Gaussian 09 GINC-KIMIK2029 CBGUSER 000190185 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,18,15,16,13,12,14,9,17,7,11,8,10,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s3;s5;s5;;s9s10;s6;s7s12;s8s10;s7;s8s15;s10;s11;s17;s18s19;s17;s4;s6;s9;s12;s14;s13;s15;s16;s18;s1;s19;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1801.inp" -scrdir="/scratch/" chk=000190185.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 000190185 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 4 31 6 33 4 5 7 6 22 8 9 12 23 13 15 14 16 11 24 11 14 17 18 13 25 27 26 16 28 29 19 21 20 30 20 32 34 35 36 37 1.4348 0.9809 1.4344 0.9812 1.5107 1.4505 1.376 1.5555 1.1224 1.4328 1.4026 1.5019 1.1206 1.4678 1.4428 1.4029 1.4446 1.4027 1.0943 1.4338 1.402 1.4559 1.4447 1.3386 1.0894 1.0918 1.0901 1.3601 1.0892 1.0901 1.3682 1.495 1.3615 1.089 1.4352 1.0885 1.0895 1.0996 1.0996 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 4 4 5 1 1 1 3 3 6 3 3 8 2 2 2 4 4 12 3 3 13 5 5 14 5 5 11 11 11 14 9 9 10 6 6 13 7 7 12 8 8 10 7 7 16 8 8 15 10 10 19 11 11 20 17 17 20 18 18 19 17 17 17 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 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 21 21 21 31 33 5 7 7 3 6 22 6 22 22 8 9 9 4 12 23 12 23 23 13 15 15 14 16 16 11 24 24 14 17 17 10 18 18 13 25 25 12 27 27 10 26 26 16 28 28 15 29 29 19 21 21 20 30 30 20 32 32 19 34 34 35 36 37 36 37 37 110.7676 110.7114 118.7597 120.9127 120.3275 110.648 107.626 102.5415 115.9242 111.274 107.9158 118.6778 122.6665 118.6526 108.3741 109.4802 102.4354 115.2433 108.6161 111.8719 121.083 120.4274 118.4891 119.9393 119.0757 120.9813 121.4027 119.5472 119.0367 118.6617 118.5608 122.7765 119.9113 120.825 119.2636 122.3028 115.0006 122.6728 121.8699 116.5849 121.5446 121.4046 118.7949 119.8 120.5579 118.2784 121.1619 120.8537 118.0223 121.1226 119.9638 119.5125 120.5237 120.4543 118.0679 121.4777 121.0893 121.1445 117.7663 120.6664 121.3064 118.0273 111.3472 111.3399 112.5238 107.7794 106.7811 106.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 33 33 33 5 5 5 7 7 7 4 4 7 7 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 9 9 3 3 8 8 2 2 4 4 23 23 3 3 15 15 3 3 13 13 5 5 16 16 5 5 14 14 5 5 24 24 14 14 17 17 11 11 17 17 11 11 14 14 9 9 10 10 6 6 25 25 7 7 28 28 10 10 21 21 10 10 10 19 19 19 11 11 30 30 17 17 32 32 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 3 6 22 4 12 23 1 6 22 1 6 22 8 9 8 9 13 15 13 15 2 12 23 2 12 23 2 12 23 14 16 14 16 11 24 11 24 13 25 13 25 13 25 12 27 12 27 16 28 16 28 10 26 10 26 15 29 15 29 10 18 10 18 9 18 9 18 8 26 8 26 19 21 19 21 20 30 20 30 7 27 7 27 8 29 8 29 20 32 20 32 35 36 37 35 36 37 19 34 19 34 18 34 18 34 -44.3306 83.254 -163.084 74.2615 -52.1907 -171.0491 -67.9996 169.1143 45.3129 111.8775 -11.0086 -134.81 -176.7516 3.9092 3.3705 -175.9687 -2.1741 177.5826 177.7011 -2.5422 130.9759 -105.9925 20.4078 -104.5638 18.4679 144.8682 20.9666 143.9983 -89.6014 178.7943 -1.8937 -1.8395 177.4725 -179.0058 2.3388 1.6549 -177.0006 108.2109 -70.0579 -14.2308 167.5004 -138.9511 42.7801 7.8436 -171.8962 -171.9177 8.3426 0.1894 -179.3286 179.9523 0.4343 0.7086 -179.5391 -178.5901 1.1622 -0.398 -179.9912 178.9066 -0.6865 -0.3309 179.7315 178.3312 -1.6063 -0.8283 179.1102 179.5394 -0.5221 0.6285 -179.1213 -179.7556 0.4945 0.3283 -179.6395 -179.288 0.7443 -179.6822 0.3433 0.3798 -179.5946 1.1585 -179.1145 179.2946 -0.9785 1.2967 -179.1229 -179.1994 0.3811 0.0202 179.9988 179.9875 -0.0338 -60.4731 59.8365 179.6816 119.5594 -120.131 -0.2859 -0.0286 179.9612 179.945 -0.0653 -0.1757 179.8343 179.845 -0.1451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11074 LenP2D= 36056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.89D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00410 0.00832 0.01153 0.01216 0.01295 0.01463 0.01553 0.01605 0.01641 0.01659 0.01673 0.01755 0.01786 0.01839 0.01875 0.01910 0.01955 0.02007 0.02047 0.02057 0.02059 0.02080 0.02154 0.02183 0.02208 0.02230 0.02318 0.03992 0.05068 0.05353 0.06212 0.07166 0.07231 0.07816 0.08309 0.13982 0.15177 0.15720 0.15994 0.15996 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16041 0.16172 0.17163 0.17722 0.19879 0.21224 0.22140 0.22459 0.23020 0.23568 0.23880 0.24169 0.24511 0.24760 0.24943 0.24975 0.25021 0.26132 0.30449 0.31112 0.31338 0.31654 0.32895 0.33730 0.33753 0.33930 0.34108 0.34333 0.34626 0.34799 0.34822 0.34873 0.34887 0.34919 0.34965 0.35222 0.35328 0.35895 0.36681 0.36928 0.37147 0.38465 0.39319 0.39770 0.40526 0.41308 0.41624 0.44449 0.45194 0.45794 0.46211 0.49490 0.51076 0.51189 0.51625 0.52102 0.55821 RFO step: Lambda=-1.80122382D-08. 1 2 0.00039289 0.00000030 0.00000033 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.81767 1.87452 2.81871 1.87577 2.87357 2.73617 2.66260 2.93263 2.08393 2.76040 2.67938 2.85496 2.08369 2.78429 2.72721 2.67628 2.72299 2.67701 2.06856 2.76140 2.67752 2.74667 2.72251 2.58193 2.06948 2.07406 2.07056 2.61965 2.07197 2.07184 2.63783 2.86717 2.62496 2.07118 2.71654 2.07207 2.07016 2.09211 2.09178 2.08392 1.89061 1.88708 2.10797 2.07707 2.09695 1.92504 1.91816 1.80528 2.00973 1.94696 1.84636 2.07890 2.14302 2.06114 1.93221 1.90999 1.80283 1.99411 1.86027 1.95471 2.10507 2.09531 2.08280 2.09130 2.07494 2.11686 2.13041 2.08875 2.06374 2.06157 2.08413 2.13745 2.09079 2.11264 2.07976 2.09857 2.06027 2.12123 2.13649 2.04604 2.10033 2.13082 2.06255 2.08980 2.11053 2.07067 2.10193 2.10930 2.07108 2.10278 2.07405 2.10461 2.10453 2.10035 2.07413 2.10871 2.12631 2.08188 2.07499 2.10175 2.10070 2.08073 1.94856 1.94850 1.93461 1.86840 1.87973 1.88061 -0.78254 1.45165 -2.86661 1.39724 -0.81588 -2.90048 -1.31656 2.78371 0.67934 1.77233 -0.41058 -2.51495 3.11728 -0.00703 0.02899 -3.09532 0.03838 -3.09953 3.12762 -0.01030 2.51988 -1.59757 0.57105 -1.57682 0.58892 2.75753 0.58172 2.74746 -1.36711 3.13142 -0.02383 -0.02665 3.10129 -3.13481 0.03273 0.02390 -3.09174 1.75272 -1.30540 -0.42486 2.80021 -2.54212 0.68295 0.15909 -3.00984 -2.98615 0.12810 -0.01430 3.13818 3.13092 0.00022 0.01018 -3.13674 -3.11742 0.01884 -0.00013 -3.13345 3.12760 -0.00572 -0.00447 3.13876 3.11153 -0.02842 -0.01257 3.12741 3.13689 -0.00631 0.00950 -3.12668 -3.14022 0.00679 0.00264 -3.14034 -3.13073 0.00947 -3.13737 0.00335 0.00585 -3.13662 0.05278 -3.06064 3.10792 -0.00551 0.01940 -3.13062 -3.13328 -0.00011 0.00160 3.14154 -3.13861 0.00134 -1.05146 1.03929 3.13605 2.08872 -2.10372 -0.00696 -0.00170 3.14009 3.14079 -0.00060 -0.00214 3.13925 3.14109 -0.00070 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00004 0.00000 0.00002 0.00006 0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00003 0.00006 0.00003 0.00003 0.00000 0.00002 0.00005 -0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00006 -0.00001 -0.00008 0.00001 -0.00006 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00007 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00007 -0.00009 0.00000 -0.00012 0.00002 -0.00016 0.00006 0.00016 0.00002 0.00000 0.00004 -0.00005 0.00012 -0.00006 -0.00017 -0.00002 -0.00003 0.00015 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00002 0.00005 0.00003 -0.00008 0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00007 0.00001 0.00006 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00007 -0.00008 -0.00003 -0.00005 0.00008 0.00001 -0.00010 0.00009 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00224 -0.00225 -0.00229 -0.00105 -0.00107 -0.00112 -0.00007 -0.00004 -0.00024 -0.00029 -0.00026 -0.00046 -0.00033 -0.00028 -0.00010 -0.00006 0.00041 0.00032 0.00019 0.00011 0.00005 0.00006 0.00021 -0.00005 -0.00004 0.00011 0.00022 0.00022 0.00038 0.00000 0.00006 -0.00004 0.00002 -0.00004 0.00000 0.00001 0.00004 0.00032 0.00046 0.00022 0.00037 0.00016 0.00030 -0.00025 -0.00036 -0.00016 -0.00027 -0.00006 0.00001 -0.00015 -0.00008 0.00001 0.00001 -0.00004 -0.00005 -0.00002 0.00004 0.00004 0.00009 0.00005 -0.00004 0.00002 -0.00008 -0.00007 0.00002 0.00001 0.00010 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00010 0.00004 -0.00002 0.00000 0.00004 -0.00010 -0.00005 -0.00007 0.00004 -0.00022 -0.00011 0.00002 -0.00004 -0.00005 -0.00011 -0.00002 -0.00001 0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00008 -0.00009 -0.00008 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 2.81762 1.87451 2.81877 1.87576 2.87359 2.73616 2.66265 2.93265 2.08390 2.76046 2.67937 2.85488 2.08371 2.78423 2.72717 2.67625 2.72296 2.67700 2.06855 2.76143 2.67751 2.74660 2.72246 2.58193 2.06948 2.07406 2.07056 2.61966 2.07197 2.07184 2.63788 2.86718 2.62499 2.07118 2.71648 2.07206 2.07016 2.09211 2.09178 2.08391 1.89062 1.88704 2.10804 2.07698 2.09695 1.92492 1.91818 1.80512 2.00979 1.94712 1.84638 2.07890 2.14307 2.06109 1.93232 1.90994 1.80265 1.99409 1.86024 1.95486 2.10508 2.09528 2.08281 2.09130 2.07493 2.11688 2.13047 2.08876 2.06367 2.06155 2.08414 2.13747 2.09076 2.11269 2.07974 2.09860 2.06025 2.12121 2.13654 2.04607 2.10025 2.13086 2.06254 2.08978 2.11056 2.07071 2.10187 2.10931 2.07114 2.10271 2.07407 2.10464 2.10447 2.10036 2.07420 2.10863 2.12628 2.08183 2.07507 2.10176 2.10060 2.08082 1.94855 1.94851 1.93461 1.86839 1.87973 1.88061 -0.78478 1.44941 -2.86890 1.39620 -0.81695 -2.90160 -1.31663 2.78367 0.67910 1.77204 -0.41084 -2.51540 3.11696 -0.00731 0.02888 -3.09538 0.03879 -3.09921 3.12781 -0.01019 2.51993 -1.59751 0.57126 -1.57687 0.58888 2.75765 0.58194 2.74768 -1.36673 3.13142 -0.02377 -0.02669 3.10131 -3.13484 0.03273 0.02391 -3.09170 1.75304 -1.30493 -0.42464 2.80058 -2.54196 0.68325 0.15884 -3.01020 -2.98632 0.12783 -0.01436 3.13818 3.13077 0.00013 0.01020 -3.13673 -3.11746 0.01879 -0.00015 -3.13341 3.12764 -0.00563 -0.00442 3.13871 3.11155 -0.02850 -0.01265 3.12743 3.13690 -0.00621 0.00954 -3.12663 -3.14026 0.00675 0.00259 -3.14045 -3.13069 0.00945 -3.13737 0.00339 0.00576 -3.13667 0.05271 -3.06061 3.10770 -0.00562 0.01941 -3.13066 -3.13333 -0.00021 0.00158 3.14154 -3.13857 0.00139 -1.05148 1.03926 3.13603 2.08864 -2.10380 -0.00704 -0.00166 3.14012 3.14078 -0.00062 -0.00212 3.13928 3.14110 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003978 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.356336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 4 31 6 33 4 5 7 6 22 8 9 12 23 13 15 14 16 11 24 11 14 17 18 13 25 27 26 16 28 29 19 21 20 30 20 32 34 35 36 37 1.491 0.992 1.4916 0.9926 1.5206 1.4479 1.409 1.5519 1.1028 1.4607 1.4179 1.5108 1.1026 1.4734 1.4432 1.4162 1.4409 1.4166 1.0946 1.4613 1.4169 1.4535 1.4407 1.3663 1.0951 1.0975 1.0957 1.3863 1.0964 1.0964 1.3959 1.5172 1.3891 1.096 1.4375 1.0965 1.0955 1.1071 1.1069 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 4 4 5 1 1 1 3 3 6 3 3 8 2 2 2 4 4 12 3 3 13 5 5 14 5 5 11 11 11 14 9 9 10 6 6 13 7 7 12 8 8 10 7 7 16 8 8 15 10 10 19 11 11 20 17 17 20 18 18 19 17 17 17 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 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 21 21 21 31 33 5 7 7 3 6 22 6 22 22 8 9 9 4 12 23 12 23 23 13 15 15 14 16 16 11 24 24 14 17 17 10 18 18 13 25 25 12 27 27 10 26 26 16 28 28 15 29 29 19 21 21 20 30 30 20 32 32 19 34 34 35 36 37 36 37 37 108.324 108.1218 120.7776 119.0071 120.1461 110.2967 109.9026 103.4348 115.149 111.5525 105.7888 119.1121 122.7862 118.0946 110.7072 109.4346 103.2944 114.2541 106.5855 111.9968 120.6118 120.0522 119.3357 119.8227 118.8854 121.2871 122.0636 119.6766 118.2436 118.1192 119.4121 122.4671 119.7932 121.0452 119.1615 120.239 118.0447 121.5376 122.4118 117.2294 120.3402 122.0871 118.1753 119.7369 120.9246 118.6405 120.4319 120.854 118.6641 120.4802 118.8342 120.5852 120.5805 120.3409 118.8389 120.8202 121.8287 119.2831 118.8881 120.4215 120.3613 119.2173 111.6442 111.641 110.845 107.0516 107.7004 107.7511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 33 33 33 5 5 5 7 7 7 4 4 7 7 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 9 9 3 3 8 8 2 2 4 4 23 23 3 3 15 15 3 3 13 13 5 5 16 16 5 5 14 14 5 5 24 24 14 14 17 17 11 11 17 17 11 11 14 14 9 9 10 10 6 6 25 25 7 7 28 28 10 10 21 21 10 10 10 19 19 19 11 11 30 30 17 17 32 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 4 4 4 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 3 6 22 4 12 23 1 6 22 1 6 22 8 9 8 9 13 15 13 15 2 12 23 2 12 23 2 12 23 14 16 14 16 11 24 11 24 13 25 13 25 13 25 12 27 12 27 16 28 16 28 10 26 10 26 15 29 15 29 10 18 10 18 9 18 9 18 8 26 8 26 19 21 19 21 20 30 20 30 7 27 7 27 8 29 8 29 20 32 20 32 35 36 37 35 36 37 19 34 19 34 18 34 18 -44.836 83.1735 -164.2448 80.0562 -46.7466 -166.1853 -75.4333 159.4948 38.9235 101.5473 -23.5245 -144.0958 178.6071 -0.4026 1.6608 -177.3489 2.1991 -177.59 179.1993 -0.5899 144.3784 -91.5339 32.7187 -90.3451 33.7426 157.9951 33.33 157.4177 -78.3298 179.4169 -1.3655 -1.5268 177.6908 -179.6111 1.8755 1.3696 -177.1437 100.4232 -74.7936 -24.3429 160.4402 -145.6528 39.1303 9.1154 -172.451 -171.094 7.3396 -0.8194 179.8042 179.3888 0.0123 0.5833 -179.7222 -178.615 1.0794 -0.0074 -179.5334 179.1983 -0.3277 -0.2562 179.8377 178.2776 -1.6285 -0.7204 179.1875 179.7305 -0.3616 0.5444 -179.1454 -179.9211 0.3891 0.151 -179.9285 -179.3777 0.5428 -179.7578 0.1917 0.3355 -179.715 3.0242 -175.3619 178.0707 -0.3154 1.1113 -179.3713 -179.5235 -0.006 0.0914 179.9972 -179.8291 0.0767 -60.2444 59.5468 179.6823 119.6746 -120.5341 -0.3986 -0.0973 179.9141 179.9542 -0.0344 -0.1227 179.8661 179.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,15,16,13,12,14,9,17,7,11,8,10,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s3;s5;s5;;s9s10;s6;s7s12;s8s10;s7;s8s15;s10;s11;s17;s18s19;s17;s4;s6;s9;s12;s14;s13;s15;s16;s18;s1;s19;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.482618 0.000000 2.422701 3.427604 0.000000 1.434794 2.425718 1.510693 0.000000 3.083651 4.595479 1.450452 2.548436 0.000000 2.414541 1.434450 2.599354 1.555548 3.925802 0.000000 3.434423 3.769596 1.376012 2.512254 2.452098 2.916315 0.000000 4.416615 5.714101 2.480177 3.855600 1.432790 5.068412 2.834589 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4.261285 2.453169 2.844732 9.478744 8.966980 3.766179 7.390443 6.230203 1.395881 2.453208 0.000000 6.681391 8.383569 6.244253 6.642235 4.934719 8.121835 7.410339 5.134598 3.751527 2.855460 2.454973 9.047530 8.733861 4.271327 7.527510 6.547002 2.476187 1.389067 1.437534 0.000000 8.150404 9.530413 6.712291 7.828970 5.306152 9.200086 7.270800 4.403926 5.070208 2.580460 3.913234 9.576268 8.743395 2.988155 6.634526 5.276156 1.517239 4.394167 2.530897 3.866467 0.000000 2.050215 2.501994 2.181842 1.102770 2.779425 2.134417 3.380035 4.200807 2.736951 5.161558 4.079842 3.440356 3.859482 5.168972 4.604948 4.919513 6.501340 4.742701 6.869554 6.116357 7.719553 0.000000 2.495238 2.048679 3.467446 2.145005 4.709032 1.102643 3.887873 5.966905 5.074165 7.447885 6.476240 2.178573 3.354568 7.191545 5.330096 6.190016 8.850266 7.180089 9.307610 8.566083 9.972733 2.546303 0.000000 2.801516 4.556565 2.756990 2.631363 2.178398 4.103123 4.155292 3.467504 1.094632 3.473023 2.161629 5.161568 5.161151 3.927123 4.933827 4.670252 4.676102 2.691360 4.881802 4.074567 6.031088 2.117941 4.493649 0.000000 4.158806 2.925718 4.024415 3.550462 5.470931 2.244438 3.490786 6.285000 6.376139 8.362648 7.763699 1.095123 2.152053 7.683703 4.663640 5.912230 9.815603 8.784078 10.568955 10.112656 10.657846 4.347477 2.528530 6.175007 0.000000 6.525250 7.658200 4.667031 6.030181 3.473145 7.232538 4.901227 2.161395 3.928544 2.179038 3.469267 7.332673 6.346413 1.095693 4.076176 2.695097 2.754375 4.675435 4.137840 4.932591 2.619902 6.195586 8.116837 5.022594 8.376982 0.000000 4.682418 4.259214 3.467238 3.987587 4.675523 3.500868 2.203472 4.923711 5.952286 7.325251 7.153379 2.141576 1.097546 6.317185 2.701148 4.083849 8.725612 8.429955 9.730851 9.607361 9.269691 4.955833 4.275457 6.183755 2.493561 6.757671 0.000000 5.463656 5.561280 3.451449 4.715132 3.955099 4.943081 2.191309 3.456660 5.371476 5.914397 6.210743 4.066650 2.709782 4.646815 1.096441 2.159548 7.162532 7.630560 8.362272 8.574293 7.396014 5.530499 5.907027 6.012121 4.765534 4.782697 2.432805 0.000000 6.134711 6.800115 3.957773 5.477486 3.487719 6.282831 3.459615 2.189509 4.654157 4.127648 4.930113 5.904863 4.676236 2.713721 2.160002 1.096373 5.108774 6.347808 6.438205 6.974894 5.054632 5.998410 7.262118 5.619654 6.819193 2.454602 4.777334 2.497746 0.000000 5.003210 6.757341 5.108087 5.063333 4.126994 6.484636 6.457163 4.930238 2.711808 3.491443 2.190920 7.609299 7.576762 4.656088 6.977358 6.346633 3.973103 1.096022 3.454069 2.165827 5.490183 4.392117 6.757914 2.451993 8.611221 5.624553 8.569333 8.072953 7.072862 0.000000 0.991955 4.239501 2.539048 2.034010 3.345285 2.850231 3.139111 4.436266 3.734161 5.792021 4.985156 3.242939 3.376079 5.525098 4.257945 4.788598 7.142892 5.809460 7.675208 7.098123 8.189273 2.867281 2.936420 3.437307 4.032140 6.409489 4.228879 4.995641 5.796790 5.611208 0.000000 8.470894 10.086622 7.653378 8.353065 6.224312 9.828805 8.601215 5.916349 5.357568 3.450357 3.940967 10.567197 10.030171 4.664709 8.367712 7.153760 2.155936 3.433453 1.096492 2.189010 2.726632 7.952035 10.398573 5.956716 11.658560 4.857298 10.769184 9.305410 7.255184 4.344737 8.738495 0.000000 4.221348 0.992614 3.233739 2.835906 4.305677 2.032528 3.352309 5.224323 4.952549 6.880439 6.213390 2.526201 3.087827 6.424446 4.475408 5.266687 8.247780 7.122464 8.883507 8.390768 9.174580 2.911283 2.868112 4.764852 3.072078 7.204736 3.902534 4.980131 6.220071 6.961544 4.638828 9.939985 0.000000 7.362195 9.085870 7.159898 7.406606 5.912179 8.864827 8.382740 6.206678 4.644391 3.950641 3.452787 9.884191 9.662235 5.366730 8.574616 7.627412 3.453127 2.160524 2.191793 1.095479 4.722412 6.795169 9.219949 4.782803 10.928194 6.009610 10.571090 9.632214 8.069870 2.504322 7.840574 2.501981 9.161686 0.000000 8.118277 9.744450 6.706872 7.901922 5.360875 9.267252 7.133656 4.325318 5.299921 2.906796 4.281429 9.509900 8.588200 2.980788 6.384590 5.022755 2.183296 4.915902 3.267204 4.518615 1.107095 7.939012 10.037327 6.296963 10.574241 2.417408 9.029420 7.068781 4.687980 5.992057 8.024775 3.496086 9.392447 5.401033 0.000000 8.399199 9.363438 6.690450 7.888826 5.347612 9.156407 7.128161 4.319866 5.292348 2.901997 4.277546 9.462988 8.582789 2.978339 6.392358 5.030016 2.183126 4.917611 3.271947 4.523533 1.106924 7.783615 10.009886 6.298554 10.526878 2.425712 9.055797 7.084245 4.706273 5.994521 8.449757 3.503483 8.905046 5.408201 1.780348 0.000000 9.075850 10.501599 7.748006 8.802968 6.323117 10.200755 8.355897 5.489553 5.952632 3.496434 4.686640 10.633754 9.829209 4.073674 7.737265 6.378141 2.169991 4.885537 2.625396 4.062052 1.102765 8.628727 10.942437 6.844892 11.719792 3.712251 10.369143 8.493255 6.129291 5.960579 9.146732 2.352701 10.166176 4.718148 1.784414 1.784852 0.000000 0.6833339 0.1825678 0.1529449 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= 234 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11041 LenP2D= 35875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.04D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.582642160689 -882.696045978767 -0.113403818078 -882.863988692226 -0.167942713460 -882.886290982762 -0.022302290536 -882.893492289553 -0.007201306791 -882.895721068408 -0.002228778855 -882.895746762207 -0.000025693799 -882.895758430627 -0.000011668420 -882.895760512910 -0.000002082282 -882.895766106413 -0.000005593503 -882.895766375031 -0.000000268618 -882.895766361793 0.000000013239 -882.895766617424 -0.000000255632 -882.895766643987 -0.000000026563 -882.895766645407 -0.000000001420 -882.895766645431 -0.000000000024 -882.895766645503 -0.000000000072 -882.895766646 17 8.794180076155e+02 -5.167402047066e+03 1.849372904586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91040805e-01 1.35791737e+00 1.82752807e-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 8 8 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 1 1 -0.012071722 -0.021822263 0.024560210 0.013674656 -0.016333263 -0.028615679 -0.016207579 -0.015777980 -0.004638563 0.006781054 -0.000372504 -0.008721998 0.013858017 -0.003133589 -0.000774647 -0.007102973 -0.002365693 0.008998609 0.012059533 0.018307330 0.000231979 0.002345566 0.015289057 0.000568495 0.003762185 -0.010466279 -0.000800199 -0.015832280 0.001521357 -0.000679157 -0.002849534 -0.015212678 0.000437555 0.016639134 -0.020216348 0.003461111 -0.012059376 0.018072456 0.002472799 -0.003299607 0.006907210 -0.000259968 0.017114848 -0.003085228 0.002661503 -0.021129489 -0.000088321 -0.001504780 0.010619626 0.013971687 -0.000208301 0.022319884 0.000827210 0.000805826 -0.005534826 -0.018163297 0.000434951 -0.021163811 -0.000692017 -0.000594787 -0.005783184 0.008381343 -0.000540825 0.007842237 0.008048104 0.003499502 -0.007602554 0.009017505 -0.001489208 -0.000646237 -0.000063905 0.000122739 0.004756069 0.002250047 0.000419419 -0.000798240 0.003362192 -0.000038406 0.003167975 0.002734746 -0.001386698 0.002501363 0.004013668 0.000206090 -0.001580479 0.004007309 -0.000099916 0.001700377 -0.004510944 0.000176440 0.000721330 0.005029176 0.006022472 -0.004820854 0.002813932 -0.000267059 -0.001186531 0.006882921 -0.004554794 -0.001172014 -0.004468740 0.000118733 0.001783635 0.004153407 0.002899283 0.002081129 0.003846635 -0.002941088 -0.002887330 -0.002664239 0.000018356 0.028615679 0.009105963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.909020729430 -882.909025892474 -0.000005163044 -882.909025310295 0.000000582179 -882.909026026554 -0.000000716259 -882.909026048783 -0.000000022229 -882.909026057228 -0.000000008445 -882.909026058007 -0.000000000779 -882.909026058007 0.000000000000 -882.909026058019 -0.000000000013 -882.909026058 9 8.784532790064e+02 -5.135517851225e+03 1.833956972705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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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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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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|36 H 1S|2S|37 H 1S|2S 1.13240 0.85940 0.94923 0.91746 1.33746 1.13507 0.94949 0.53532 0.39195 0.22430 1.13241 0.85940 0.95160 0.91270 1.33552 1.12132 0.96067 0.54209 0.36005 0.25606 1.17433 0.81367 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0.91882 0.76240 0.17263 0.10743 0.25722 1.17437 0.81394 0.75000 0.58402 0.93246 0.92930 0.75303 0.17349 0.15949 0.24341 1.17440 0.81388 0.75573 0.39501 0.90526 0.91108 0.75664 -0.18675 -0.06141 0.20964 1.17437 0.81400 0.75191 0.56212 0.92867 0.92655 0.76123 0.13882 0.17181 0.24869 1.17440 0.81403 0.75200 0.56145 0.93537 0.91144 0.76298 0.19929 0.07633 0.25733 1.17441 0.81411 0.75395 0.52928 0.93074 0.92363 0.75144 0.02969 0.08579 0.24666 1.17418 0.81428 0.72180 0.73503 0.91985 0.89049 0.92314 0.24912 0.18295 0.22030 0.51457 0.22548 0.51254 0.22613 0.51600 0.21444 0.51360 0.24481 0.51744 0.22720 0.51533 0.24792 0.51561 0.24975 0.51622 0.23833 0.51604 0.23379 0.48687 0.17034 0.51670 0.25118 0.48713 0.17098 0.51608 0.25578 0.50799 0.25964 0.50805 0.25908 0.51175 0.25218 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 O O 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 H H -0.432071 -0.431826 0.091358 -0.273295 0.208012 -0.204813 0.372052 0.498654 -0.651859 0.218853 0.480589 -0.271018 -0.376320 -0.688030 -0.460706 -0.513513 0.326524 -0.478166 -0.444613 -0.239695 -0.831140 0.259952 0.261323 0.269552 0.241589 0.255356 0.236748 0.234635 0.245448 0.250165 0.342783 0.232127 0.341891 0.228138 0.232370 0.232866 0.236077 0.00000 -4.26521066e-01 1.42908090e+00 1.56866445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0841 3.6324 0.3987 3.8116 -107.4453 -117.5601 -127.6440 9.3639 4.8146 -1.0202 10.1045 -0.0103 -10.0942 9.3639 4.8146 -1.0202 -28.3629 33.6580 6.3137 -31.1677 43.4012 21.7220 15.2088 11.2645 2.4692 -10.4653 -6587.8441 -1752.0159 -323.8486 245.2881 139.7974 198.2237 -0.1589 6.1986 -25.8242 -1470.8911 -1358.8667 -435.9756 -70.0192 31.6975 41.1172 0 -882.9090261 4.913E-9 1.278E-5 7.5124618,-0.0076727,-7.5047891,6.9618145,3.5795517,-0.7584992 C01 [X(C19H16O2)] -0.4265211 1.4290809 0.1568664 @ -0.000016487 0.000012401 0.000023327 0.000026393 -0.000001224 -0.000023145 -0.000020816 -0.000012066 0.000008093 0.000007803 0.000031459 -0.000036884 0.000006517 -0.000016758 -0.000006022 0.000005845 0.000025453 0.000060306 0.000026485 0.000004205 0.000005912 -0.000018626 0.000013870 0.000004228 -0.000001212 0.000025398 -0.000000943 -0.000012210 0.000012086 -0.000009530 0.000001520 -0.000021007 0.000009554 -0.000016951 -0.000008621 -0.000002243 -0.000014034 -0.000007064 -0.000001023 0.000016274 -0.000007103 -0.000002573 -0.000002199 -0.000007454 0.000005282 0.000002846 -0.000004270 -0.000009679 0.000025921 0.000002099 -0.000004077 0.000010104 0.000009419 -0.000002939 -0.000015927 -0.000015667 -0.000001673 -0.000010789 0.000020135 0.000000963 -0.000000455 -0.000005103 -0.000005789 0.000007511 -0.000012617 0.000019705 -0.000008388 -0.000014586 -0.000004060 -0.000006282 -0.000001547 0.000002420 -0.000002594 -0.000002717 -0.000001991 -0.000000523 -0.000000704 -0.000005759 0.000002635 -0.000004004 -0.000001373 -0.000003556 0.000000377 -0.000004610 0.000006222 0.000000103 -0.000003003 -0.000008610 0.000000391 0.000003413 0.000007840 -0.000010138 -0.000004026 0.000005989 0.000006167 -0.000003386 -0.000007439 -0.000017601 0.000010549 0.000006233 -0.000002707 0.000001294 -0.000001450 0.000003137 -0.000008185 -0.000001094 0.000000056 -0.000004867 0.000003502 0.000006202 -0.000007266 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,15,16,13,12,14,9,17,7,11,8,10,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s3;s5;s5;;s9s10;s6;s7s12;s8s10;s7;s8s15;s10;s11;s17;s18s19;s17;s4;s6;s9;s12;s14;s13;s15;s16;s18;s1;s19;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000190185 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,18,15,16,13,12,14,9,17,7,11,8,10,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s3;s5;s5;;s9s10;s6;s7s12;s8s10;s7;s8s15;s10;s11;s17;s18s19;s17;s4;s6;s9;s12;s14;s13;s15;s16;s18;s1;s19;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2460.inp" -scrdir="/scratch/" chk=000190185-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 000190185 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000225 0.000046 0.020171 0.003998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.1985601550 242 568 242 73 73 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 37 37 37 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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,15,16,13,12,14,9,17,7,11,8,10,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s3;s5;s5;;s9s10;s6;s7s12;s8s10;s7;s8s15;s10;s11;s17;s18s19;s17;s4;s6;s9;s12;s14;s13;s15;s16;s18;s1;s19;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712736 0.000000 2.471540 3.360506 0.000000 1.491047 2.504030 1.520626 0.000000 3.217082 4.486128 1.447920 2.581099 0.000000 2.491383 1.491595 2.593525 1.551881 3.914975 0.000000 3.401228 3.701546 1.408987 2.524968 2.476050 2.918293 0.000000 4.520712 5.601192 2.507639 3.910688 1.460742 5.079690 2.867015 0.000000 3.337711 4.950584 2.515988 2.996019 1.417868 4.487898 3.788498 2.468770 0.000000 5.641998 7.114125 4.343440 5.310804 2.896138 6.733088 5.171684 2.478937 2.489822 0.000000 4.644403 6.273636 3.817255 4.412315 2.479857 5.897498 4.955404 2.859308 1.416614 1.461270 0.000000 3.339021 2.450899 2.929835 2.572353 4.375992 1.510780 2.489106 5.219304 5.302786 7.267911 6.681299 0.000000 3.696548 3.352090 2.504067 2.897728 3.831731 2.495655 1.473383 4.340012 5.019263 6.619941 6.290453 1.366298 0.000000 5.549785 6.791797 3.801618 5.070306 2.489401 6.352908 4.283208 1.416228 2.833049 1.416883 2.468705 6.609128 5.756233 0.000000 4.629887 4.992706 2.470756 3.857493 2.858901 4.348899 1.443178 2.459046 4.275226 4.937648 5.138592 3.776886 2.517366 3.754774 0.000000 5.075206 5.781685 2.861408 4.381158 2.498726 5.221275 2.461859 1.440948 3.779932 3.797776 4.299816 4.943560 3.794515 2.490306 1.386257 0.000000 6.985250 8.489836 5.796714 6.725009 4.349172 8.161286 6.596978 3.819106 3.809956 1.453475 2.516736 8.720888 8.054817 2.516184 6.248925 5.006262 0.000000 5.334626 7.058245 5.003321 5.283022 3.796718 6.760073 6.250855 4.299884 2.487453 2.502507 1.440689 7.732361 7.506619 3.781973 6.549853 5.740327 2.877085 0.000000 7.396069 9.015462 6.570049 7.256991 5.148642 8.734234 7.550784 4.931768 4.261285 2.453169 2.844732 9.478744 8.966980 3.766179 7.390443 6.230204 1.395881 2.453208 0.000000 6.681390 8.383569 6.244253 6.642235 4.934719 8.121834 7.410339 5.134597 3.751526 2.855460 2.454973 9.047530 8.733861 4.271327 7.527510 6.547003 2.476187 1.389066 1.437534 0.000000 8.150404 9.530413 6.712290 7.828971 5.306153 9.200086 7.270800 4.403925 5.070208 2.580460 3.913234 9.576269 8.743396 2.988155 6.634526 5.276157 1.517239 4.394167 2.530896 3.866468 0.000000 2.050215 2.501994 2.181843 1.102770 2.779425 2.134417 3.380035 4.200808 2.736952 5.161559 4.079843 3.440356 3.859481 5.168973 4.604948 4.919514 6.501341 4.742701 6.869554 6.116358 7.719554 0.000000 2.495238 2.048679 3.467446 2.145005 4.709032 1.102643 3.887873 5.966905 5.074165 7.447885 6.476239 2.178573 3.354567 7.191545 5.330096 6.190016 8.850266 7.180088 9.307609 8.566082 9.972733 2.546302 0.000000 2.801515 4.556566 2.756991 2.631364 2.178398 4.103124 4.155293 3.467504 1.094633 3.473023 2.161629 5.161569 5.161151 3.927124 4.933828 4.670253 4.676102 2.691360 4.881802 4.074566 6.031089 2.117942 4.493649 0.000000 4.158806 2.925718 4.024415 3.550461 5.470930 2.244438 3.490786 6.285000 6.376139 8.362648 7.763698 1.095123 2.152052 7.683703 4.663640 5.912230 9.815603 8.784078 10.568954 10.112656 10.657845 4.347476 2.528530 6.175008 0.000000 6.525249 7.658201 4.667031 6.030181 3.473145 7.232538 4.901227 2.161395 3.928544 2.179038 3.469267 7.332673 6.346414 1.095693 4.076175 2.695098 2.754375 4.675435 4.137840 4.932591 2.619902 6.195587 8.116837 5.022595 8.376982 0.000000 4.682418 4.259214 3.467238 3.987587 4.675522 3.500867 2.203472 4.923711 5.952286 7.325250 7.153378 2.141576 1.097546 6.317185 2.701147 4.083849 8.725612 8.429954 9.730851 9.607361 9.269691 4.955832 4.275457 6.183756 2.493561 6.757671 0.000000 5.463656 5.561281 3.451449 4.715132 3.955098 4.943081 2.191309 3.456661 5.371476 5.914397 6.210742 4.066650 2.709783 4.646815 1.096441 2.159547 7.162532 7.630559 8.362271 8.574293 7.396014 5.530499 5.907027 6.012122 4.765534 4.782697 2.432805 0.000000 6.134710 6.800115 3.957773 5.477485 3.487719 6.282831 3.459615 2.189510 4.654157 4.127649 4.930113 5.904863 4.676237 2.713721 2.160002 1.096373 5.108774 6.347808 6.438205 6.974894 5.054633 5.998410 7.262118 5.619655 6.819192 2.454602 4.777334 2.497745 0.000000 5.003210 6.757342 5.108086 5.063333 4.126994 6.484636 6.457163 4.930237 2.711807 3.491443 2.190920 7.609299 7.576762 4.656088 6.977358 6.346633 3.973103 1.096022 3.454069 2.165827 5.490183 4.392117 6.757913 2.451992 8.611221 5.624553 8.569333 8.072953 7.072862 0.000000 0.991955 4.239502 2.539049 2.034010 3.345285 2.850232 3.139112 4.436266 3.734161 5.792021 4.985156 3.242940 3.376079 5.525099 4.257945 4.788598 7.142891 5.809460 7.675208 7.098123 8.189273 2.867281 2.936420 3.437307 4.032140 6.409489 4.228880 4.995642 5.796791 5.611207 0.000000 8.470893 10.086622 7.653378 8.353065 6.224312 9.828805 8.601215 5.916349 5.357568 3.450357 3.940967 10.567197 10.030171 4.664709 8.367712 7.153761 2.155936 3.433453 1.096492 2.189011 2.726632 7.952035 10.398572 5.956716 11.658559 4.857298 10.769184 9.305410 7.255184 4.344737 8.738494 0.000000 4.221349 0.992614 3.233740 2.835906 4.305677 2.032528 3.352310 5.224324 4.952549 6.880440 6.213390 2.526201 3.087827 6.424446 4.475409 5.266687 8.247780 7.122464 8.883508 8.390767 9.174580 2.911282 2.868112 4.764852 3.072078 7.204736 3.902534 4.980132 6.220071 6.961544 4.638829 9.939985 0.000000 7.362194 9.085870 7.159897 7.406606 5.912179 8.864827 8.382740 6.206677 4.644390 3.950641 3.452786 9.884190 9.662235 5.366730 8.574615 7.627412 3.453127 2.160523 2.191793 1.095478 4.722411 6.795169 9.219949 4.782802 10.928194 6.009610 10.571089 9.632214 8.069870 2.504322 7.840573 2.501980 9.161686 0.000000 8.118276 9.744450 6.706871 7.901922 5.360875 9.267252 7.133656 4.325318 5.299920 2.906795 4.281429 9.509900 8.588200 2.980788 6.384590 5.022755 2.183296 4.915902 3.267204 4.518615 1.107095 7.939012 10.037327 6.296963 10.574240 2.417408 9.029420 7.068780 4.687980 5.992057 8.024775 3.496086 9.392447 5.401033 0.000000 8.399198 9.363438 6.690450 7.888826 5.347612 9.156407 7.128161 4.319866 5.292348 2.901997 4.277546 9.462988 8.582790 2.978339 6.392358 5.030017 2.183126 4.917611 3.271946 4.523533 1.106924 7.783616 10.009886 6.298554 10.526878 2.425712 9.055797 7.084245 4.706274 5.994521 8.449757 3.503483 8.905046 5.408200 1.780348 0.000000 9.075850 10.501600 7.748005 8.802969 6.323117 10.200755 8.355897 5.489553 5.952632 3.496434 4.686640 10.633754 9.829209 4.073674 7.737266 6.378142 2.169991 4.885537 2.625396 4.062053 1.102765 8.628728 10.942437 6.844892 11.719792 3.712252 10.369143 8.493256 6.129292 5.960580 9.146733 2.352702 10.166176 4.718148 1.784415 1.784852 0.000000 C19H16O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,15,16,13,12,14,9,17,7,11,8,10,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s3;s5;s5;;s9s10;s6;s7s12;s8s10;s7;s8s15;s10;s11;s17;s18s19;s17;s4;s6;s9;s12;s14;s13;s15;s16;s18;s1;s19;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6833339 0.1825677 0.1529449 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= 12561 NPrTT= 64750 LenC2= 11041 LenP2D= 35875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.04D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.619871230119 -882.723741880448 -0.103870650329 -882.869355941467 -0.145614061019 -882.894759759546 -0.025403818078 -882.906195901749 -0.011436142203 -882.909007394914 -0.002811493166 -882.909049078429 -0.000041683515 -882.909059305317 -0.000010226889 -882.909060923346 -0.000001618028 -882.909005512782 0.000055410564 -882.909005288412 0.000000224371 -882.909005743814 -0.000000455403 -882.909006113834 -0.000000370019 -882.909006170360 -0.000000056526 -882.909006172200 -0.000000001841 -882.909006172252 -0.000000000052 -882.909006172258 -0.000000000005 -882.909006172 17 8.784533162786e+02 -5.135517802018e+03 1.833956919412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468239. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.32D+03 1.98D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.09D+02 2.35D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.53D+00 9.02D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.73D-04 1.42D-03. 86 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.05D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.68D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.63D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.669 -26.882 234.508 5.126 -0.536 106.508 773.691 -74.936 557.505 12.844 -0.546 178.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3410.500S 2017-10-23T16:53:00.000+02:00 -18.76261 -18.76243 -9.95600 -9.95537 -9.92773 -9.92402 -9.92356 -9.92290 -9.92108 -9.92034 -9.92000 -9.91969 -9.91588 -9.91542 -9.91468 -9.90985 -9.90849 -9.90739 -9.90637 -9.90574 -9.89712 -0.93262 -0.92084 -0.80948 -0.78709 -0.75435 -0.72891 -0.71607 -0.70167 -0.68012 -0.65839 -0.65258 -0.62032 -0.58905 -0.57980 -0.56482 -0.54271 -0.52393 -0.50711 -0.48228 -0.47817 -0.46056 -0.44031 -0.43727 -0.42533 -0.41459 -0.41260 -0.39835 -0.39335 -0.38831 -0.38108 -0.37765 -0.36836 -0.36026 -0.35881 -0.35275 -0.34966 -0.34393 -0.32887 -0.32220 -0.31464 -0.29725 -0.29592 -0.29383 -0.28583 -0.27355 -0.26935 -0.25185 -0.24322 -0.22788 -0.21537 -0.20789 -0.17879 -0.10367 -0.06820 -0.04513 -0.01970 -0.00333 0.02834 0.04954 0.05972 0.08476 0.08886 0.09650 0.10101 0.10552 0.10928 0.11468 0.12161 0.12738 0.12974 0.13584 0.13886 0.14312 0.14759 0.15182 0.15938 0.16785 0.17857 0.18092 0.19021 0.19330 0.20716 0.21489 0.22202 0.22446 0.23034 0.23256 0.24176 0.24359 0.25125 0.26743 0.27202 0.27789 0.28129 0.28228 0.29716 0.29812 0.30704 0.31233 0.31801 0.32142 0.32657 0.33070 0.33503 0.34210 0.34527 0.35306 0.35767 0.36049 0.36700 0.36827 0.37159 0.38208 0.38361 0.39201 0.39707 0.40111 0.40355 0.40857 0.41163 0.41708 0.41858 0.42958 0.43054 0.44668 0.45195 0.46133 0.47081 0.48146 0.48555 0.49591 0.50374 0.51152 0.51984 0.53392 0.54277 0.55247 0.56408 0.57063 0.58001 0.58533 0.60545 0.61608 0.61925 0.62722 0.64117 0.64636 0.66320 0.66511 0.67765 0.69386 0.70374 0.72839 0.76312 0.77725 0.80204 0.80429 0.82759 0.85867 0.86724 0.87884 0.88243 0.89439 0.91112 0.91867 0.92440 0.95309 0.97136 0.97787 0.98526 0.99315 1.00049 1.01088 1.01683 1.05517 1.05907 1.06890 1.07316 1.08406 1.09277 1.11684 1.13357 1.16083 1.17304 1.18243 1.20359 1.21532 1.23567 1.25196 1.26944 1.31104 1.32507 1.33154 1.40785 1.41289 1.43025 1.44782 1.45972 1.67310 1.74069 22.26340 22.43513 22.48494 22.53079 22.56797 22.57452 22.60560 22.62058 22.63082 22.65094 22.65458 22.69419 22.71297 22.72944 22.75950 22.76845 22.79666 22.79787 22.82541 41.50050 41.51996 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 O O 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 H H -0.432091 -0.431828 0.091231 -0.273127 0.208003 -0.204809 0.371966 0.498768 -0.651748 0.218911 0.480631 -0.271037 -0.376318 -0.687999 -0.460669 -0.513550 0.326368 -0.478166 -0.444568 -0.239696 -0.831117 0.259897 0.261313 0.269505 0.241592 0.255334 0.236747 0.234630 0.245442 0.250158 0.342790 0.232120 0.341890 0.228139 0.232358 0.232856 0.236075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.089301 -0.089938 0.091231 -0.013230 0.208003 0.056504 0.371966 0.498768 -0.382244 0.218911 0.480631 -0.029445 -0.139571 -0.432665 -0.226039 -0.268108 0.326368 -0.228008 -0.212448 -0.011558 -0.129829 0.00000 4.92658261e-01 1.40923805e+00 -1.42926343e-01 3.86668952e+02 -2.68817535e+01 2.34508143e+02 5.12588208e+00 -5.36060339e-01 1.06508055e+02 -11.8330 -6.5744 -0.0006 -0.0005 0.0001 6.2827 40.0062 54.6526 70.5414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6066 54.6444 70.5110 111.7843 122.6687 152.2841 176.4586 186.1945 201.7820 229.7929 265.9916 271.5834 291.8455 309.6053 316.4148 340.2866 360.3417 395.6251 421.0353 429.6846 458.4429 484.6387 507.1417 524.7870 537.4471 538.8545 557.0485 570.1563 592.5412 626.7098 671.4343 707.2499 731.0411 738.4299 753.8413 770.6029 801.4585 803.3001 833.4872 835.8035 846.4137 871.5755 894.2382 907.1244 921.1897 933.7822 937.3784 943.2660 973.8627 976.9366 983.1934 986.9327 1046.1436 1046.9341 1056.5226 1078.6385 1130.4258 1165.6564 1173.5178 1179.7906 1199.9917 1205.6152 1209.8677 1212.3000 1232.0284 1272.3325 1275.3485 1292.4805 1305.3232 1337.9996 1351.3103 1355.4728 1376.0208 1392.4517 1398.3380 1400.7115 1417.6225 1431.9173 1438.1113 1453.0078 1470.4596 1476.6720 1484.0950 1545.3486 1572.0983 1588.4400 1609.7636 1629.9094 1643.2859 2970.8085 3044.5325 3055.4192 3067.2352 3086.9240 3114.6088 3118.9375 3122.0736 3131.4130 3135.0564 3143.7048 3149.7400 3155.8477 3157.0900 3540.3643 3549.3681 4.8690 4.9378 4.8708 4.6370 5.8863 4.2890 1.9267 1.7860 2.8534 3.8640 3.2822 1.8128 1.6063 1.2918 4.1518 4.3183 4.8445 3.6780 3.3065 4.4861 4.5272 4.1673 4.6484 3.9099 4.5231 3.4747 5.3924 3.5846 4.6400 4.6473 4.4569 5.5676 4.7322 5.4067 1.6860 1.4981 2.5808 2.1718 2.7526 1.9914 3.7741 3.7630 1.4214 1.6017 4.0317 1.9594 5.3473 3.5508 1.3609 1.9435 1.3696 1.3603 2.8944 1.5750 2.8146 1.7932 1.8359 1.1330 1.2019 1.1903 1.8194 1.4483 1.7497 1.5371 1.7705 1.7709 1.9522 1.5079 3.2741 1.5744 1.2685 1.2530 2.2065 2.3630 1.3766 2.1581 2.5611 4.2343 7.2787 2.8683 1.0478 2.1330 1.4442 6.7681 6.8958 5.6400 6.3824 6.4022 6.8358 1.0379 1.0972 1.0846 1.0856 1.0978 1.0873 1.0863 1.0862 1.0915 1.0906 1.0978 1.0908 1.0979 1.0991 1.0664 1.0665 0.0045 0.0087 0.0143 0.0341 0.0522 0.0586 0.0353 0.0365 0.0685 0.1202 0.1368 0.0788 0.0806 0.0730 0.2449 0.2946 0.3706 0.3392 0.3453 0.4880 0.5606 0.5767 0.7044 0.6344 0.7698 0.5944 0.9859 0.6866 0.9599 1.0754 1.1838 1.6408 1.4900 1.7370 0.5645 0.5242 0.9767 0.8257 1.1267 0.8196 1.5930 1.6842 0.6697 0.7766 2.0157 1.0066 2.7683 1.8614 0.7605 1.0929 0.7800 0.7806 1.8664 1.0171 1.8511 1.2292 1.3822 0.9070 0.9752 0.9762 1.5436 1.2403 1.5090 1.3310 1.5834 1.6891 1.8708 1.4841 3.2869 1.6607 1.3647 1.3564 2.4615 2.6994 1.5860 2.4947 3.0325 5.1153 8.8693 3.5679 1.3349 2.7404 1.8741 9.5229 10.0414 8.3844 9.7444 10.0210 10.8759 5.3971 5.9921 5.9657 6.0172 6.1635 6.2143 6.2259 6.2381 6.3062 6.3158 6.3921 6.3759 6.4426 6.4547 7.8752 7.9160 0.0671 1.7042 0.8116 0.6699 1.2581 0.3957 0.4535 1.9173 0.3484 3.5524 5.7209 34.1536 45.6531 93.0989 28.9563 6.6223 3.8467 12.0644 4.4344 1.6554 7.8728 0.1197 1.4164 2.2204 2.3279 2.6343 4.8221 0.5496 1.1917 13.0375 9.5557 3.1226 1.2828 4.6344 5.4234 35.5402 0.9279 15.8645 19.8612 5.6046 3.7855 75.8028 16.5049 40.5584 71.9605 16.4143 78.2040 3.3345 4.1243 4.1356 4.3078 0.6510 2.5987 5.8762 3.1777 8.4227 2.0713 7.2766 7.0749 59.3992 3.5900 32.6985 13.2665 9.4679 1.5444 4.6056 0.0109 0.9380 4.8379 2.1965 28.9205 40.1608 6.2174 8.3113 17.7781 5.2670 1.5882 0.8330 6.7128 2.2984 14.3927 14.0479 11.4014 9.0570 4.2901 0.2608 4.9839 4.6553 3.1493 35.2482 20.1228 8.5270 12.1712 23.3953 11.8778 3.2638 6.5357 15.1486 10.0971 33.7842 1.7876 29.0630 38.4693 12.6324 8.7488 8 8 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 1 1 -0.17 0.02 -0.08 0.22 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