 40 16 40 16 117.665 -116.3003 0.8292 -62.1427 63.8921 -178.9784 0.3125 -179.737 -179.8557 0.0948 -0.2227 179.7552 -180.0488 -0.0709 -57.5211 -178.4422 66.2327 177.6101 56.689 -58.636 56.3807 -64.5405 -179.8655 56.5188 -64.4762 175.8306 -178.146 60.8591 -58.8342 -57.2571 -178.2521 62.0547 -176.1488 -53.9641 62.2992 -56.6206 65.5641 -178.1727 60.5599 -177.2554 -60.9922 -178.7857 59.1478 -56.7606 58.9657 -63.1008 -179.0092 -56.8965 -178.963 65.1286 -179.6816 58.3404 -57.5518 -57.5978 -179.5758 64.5321 58.2823 -63.6957 -179.5878 -179.6599 58.1943 -57.5169 -57.5947 -179.7405 64.5483 58.1581 -63.9877 -179.6989 179.8663 -0.2901 -0.0815 179.7621 179.9937 0.1648 0.0166 -179.8123 0.0402 179.8868 -179.8197 0.0269 -179.8275 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 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3.232102 3.153783 3.885236 3.846131 4.242522 4.967625 4.906002 5.259948 5.820679 5.794696 3.181677 3.095437 2.528241 1.775628 0.000000 5.994830 5.628140 5.066201 4.237942 2.809358 2.181051 1.110401 5.239028 2.180085 5.844961 5.652563 6.827942 6.730401 2.808168 7.973215 7.803565 4.249931 8.900236 8.825708 4.386537 2.567871 3.177210 2.532104 3.092713 0.000000 6.095042 4.610024 4.690062 4.264438 2.789980 2.180451 1.110082 5.269531 2.179635 5.598682 4.830639 6.245364 5.848421 2.813143 7.395772 6.703583 4.249528 8.088673 7.785776 4.768476 3.089884 2.594846 3.097311 2.537606 1.776379 0.000000 3.832831 3.745592 2.733856 2.196068 3.535306 4.782898 6.084983 1.104394 7.357953 3.512928 3.456944 4.513116 4.486420 8.658818 5.724411 5.681934 9.932562 6.701224 6.683167 2.510189 3.759963 3.827112 4.906103 5.001094 6.215496 6.269722 0.000000 4.755440 2.648759 2.796218 2.195261 2.846898 4.298856 5.329279 1.103113 6.738965 4.083668 2.968409 4.862867 4.350560 7.876380 6.223213 5.396871 9.253301 6.994139 6.647307 3.101343 3.130639 2.629178 4.807623 4.520879 5.495697 5.220381 1.794509 0.000000 4.699182 4.195181 3.443268 2.179972 2.811651 4.242294 5.239189 1.104760 6.654465 4.484136 4.216584 5.659240 5.534319 7.772280 6.972571 6.766073 9.156826 7.988181 7.900032 2.522078 2.531241 3.143515 4.420918 4.816865 5.095892 5.418221 1.788356 1.790720 0.000000 5.885928 5.787498 5.281882 5.311888 4.242351 2.812372 2.180424 6.704175 1.110259 5.589511 5.535291 6.025158 5.995144 2.179324 6.801620 6.748176 2.800302 7.469162 7.445119 5.478665 4.774191 4.438263 3.152334 2.569891 3.096091 2.532609 7.496178 6.873353 7.028888 0.000000 5.770496 6.622547 5.610436 5.284419 4.251497 2.806732 2.180850 6.675642 1.110217 5.825600 6.258542 6.616509 6.849636 2.180568 7.413779 7.833756 2.806258 8.330289 8.517304 5.142063 4.452593 4.800162 2.589817 3.111147 2.539212 3.095945 7.445083 7.081225 6.780288 1.775838 0.000000 7.947553 7.684390 7.269283 6.681923 5.275327 4.249907 2.810533 7.788057 2.178456 7.845645 7.708296 8.629139 8.555017 1.109366 9.578003 9.442678 2.181784 10.380849 10.319478 6.762149 5.147316 5.493821 4.442811 4.775475 2.579711 3.139939 8.748738 7.989799 7.675113 3.093276 2.532466 0.000000 8.029830 6.972737 7.015040 6.698634 5.262156 4.249708 2.805231 7.806416 2.178445 7.669645 7.129775 8.182982 7.885193 1.109340 9.112004 8.561791 2.181732 9.703386 9.453298 7.017156 5.421252 5.174101 4.789736 4.439367 3.123200 2.579511 8.786603 7.799611 7.888883 2.534839 3.094118 1.774713 0.000000 3.055555 5.764401 4.250017 5.497958 6.448941 6.151977 7.513058 6.422086 7.706631 2.937006 4.540384 2.176615 3.451506 9.202077 1.094475 3.974623 9.701290 2.201243 3.468939 5.328458 7.358804 6.862453 5.947173 5.399118 8.291718 7.912244 6.096610 6.825505 7.339539 7.125459 7.532045 9.842386 9.534886 0.000000 5.760969 3.042253 4.244763 5.527448 5.936730 6.164750 7.098311 5.934749 7.717179 4.535009 2.937254 3.450604 2.176468 8.870927 3.974665 1.094512 9.712688 3.469237 2.201212 6.299320 6.982324 5.457217 6.826775 5.299719 8.003360 6.740763 6.026562 5.449103 6.991562 7.036190 8.247022 9.610262 8.591447 5.069036 0.000000 9.468611 9.255842 8.955880 8.679301 7.350662 6.097127 4.780234 9.924210 3.540274 9.331462 9.221114 9.838717 9.776545 2.204474 10.551993 10.434586 1.105682 11.164373 11.109799 8.765146 7.446167 7.479371 6.272933 6.252356 4.936375 4.939563 10.839338 10.070953 9.963876 3.818248 3.821413 2.528625 2.531077 10.791893 10.589821 0.000000 8.323357 8.244123 7.894650 7.883643 6.711440 5.317187 4.283089 9.243948 2.845460 8.121915 8.079730 8.452815 8.428793 2.198165 9.043610 8.998608 1.106517 9.573448 9.552450 7.988601 7.057590 6.842868 5.513232 5.185869 4.814015 4.468755 10.074661 9.386684 9.468185 2.615980 3.172256 3.108288 2.546728 9.291028 9.214527 1.787273 0.000000 8.237934 8.854541 8.118342 7.865491 6.718699 5.313502 4.284019 9.225013 2.841854 8.284089 8.593568 8.882723 9.057617 2.197800 9.510058 9.840972 1.106466 10.258080 10.410529 7.759863 6.845569 7.086643 5.208210 5.473724 4.476737 4.814517 10.037710 9.543327 9.286810 3.158831 2.618441 2.549048 3.108043 9.602172 10.172815 1.787497 1.785629 0.000000 5.351131 6.349176 5.731536 7.183926 7.986358 7.713811 8.911123 7.967727 9.037759 4.790564 5.372793 3.410546 3.894019 10.407220 2.180541 3.454286 10.817762 1.095295 2.175693 7.321879 9.022628 8.092260 7.790003 6.759343 9.842288 9.053081 7.679322 8.060310 9.010043 8.239760 9.088396 11.210578 10.534921 2.536957 4.366431 11.848063 10.200659 10.895522 0.000000 6.352512 5.340715 5.729167 7.194574 7.788202 7.718369 8.741942 7.779293 9.041777 5.367902 4.792700 3.892660 3.410734 10.264514 3.453940 2.180332 10.822434 2.175654 1.095330 7.691037 8.873858 7.547699 8.136340 6.720126 9.723789 8.573964 7.651657 7.527086 8.872501 8.201584 9.388129 11.110728 10.127712 4.366333 2.536431 11.757744 10.166168 11.146813 2.491692 0.000000 0.4797256 0.1835953 0.1600983 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10609 LenP2D= 33541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.968601462735 -825.885467001247 0.083134461488 -826.281446770951 -0.395979769704 -826.310447873334 -0.029001102383 -826.431054027778 -0.120606154444 -826.440160907047 -0.009106879269 -826.440940434264 -0.000779527218 -826.440986051600 -0.000045617335 -826.441007372738 -0.000021321139 -826.441118221675 -0.000110848937 -826.441118253468 -0.000000031793 -826.441118451439 -0.000000197970 -826.441118517464 -0.000000066025 -826.441118547125 -0.000000029661 -826.441118548261 -0.000000001136 -826.441118548305 -0.000000000044 -826.441118548322 -0.000000000017 -826.441118548 17 8.229431094286e+02 -4.702980577142e+03 1.664052904492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.07698365e-01 -6.25951999e-01 -1.61250777e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016333759 0.008711233 0.075796045 0.017408902 0.026534821 -0.072652161 0.001644287 -0.001347678 0.002878347 -0.004705547 0.000654804 0.001504164 0.000850030 -0.001795395 -0.000656837 0.000558334 0.002150463 -0.002883174 -0.002515766 -0.003062789 0.004240227 -0.005752612 0.005784360 -0.003430994 0.002654794 0.002145017 -0.004537858 -0.013649565 -0.005398755 -0.076877213 -0.015619384 -0.024625605 0.075506642 0.011065424 0.013266359 -0.010529672 0.011251655 0.010488908 0.014425637 0.000765649 -0.000974150 0.000331636 -0.007491264 -0.009212671 0.009924477 -0.007394533 -0.006518762 -0.012162225 0.005262466 -0.002434677 -0.001608767 -0.003554466 -0.005675395 0.016119346 -0.003133859 -0.001438869 -0.017054396 -0.003061262 -0.003855956 -0.010856788 -0.000216501 0.000925058 0.002793246 -0.001035873 0.000387396 0.002808281 0.000923405 0.001173540 0.000686977 -0.000387839 -0.001141307 -0.001077055 0.001059402 0.001512176 0.001199316 -0.000851945 -0.001286392 -0.001045234 -0.004828768 0.000801636 0.003893968 0.000900458 -0.001595411 -0.002009513 0.005381374 0.003259507 0.002183103 -0.001056415 -0.001440244 -0.001234663 0.000999272 0.001418158 0.001260878 -0.000070065 0.001360377 0.000717484 -0.001265673 -0.000310575 -0.000695646 0.000463631 0.000177342 0.002834606 0.000492682 0.000864874 -0.002699936 0.006232705 -0.002361962 -0.002609125 -0.004547136 -0.005160624 -0.000216789 0.001019945 0.002358354 0.006341119 -0.002075252 -0.002263405 0.000395599 -0.002054449 -0.002073760 -0.001003055 0.076877213 0.015191334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.453710614426 -826.453768086203 -0.000057471777 -826.453767006874 0.000001079329 -826.453768541355 -0.000001534481 -826.453768633591 -0.000000092236 -826.453768651134 -0.000000017543 -826.453768651603 -0.000000000469 -826.453768651759 -0.000000000156 -826.453768651787 -0.000000000028 -826.453768652 9 8.222243058030e+02 -4.686555570476e+03 1.656240734921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13254 0.85913 0.97863 0.85537 1.13330 1.16936 1.06520 0.38371 0.39156 0.23023 1.13253 0.85913 0.97702 0.86023 1.12442 1.15884 1.08629 0.37642 0.38099 0.24903 1.15927 0.83090 0.82419 0.74399 1.05676 1.04269 0.96472 0.31663 0.27248 0.05130 1.17438 0.81409 0.73333 0.57130 0.82242 0.79917 0.96011 0.03449 -0.00233 0.12077 1.17429 0.81418 0.72282 0.64429 0.85652 0.88927 0.91657 0.08133 0.12213 0.17944 1.17429 0.81421 0.72270 0.62333 0.87507 0.88139 0.90142 0.08666 0.11697 0.16491 1.17431 0.81421 0.72318 0.62358 0.86969 0.88260 0.90016 0.09170 0.11715 0.17514 1.17423 0.81430 0.72377 0.70938 0.91622 0.86841 0.93050 0.21463 0.14926 0.22091 1.17432 0.81424 0.72481 0.61276 0.87220 0.87953 0.89833 0.08459 0.12110 0.17376 1.17454 0.81387 0.79264 0.23375 0.80588 0.82609 0.85337 0.17433 0.17704 0.08430 1.17453 0.81384 0.79055 0.24987 0.81084 0.83162 0.84499 0.15172 0.14217 0.09400 1.17431 0.81376 0.75010 0.49941 0.84377 0.85948 0.91988 0.10997 0.07640 -0.23406 1.17431 0.81375 0.75006 0.50492 0.84052 0.85572 0.92567 0.11018 0.07358 -0.23916 1.17431 0.81428 0.72451 0.60702 0.86976 0.87861 0.90053 0.10774 0.10629 0.17340 1.17439 0.81402 0.75535 0.55943 0.81329 0.83527 0.96009 0.14092 0.11977 0.18700 1.17439 0.81402 0.75522 0.55819 0.81369 0.83554 0.95970 0.14170 0.12111 0.18523 1.17426 0.81436 0.72495 0.68431 0.90960 0.88056 0.90854 0.21682 0.16543 0.21782 1.17444 0.81415 0.75904 0.52464 0.82730 0.85245 0.91498 0.18797 0.17314 -0.01553 1.17444 0.81415 0.75914 0.52436 0.82489 0.84934 0.92007 0.17778 0.15910 0.00870 0.51163 0.24955 0.51255 0.29025 0.51092 0.25044 0.51295 0.28994 0.51420 0.28840 0.51353 0.29916 0.51335 0.29272 0.51005 0.26525 0.50791 0.24105 0.50972 0.27238 0.51342 0.29787 0.51347 0.29700 0.51418 0.29109 0.51413 0.29016 0.51095 0.21917 0.51092 0.21929 0.51141 0.27356 0.51094 0.27922 0.51095 0.27891 0.51433 0.24744 0.51434 0.24754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.199029 -0.204914 -0.262934 -0.027717 -0.400838 -0.360943 -0.371707 -0.721594 -0.355629 0.064184 0.095860 0.186989 0.190442 -0.356457 -0.359521 -0.358779 -0.696640 -0.212563 -0.211982 0.238821 0.197201 0.238637 0.197110 0.197403 0.187305 0.193936 0.224708 0.251033 0.217899 0.188703 0.189538 0.194730 0.195706 0.269886 0.269787 0.215034 0.209845 0.210133 0.238232 0.238125 0.00000 -4.85744912e-01 -6.68425028e-01 -1.08849190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2346 -1.6990 -0.2767 2.1183 -102.2962 -106.3700 -124.7553 12.2986 1.5254 1.6791 8.8443 4.7705 -13.6148 12.2986 1.5254 1.6791 -107.6157 8.3317 -3.4205 -47.5338 -36.8306 0.1639 -24.4311 -26.5126 3.8633 2.0292 -6801.2138 -2102.7476 -992.9033 276.8859 -26.0641 156.0116 43.5567 -4.1588 31.0056 -1395.0590 -1247.7720 -510.5380 27.8428 -12.8620 75.7735 0 -826.4537687 4.931E-9 1.763E-5 6.575521,3.5467328,-10.1222539,9.1436984,1.1341159,1.2484065 C01 [X(C16H21N1O2)] -0.4857449 -0.668425 -0.1088492 @ -0.000006647 0.000026476 0.000033177 0.000012875 -0.000012169 -0.000028306 0.000002864 -0.000022474 -0.000005725 -0.000005433 0.000046294 -0.000024607 -0.000012156 -0.000008385 0.000021127 0.000000727 -0.000023224 0.000025070 -0.000004421 -0.000014110 0.000006948 -0.000010867 0.000044110 -0.000029629 -0.000001625 -0.000005255 0.000008934 0.000029518 -0.000033941 -0.000037816 0.000016266 -0.000021046 0.000004942 -0.000001663 0.000011839 -0.000071547 -0.000010718 0.000013004 0.000071324 0.000006060 0.000005131 0.000009306 0.000010234 0.000024691 0.000027907 0.000005199 0.000023342 -0.000032123 -0.000001547 -0.000008849 0.000011179 -0.000013173 0.000000452 -0.000020935 -0.000010170 -0.000006834 0.000021167 0.000001199 -0.000002612 -0.000015750 0.000013093 -0.000006864 -0.000021043 0.000005683 0.000003069 -0.000021270 -0.000003922 0.000005133 -0.000011696 -0.000015526 -0.000001209 0.000009262 0.000009032 -0.000000629 0.000004426 0.000002641 -0.000007500 -0.000005222 0.000011769 -0.000007609 -0.000014864 0.000011197 0.000006246 0.000002524 0.000012263 0.000000927 -0.000007767 -0.000004472 -0.000003350 0.000009792 -0.000004382 -0.000002209 0.000010081 0.000000112 -0.000006627 0.000009137 -0.000004275 -0.000011948 0.000008322 -0.000015738 0.000002210 -0.000007975 -0.000005416 -0.000016326 0.000001931 -0.000004304 -0.000004679 0.000018641 -0.000007445 -0.000008757 0.000015824 -0.000010276 -0.000003526 0.000022291 -0.000001142 0.000016989 0.000016384 0.000004587 0.000010218 -0.000013422 238.17669999999987 AuxInfo=1/0/N:17,8,14,9,7,6,18,19,5,15,16,4,12,13,10,11,3,1,2/E:(7,8)(10,11)(13,14)(15,16)(18,19)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40O1O1NCCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s1s3;s2s3;s10;s11s12;s9;s12;s13;s14;s15;s16s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228117 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:17,8,14,9,7,6,18,19,5,15,16,4,12,13,10,11,3,1,2/E:(7,8)(10,11)(13,14)(15,16)(18,19)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40O1O1NCCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s1s3;s2s3;s10;s11s12;s9;s12;s13;s14;s15;s16s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10883.inp" -scrdir="/scratch/" chk=000228117-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 000228117 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000428 0.000105 0.097574 0.027298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.558124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.6367642539 232 540 232 70 70 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:17,8,14,9,7,6,18,19,5,15,16,4,12,13,10,11,3,1,2/E:(7,8)(10,11)(13,14)(15,16)(18,19)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40O1O1NCCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s1s3;s2s3;s10;s11s12;s9;s12;s13;s14;s15;s16s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717422 0.000000 2.384213 2.389198 0.000000 2.964928 3.032525 1.487592 0.000000 4.050822 3.257223 2.510809 1.551527 0.000000 3.994116 4.022158 3.035599 2.595243 1.543463 0.000000 5.504189 4.973813 4.492119 3.969223 2.572141 1.545584 0.000000 4.016176 3.264310 2.491972 1.544312 2.576172 3.965741 5.145722 0.000000 6.050550 6.067659 5.453446 5.174869 3.956308 2.580162 1.544941 6.501641 0.000000 1.256532 3.568746 1.429362 2.561150 3.624770 3.706679 5.217837 3.596561 5.875172 0.000000 3.562786 1.257972 1.424417 2.590265 3.190013 3.715110 4.938184 3.182975 5.879891 2.360208 0.000000 2.489194 3.588442 2.336761 3.773804 4.673594 4.650802 6.035427 4.650773 6.544989 1.498178 2.366695 0.000000 3.584998 2.486614 2.333558 3.785174 4.479377 4.654755 5.892842 4.465888 6.547728 2.361412 1.501268 1.414954 0.000000 7.590431 7.218376 6.884474 6.517412 5.154031 3.964304 2.581943 7.727107 1.546000 7.395030 7.202199 8.020900 7.915339 0.000000 3.196563 4.876904 3.714097 5.106763 6.001421 5.802288 7.137390 5.978145 7.430978 2.631332 3.707706 1.402644 2.458789 8.899283 0.000000 4.875325 3.187597 3.710376 5.124506 5.692804 5.809570 6.891520 5.684523 7.436759 3.702241 2.633246 2.457632 1.402662 8.705687 2.880209 0.000000 8.395332 8.409572 7.969359 7.751534 6.496700 5.156965 3.960644 9.060031 2.576809 8.277625 8.282045 8.789470 8.792304 1.543935 9.484786 9.490983 0.000000 4.585174 5.259590 4.693223 6.163095 6.953853 6.761872 7.981818 6.935848 8.223583 3.863714 4.278770 2.412864 2.798865 9.609197 1.419598 2.470084 10.134769 0.000000 5.262532 4.577422 4.691530 6.170113 6.824663 6.764758 7.874530 6.812972 8.226010 4.273894 3.866655 2.797466 2.413302 9.521338 2.469632 1.419655 10.137517 1.418252 0.000000 2.425900 4.061965 2.057503 1.107902 2.176135 2.805242 4.225237 2.177568 5.267755 2.531542 3.414999 3.973848 4.351715 6.662835 5.159211 5.747037 7.802805 6.378642 6.621254 0.000000 4.719653 4.169331 3.437993 2.152986 1.108798 2.178540 2.788921 2.754317 4.241224 4.495201 4.204552 5.668915 5.533628 5.261862 6.986678 6.763200 6.672824 7.998416 7.903053 2.496913 0.000000 4.788993 2.630949 2.809874 2.183352 1.106449 2.187251 2.831670 2.807537 4.262175 4.112845 2.974421 4.892975 4.370624 5.300511 6.256781 5.413544 6.696369 7.024288 6.670235 3.089800 1.779314 0.000000 3.563187 4.820410 3.312411 2.799974 2.182266 1.109891 2.182659 4.233477 2.819666 3.636284 4.294477 4.763391 5.081226 4.258594 5.795307 6.321779 5.285802 6.907143 7.130722 2.553173 2.548390 3.101214 0.000000 3.731330 3.603186 2.721045 2.864155 2.181616 1.109154 2.175755 4.299535 2.795446 3.232102 3.153782 3.885236 3.846130 4.242522 4.967624 4.906002 5.259949 5.820678 5.794696 3.181676 3.095437 2.528240 1.775628 0.000000 5.994830 5.628139 5.066202 4.237942 2.809358 2.181051 1.110401 5.239029 2.180085 5.844961 5.652563 6.827942 6.730401 2.808168 7.973214 7.803565 4.249931 8.900236 8.825708 4.386537 2.567872 3.177210 2.532105 3.092713 0.000000 6.095042 4.610024 4.690062 4.264437 2.789979 2.180451 1.110082 5.269531 2.179634 5.598683 4.830638 6.245363 5.848421 2.813143 7.395771 6.703583 4.249529 8.088672 7.785776 4.768475 3.089884 2.594846 3.097311 2.537606 1.776379 0.000000 3.832831 3.745591 2.733855 2.196068 3.535306 4.782897 6.084984 1.104394 7.357953 3.512929 3.456943 4.513115 4.486419 8.658818 5.724410 5.681934 9.932562 6.701223 6.683167 2.510190 3.759963 3.827112 4.906103 5.001094 6.215496 6.269722 0.000000 4.755440 2.648758 2.796217 2.195261 2.846898 4.298855 5.329279 1.103113 6.738964 4.083668 2.968408 4.862867 4.350559 7.876380 6.223212 5.396871 9.253301 6.994139 6.647306 3.101342 3.130639 2.629178 4.807622 4.520878 5.495697 5.220381 1.794509 0.000000 4.699183 4.195181 3.443268 2.179972 2.811652 4.242295 5.239189 1.104761 6.654465 4.484137 4.216584 5.659240 5.534319 7.772281 6.972571 6.766073 9.156827 7.988181 7.900032 2.522078 2.531241 3.143515 4.420918 4.816865 5.095893 5.418221 1.788356 1.790720 0.000000 5.885929 5.787498 5.281882 5.311888 4.242351 2.812372 2.180423 6.704174 1.110259 5.589511 5.535291 6.025158 5.995144 2.179324 6.801620 6.748177 2.800302 7.469162 7.445119 5.478664 4.774191 4.438263 3.152334 2.569892 3.096091 2.532609 7.496178 6.873353 7.028888 0.000000 5.770496 6.622547 5.610436 5.284419 4.251496 2.806732 2.180851 6.675642 1.110218 5.825600 6.258542 6.616508 6.849635 2.180568 7.413778 7.833756 2.806259 8.330289 8.517304 5.142063 4.452594 4.800162 2.589817 3.111147 2.539212 3.095945 7.445082 7.081224 6.780288 1.775837 0.000000 7.947554 7.684390 7.269284 6.681923 5.275327 4.249908 2.810533 7.788057 2.178456 7.845645 7.708296 8.629139 8.555017 1.109367 9.578003 9.442678 2.181785 10.380849 10.319478 6.762148 5.147316 5.493822 4.442811 4.775475 2.579711 3.139939 8.748739 7.989799 7.675113 3.093275 2.532467 0.000000 8.029830 6.972737 7.015040 6.698634 5.262156 4.249708 2.805231 7.806416 2.178445 7.669645 7.129775 8.182982 7.885192 1.109341 9.112004 8.561791 2.181733 9.703386 9.453298 7.017155 5.421253 5.174101 4.789736 4.439367 3.123199 2.579511 8.786603 7.799611 7.888883 2.534839 3.094118 1.774714 0.000000 3.055555 5.764400 4.250016 5.497958 6.448941 6.151977 7.513057 6.422085 7.706631 2.937005 4.540384 2.176615 3.451507 9.202076 1.094475 3.974623 9.701290 2.201243 3.468939 5.328458 7.358803 6.862453 5.947172 5.399117 8.291718 7.912244 6.096609 6.825504 7.339538 7.125459 7.532044 9.842386 9.534886 0.000000 5.760969 3.042253 4.244763 5.527448 5.936730 6.164749 7.098310 5.934749 7.717179 4.535009 2.937254 3.450604 2.176468 8.870926 3.974665 1.094511 9.712688 3.469236 2.201212 6.299319 6.982324 5.457217 6.826774 5.299719 8.003360 6.740763 6.026561 5.449103 6.991562 7.036190 8.247022 9.610262 8.591446 5.069035 0.000000 9.468612 9.255842 8.955880 8.679301 7.350662 6.097127 4.780234 9.924210 3.540273 9.331463 9.221114 9.838717 9.776545 2.204474 10.551993 10.434587 1.105682 11.164373 11.109799 8.765146 7.446167 7.479371 6.272934 6.252357 4.936374 4.939563 10.839338 10.070953 9.963876 3.818248 3.821413 2.528625 2.531077 10.791893 10.589821 0.000000 8.323357 8.244122 7.894650 7.883643 6.711440 5.317186 4.283088 9.243947 2.845459 8.121915 8.079730 8.452815 8.428793 2.198165 9.043609 8.998609 1.106516 9.573447 9.552450 7.988600 7.057590 6.842867 5.513232 5.185869 4.814014 4.468755 10.074660 9.386683 9.468184 2.615980 3.172256 3.108288 2.546728 9.291028 9.214527 1.787273 0.000000 8.237934 8.854541 8.118342 7.865490 6.718699 5.313502 4.284019 9.225013 2.841855 8.284089 8.593568 8.882723 9.057617 2.197800 9.510058 9.840972 1.106466 10.258080 10.410529 7.759862 6.845569 7.086643 5.208210 5.473724 4.476737 4.814517 10.037710 9.543326 9.286810 3.158830 2.618441 2.549048 3.108044 9.602172 10.172815 1.787497 1.785629 0.000000 5.351132 6.349176 5.731536 7.183926 7.986358 7.713811 8.911123 7.967727 9.037760 4.790563 5.372794 3.410546 3.894019 10.407220 2.180542 3.454286 10.817762 1.095295 2.175693 7.321879 9.022628 8.092260 7.790002 6.759342 9.842289 9.053080 7.679322 8.060310 9.010043 8.239760 9.088395 11.210578 10.534920 2.536957 4.366431 11.848063 10.200659 10.895522 0.000000 6.352512 5.340715 5.729167 7.194574 7.788201 7.718368 8.741942 7.779293 9.041777 5.367902 4.792700 3.892660 3.410734 10.264514 3.453940 2.180332 10.822434 2.175654 1.095329 7.691037 8.873858 7.547699 8.136339 6.720125 9.723789 8.573964 7.651656 7.527085 8.872501 8.201585 9.388128 11.110728 10.127712 4.366332 2.536431 11.757743 10.166168 11.146813 2.491691 0.000000 C16H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:17,8,14,9,7,6,18,19,5,15,16,4,12,13,10,11,3,1,2/E:(7,8)(10,11)(13,14)(15,16)(18,19)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40O1O1NCCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s1s3;s2s3;s10;s11s12;s9;s12;s13;s14;s15;s16s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4797256 0.1835953 0.1600983 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= 12246 NPrTT= 61887 LenC2= 10609 LenP2D= 33541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.988894187952 -825.819508985533 0.169385202419 -826.286444389922 -0.466935404389 -826.335468745013 -0.049024355091 -826.435952275001 -0.100483529988 -826.452360740680 -0.016408465679 -826.453160394145 -0.000799653465 -826.453346002183 -0.000185608038 -826.453383819205 -0.000037817022 -826.453736428226 -0.000352609021 -826.453735452639 0.000000975588 -826.453736894532 -0.000001441893 -826.453736908829 -0.000000014297 -826.453736965911 -0.000000057082 -826.453736968611 -0.000000002700 -826.453736968754 -0.000000000144 -826.453736968826 -0.000000000072 -826.453736968805 0.000000000021 -826.453736969 18 8.222244046384e+02 -4.686555704730e+03 1.656240798869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606228. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.88D+02 1.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.55D+02 3.39D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.76D-01 8.92D-02. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.82D-04 2.27D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.60D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.11D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 7.94D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.870 40.312 184.093 1.772 -2.353 179.564 270.722 101.051 307.338 2.983 -12.458 449.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3071.200S Sun Jan 7 02:49:47 2018 -18.76952 -18.76773 -14.05399 -10.02623 -10.02615 -9.94709 -9.94104 -9.94050 -9.93748 -9.93728 -9.93657 -9.93628 -9.89204 -9.88693 -9.88683 -9.88480 -9.88457 -9.88260 -9.87638 -0.98461 -0.96728 -0.88455 -0.80986 -0.74908 -0.72081 -0.70898 -0.69857 -0.67509 -0.63023 -0.61761 -0.60785 -0.57530 -0.56294 -0.54419 -0.52036 -0.50918 -0.50447 -0.47345 -0.44667 -0.43479 -0.43306 -0.42057 -0.41316 -0.40904 -0.39389 -0.38717 -0.38283 -0.37582 -0.37377 -0.36413 -0.35638 -0.34962 -0.34669 -0.34426 -0.33605 -0.33458 -0.33195 -0.31533 -0.31119 -0.30193 -0.29185 -0.27948 -0.27702 -0.27002 -0.26508 -0.25688 -0.25571 -0.23867 -0.23535 -0.22306 -0.12182 -0.07785 -0.02199 0.01473 0.08047 0.08526 0.08585 0.09272 0.09806 0.10146 0.10848 0.10995 0.11568 0.12106 0.12692 0.13006 0.13296 0.13757 0.14415 0.15647 0.15745 0.15907 0.16856 0.17406 0.17592 0.18067 0.18227 0.18563 0.19214 0.19524 0.19809 0.20052 0.21323 0.21869 0.22238 0.22506 0.22954 0.23669 0.24227 0.24682 0.25681 0.25781 0.26731 0.26830 0.27461 0.27966 0.28174 0.28964 0.29266 0.30485 0.31077 0.31439 0.32033 0.32520 0.32612 0.33209 0.33780 0.34118 0.34873 0.35428 0.36108 0.36849 0.37377 0.37832 0.38554 0.39204 0.40342 0.40924 0.41921 0.42621 0.43418 0.43594 0.44354 0.45408 0.46047 0.46605 0.47705 0.49225 0.50184 0.51858 0.52359 0.52731 0.53743 0.54249 0.55421 0.56276 0.57221 0.59688 0.60143 0.63560 0.64366 0.66035 0.66996 0.69518 0.72101 0.77408 0.77544 0.78971 0.79919 0.81890 0.84242 0.85535 0.86851 0.88450 0.89598 0.91032 0.92405 0.94402 0.94693 0.97363 0.98241 0.98811 0.99124 1.00293 1.02367 1.03366 1.05554 1.06840 1.08455 1.08742 1.09744 1.10346 1.12490 1.12777 1.13436 1.15931 1.17019 1.17409 1.17986 1.18264 1.19765 1.20364 1.22784 1.25250 1.26576 1.28929 1.30338 1.40013 1.43751 1.49654 1.53675 1.68153 1.72609 22.25571 22.46771 22.48953 22.55328 22.55736 22.55929 22.57519 22.59654 22.62856 22.64355 22.66312 22.66655 22.67146 22.68507 22.69763 22.77024 31.51043 41.53510 41.55716 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.199039 -0.204893 -0.263082 -0.027253 -0.400972 -0.360865 -0.371700 -0.721763 -0.355629 0.064197 0.095776 0.186933 0.190520 -0.356321 -0.359482 -0.358812 -0.696784 -0.212552 -0.211971 0.238713 0.197203 0.238644 0.197089 0.197381 0.187298 0.193937 0.224738 0.251045 0.217920 0.188705 0.189535 0.194694 0.195675 0.269879 0.269808 0.215055 0.209876 0.210159 0.238225 0.238113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.199039 -0.204893 -0.263082 0.211459 0.034874 0.033605 0.009535 -0.028060 0.022612 0.064197 0.095776 0.186933 0.190520 0.034049 -0.089603 -0.089004 -0.061694 0.025673 0.026142 0.00000 -4.67706572e-01 -6.75664740e-01 -1.38163066e-01 1.86869861e+02 4.03120122e+01 1.84092679e+02 1.77152897e+00 -2.35266314e+00 1.79564473e+02 -19.1059 -4.8880 -0.0005 0.0004 0.0005 2.9094 19.0097 20.8305 42.0471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9028 19.8981 41.9798 55.4351 66.3987 97.2945 108.8344 129.9668 137.3107 150.6128 172.2349 176.7847 197.7658 221.6101 224.5645 246.4300 252.3797 264.8491 337.6205 375.6185 398.5175 427.3813 454.9687 474.1659 500.1106 511.2079 524.6880 581.1548 659.1637 682.3422 693.5005 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