Gaussian 09 GINC-KIMIK2104 CBGUSER 000153567 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29233.inp" -scrdir="/scratch/" chk=000153567.chk nprocshared=8 mem=21GB #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 000153567 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 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 2 3 3 4 22 5 23 7 24 25 6 11 8 9 8 26 27 13 10 12 14 16 15 28 15 17 14 29 19 30 18 20 18 31 32 21 33 21 34 35 1.4083 1.4254 1.5447 1.4751 1.0842 1.4967 1.0857 1.5517 1.0964 1.0957 1.4444 1.3991 1.446 1.4225 1.5392 1.098 1.0985 1.4065 1.4215 1.42 1.4105 1.4178 1.3878 1.0874 1.3964 1.4001 1.3969 1.0897 1.4035 1.0881 1.3972 1.4023 1.3924 1.0885 1.088 1.3921 1.0882 1.3917 1.0881 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 7 7 24 3 3 6 5 5 8 4 4 4 8 8 26 6 6 7 6 6 10 9 9 14 5 5 15 9 9 15 8 8 14 10 10 13 11 11 12 10 10 18 12 12 18 16 16 17 14 14 21 16 16 21 19 19 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 22 4 22 22 5 23 5 23 23 7 24 25 24 25 25 6 11 11 8 9 9 8 26 27 26 27 27 7 13 13 10 12 12 14 16 16 15 28 28 15 17 17 14 29 29 13 19 19 12 30 30 18 20 20 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 128.7303 115.9924 109.2361 121.1099 112.3076 131.2111 112.2064 105.8346 121.298 115.0004 110.207 108.7531 111.8749 108.9734 109.9119 107.0226 118.7765 120.4601 120.7517 124.7259 117.3203 117.9449 118.1105 107.0047 109.7302 110.1587 106.6946 104.3072 124.2018 119.8477 115.8195 120.7894 120.6319 118.5786 120.3205 120.504 119.1755 120.6388 120.0274 119.33 120.1112 120.0636 119.8251 121.7372 119.2452 119.012 119.351 119.8036 120.8433 120.5124 118.6615 120.822 119.4497 119.8333 120.717 120.8797 120.6412 118.4788 120.5237 120.743 118.7333 120.6932 120.6199 118.6868 120.5543 120.6733 118.7724 119.94 120.0285 120.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 4 4 22 22 1 1 1 3 3 3 22 22 22 1 1 2 2 23 23 2 2 2 24 24 24 25 25 25 3 3 11 11 3 3 6 6 5 5 9 9 5 5 8 8 4 4 26 26 27 27 6 6 7 7 6 6 12 12 6 6 10 10 9 9 16 16 9 9 14 14 5 5 28 28 9 9 17 17 9 9 15 15 8 8 29 29 10 10 13 13 10 10 20 20 10 10 18 18 12 12 31 31 14 14 33 33 16 16 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 23 5 23 7 24 25 7 24 25 7 24 25 6 11 6 11 6 11 8 26 27 8 26 27 8 26 27 8 9 8 9 15 28 15 28 7 13 7 13 10 12 10 12 6 13 6 13 6 13 14 29 14 29 14 16 14 16 15 17 15 17 13 19 13 19 18 20 18 20 12 30 12 30 11 30 11 30 18 31 18 31 10 19 10 19 21 33 21 33 17 32 17 32 21 34 21 34 16 32 16 32 20 35 20 35 19 35 19 35 106.3878 -26.9692 -26.4663 -159.8233 -110.5491 130.0551 12.0559 -47.2659 -166.6618 75.3391 90.0133 -29.3826 -147.3818 -115.1398 63.6273 -56.1702 122.5969 80.554 -100.6789 -36.9587 -161.8441 85.5608 82.3032 -42.5822 -155.1774 -160.7098 74.4049 -38.1903 -2.2506 176.6367 178.986 -2.1267 -177.6669 1.6212 1.0757 -179.6363 -6.5192 177.8218 174.5998 -1.0592 -178.1247 1.7407 0.8402 -179.2945 59.4435 -124.7389 -177.2374 -1.4198 -64.5978 111.2197 0.4685 179.6008 -175.5437 3.5886 -0.0218 179.9539 -179.8899 0.0858 -0.3178 179.8407 179.5506 -0.2909 -0.598 179.923 179.426 -0.0529 0.1396 -179.9102 -179.8845 0.0657 0.4328 179.7055 -178.8602 0.4126 -0.8164 179.9267 179.0255 -0.2314 0.2747 -179.9197 -179.5673 0.2384 0.3718 179.8452 -178.7625 0.7109 -0.0128 179.905 -179.4838 0.4339 -0.1627 179.9241 179.8876 -0.0256 -0.0129 179.9992 179.9366 -0.0512 -0.044 179.8709 -179.8537 0.0612 0.0665 179.991 -179.8529 0.0717 -0.0534 -179.9779 179.9347 0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10863 LenP2D= 36201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.00695 0.01259 0.01413 0.01463 0.01784 0.01892 0.01936 0.01966 0.02010 0.02020 0.02034 0.02060 0.02080 0.02111 0.02125 0.02130 0.02133 0.02148 0.02157 0.02161 0.02166 0.02197 0.02202 0.02375 0.02835 0.03238 0.04438 0.04840 0.05300 0.05758 0.06832 0.07317 0.09082 0.10312 0.11573 0.12494 0.13191 0.14285 0.15992 0.15998 0.15999 0.16000 0.16000 0.16009 0.16021 0.16260 0.19094 0.20863 0.21920 0.22164 0.22504 0.22692 0.23422 0.23802 0.24437 0.24563 0.24832 0.25007 0.25023 0.26468 0.27352 0.28553 0.31318 0.32419 0.32578 0.33840 0.33892 0.33982 0.34211 0.34475 0.34848 0.34993 0.35027 0.35035 0.35042 0.35075 0.35155 0.35300 0.35360 0.35552 0.36239 0.37189 0.38177 0.40032 0.41043 0.41155 0.43230 0.43977 0.44453 0.44744 0.45140 0.45224 0.45362 0.45749 0.46526 0.46732 0.46960 0.51205 RFO step: Lambda=-4.08802174D-07. 1 2 0.00051578 0.00000027 0.00000064 0.00000061 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 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 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 D110 2.87530 2.88812 2.80202 2.85790 2.07597 2.82009 2.07833 2.98302 2.08621 2.08777 2.72804 2.66218 2.81332 2.74143 2.93966 2.08872 2.09347 2.62800 2.71996 2.73751 2.71646 2.72743 2.65779 2.06887 2.68075 2.73617 2.72413 2.07414 2.68637 2.07100 2.73228 2.68610 2.61025 2.07167 2.07148 2.66526 2.07158 2.66648 2.07159 2.06982 2.30257 1.90651 2.00279 2.00809 1.98776 2.24941 1.90124 1.97746 2.04427 2.02967 1.78036 1.95370 1.97465 1.94814 1.91496 1.89106 1.98668 2.17092 2.12545 2.16849 2.04402 2.07053 2.07865 1.90326 1.86839 1.87594 1.87394 1.85142 2.20529 2.05620 2.01481 2.11521 2.09880 2.06892 2.08580 2.11202 2.08530 2.10563 2.07246 2.10472 2.09206 2.08410 2.10694 2.16788 2.07223 2.04260 2.06804 2.08769 2.12714 2.09891 2.10164 2.08240 2.07442 2.08166 2.12708 2.12098 2.05956 2.10262 2.10563 2.07091 2.10663 2.10382 2.08188 2.09748 2.10741 2.07923 2.09654 2.10047 2.09153 2.09118 1.94263 -0.49539 -0.41455 -2.85256 -2.14064 2.05763 -0.08505 -0.87488 -2.95980 1.18071 1.49144 -0.59348 -2.73615 -2.11381 1.00978 -0.88737 2.23621 1.55683 -1.60277 -0.60823 -2.76847 1.51886 1.48060 -0.67964 -2.67549 -2.70611 1.41683 -0.57902 -0.05584 3.06765 3.10324 -0.05646 -3.10016 0.01208 0.02205 3.13429 -0.22468 3.04900 2.93528 -0.07423 -3.06533 0.05193 0.05920 -3.10672 1.14794 -2.12301 -2.96170 0.05053 -0.97638 2.03586 0.03243 3.14015 -2.99143 0.11630 0.00002 3.12937 -3.11765 0.01170 -0.01426 3.14044 3.10365 -0.02484 -0.04326 3.12509 3.11039 -0.00445 0.00854 -3.12603 3.13790 0.00333 0.01862 3.13690 -3.09308 0.02520 -0.02211 -3.14065 3.10620 -0.01233 0.01818 -3.13035 -3.11020 0.02446 0.02685 3.14106 -3.08140 0.03281 0.00191 3.14062 -3.11200 0.02671 -0.01591 3.13317 3.11847 -0.01563 0.00037 3.13754 -3.13398 0.00319 0.00257 3.13652 -3.13192 0.00203 0.00182 -3.14058 -3.13686 0.00391 -0.00298 3.13943 -3.14011 0.00230 -0.00022 0.00005 0.00000 0.00013 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00009 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00001 -0.00002 0.00000 0.00007 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00008 0.00002 -0.00004 -0.00006 -0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 0.00004 0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 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0.00017 0.00026 0.00000 0.00009 -0.00013 -0.00017 0.00004 0.00000 -0.00007 0.00030 -0.00041 -0.00004 0.00043 0.00006 0.00040 0.00003 -0.00014 0.00003 -0.00011 0.00007 -0.00006 -0.00015 0.00010 0.00001 -0.00011 -0.00005 -0.00002 0.00004 0.00007 -0.00008 0.00011 -0.00003 -0.00007 0.00004 -0.00011 0.00000 0.00006 0.00021 -0.00012 0.00003 0.00005 -0.00003 -0.00002 -0.00009 0.00005 0.00012 -0.00006 0.00001 -0.00174 0.00054 0.00006 0.00040 0.00012 0.00001 -0.00010 0.00014 -0.00001 0.00000 -0.00005 0.00003 0.00027 0.00013 0.00010 0.00001 0.00002 -0.00005 -0.00004 0.00003 0.00004 0.00007 -0.00007 0.00001 0.00008 0.00009 0.00018 0.00004 -0.00004 0.00002 0.00012 0.00003 -0.00005 0.00002 0.00003 0.00004 0.00001 -0.00004 0.00002 0.00002 0.00036 0.00064 0.00010 0.00012 -0.00106 -0.00095 0.00022 -0.00022 0.00043 0.00071 -0.00052 0.00014 0.00000 0.00033 -0.00016 0.00017 -0.00009 0.00005 0.00003 -0.00004 0.00006 -0.00001 0.00012 0.00019 -0.00035 -0.00013 0.00010 0.00006 0.00006 -0.00013 -0.00004 0.00007 -0.00010 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00009 0.00011 0.00004 -0.00005 0.00001 0.00016 0.00007 -0.00023 -0.00007 0.00004 0.00003 0.00002 0.00016 -0.00017 -0.00007 0.00000 0.00007 0.00003 -0.00010 0.00007 0.00002 -0.00009 0.00007 0.00000 -0.00008 0.00008 0.00000 -0.00013 0.00012 0.00001 -0.00003 0.00002 0.00065 -0.00080 0.00207 0.00062 -0.00142 -0.00157 -0.00191 -0.00047 -0.00062 -0.00096 -0.00135 -0.00150 -0.00184 0.00136 0.00119 -0.00004 -0.00021 0.00128 0.00112 0.00015 0.00007 0.00008 0.00018 0.00009 0.00011 0.00050 0.00041 0.00043 0.00013 0.00066 0.00029 0.00082 -0.00020 0.00005 -0.00038 -0.00013 -0.00003 0.00102 -0.00057 0.00048 -0.00078 -0.00072 -0.00028 -0.00022 0.00009 -0.00095 0.00033 -0.00071 0.00039 -0.00065 -0.00027 -0.00030 0.00066 0.00064 -0.00014 0.00001 -0.00019 -0.00005 0.00019 0.00020 0.00025 0.00026 0.00036 0.00030 0.00021 0.00016 -0.00018 -0.00021 -0.00003 -0.00006 -0.00020 0.00014 -0.00045 -0.00010 0.00029 -0.00005 0.00028 -0.00007 -0.00025 -0.00013 -0.00023 -0.00011 -0.00015 -0.00009 -0.00013 -0.00007 -0.00014 -0.00011 -0.00019 -0.00017 0.00020 0.00013 0.00023 0.00016 -0.00005 0.00002 -0.00008 -0.00001 0.00001 0.00009 -0.00011 -0.00004 0.00002 -0.00003 -0.00001 -0.00006 0.00008 0.00012 0.00000 0.00005 2.87356 2.88866 2.80208 2.85830 2.07609 2.82011 2.07823 2.98317 2.08621 2.08777 2.72799 2.66222 2.81358 2.74156 2.93976 2.08872 2.09349 2.62795 2.71992 2.73754 2.71650 2.72751 2.65772 2.06888 2.68083 2.73626 2.72430 2.07418 2.68633 2.07102 2.73241 2.68614 2.61020 2.07169 2.07150 2.66530 2.07160 2.66644 2.07161 2.06983 2.30293 1.90714 2.00289 2.00821 1.98670 2.24846 1.90146 1.97723 2.04470 2.03038 1.77984 1.95384 1.97465 1.94847 1.91481 1.89123 1.98659 2.17097 2.12548 2.16845 2.04408 2.07052 2.07877 1.90345 1.86804 1.87581 1.87404 1.85148 2.20535 2.05607 2.01477 2.11528 2.09870 2.06895 2.08581 2.11206 2.08525 2.10562 2.07237 2.10483 2.09210 2.08406 2.10695 2.16804 2.07230 2.04237 2.06797 2.08772 2.12717 2.09893 2.10181 2.08223 2.07435 2.08167 2.12715 2.12101 2.05946 2.10269 2.10565 2.07082 2.10669 2.10382 2.08180 2.09756 2.10742 2.07910 2.09667 2.10048 2.09150 2.09120 1.94328 -0.49618 -0.41248 -2.85194 -2.14206 2.05606 -0.08696 -0.87536 -2.96042 1.17975 1.49009 -0.59498 -2.73799 -2.11245 1.01097 -0.88741 2.23600 1.55812 -1.60165 -0.60807 -2.76841 1.51895 1.48078 -0.67955 -2.67539 -2.70561 1.41724 -0.57859 -0.05570 3.06831 3.10353 -0.05564 -3.10036 0.01213 0.02167 3.13416 -0.22471 3.05002 2.93471 -0.07374 -3.06612 0.05121 0.05892 -3.10694 1.14804 -2.12396 -2.96137 0.04982 -0.97598 2.03521 0.03216 3.13986 -2.99077 0.11693 -0.00011 3.12938 -3.11784 0.01165 -0.01407 3.14064 3.10389 -0.02458 -0.04290 3.12539 3.11060 -0.00430 0.00837 -3.12623 3.13786 0.00326 0.01842 3.13704 -3.09352 0.02510 -0.02182 -3.14070 3.10648 -0.01240 0.01793 -3.13048 -3.11043 0.02435 0.02670 3.14097 -3.08153 0.03274 0.00177 3.14051 -3.11220 0.02655 -0.01571 3.13330 3.11870 -0.01547 0.00032 3.13757 -3.13406 0.00318 0.00259 3.13661 -3.13203 0.00200 0.00184 -3.14061 -3.13687 0.00386 -0.00290 3.13956 -3.14010 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000028 0.002805 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.536307e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 2 3 3 4 22 5 23 7 24 25 6 11 8 9 8 26 27 13 10 12 14 16 15 28 15 17 14 29 19 30 18 20 18 31 32 21 33 21 34 35 1.5215 1.5283 1.4828 1.5123 1.0986 1.4923 1.0998 1.5785 1.104 1.1048 1.4436 1.4088 1.4887 1.4507 1.5556 1.1053 1.1078 1.3907 1.4393 1.4486 1.4375 1.4433 1.4064 1.0948 1.4186 1.4479 1.4415 1.0976 1.4216 1.0959 1.4459 1.4214 1.3813 1.0963 1.0962 1.4104 1.0962 1.411 1.0962 1.0953 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 3 4 1 1 2 2 5 2 2 2 7 7 24 3 3 6 5 5 8 4 4 4 8 8 26 6 6 7 6 6 10 9 9 14 5 5 15 9 9 15 8 8 14 10 10 13 11 11 12 10 10 18 12 12 18 16 16 17 14 14 21 16 16 21 19 19 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 22 4 22 22 5 23 5 23 23 7 24 25 24 25 25 6 11 11 8 9 9 8 26 27 26 27 27 7 13 13 10 12 12 14 16 16 15 28 28 15 17 17 14 29 29 13 19 19 12 30 30 18 20 20 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 131.9273 109.2349 114.7512 115.055 113.8904 128.8816 108.9331 113.3 117.128 116.2915 102.0071 111.9387 113.1392 111.6202 109.7194 108.3497 113.8283 124.3843 121.7792 124.2455 117.114 118.6326 119.098 109.0487 107.0511 107.4833 107.3687 106.0786 126.3538 117.8117 115.4401 121.1929 120.2523 118.5406 119.5077 121.0097 119.479 120.6436 118.7431 120.5917 119.8663 119.4103 120.719 124.2103 118.7303 117.0326 118.4899 119.6156 121.8761 120.2587 120.4153 119.3127 118.8555 119.2706 121.8727 121.523 118.0043 120.4715 120.6437 118.6542 120.7007 120.5402 119.2829 120.1767 120.7458 119.1308 120.1229 120.3483 119.8358 119.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 4 22 22 1 1 1 3 3 3 22 22 22 1 1 2 2 23 23 2 2 2 24 24 24 25 25 25 3 3 11 11 3 3 6 6 5 5 9 9 5 5 8 8 4 4 26 26 27 27 6 6 7 7 6 6 12 12 6 6 10 10 9 9 16 16 9 9 14 14 5 5 28 28 9 9 17 17 9 9 15 15 8 8 29 29 10 10 13 13 10 10 20 20 10 10 18 18 12 12 31 31 14 14 33 33 16 16 34 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 23 5 23 7 24 25 7 24 25 7 24 25 6 11 6 11 6 11 8 26 27 8 26 27 8 26 27 8 9 8 9 15 28 15 28 7 13 7 13 10 12 10 12 6 13 6 13 6 13 14 29 14 29 14 16 14 16 15 17 15 17 13 19 13 19 18 20 18 20 12 30 12 30 11 30 11 30 18 31 18 31 10 19 10 19 21 33 21 33 17 32 17 32 21 34 21 34 16 32 16 32 20 35 20 35 19 35 19 111.3043 -28.3836 -23.7519 -163.4399 -122.6498 117.8933 -4.8729 -50.1272 -169.584 67.6497 85.4532 -34.0036 -156.7699 -121.1122 57.8559 -50.8428 128.1253 89.2 -91.832 -34.8488 -158.6217 87.0244 84.8324 -38.9405 -153.2944 -155.0486 81.1784 -33.1754 -3.1992 175.7632 177.8026 -3.235 -177.6262 0.6921 1.2633 179.5817 -12.8733 174.6949 168.179 -4.2528 -175.6307 2.9755 3.3921 -178.0017 65.7723 -121.6395 -169.6931 2.8951 -55.9422 116.646 1.8582 179.9176 -171.3962 6.6633 0.0013 179.2998 -178.6282 0.6704 -0.8169 179.934 177.8259 -1.4233 -2.4785 179.0542 178.2121 -0.2552 0.4895 -179.1081 179.7882 0.1906 1.0669 179.7312 -177.2203 1.444 -1.2668 -179.9458 177.9723 -0.7066 1.0415 -179.3559 -178.2012 1.4015 1.5386 179.9695 -176.5511 1.8799 0.1092 179.9442 -178.3045 1.5305 -0.9115 179.5177 178.6752 -0.8956 0.0212 179.768 -179.5638 0.183 0.1475 179.7095 -179.4455 0.1165 0.1045 -179.9422 -179.729 0.2242 -0.1705 179.8763 -179.9148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.408316 0.000000 1.425444 1.544703 0.000000 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AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521544 0.000000 1.528328 1.482766 0.000000 2.770806 1.512336 2.522593 0.000000 2.725101 2.485187 1.492330 3.529362 0.000000 3.740795 2.900656 2.460037 3.501366 1.443617 0.000000 3.703530 2.402551 2.755095 1.578549 3.235424 2.716954 0.000000 4.058260 2.785011 2.888329 2.701860 2.592150 1.488744 1.555601 0.000000 5.000248 4.253066 3.791883 4.885815 2.469318 1.450701 3.995129 2.527990 0.000000 6.164559 5.180077 4.973988 5.524981 3.803698 2.517763 4.450058 2.911505 1.439342 0.000000 3.440932 3.663818 2.566366 4.870683 1.408767 2.492139 4.636680 3.877435 2.849121 4.286917 0.000000 5.418780 5.040598 4.328485 5.944030 2.839442 2.514080 5.218708 3.862172 1.448630 2.482468 2.449741 0.000000 5.378264 4.018247 4.271552 3.718486 3.816086 2.466228 2.492485 1.390679 2.834606 2.474132 4.956455 4.283164 0.000000 6.325534 5.084968 5.174004 5.046609 4.337997 2.898729 3.865177 2.503255 2.485207 1.437490 5.174502 3.798746 1.441546 0.000000 4.767571 4.795020 3.843220 5.924734 2.445911 2.886078 5.462252 4.373890 2.481456 3.781810 1.406443 1.418590 5.147168 4.965623 0.000000 7.430773 6.537231 6.270943 6.955693 4.976291 3.840578 5.888926 4.354444 2.509040 1.443296 5.154160 2.875288 3.795442 2.488260 4.293450 0.000000 6.832562 6.429240 5.775253 7.289489 4.287113 3.831137 6.479813 5.028253 2.500999 2.847511 3.777167 1.447919 5.142576 4.284836 2.491456 2.456492 0.000000 7.692549 7.052230 6.580854 7.712993 5.143253 4.333378 6.755695 5.223907 2.882801 2.487532 4.917828 2.468963 4.961397 3.801672 3.758167 1.445862 1.381287 0.000000 7.672476 6.364743 6.562659 6.170208 5.758535 4.320196 4.981224 3.795009 3.782672 2.471219 6.556670 4.953405 2.502650 1.421566 6.228236 2.850329 5.127294 4.296021 0.000000 8.591333 7.556568 7.443353 7.784516 6.244539 4.989342 6.649466 5.184176 3.796240 2.471777 6.539739 4.296391 4.286710 2.845699 5.714345 1.421424 3.761692 2.506267 2.447712 0.000000 8.694863 7.482497 7.566239 7.448788 6.568742 5.180159 6.271334 4.962060 4.288001 2.848842 7.134156 5.149885 3.788667 2.459206 6.537144 2.462155 4.918492 3.795074 1.410397 1.411038 0.000000 2.150174 1.098557 2.187478 2.199926 2.610531 2.792624 2.893283 2.795375 3.923145 4.755596 3.663512 4.697892 3.826775 4.710742 4.587078 6.035175 5.992904 6.548458 5.942461 7.021675 6.981566 0.000000 2.153163 2.212541 1.099804 2.707376 2.211466 3.040916 2.769229 3.256117 4.378069 5.508575 3.177766 4.938520 4.624529 5.621128 4.443183 6.822234 6.371295 7.162458 6.981126 7.963718 8.031121 3.133019 0.000000 3.473760 2.180250 3.471930 1.103977 4.348694 4.144203 2.234898 3.188594 5.408513 5.857679 5.671824 6.539171 3.895625 5.211783 6.637700 7.253610 7.810408 8.113443 6.177086 7.948802 7.484242 2.442875 3.790076 0.000000 2.966836 2.195656 2.897560 1.104801 4.152423 4.327812 2.211174 3.581194 5.757993 6.460587 5.428288 6.750340 4.616946 5.984300 6.597755 7.899802 8.135470 8.623534 7.094895 8.745557 8.396260 3.104051 2.713058 1.790894 0.000000 4.709491 3.352328 3.854672 2.202814 4.287398 3.565106 1.105301 2.162105 4.664756 4.815313 5.679885 5.998381 2.493895 3.923108 6.404797 6.208640 7.152406 7.243680 4.783573 6.756192 6.155699 3.736822 3.796866 2.445568 2.680586 0.000000 3.797967 2.840211 2.673537 2.178214 3.234350 2.966777 1.107815 2.162414 4.251152 4.849658 4.545279 5.336891 3.170916 4.426391 5.439677 6.253608 6.628964 7.008507 5.575858 7.090036 6.804388 3.569813 2.268279 3.074719 2.353799 1.768387 0.000000 3.298917 3.964244 2.791301 5.266088 2.160223 3.471187 5.271825 4.750027 3.943346 5.380738 1.094800 3.445348 5.926403 6.240380 2.178050 6.222123 4.665560 5.890899 7.632600 7.616923 8.227036 4.088118 3.295444 6.105260 5.667321 6.359309 5.088321 0.000000 5.931452 4.478178 4.932286 3.816093 4.725197 3.467282 2.627532 2.146187 3.931364 3.451711 5.951214 5.379731 1.097588 2.172783 6.225593 4.656412 6.203107 5.921309 2.701107 4.895614 4.105417 4.361608 5.176273 3.794090 4.624656 2.152212 3.373043 6.873972 0.000000 5.517134 5.737191 4.738762 6.939587 3.439763 3.981992 6.536611 5.469649 3.472172 4.656268 2.177110 2.176169 6.213151 5.931703 1.095927 4.917632 2.710269 4.087400 7.126356 6.320378 7.288282 5.519439 5.300216 7.658855 7.571436 7.492219 6.468288 2.518547 7.298567 0.000000 7.350727 7.140214 6.382331 8.118478 4.900464 4.698904 7.393246 5.995572 3.481744 3.943570 4.100694 2.188359 6.207092 5.380959 2.699205 3.455720 1.096279 2.155363 6.200407 4.657806 5.901645 6.718166 6.970092 8.680730 8.922920 8.128763 7.477746 4.804548 7.277671 2.454092 0.000000 8.752004 8.133102 7.662258 8.796008 6.212669 5.429513 7.825243 6.289211 3.978887 3.474702 5.893904 3.466625 5.933015 4.677578 4.647081 2.193659 2.157698 1.096180 4.926760 2.733135 4.138593 7.597140 8.240999 9.168073 9.714618 8.271759 8.077341 6.816190 6.838546 4.790453 2.496882 0.000000 8.039172 6.633821 6.989681 6.201320 6.382245 4.950527 5.035650 4.121456 4.660986 3.461895 7.324587 5.926857 2.732344 2.178772 7.138549 3.946560 6.197537 5.392246 1.096234 3.441078 2.178377 6.264339 7.343203 6.078654 7.074310 4.603866 5.687028 8.373688 2.469106 8.084224 7.277950 6.006746 0.000000 9.547811 8.571050 8.412292 8.857469 7.148449 5.964565 7.734293 6.256244 4.681204 3.463075 7.298408 4.934052 5.382917 3.941936 6.330254 2.176991 4.106424 2.731948 3.440618 1.096239 2.178383 8.004313 8.945243 9.020881 9.822365 7.850127 8.149717 8.349034 5.974914 6.791375 4.820356 2.499805 4.345982 0.000000 9.714474 8.456464 8.606104 8.330505 7.648168 6.247685 7.152481 5.928696 5.383274 3.944141 8.229093 6.218402 4.673250 3.449400 7.614804 3.451397 5.890257 4.677719 2.173945 2.174306 1.095300 7.943497 9.052776 8.286815 9.266735 6.918672 7.706013 9.321714 4.803541 8.338210 6.823572 4.836468 2.506373 2.505794 0.000000 0.5881017 0.2664193 0.1887207 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10817 LenP2D= 35970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -844.314262532634 -844.404988271042 -0.090725738408 -844.517446632782 -0.112458361740 -844.490208051467 0.027238581315 -844.560808357240 -0.070600305773 -844.563749332584 -0.002940975344 -844.564125579733 -0.000376247149 -844.564200802699 -0.000075222966 -844.564203871783 -0.000003069084 -844.564336759286 -0.000132887503 -844.564337228217 -0.000000468931 -844.564337192512 0.000000035705 -844.564337620326 -0.000000427814 -844.564337631865 -0.000000011538 -844.564337632950 -0.000000001085 -844.564337633308 -0.000000000357 -844.564337633326 -0.000000000019 -844.564337633341 -0.000000000015 -844.564337633 18 8.417266474081e+02 -5.073948846147e+03 1.832599141590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57081298e-01 -4.89789346e-01 2.00615954e-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 8 6 6 6 6 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 -0.063412315 0.043762331 -0.023429996 0.025339062 -0.018758076 0.020743458 0.046464073 -0.015790663 0.001113371 -0.009260539 -0.027504812 -0.002661743 -0.008115191 0.013617646 0.001621851 -0.016776234 0.006063690 0.001265072 0.002304560 0.001472705 0.001190056 -0.000112222 -0.029820779 -0.001876327 0.005622048 -0.005875373 0.001334140 -0.004665417 0.006848128 0.000396815 -0.003503617 0.001565394 0.000732666 -0.012049445 0.005162448 0.001062420 -0.040197622 0.005062472 0.003563883 0.014380996 -0.007110778 -0.001537094 -0.006713188 0.013613312 -0.000469464 0.008902425 -0.012406651 -0.000340371 0.041371017 0.003228087 -0.004303189 -0.009551281 0.041594012 -0.000304798 0.006183217 -0.011728292 -0.000324671 0.012795660 -0.001353642 -0.001294644 0.007281579 -0.006139433 -0.000465748 0.006308916 0.011961238 -0.005263264 -0.002807420 -0.009043184 0.005908534 -0.000097239 -0.007216105 -0.004097906 -0.005499696 -0.003400981 0.004398095 0.006001326 -0.004453743 -0.000603008 -0.005940358 0.003501023 0.004721810 -0.005734025 0.000628098 0.000112161 -0.000942930 -0.004026678 0.000140307 0.004156432 0.005071708 -0.000397451 -0.002803955 0.005201626 0.000158608 0.005964681 -0.000163862 -0.000546821 -0.003544094 -0.005245036 0.000500714 0.003469206 0.005312079 -0.000631766 0.005181588 -0.003627909 -0.000415698 0.063412315 0.013876762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.597798977868 -844.597810801128 -0.000011823261 -844.597809862733 0.000000938396 -844.597811087137 -0.000001224405 -844.597811106798 -0.000000019661 -844.597811115203 -0.000000008406 -844.597811117464 -0.000000002261 -844.597811117486 -0.000000000021 -844.597811117545 -0.000000000060 -844.597811117519 0.000000000026 -844.597811118 10 8.403094440419e+02 -5.026990328966e+03 1.809963873983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771790 -9.947952 -9.947756 -9.930289 -9.929970 -9.924737 -9.922659 -9.922623 -9.922177 -9.921217 -9.920853 -9.916738 -9.912552 -9.912181 -9.911830 -9.911716 -9.911282 -9.911248 -9.911183 -9.910603 -9.910264 -0.951956 -0.817915 -0.781103 -0.767357 -0.734448 -0.727096 -0.702447 -0.681589 -0.669331 -0.662155 -0.608610 -0.602667 -0.574527 -0.567035 -0.559902 -0.536231 -0.519514 -0.493721 -0.473816 -0.466553 -0.460175 -0.444881 -0.431836 -0.416927 -0.407054 -0.401546 -0.394794 -0.394291 -0.387043 -0.373014 -0.367792 -0.359416 -0.357752 -0.349914 -0.339159 -0.332087 -0.330556 -0.325483 -0.316814 -0.310231 -0.300116 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0.720319 0.733987 0.743572 0.784309 0.801763 0.832090 0.838805 0.860104 0.873940 0.892925 0.905985 0.914138 0.932860 0.943642 0.961203 0.975648 0.984381 0.988947 0.993946 1.004376 1.008930 1.028978 1.039127 1.075002 1.093641 1.117448 1.120044 1.136222 1.148220 1.173114 1.182747 1.192939 1.215937 1.218126 1.233608 1.249463 1.278154 1.284417 1.295201 1.341742 1.383058 1.422039 1.432636 1.463733 1.489556 1.671267 22.251685 22.471449 22.493137 22.517227 22.542247 22.592701 22.607189 22.615350 22.625271 22.635939 22.660750 22.678481 22.694417 22.708077 22.736745 22.763100 22.776777 22.782217 22.800620 22.821217 41.524545 29.117933 15.955755 15.955006 15.954232 15.955424 15.952172 15.952493 15.953738 15.953195 15.952098 15.951962 15.957422 15.955222 15.953399 15.957422 15.954293 15.953617 15.954173 15.954530 15.953891 15.952565 2.288986 1.469149 1.509577 1.489101 1.500781 1.553884 1.598733 1.632267 1.709749 1.661016 1.740161 1.492842 1.528095 1.454456 1.590645 1.415895 1.471439 1.517620 1.179691 1.405909 1.244180 1.325302 1.303839 1.397593 1.218868 1.338287 1.300037 1.385681 1.255354 1.248687 1.116600 1.356238 1.374335 1.365643 1.494081 1.417420 1.311430 1.172311 1.364467 1.384294 1.122902 1.583584 1.550028 1.131610 1.381668 1.609528 1.224366 1.288003 2.191785 1.286062 1.430294 1.443916 1.432613 1.494253 1.653679 2.043037 2.214851 1.565822 1.452716 1.290949 1.255816 1.332426 1.275997 1.238486 1.154204 1.313630 1.180645 1.268905 1.192347 1.249202 1.302523 1.605999 1.311413 1.408259 1.448157 1.467359 1.186200 1.319998 1.300012 1.428792 1.495594 1.182701 1.605353 1.279036 1.375696 1.398684 1.156621 1.291665 1.336483 1.320109 1.439735 1.470838 1.440957 1.310281 1.534972 1.675649 1.731143 1.686219 1.746480 1.547963 1.823845 1.850226 1.754076 1.755419 1.559117 1.757654 1.629168 2.113676 1.646092 1.711183 1.794183 1.783982 1.987814 1.634158 2.206457 1.720452 1.822755 2.073799 2.183390 2.093350 2.116156 2.114994 2.053957 2.161784 1.912609 2.060165 1.870070 2.048597 2.055118 1.715024 1.817025 1.896873 1.853553 2.367126 2.409354 1.916161 1.918061 2.204032 2.313691 2.155837 2.422804 2.659914 2.755605 2.037697 2.136767 3.152969 2.456042 2.465845 3.285097 2.257069 2.200514 2.317930 2.159648 1.955176 2.352744 2.506364 2.334436 2.336991 2.485415 2.695310 2.863864 2.821438 2.722086 2.904059 2.809495 2.747120 2.866904 2.957484 2.803853 2.890924 2.857705 2.912553 2.983358 2.883073 2.884570 2.859247 2.700769 2.678893 2.839146 2.809025 2.945073 2.791102 2.980348 2.698198 2.885889 2.884345 3.197965 2.986716 3.010120 2.901885 2.888226 2.849449 2.969910 2.900088 2.904803 5.247499 57.413563 57.413659 57.410667 57.405706 57.410116 57.406482 57.394917 57.405972 57.406389 57.414825 57.392472 57.402250 57.400940 57.399594 57.403497 57.394051 57.397933 57.386976 57.393601 57.381308 105.842928 8.403094440419D+02 PT2999.700S Fri Sep 1 09:52:38 2017 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 O C C C C 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 -0.185968 -0.149950 -0.338563 -0.425910 0.339110 0.054443 -0.659651 0.458419 0.035542 -0.040076 -0.465672 0.499543 -0.842781 0.546601 -0.489093 0.506675 -0.514599 -0.514037 -0.494716 -0.469067 -0.251929 0.258326 0.245551 0.226821 0.232298 0.243849 0.231309 0.256021 0.246757 0.245986 0.243876 0.243370 0.247642 0.245444 0.234430 0.00000 -9.92474 -9.92266 -9.92262 -9.92218 -9.92122 -9.92085 -9.91674 -9.91255 -9.91218 -9.91183 -9.91172 -9.91128 -9.91125 -9.91118 -9.91060 -9.91026 -0.95196 -0.81791 -0.78110 -0.76736 -0.73445 -0.72710 -0.70245 -0.68159 -0.66933 -0.66216 -0.60861 -0.60267 -0.57453 -0.56704 -0.55990 -0.53623 -0.51951 -0.49372 -0.47382 -0.46655 -0.46018 -0.44488 -0.43184 -0.41693 -0.40705 -0.40155 -0.39479 -0.39429 -0.38704 -0.37301 -0.36779 -0.35942 -0.35775 -0.34991 -0.33916 -0.33209 -0.33056 -0.32548 -0.31681 -0.31023 -0.30012 -0.29172 -0.28668 -0.26927 -0.25406 -0.24343 -0.23206 -0.21665 -0.21076 -0.18369 -0.09113 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85886 0.98415 0.94882 1.07353 1.06341 1.15323 0.34718 0.35219 0.34693 1.17440 0.81399 0.75439 0.54248 0.78983 0.85132 0.92272 0.11933 0.03772 0.08946 1.17430 0.81393 0.74250 0.60622 0.82460 0.90660 0.86616 0.12519 0.13956 0.11647 1.17430 0.81422 0.72776 0.62192 0.88538 0.87858 0.89732 0.13512 0.12473 0.17593 1.17435 0.81378 0.75244 0.41518 0.89017 0.92719 0.78128 -0.17916 -0.13610 0.20479 1.17437 0.81369 0.74459 0.53233 0.91037 0.89729 0.78018 -0.11647 -0.00414 0.23053 1.17431 0.81411 0.72047 0.71153 0.85806 0.90658 0.88670 0.13985 0.24234 0.19481 1.17442 0.81377 0.74803 0.44895 0.90648 0.88803 0.76486 -0.05712 -0.34302 0.18215 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0.53580 0.93167 0.92437 0.75414 0.09293 0.01964 0.24443 0.51552 0.23019 0.51465 0.24005 0.51458 0.25618 0.51030 0.25816 0.51705 0.24146 0.51264 0.25345 0.51464 0.23156 0.51704 0.24735 0.51563 0.23989 0.51586 0.24391 0.51547 0.24630 0.51624 0.23836 0.51581 0.24265 0.51621 0.25511 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 O C C C C 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 -0.261051 -0.095640 -0.315530 -0.435252 0.356068 0.037258 -0.648770 0.473450 0.018495 -0.017424 -0.461484 0.477462 -0.828642 0.512467 -0.489899 0.481808 -0.488992 -0.483998 -0.489340 -0.460307 -0.244400 0.254288 0.245296 0.229239 0.231541 0.241485 0.233911 0.253798 0.235610 0.244475 0.240229 0.238229 0.245394 0.241544 0.228682 0.00000 9.07373685e-01 -5.88888385e-01 4.07406509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3063 -1.4968 1.0355 2.9380 -123.1518 -103.3854 -126.0839 6.8868 -7.7385 0.7811 -5.6114 14.1550 -8.5435 6.8868 -7.7385 0.7811 146.9298 17.8191 4.2133 7.1001 -22.1915 25.7742 -12.2528 -2.8406 1.4307 -3.9512 -5138.8567 -2121.9687 -246.4439 38.5424 -186.2238 -78.1902 -7.3497 4.6058 -9.6867 -1105.5564 -923.1263 -479.4730 18.8309 -9.0670 -3.3329 0 -844.5978111 3.933E-9 7.461E-5 -4.1719609,10.5238646,-6.3519037,5.1201811,-5.7534069,0.5807421 C01 [X(C20H14O1)] 0.9073737 -0.5888884 0.4074065 @ 0.000114162 -0.000198997 -0.000144303 -0.000251164 0.000444835 0.000074939 0.000135821 -0.000108668 0.000158700 -0.000007425 -0.000204867 -0.000027920 -0.000042664 0.000112393 0.000009241 0.000010988 0.000088665 -0.000046461 -0.000019790 -0.000027353 0.000031796 -0.000018118 -0.000087898 -0.000042016 0.000056949 -0.000051520 0.000010155 -0.000028130 0.000042627 0.000005838 0.000019382 -0.000004054 -0.000034744 -0.000096452 -0.000008838 0.000008701 -0.000103415 0.000049338 0.000026746 0.000109622 -0.000019292 0.000000610 -0.000030873 -0.000012193 -0.000014000 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AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000153567 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30206.inp" -scrdir="/scratch/" chk=000153567-Freq.chk nprocshared=8 mem=21GB #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 000153567 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 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000411 0.000078 0.021907 0.005938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.717230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.1192101460 238 560 238 71 71 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 35 35 35 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521545 0.000000 1.528328 1.482766 0.000000 2.770806 1.512336 2.522593 0.000000 2.725101 2.485187 1.492330 3.529362 0.000000 3.740795 2.900656 2.460037 3.501366 1.443617 0.000000 3.703530 2.402551 2.755095 1.578549 3.235424 2.716954 0.000000 4.058260 2.785011 2.888328 2.701859 2.592150 1.488744 1.555601 0.000000 5.000248 4.253065 3.791883 4.885815 2.469317 1.450701 3.995129 2.527990 0.000000 6.164558 5.180076 4.973987 5.524981 3.803697 2.517762 4.450057 2.911505 1.439341 0.000000 3.440932 3.663817 2.566365 4.870682 1.408767 2.492139 4.636680 3.877435 2.849121 4.286917 0.000000 5.418779 5.040598 4.328484 5.944029 2.839441 2.514080 5.218707 3.862171 1.448629 2.482467 2.449741 0.000000 5.378264 4.018247 4.271552 3.718485 3.816087 2.466228 2.492485 1.390679 2.834607 2.474133 4.956456 4.283164 0.000000 6.325534 5.084968 5.174004 5.046609 4.337997 2.898729 3.865177 2.503256 2.485207 1.437490 5.174502 3.798746 1.441546 0.000000 4.767570 4.795020 3.843220 5.924733 2.445910 2.886077 5.462251 4.373889 2.481456 3.781809 1.406443 1.418590 5.147169 4.965623 0.000000 7.430772 6.537230 6.270942 6.955693 4.976291 3.840578 5.888926 4.354444 2.509040 1.443296 5.154160 2.875287 3.795442 2.488260 4.293450 0.000000 6.832562 6.429240 5.775253 7.289489 4.287113 3.831137 6.479813 5.028253 2.501000 2.847511 3.777168 1.447920 5.142577 4.284836 2.491457 2.456492 0.000000 7.692548 7.052229 6.580853 7.712992 5.143252 4.333378 6.755694 5.223907 2.882801 2.487532 4.917828 2.468963 4.961398 3.801671 3.758167 1.445862 1.381286 0.000000 7.672476 6.364743 6.562659 6.170208 5.758535 4.320196 4.981224 3.795010 3.782672 2.471220 6.556670 4.953404 2.502650 1.421566 6.228236 2.850329 5.127295 4.296021 0.000000 8.591333 7.556568 7.443352 7.784515 6.244539 4.989342 6.649465 5.184177 3.796240 2.471778 6.539739 4.296391 4.286710 2.845699 5.714345 1.421424 3.761692 2.506267 2.447712 0.000000 8.694863 7.482497 7.566239 7.448789 6.568742 5.180159 6.271334 4.962061 4.288001 2.848843 7.134157 5.149885 3.788668 2.459206 6.537145 2.462155 4.918492 3.795075 1.410397 1.411038 0.000000 2.150175 1.098557 2.187479 2.199926 2.610532 2.792624 2.893283 2.795375 3.923145 4.755595 3.663512 4.697892 3.826776 4.710742 4.587078 6.035175 5.992904 6.548458 5.942461 7.021675 6.981566 0.000000 2.153163 2.212542 1.099804 2.707376 2.211466 3.040917 2.769229 3.256117 4.378069 5.508574 3.177766 4.938519 4.624529 5.621128 4.443182 6.822233 6.371295 7.162457 6.981126 7.963718 8.031121 3.133020 0.000000 3.473761 2.180250 3.471930 1.103978 4.348695 4.144203 2.234898 3.188594 5.408513 5.857679 5.671824 6.539171 3.895624 5.211783 6.637700 7.253610 7.810409 8.113443 6.177086 7.948802 7.484242 2.442875 3.790077 0.000000 2.966836 2.195657 2.897560 1.104802 4.152424 4.327812 2.211174 3.581194 5.757993 6.460587 5.428288 6.750339 4.616946 5.984300 6.597754 7.899803 8.135471 8.623534 7.094895 8.745557 8.396260 3.104051 2.713058 1.790894 0.000000 4.709490 3.352328 3.854672 2.202814 4.287398 3.565106 1.105300 2.162105 4.664756 4.815313 5.679885 5.998380 2.493894 3.923108 6.404797 6.208640 7.152406 7.243680 4.783574 6.756192 6.155700 3.736822 3.796866 2.445568 2.680586 0.000000 3.797967 2.840211 2.673537 2.178214 3.234350 2.966777 1.107815 2.162414 4.251152 4.849657 4.545279 5.336891 3.170916 4.426392 5.439676 6.253608 6.628965 7.008507 5.575858 7.090036 6.804389 3.569814 2.268279 3.074720 2.353800 1.768387 0.000000 3.298916 3.964244 2.791300 5.266088 2.160223 3.471188 5.271825 4.750026 3.943346 5.380738 1.094800 3.445348 5.926403 6.240380 2.178050 6.222123 4.665561 5.890899 7.632600 7.616923 8.227036 4.088118 3.295444 6.105261 5.667321 6.359309 5.088321 0.000000 5.931452 4.478177 4.932285 3.816093 4.725197 3.467282 2.627531 2.146187 3.931364 3.451712 5.951214 5.379731 1.097587 2.172784 6.225592 4.656412 6.203108 5.921309 2.701108 4.895614 4.105418 4.361607 5.176273 3.794090 4.624656 2.152212 3.373043 6.873972 0.000000 5.517134 5.737191 4.738762 6.939587 3.439762 3.981992 6.536611 5.469649 3.472172 4.656268 2.177110 2.176169 6.213151 5.931702 1.095927 4.917631 2.710269 4.087399 7.126356 6.320377 7.288282 5.519439 5.300217 7.658855 7.571437 7.492219 6.468288 2.518548 7.298567 0.000000 7.350726 7.140213 6.382330 8.118477 4.900463 4.698904 7.393245 5.995571 3.481743 3.943569 4.100694 2.188359 6.207092 5.380958 2.699205 3.455720 1.096278 2.155363 6.200406 4.657805 5.901645 6.718165 6.970091 8.680729 8.922920 8.128762 7.477745 4.804548 7.277671 2.454091 0.000000 8.752004 8.133101 7.662257 8.796007 6.212668 5.429512 7.825242 6.289211 3.978887 3.474702 5.893903 3.466625 5.933015 4.677577 4.647081 2.193658 2.157698 1.096179 4.926759 2.733135 4.138593 7.597139 8.240998 9.168073 9.714618 8.271759 8.077340 6.816190 6.838546 4.790453 2.496881 0.000000 8.039173 6.633820 6.989681 6.201320 6.382245 4.950527 5.035650 4.121456 4.660985 3.461896 7.324587 5.926857 2.732344 2.178772 7.138549 3.946560 6.197537 5.392246 1.096234 3.441078 2.178377 6.264339 7.343203 6.078654 7.074311 4.603866 5.687028 8.373688 2.469107 8.084223 7.277949 6.006745 0.000000 9.547811 8.571050 8.412292 8.857470 7.148449 5.964565 7.734294 6.256245 4.681204 3.463076 7.298408 4.934052 5.382917 3.941936 6.330255 2.176991 4.106424 2.731948 3.440618 1.096240 2.178383 8.004314 8.945244 9.020882 9.822366 7.850127 8.149717 8.349035 5.974915 6.791375 4.820356 2.499805 4.345982 0.000000 9.714474 8.456464 8.606104 8.330505 7.648169 6.247685 7.152481 5.928697 5.383274 3.944142 8.229094 6.218402 4.673250 3.449400 7.614805 3.451398 5.890258 4.677720 2.173945 2.174307 1.095300 7.943497 9.052776 8.286815 9.266736 6.918672 7.706013 9.321715 4.803541 8.338210 6.823572 4.836469 2.506373 2.505794 0.000000 C20H14O 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,15,7,11,4,13,16,12,14,8,5,2,10,6,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s5;s4;s6s7;s6;s9;s5;s9;s8;s10s13;s11s12;s10;s12;s16s17;s14;s16;s19s20;s2;s3;s4;s4;s7;s7;s11;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5881018 0.2664193 0.1887207 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= 11935 NPrTT= 61908 LenC2= 10817 LenP2D= 35970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -844.378398549256 -844.457795990086 -0.079397440829 -844.552759661777 -0.094963671691 -844.559388264829 -0.006628603052 -844.596323449654 -0.036935184825 -844.597239475383 -0.000916025729 -844.597459537346 -0.000220061963 -844.597489348479 -0.000029811132 -844.597492650409 -0.000003301930 -844.597779123887 -0.000286473479 -844.597779487603 -0.000000363716 -844.597779489520 -0.000000001917 -844.597779712519 -0.000000222999 -844.597779727430 -0.000000014911 -844.597779727934 -0.000000000504 -844.597779728284 -0.000000000350 -844.597779728271 0.000000000013 -844.597779728326 -0.000000000055 -844.597779728 18 8.403095014253e+02 -5.026990333099e+03 1.809963841799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477577. IVT= 192276 IEndB= 192276 NGot= 2818572288 MDV= 2413920552 LenX= 2413920552 LenY= 2413863467 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295719. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.31D+03 2.80D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.22D+02 2.34D+00. 105 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.04D+00 9.28D-02. 105 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.06D-03 2.51D-03. 82 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.06D-07 4.37D-05. 15 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.50D-11 7.75D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 7.63D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.685 25.094 263.668 -11.310 -2.471 100.292 761.375 143.214 634.241 -40.885 -13.923 172.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2644.900S Fri Sep 1 09:58:28 2017 -18.77179 -9.94796 -9.94776 -9.93029 -9.92997 -9.92474 -9.92266 -9.92263 -9.92218 -9.92122 -9.92085 -9.91673 -9.91255 -9.91218 -9.91183 -9.91172 -9.91128 -9.91125 -9.91118 -9.91061 -9.91026 -0.95196 -0.81791 -0.78110 -0.76736 -0.73444 -0.72709 -0.70245 -0.68159 -0.66933 -0.66216 -0.60861 -0.60267 -0.57453 -0.56703 -0.55990 -0.53623 -0.51951 -0.49372 -0.47381 -0.46655 -0.46017 -0.44488 -0.43184 -0.41693 -0.40705 -0.40155 -0.39479 -0.39429 -0.38704 -0.37302 -0.36779 -0.35942 -0.35775 -0.34991 -0.33916 -0.33209 -0.33056 -0.32549 -0.31681 -0.31023 -0.30012 -0.29172 -0.28668 -0.26927 -0.25406 -0.24343 -0.23206 -0.21665 -0.21076 -0.18370 -0.09113 -0.06096 -0.04465 -0.02765 0.00262 0.02634 0.03506 0.04846 0.07661 0.09227 0.09816 0.10196 0.10516 0.10679 0.10903 0.11823 0.12165 0.12601 0.12871 0.13842 0.14771 0.15319 0.16286 0.16928 0.18557 0.18695 0.19252 0.20396 0.20558 0.21343 0.21854 0.22170 0.23393 0.23794 0.24467 0.24768 0.25125 0.25687 0.25830 0.26609 0.27214 0.27672 0.28274 0.29002 0.30275 0.30795 0.30996 0.31263 0.31899 0.32585 0.32876 0.33379 0.33679 0.34333 0.34585 0.35297 0.35732 0.36067 0.36800 0.37044 0.37402 0.37967 0.38216 0.38500 0.38958 0.39766 0.40051 0.40391 0.40773 0.41710 0.42052 0.43274 0.43728 0.44160 0.45597 0.46054 0.46921 0.47755 0.49310 0.49579 0.50488 0.51736 0.52534 0.53522 0.54797 0.55215 0.56484 0.56761 0.57895 0.59535 0.60097 0.62011 0.63131 0.63381 0.64860 0.66018 0.66718 0.67776 0.69130 0.70949 0.72031 0.73399 0.74357 0.78431 0.80176 0.83209 0.83880 0.86011 0.87394 0.89291 0.90598 0.91414 0.93286 0.94364 0.96120 0.97563 0.98437 0.98894 0.99393 1.00437 1.00892 1.02899 1.03913 1.07499 1.09365 1.11742 1.12005 1.13620 1.14820 1.17310 1.18273 1.19293 1.21594 1.21812 1.23359 1.24946 1.27815 1.28441 1.29519 1.34174 1.38306 1.42204 1.43264 1.46373 1.48956 1.67127 22.25169 22.47145 22.49314 22.51723 22.54225 22.59270 22.60719 22.61535 22.62527 22.63594 22.66075 22.67848 22.69442 22.70808 22.73674 22.76310 22.77678 22.78222 22.80062 22.82122 41.52454 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 O C C C C 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 -0.261038 -0.095601 -0.315596 -0.435232 0.356075 0.037029 -0.648826 0.473691 0.018183 -0.017586 -0.461454 0.477669 -0.828627 0.512554 -0.489893 0.481874 -0.488993 -0.483976 -0.489348 -0.460280 -0.244405 0.254292 0.245338 0.229238 0.231539 0.241491 0.233935 0.253800 0.235597 0.244478 0.240230 0.238226 0.245397 0.241538 0.228680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.261038 0.158691 -0.070258 0.025544 0.356075 0.037029 -0.173400 0.473691 0.018183 -0.017586 -0.207654 0.477669 -0.593030 0.512554 -0.245415 0.481874 -0.248762 -0.245750 -0.243951 -0.218742 -0.015724 0.00000 -8.77873148e-01 -6.31343668e-01 -4.08386123e-01 3.28685389e+02 2.50939865e+01 2.63668243e+02 -1.13096720e+01 -2.47086641e+00 1.00291538e+02 -9.9782 -2.9935 0.0004 0.0005 0.0008 5.7114 62.6419 80.5513 127.5984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6211 80.5393 127.5869 164.8666 185.4567 231.1633 248.4837 268.2920 304.0778 324.2347 348.6863 366.7268 373.2149 414.6078 438.1069 451.0157 476.9094 488.6646 505.5178 516.7828 538.5057 555.3134 582.1315 608.6499 619.3840 666.7326 700.7453 705.8928 725.6695 744.3872 758.6064 772.7793 784.2466 818.9583 840.4909 843.7555 853.1620 868.6458 890.0409 902.9526 913.0061 933.8395 947.1103 964.8316 978.2319 981.9269 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