Gaussian 09 GINC-KIMIK2160 CBGUSER 000152176 EM64L-G09RevD.01 2-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 260.20209999999986 0 1 AuxInfo=1/0/N:18,21,20,19,17,13,15,16,10,9,12,14,6,11,7,3,5,8,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s2s4;s3s5;s6s7;s5;s7;s6;s11;s8s13;s12s14;s11;s12;s14;s17;s19s20;s4;s8;s9;s10;s13;s15;s16;s17;s18;s18;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30706.inp" -scrdir="/scratch/" chk=000152176.chk nprocshared=12 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 000152176 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 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 4 34 8 35 4 6 9 8 22 7 9 11 10 13 10 12 15 23 24 25 14 17 16 18 15 26 16 19 27 28 20 29 30 31 32 21 33 21 36 37 1.4282 0.9725 1.4276 0.9727 1.5118 1.3983 1.4057 1.541 1.097 1.4176 1.4175 1.4405 1.3972 1.4648 1.406 1.3974 1.5017 1.0961 1.0877 1.0883 1.4194 1.4177 1.3908 1.4993 1.3393 1.0846 1.3968 1.4054 1.0863 1.0892 1.3976 1.0869 1.096 1.0953 1.0952 1.3913 1.0886 1.386 1.0862 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 1 1 1 3 3 8 7 7 9 3 3 10 5 5 10 2 2 2 4 4 15 3 3 5 6 6 7 5 5 14 7 7 16 6 6 15 11 11 16 8 8 13 12 12 14 11 11 20 12 12 12 30 30 31 14 14 21 17 17 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 34 35 6 9 9 3 8 22 8 22 22 9 11 11 10 13 13 10 12 12 4 15 23 15 23 23 5 24 24 7 25 25 14 17 17 16 18 18 15 26 26 16 19 19 13 27 27 14 28 28 20 29 29 30 31 32 31 32 32 21 33 33 21 36 36 20 37 37 108.2429 108.0323 120.5285 120.0198 119.3881 106.7472 109.1875 107.9628 113.6613 109.8552 109.2539 116.6539 119.221 124.1249 119.2944 120.397 120.3085 120.6919 119.8993 119.4088 109.7398 108.1819 106.926 114.1305 109.1938 108.416 122.633 117.0818 120.2845 121.3361 117.5535 121.1096 119.1991 124.1928 116.6081 120.9313 122.4817 116.5869 120.4786 118.9293 120.5427 119.9167 120.6258 119.4574 122.9939 117.7836 119.2181 120.8326 119.7351 119.4323 122.1945 121.1394 116.6661 112.1346 110.6484 110.6539 106.7109 106.6978 109.8431 121.0222 120.5679 118.4099 119.9866 119.9048 120.1086 119.5628 120.1676 120.2696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 35 6 6 6 9 9 9 4 4 9 9 4 4 6 6 1 1 1 3 3 3 22 22 22 9 9 11 11 7 7 11 11 7 7 9 9 3 3 13 13 3 3 10 10 5 5 12 12 5 5 10 10 2 2 4 4 23 23 5 5 17 17 5 5 14 14 7 7 18 18 7 7 7 16 16 16 6 6 26 26 11 11 19 19 11 11 16 16 11 11 29 29 14 14 33 33 17 17 36 36 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 8 8 8 4 4 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 8 22 4 15 23 1 8 22 1 8 22 10 13 10 13 5 24 5 24 2 15 23 2 15 23 2 15 23 10 12 10 12 3 24 3 24 14 17 14 17 7 25 7 25 15 26 15 26 6 25 6 25 16 18 16 18 13 27 13 27 13 27 16 19 16 19 20 29 20 29 14 28 14 28 30 31 32 30 31 32 8 27 8 27 12 28 12 28 21 33 21 33 21 36 21 36 20 37 20 37 19 37 19 37 57.4662 -179.2715 -60.5952 56.9929 -68.1081 175.3071 96.1691 -24.2664 -147.0182 -80.9115 158.653 35.9012 -177.0967 2.783 0.0022 179.8819 177.5639 -2.1229 0.45 -179.2368 150.9835 -87.4154 34.0834 -89.9662 31.6349 153.1337 33.1155 154.7166 -83.7846 0.1086 -179.8376 179.9207 -0.0255 -0.4975 179.1796 179.7006 -0.6223 0.0294 179.9974 179.8265 -0.2054 -0.3836 179.9097 179.7366 0.0298 11.5461 -170.9969 -168.5754 8.8816 0.3267 -179.977 -179.7269 -0.0305 0.007 179.9149 -179.9399 -0.032 102.3264 -76.9049 -20.1304 160.6383 -142.0578 38.7109 -0.015 179.9902 -179.9854 0.0198 -179.9811 -0.0207 -0.0123 179.948 0.008 179.9805 -179.9051 0.0674 179.9658 -61.0208 60.9652 -0.1226 118.8908 -119.1232 -1.9184 177.3024 -179.3342 -0.1133 -0.0037 -179.9763 179.9912 0.0186 -0.0131 179.9905 179.992 -0.0044 -0.0024 179.9941 -179.9644 0.0321 -0.0023 -179.9963 179.9942 0.0002 0.0099 -179.9961 -179.9866 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11113 LenP2D= 36186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.42D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00372 0.00574 0.00779 0.01185 0.01398 0.01586 0.01598 0.01736 0.01781 0.01795 0.01851 0.01913 0.01943 0.01949 0.01962 0.01995 0.01998 0.02036 0.02062 0.02069 0.02109 0.02150 0.02174 0.02190 0.02202 0.02226 0.02242 0.04198 0.04715 0.05668 0.06490 0.07137 0.07206 0.07814 0.08159 0.14044 0.15509 0.15965 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16049 0.16100 0.16206 0.16598 0.17039 0.18950 0.21148 0.21999 0.22550 0.23089 0.23519 0.23636 0.24339 0.24719 0.24773 0.25001 0.25122 0.25790 0.27851 0.30444 0.31446 0.32624 0.34050 0.34132 0.34156 0.34217 0.34295 0.34835 0.34968 0.35000 0.35102 0.35179 0.35241 0.35253 0.35288 0.35371 0.35622 0.37559 0.37744 0.38878 0.40175 0.40545 0.41490 0.41813 0.42856 0.43409 0.43623 0.44790 0.45043 0.45306 0.45472 0.45822 0.46667 0.47250 0.49384 0.52804 0.52938 0.56121 RFO step: Lambda=-4.79002375D-08. 1 2 0.00068452 0.00000053 0.00000054 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.81562 1.87309 2.81097 1.87528 2.87020 2.71579 2.64328 2.91929 2.09573 2.73295 2.70249 2.76480 2.65497 2.77757 2.69862 2.75843 2.86009 2.08285 2.07115 2.06984 2.72423 2.70172 2.61827 2.86682 2.58174 2.07408 2.72812 2.70077 2.06988 2.07370 2.64882 2.06795 2.08354 2.09151 2.09180 2.64480 2.07213 2.69241 2.07007 2.06980 1.89187 1.88828 2.08039 2.11181 2.08904 1.92455 1.81809 1.90773 1.99514 1.92886 1.88508 2.05815 2.09250 2.13253 2.07326 2.08062 2.12854 2.07589 2.09712 2.11013 1.93940 1.92336 1.81017 1.97878 1.86471 1.93940 2.13637 2.05927 2.08752 2.13283 2.07151 2.07877 2.06922 2.15342 2.06055 2.07605 2.10458 2.10256 2.13137 2.05184 2.09916 2.08968 2.09022 2.10329 2.12472 2.04496 2.11184 2.14177 2.08560 2.05581 2.11755 2.09738 2.06825 1.93303 1.94979 1.94992 1.87976 1.87902 1.86882 2.11070 2.07268 2.09980 2.10030 2.09171 2.09118 2.08705 2.10185 2.09429 0.69470 2.84297 -1.42906 1.40491 -0.80355 -2.88070 1.50920 -0.53192 -2.66280 -1.56514 2.67692 0.54605 -3.03450 0.14827 0.04074 -3.05968 3.03837 -0.09590 -0.03564 3.11327 2.64050 -1.46511 0.67724 -1.54120 0.63638 2.77873 0.61345 2.79102 -1.34981 0.02273 -3.12871 -3.12368 0.00807 0.00349 3.13765 -3.13317 0.00098 -0.00771 3.13464 3.12886 -0.01197 -0.01463 3.14059 3.08460 -0.04337 0.12920 -3.05562 -2.96986 0.12851 -0.01719 3.11073 3.13433 -0.02094 -0.00302 3.13785 3.12853 -0.01379 1.78453 -1.29559 -0.40167 2.80139 -2.50217 0.70088 0.00249 -3.13901 -3.13982 0.00187 3.13954 -0.00505 -0.00130 3.13730 -0.00238 3.14085 3.13994 -0.00001 -3.13305 -1.03758 1.05552 0.00781 2.10327 -2.08681 0.01311 3.09090 -3.08411 -0.00632 0.00263 -3.14058 -3.13906 0.00092 -0.00090 3.14097 3.14079 -0.00052 -0.00027 3.14036 -3.13891 0.00172 -0.00069 -3.14149 3.14062 -0.00018 0.00128 -3.14110 -3.13935 0.00146 0.00009 -0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00004 0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00029 -0.00003 0.00018 0.00001 -0.00012 0.00013 -0.00006 -0.00012 -0.00006 -0.00015 0.00006 -0.00009 -0.00003 0.00000 0.00007 -0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00005 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00021 -0.00007 -0.00014 0.00016 -0.00002 -0.00005 -0.00008 -0.00033 0.00005 0.00019 0.00018 0.00003 0.00004 -0.00007 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00013 -0.00002 0.00016 0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00008 -0.00006 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00007 0.00005 -0.00004 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00220 -0.00222 -0.00219 -0.00247 -0.00239 -0.00236 -0.00044 -0.00034 -0.00076 -0.00055 -0.00045 -0.00087 0.00004 0.00020 0.00016 0.00031 0.00004 0.00032 -0.00006 0.00022 0.00041 0.00031 0.00048 0.00032 0.00023 0.00040 0.00074 0.00064 0.00081 0.00013 0.00015 0.00013 0.00015 -0.00008 -0.00037 -0.00008 -0.00037 -0.00012 -0.00020 -0.00012 -0.00021 -0.00011 -0.00012 -0.00027 -0.00028 0.00006 0.00008 0.00022 0.00024 -0.00004 -0.00003 -0.00006 -0.00005 -0.00006 -0.00010 -0.00004 -0.00008 0.00000 -0.00003 0.00008 0.00004 -0.00016 -0.00019 0.00001 0.00001 0.00008 0.00008 -0.00003 -0.00004 -0.00011 -0.00012 -0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00006 -0.00003 -0.00007 0.00001 -0.00021 -0.00017 -0.00022 -0.00018 0.00009 0.00007 0.00009 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00003 0.00006 0.00004 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 0.00001 0.00006 0.00003 2.81591 1.87306 2.81115 1.87530 2.87008 2.71592 2.64322 2.91917 2.09567 2.73279 2.70254 2.76471 2.65494 2.77757 2.69869 2.75842 2.86004 2.08283 2.07115 2.06981 2.72418 2.70172 2.61829 2.86678 2.58174 2.07406 2.72809 2.70078 2.06987 2.07369 2.64880 2.06795 2.08355 2.09150 2.09179 2.64479 2.07212 2.69241 2.07006 2.06979 1.89166 1.88821 2.08025 2.11198 2.08902 1.92451 1.81801 1.90740 1.99519 1.92905 1.88526 2.05818 2.09254 2.13245 2.07325 2.08064 2.12852 2.07591 2.09712 2.11010 1.93938 1.92331 1.81004 1.97876 1.86487 1.93945 2.13636 2.05928 2.08752 2.13281 2.07150 2.07880 2.06921 2.15340 2.06058 2.07603 2.10466 2.10249 2.13133 2.05187 2.09917 2.08969 2.09024 2.10326 2.12472 2.04502 2.11178 2.14174 2.08560 2.05584 2.11751 2.09740 2.06828 1.93305 1.94978 1.94996 1.87972 1.87896 1.86887 2.11066 2.07272 2.09981 2.10032 2.09171 2.09115 2.08706 2.10188 2.09424 0.69250 2.84075 -1.43126 1.40244 -0.80594 -2.88306 1.50876 -0.53226 -2.66356 -1.56569 2.67647 0.54518 -3.03445 0.14847 0.04089 -3.05937 3.03841 -0.09558 -0.03570 3.11349 2.64091 -1.46480 0.67773 -1.54087 0.63660 2.77913 0.61418 2.79166 -1.34900 0.02286 -3.12856 -3.12355 0.00822 0.00341 3.13728 -3.13326 0.00062 -0.00784 3.13443 3.12873 -0.01218 -0.01473 3.14047 3.08434 -0.04364 0.12926 -3.05554 -2.96963 0.12875 -0.01723 3.11070 3.13427 -0.02099 -0.00308 3.13774 3.12849 -0.01387 1.78454 -1.29562 -0.40159 2.80143 -2.50233 0.70069 0.00249 -3.13900 -3.13974 0.00195 3.13951 -0.00509 -0.00141 3.13718 -0.00244 3.14081 3.13992 -0.00001 -3.13304 -1.03761 1.05557 0.00777 2.10320 -2.08680 0.01290 3.09073 -3.08433 -0.00650 0.00272 -3.14050 -3.13897 0.00099 -0.00090 3.14095 3.14079 -0.00054 -0.00021 3.14039 -3.13885 0.00175 -0.00075 -3.14152 3.14058 -0.00019 0.00132 -3.14110 -3.13929 0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000010 0.005570 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.507185e-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 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 4 34 8 35 4 6 9 8 22 7 9 11 10 13 10 12 15 23 24 25 14 17 16 18 15 26 16 19 27 28 20 29 30 31 32 21 33 21 36 37 1.49 0.9912 1.4875 0.9924 1.5188 1.4371 1.3988 1.5448 1.109 1.4462 1.4301 1.4631 1.4049 1.4698 1.428 1.4597 1.5135 1.1022 1.096 1.0953 1.4416 1.4297 1.3855 1.5171 1.3662 1.0976 1.4437 1.4292 1.0953 1.0974 1.4017 1.0943 1.1026 1.1068 1.1069 1.3996 1.0965 1.4248 1.0954 1.0953 -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 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 8 4 4 6 1 1 1 3 3 8 7 7 9 3 3 10 5 5 10 2 2 2 4 4 15 3 3 5 6 6 7 5 5 14 7 7 16 6 6 15 11 11 16 8 8 13 12 12 14 11 11 20 12 12 12 30 30 31 14 14 21 17 17 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 34 35 6 9 9 3 8 22 8 22 22 9 11 11 10 13 13 10 12 12 4 15 23 15 23 23 5 24 24 7 25 25 14 17 17 16 18 18 15 26 26 16 19 19 13 27 27 14 28 28 20 29 29 30 31 32 31 32 32 21 33 33 21 36 36 20 37 37 108.3962 108.1905 119.1974 120.998 119.6929 110.2688 104.1689 109.3049 114.3134 110.5156 108.007 117.9232 119.8914 122.1848 118.7892 119.2106 121.9563 118.94 120.156 120.9016 111.1193 110.2004 103.7151 113.3759 106.8399 111.1193 122.405 117.9874 119.6062 122.202 118.6889 119.1046 118.5573 123.3816 118.061 118.949 120.5834 120.4676 122.1185 117.5618 120.2731 119.7298 119.7606 120.5095 121.7372 117.1675 120.9997 122.7146 119.4959 117.7894 121.3265 120.1712 118.5021 110.7547 111.7146 111.7222 107.7023 107.66 107.0755 120.9342 118.756 120.3097 120.3381 119.8459 119.8159 119.5793 120.4269 119.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 35 35 35 6 6 6 9 9 9 4 4 9 9 4 4 6 6 1 1 1 3 3 3 22 22 22 9 9 11 11 7 7 11 11 7 7 9 9 3 3 13 13 3 3 10 10 5 5 12 12 5 5 10 10 2 2 4 4 23 23 5 5 17 17 5 5 14 14 7 7 18 18 7 7 7 16 16 16 6 6 26 26 11 11 19 19 11 11 16 16 11 11 29 29 14 14 33 33 17 17 36 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 4 4 4 8 8 8 4 4 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 8 22 4 15 23 1 8 22 1 8 22 10 13 10 13 5 24 5 24 2 15 23 2 15 23 2 15 23 10 12 10 12 3 24 3 24 14 17 14 17 7 25 7 25 15 26 15 26 6 25 6 25 16 18 16 18 13 27 13 27 13 27 16 19 16 19 20 29 20 29 14 28 14 28 30 31 32 30 31 32 8 27 8 27 12 28 12 28 21 33 21 33 21 36 21 36 20 37 20 37 19 37 19 39.8033 162.8901 -81.8793 80.4955 -46.0401 -165.052 86.4709 -30.477 -152.5671 -89.6758 153.3763 31.2862 -173.8638 8.4955 2.334 -175.3067 174.0856 -5.4949 -2.0422 178.3773 151.2896 -83.9447 38.8032 -88.304 36.4617 159.2096 35.148 159.9136 -77.3384 1.3021 -179.2621 -178.9734 0.4624 0.2001 179.7741 -179.5177 0.0563 -0.4419 179.6016 179.2704 -0.6861 -0.838 179.9425 176.7348 -2.4846 7.4027 -175.074 -170.1603 7.363 -0.9849 178.2315 179.5837 -1.2 -0.1729 179.7855 179.2516 -0.7899 102.2462 -74.232 -23.0141 160.5077 -143.3641 40.1577 0.1425 -179.8519 -179.8986 0.1069 179.8824 -0.2893 -0.0744 179.7539 -0.1363 179.9577 179.9052 -0.0008 -179.5106 -59.4491 60.4766 0.4473 120.5087 -119.5656 0.7512 177.0957 -176.7065 -0.362 0.1507 -179.9417 -179.8549 0.0527 -0.0516 179.9646 179.954 -0.0298 -0.0154 179.9294 -179.8465 0.0983 -0.0395 -179.994 179.9441 -0.0104 0.0735 -179.9718 -179.8713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:18,21,20,19,17,13,15,16,10,9,12,14,6,11,7,3,5,8,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s2s4;s3s5;s6s7;s5;s7;s6;s11;s8s13;s12s14;s11;s12;s14;s17;s19s20;s4;s8;s9;s10;s13;s15;s16;s17;s18;s18;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606705 0.000000 2.359992 3.261471 0.000000 1.428231 2.428782 1.511758 0.000000 4.377334 5.475517 2.476722 3.850246 0.000000 3.257472 3.626642 1.398315 2.527506 2.856368 0.000000 4.895229 5.670644 2.812710 4.323531 1.417636 2.443864 0.000000 2.421004 1.427644 2.555390 1.541009 5.011261 2.900301 5.162559 0.000000 3.118452 4.346475 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5.014242 5.729977 2.483178 3.776355 8.030007 1.429186 8.970222 2.494330 2.823638 5.012387 0.000000 7.215698 8.361062 5.811442 6.730145 3.825421 6.632445 4.985484 8.122836 4.412756 6.265963 2.468310 5.165141 8.078110 2.837581 8.699833 4.281238 1.401693 6.640068 2.440775 0.000000 8.214543 9.331256 6.620355 7.723517 4.327013 7.203529 5.174091 9.065240 5.256134 6.570073 2.864672 4.943397 8.671166 2.461266 9.458919 3.778603 2.451968 6.288256 1.399569 1.424762 0.000000 2.131296 2.553120 2.171967 1.109011 4.120927 3.430804 4.904852 2.162316 2.700683 4.597736 5.106404 6.345133 3.900796 6.476324 3.462019 6.964521 5.113504 7.383668 7.563412 6.425794 7.550466 0.000000 2.406715 2.050594 3.457799 2.141926 5.924483 3.900737 6.191642 1.102195 4.655701 5.305615 7.187399 7.621676 3.352239 8.418690 2.169703 8.567514 7.476867 8.268459 9.665514 8.842304 9.858089 2.570634 0.000000 3.400844 4.544830 2.143975 2.718074 2.189770 3.435309 3.463004 4.143545 1.096005 3.902864 2.765626 4.701433 4.648359 4.194026 4.920123 4.949008 2.679976 6.035809 5.165818 4.028774 5.109741 2.455695 4.814292 0.000000 5.279130 5.619073 3.436477 4.702404 3.466680 2.156631 2.181894 4.961651 3.902289 1.095314 4.695622 2.726618 2.724190 4.934125 4.078545 4.102635 5.986357 2.568953 6.339581 7.163789 7.320233 5.546326 5.905229 4.997939 0.000000 4.463128 4.303607 3.482722 3.991336 4.965831 2.204068 4.158756 3.516555 4.651780 2.733575 6.406924 5.117397 1.097558 7.028187 2.140787 6.445677 7.441393 5.029588 8.457074 8.778756 9.235454 4.997974 4.261863 5.595698 2.485340 0.000000 3.952546 2.923379 3.998578 3.530507 6.252012 3.481328 5.931573 2.237026 5.389651 4.651534 7.692484 7.159102 2.146553 8.637327 1.095336 8.367485 8.393635 7.351417 10.023471 9.792810 10.541619 4.365180 2.507381 5.997072 4.788202 2.483658 0.000000 8.242495 9.096948 6.210574 7.703413 3.954255 5.911068 3.451539 8.658949 5.383183 4.656540 3.474191 2.149668 7.169763 2.183011 8.370747 1.097357 4.643355 2.717997 2.693473 4.888621 4.089357 8.060423 9.622038 6.029270 4.815632 7.253075 9.299007 0.000000 5.242805 6.392570 4.038206 4.714664 2.798288 5.136082 4.232341 6.134525 2.701739 5.184527 2.194115 5.009384 6.485682 3.461847 6.889522 4.682495 1.094311 6.512196 3.917604 2.150855 3.433692 4.312563 6.782300 2.006233 6.230463 7.339923 7.974089 5.616614 0.000000 8.284526 8.900009 6.274068 7.764728 4.686815 5.457673 3.501164 8.382098 5.941855 4.052811 4.919635 2.168542 6.362725 4.058821 7.698032 2.615413 6.307966 1.102563 4.955350 6.896278 6.319148 8.381114 9.358030 6.866014 3.659942 6.099378 8.444678 2.342458 7.091286 0.000000 7.014588 7.918071 5.279724 6.669699 4.270284 4.276030 2.906479 7.192905 5.259428 2.952949 4.946377 2.183773 5.011136 4.528732 6.370363 3.262246 6.357564 1.106780 5.703634 7.216809 6.940306 7.449734 8.088636 6.281028 2.381598 4.663640 7.062370 3.495564 6.937468 1.784018 0.000000 7.427935 7.500220 5.303207 6.731489 4.277081 4.286450 2.913561 7.098323 5.274203 2.956461 4.946202 2.183984 4.992640 4.524098 6.305304 3.257077 6.356044 1.106933 5.695804 7.212064 6.933023 7.396065 8.113198 6.295664 2.361098 4.663139 6.977779 3.486739 6.937148 1.783660 1.780375 0.000000 9.010910 10.031710 7.154367 8.499159 4.675439 7.316875 4.914905 9.694032 5.968570 6.322652 3.469494 4.087937 8.730777 2.180086 9.755588 2.704415 3.920121 5.075755 1.096524 3.439923 2.170292 8.572957 10.591089 6.206375 6.785811 9.051461 10.782371 2.437949 5.014126 4.778253 5.800225 5.790105 0.000000 0.991197 4.465532 2.505907 2.033371 4.087983 3.407019 4.674988 3.252280 2.979507 4.370367 5.077988 6.003523 3.944172 6.295814 3.884280 6.654106 5.266535 6.945582 7.403931 6.539864 7.515418 2.531461 3.386851 3.013928 5.234989 4.855323 4.764778 7.696216 4.665350 7.909847 6.695106 7.251204 8.340164 0.000000 4.177577 0.992357 3.195334 2.838605 5.139563 3.405213 5.287609 2.029548 4.161152 4.508310 6.348558 6.587663 3.143568 7.434486 2.535592 7.501243 6.777717 7.203583 8.669285 8.096723 8.964749 2.971858 2.867732 4.495348 5.062472 3.965420 3.067433 8.497394 6.262367 8.237529 7.364753 6.772739 9.522944 4.856494 0.000000 7.622168 8.778692 6.447233 7.181625 4.710334 7.411348 5.964468 8.599082 5.065250 7.182673 3.457173 6.237561 8.823533 3.933014 9.324281 5.376669 2.166338 7.722670 3.431564 1.095434 2.186770 6.734512 9.237269 4.474291 8.126832 9.594995 10.413284 5.965909 2.469080 7.991689 8.281558 8.276415 4.344223 6.949952 8.592737 0.000000 9.236077 10.362210 7.701771 8.770674 5.422296 8.298656 6.240645 10.126270 6.328680 7.646436 3.959931 5.910430 9.766228 3.455546 10.548449 4.662846 3.441296 7.182324 2.170514 2.188572 1.095291 8.550509 10.902496 6.120737 8.368172 10.323313 11.632250 4.786009 4.330339 7.097552 7.851458 7.842681 2.507655 8.515036 9.999276 2.516971 0.000000 0.5885094 0.1903327 0.1534847 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= 236 237 237 237 237 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 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= 11066 LenP2D= 35929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.48D-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= 236 236 236 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.572284630591 -882.674571360890 -0.102286730299 -882.862473352773 -0.187901991882 -882.884772180766 -0.022298827993 -882.891445325851 -0.006673145085 -882.893708952483 -0.002263626632 -882.893731282630 -0.000022330147 -882.893747888900 -0.000016606270 -882.893912276285 -0.000164387386 -882.893912083329 0.000000192957 -882.893912635531 -0.000000552202 -882.893912822584 -0.000000187053 -882.893912846263 -0.000000023679 -882.893912847124 -0.000000000861 -882.893912847268 -0.000000000144 -882.893912847286 -0.000000000018 -882.893912847260 0.000000000026 -882.893912847 17 8.798321653300e+02 -5.173684005466e+03 1.852061479902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439655910. IVT= 198672 IEndB= 198672 NGot= 2818572288 MDV= 2386090711 LenX= 2386090711 LenY= 2386031706 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. 1.22630290e+00 5.07960230e-01 5.21518959e-02 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 -0.025507281 -0.004486911 -0.028545002 -0.017661480 -0.017763869 0.023783035 0.014979154 -0.019760347 0.011494742 0.006973227 0.007865143 0.008859194 -0.008550399 -0.011715954 -0.001909655 -0.004810332 0.027902112 -0.004540531 -0.015547686 -0.000825358 -0.000200004 0.004005523 0.004315699 -0.021805472 -0.008481173 -0.003003774 0.001216282 -0.013517501 -0.000932901 -0.001547789 0.000932430 -0.016067563 0.000176067 0.049493368 0.028502917 0.001605343 0.016649848 0.002336208 0.001234130 0.009482800 -0.008596031 0.000526815 -0.017118022 -0.002266166 -0.007668049 -0.018622915 0.024243184 -0.000960198 -0.004104482 -0.009684389 -0.000158356 -0.001533178 0.004432778 -0.000072923 0.016299863 -0.006683421 0.000700795 -0.018589872 -0.015251031 -0.000630591 0.020221715 0.013751267 0.000601805 -0.001636555 -0.005266670 0.011021766 -0.001181810 -0.006788235 0.000097386 0.002855059 -0.006872408 0.002120713 0.002243751 0.004157552 -0.000020159 0.001036200 0.008372162 0.000191887 -0.007503942 -0.000841549 0.001117767 0.003233494 0.002650843 0.000103081 -0.006497079 -0.002116957 -0.000109306 0.004656865 -0.000302324 0.000152733 -0.006622982 0.004916681 -0.003622845 -0.006965923 0.005043434 0.003052983 0.001321780 0.006192719 0.000000735 0.012569818 -0.005489432 -0.008235615 0.010690102 0.007970110 0.011622039 0.000296899 -0.006270244 0.000086032 0.006510718 -0.001667276 0.000261163 0.049493368 0.011195183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.917332430905 -882.917348585830 -0.000016154924 -882.917347923654 0.000000662175 -882.917348837654 -0.000000913999 -882.917348850194 -0.000000012541 -882.917348864663 -0.000000014468 -882.917348865149 -0.000000000486 -882.917348865159 -0.000000000010 -882.917348865180 -0.000000000021 -882.917348865 9 8.784611775953e+02 -5.127977628004e+03 1.830086939360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439655910. IVT= 198672 IEndB= 198672 NGot= 2818572288 MDV= 2386090711 LenX= 2386090711 LenY= 2386031706 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 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 0.85941 0.94817 0.92186 1.10862 1.34328 0.97095 0.36376 0.52993 0.26412 1.13241 0.85940 0.95072 0.91294 1.26156 1.19924 0.95951 0.47640 0.43563 0.24970 1.17434 0.81372 0.74695 0.44861 0.91880 0.90569 0.77659 -0.06682 -0.25215 0.23345 1.17443 0.81393 0.73687 0.65008 0.89958 0.93231 0.72174 0.13773 0.19976 0.04950 1.17433 0.81371 0.74836 0.47597 0.91673 0.91457 0.77467 -0.09262 -0.21409 0.21650 1.17434 0.81377 0.75256 0.45520 0.92313 0.91907 0.76879 -0.10129 -0.33757 0.20133 1.17434 0.81373 0.74758 0.51254 0.92077 0.91193 0.77494 -0.07123 -0.26718 0.20786 1.17444 0.81399 0.74317 0.60897 0.92633 0.90691 0.72066 0.12880 0.10823 0.05671 1.17433 0.81383 0.74414 0.61098 0.92466 0.94038 0.76152 0.18712 0.23086 0.25809 1.17433 0.81382 0.74438 0.63119 0.92121 0.94208 0.76133 0.21830 0.19345 0.26870 1.17433 0.81374 0.74955 0.48652 0.90966 0.92049 0.77812 -0.09539 -0.11666 0.21757 1.17438 0.81382 0.75234 0.41075 0.92378 0.89693 0.75796 -0.12175 -0.15075 0.21133 1.17439 0.81398 0.75350 0.54214 0.91062 0.94203 0.75866 0.05655 0.17653 0.25921 1.17434 0.81378 0.75485 0.44396 0.92214 0.91898 0.76795 -0.24446 -0.21875 0.20576 1.17443 0.81409 0.75343 0.53111 0.94328 0.89016 0.75228 0.13988 -0.02028 0.25281 1.17436 0.81389 0.74824 0.59122 0.93785 0.91503 0.76822 0.27855 0.28358 0.26063 1.17436 0.81399 0.75068 0.54614 0.93637 0.92111 0.76155 0.09879 0.10480 0.24811 1.17418 0.81427 0.72137 0.74118 0.93923 0.87245 0.92373 0.28663 0.16018 0.21966 1.17437 0.81398 0.75167 0.56470 0.92090 0.93560 0.75846 0.11803 0.16708 0.25247 1.17440 0.81409 0.75295 0.53928 0.91404 0.93749 0.75408 -0.01409 0.14292 0.24685 1.17441 0.81413 0.75390 0.53922 0.93526 0.91882 0.75241 0.12897 -0.01184 0.24430 0.51392 0.24812 0.51301 0.22440 0.51800 0.24417 0.51746 0.22650 0.51565 0.24722 0.51415 0.24923 0.51643 0.24564 0.51968 0.25643 0.51262 0.24174 0.50793 0.25732 0.50802 0.25911 0.51655 0.23853 0.48698 0.16808 0.48753 0.17191 0.51598 0.25464 0.51595 0.25312 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 -0.442494 -0.437496 0.300802 -0.315935 0.271878 0.430686 0.274732 -0.188206 -0.645918 -0.668786 0.162063 0.331211 -0.387602 0.461450 -0.231183 -0.771563 -0.355903 -0.852872 -0.457257 -0.262004 -0.249565 0.237960 0.262590 0.237828 0.256032 0.237129 0.236611 0.237929 0.223892 0.245643 0.234749 0.232871 0.244920 0.344932 0.340564 0.229379 0.230931 0.00000 1.27048028e+00 8.89329794e-01 1.14650592e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2292 2.2605 0.0291 3.9419 -125.5618 -109.2924 -129.0956 -10.8428 -0.0365 1.9686 -4.2452 12.0242 -7.7790 -10.8428 -0.0365 1.9686 125.2124 11.3477 -1.4310 35.3359 53.5140 -2.6192 3.4827 5.0922 -6.3131 -10.0096 -6533.0492 -2036.9711 -350.7628 -329.7201 93.7778 -122.5333 16.1754 -34.6725 41.6719 -1452.2990 -1379.0936 -464.3717 39.6525 21.6281 -39.2469 0 -882.9173489 6.496E-9 2.678E-5 -3.1562049,8.9396898,-5.7834849,-8.0613822,-0.0271073,1.4636136 C01 [X(C19H16O2)] 1.2704803 0.8893298 0.0114651 @ -0.000029971 -0.000028449 -0.000099780 -0.000014374 -0.000007425 0.000048764 0.000017025 -0.000065274 -0.000019592 0.000028241 0.000054205 0.000162477 0.000030201 0.000046955 -0.000003582 -0.000002464 0.000025728 -0.000005170 0.000050285 -0.000044135 0.000005422 0.000024352 0.000014798 -0.000102202 -0.000024305 0.000003122 0.000013012 -0.000029770 0.000014242 0.000004104 -0.000016429 0.000009369 -0.000006144 -0.000052543 -0.000005956 -0.000001323 -0.000000151 0.000014787 0.000009602 -0.000019724 0.000007328 0.000000020 -0.000006600 -0.000026262 0.000013929 0.000029597 -0.000012491 0.000003248 -0.000001261 -0.000000353 0.000001997 0.000002700 -0.000008810 0.000001092 0.000003583 0.000007311 0.000001612 0.000000640 0.000006570 -0.000004211 -0.000002577 0.000002441 -0.000002822 -0.000007572 -0.000000677 -0.000032692 -0.000004772 -0.000000111 0.000009320 0.000003423 -0.000000551 -0.000010258 -0.000000716 -0.000008721 0.000000550 -0.000001272 -0.000007704 -0.000004452 0.000005960 0.000004425 0.000000243 -0.000004665 0.000000962 -0.000001383 -0.000001415 -0.000000514 -0.000000344 -0.000001359 0.000004577 0.000003122 0.000005020 -0.000000568 0.000004288 0.000006650 0.000000847 0.000003551 -0.000000779 -0.000003266 -0.000000578 0.000001273 0.000011627 0.000017902 0.000015671 -0.000010119 -0.000002700 0.000000594 0.000002865 -0.000003435 -0.000002495 -0.000000773 -0.000003586 260.20209999999986 AuxInfo=1/0/N:18,21,20,19,17,13,15,16,10,9,12,14,6,11,7,3,5,8,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s2s4;s3s5;s6s7;s5;s7;s6;s11;s8s13;s12s14;s11;s12;s14;s17;s19s20;s4;s8;s9;s10;s13;s15;s16;s17;s18;s18;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000152176 EM64L-G09RevD.01 2-Sep-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:18,21,20,19,17,13,15,16,10,9,12,14,6,11,7,3,5,8,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s2s4;s3s5;s6s7;s5;s7;s6;s11;s8s13;s12s14;s11;s12;s14;s17;s19s20;s4;s8;s9;s10;s13;s15;s16;s17;s18;s18;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23097.inp" -scrdir="/scratch/" chk=000152176-Freq.chk nprocshared=12 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 000152176 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| 0.000175 0.000046 0.012035 0.002934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.955304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.5121422810 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:18,21,20,19,17,13,15,16,10,9,12,14,6,11,7,3,5,8,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s2s4;s3s5;s6s7;s5;s7;s6;s11;s8s13;s12s14;s11;s12;s14;s17;s19s20;s4;s8;s9;s10;s13;s15;s16;s17;s18;s18;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675469 0.000000 2.468765 3.324261 0.000000 1.489959 2.501015 1.518845 0.000000 4.538879 5.517351 2.479055 3.868724 0.000000 3.285972 3.744661 1.437133 2.549873 2.877666 0.000000 5.015884 5.791440 2.858583 4.373619 1.446213 2.480235 0.000000 2.394430 1.487502 2.574000 1.544822 5.028450 2.944148 5.228143 0.000000 3.311241 4.357378 1.398765 2.540023 1.430094 2.452227 2.464497 3.834664 0.000000 4.476951 5.006451 2.446217 3.830074 2.475799 1.404948 1.428047 4.338069 2.807110 0.000000 5.662155 6.721578 3.822056 5.069608 1.463071 4.340654 2.518149 6.336247 2.532728 3.815325 0.000000 6.413838 7.168198 4.318192 5.832272 2.518577 3.811012 1.459697 6.649031 3.807495 2.512191 2.908659 0.000000 3.500059 3.395043 2.507483 2.902120 4.345714 1.469827 3.832873 2.516447 3.786400 2.514000 5.808378 5.025185 0.000000 6.902060 7.907624 4.975818 6.340784 2.497061 5.179615 2.872987 7.518609 3.824159 4.300890 1.441601 2.483127 6.617966 0.000000 3.145451 2.461322 2.903349 2.555867 5.182211 2.482369 4.955018 1.513493 4.294690 3.757690 6.614724 6.249998 1.366197 7.596791 0.000000 7.185009 8.063134 5.137432 6.621777 2.857107 4.931282 2.451177 7.613179 4.285851 3.760759 2.495302 1.385529 6.253797 1.443660 7.403015 0.000000 5.892681 7.028409 4.410288 5.354268 2.546839 5.270993 3.848949 6.737980 3.011526 5.021893 1.429689 4.336691 6.703609 2.461970 7.300151 3.786269 0.000000 7.262568 7.843387 5.251311 6.724101 3.909719 4.369798 2.585645 7.295510 5.049753 2.966107 4.425669 1.517057 5.261907 3.869858 6.596219 2.520460 5.853276 0.000000 8.072511 9.126257 6.266947 7.550939 3.808457 6.581699 4.302040 8.796325 5.014243 5.729978 2.483179 3.776356 8.030008 1.429186 8.970222 2.494331 2.823638 5.012387 0.000000 7.215699 8.361063 5.811443 6.730146 3.825421 6.632446 4.985485 8.122836 4.412757 6.265964 2.468311 5.165142 8.078111 2.837582 8.699833 4.281238 1.401693 6.640069 2.440775 0.000000 8.214542 9.331256 6.620356 7.723517 4.327013 7.203529 5.174091 9.065240 5.256134 6.570073 2.864672 4.943398 8.671166 2.461266 9.458919 3.778602 2.451968 6.288256 1.399568 1.424762 0.000000 2.131296 2.553121 2.171968 1.109011 4.120927 3.430805 4.904852 2.162316 2.700684 4.597737 5.106404 6.345134 3.900796 6.476324 3.462020 6.964522 5.113505 7.383668 7.563413 6.425795 7.550466 0.000000 2.406715 2.050594 3.457799 2.141926 5.924483 3.900736 6.191642 1.102195 4.655701 5.305615 7.187399 7.621676 3.352238 8.418690 2.169702 8.567514 7.476868 8.268459 9.665514 8.842305 9.858089 2.570634 0.000000 3.400843 4.544830 2.143975 2.718074 2.189770 3.435309 3.463004 4.143544 1.096005 3.902865 2.765627 4.701433 4.648359 4.194026 4.920123 4.949009 2.679977 6.035809 5.165819 4.028775 5.109741 2.455695 4.814291 0.000000 5.279129 5.619073 3.436477 4.702404 3.466680 2.156631 2.181894 4.961651 3.902289 1.095313 4.695622 2.726618 2.724190 4.934125 4.078544 4.102636 5.986357 2.568953 6.339582 7.163790 7.320233 5.546326 5.905229 4.997939 0.000000 4.463128 4.303607 3.482722 3.991336 4.965831 2.204068 4.158756 3.516556 4.651780 2.733575 6.406924 5.117396 1.097559 7.028187 2.140788 6.445677 7.441393 5.029588 8.457075 8.778757 9.235454 4.997974 4.261863 5.595699 2.485340 0.000000 3.952546 2.923379 3.998578 3.530506 6.252012 3.481328 5.931573 2.237027 5.389651 4.651534 7.692484 7.159102 2.146554 8.637327 1.095336 8.367486 8.393636 7.351417 10.023472 9.792810 10.541619 4.365180 2.507380 5.997072 4.788203 2.483659 0.000000 8.242494 9.096948 6.210574 7.703414 3.954255 5.911068 3.451539 8.658949 5.383183 4.656540 3.474191 2.149669 7.169763 2.183012 8.370746 1.097357 4.643354 2.717997 2.693474 4.888621 4.089358 8.060423 9.622038 6.029270 4.815632 7.253074 9.299007 0.000000 5.242806 6.392570 4.038207 4.714665 2.798288 5.136082 4.232341 6.134525 2.701740 5.184527 2.194115 5.009384 6.485681 3.461847 6.889522 4.682494 1.094311 6.512196 3.917604 2.150855 3.433691 4.312563 6.782300 2.006234 6.230463 7.339923 7.974090 5.616614 0.000000 8.284526 8.900009 6.274068 7.764728 4.686816 5.457674 3.501164 8.382098 5.941855 4.052811 4.919635 2.168542 6.362726 4.058821 7.698032 2.615413 6.307966 1.102563 4.955351 6.896279 6.319148 8.381115 9.358030 6.866015 3.659943 6.099378 8.444679 2.342458 7.091286 0.000000 7.014588 7.918072 5.279724 6.669700 4.270284 4.276030 2.906480 7.192905 5.259428 2.952949 4.946377 2.183773 5.011136 4.528732 6.370363 3.262247 6.357564 1.106780 5.703635 7.216810 6.940307 7.449734 8.088636 6.281028 2.381598 4.663639 7.062371 3.495564 6.937468 1.784018 0.000000 7.427934 7.500220 5.303206 6.731489 4.277081 4.286450 2.913561 7.098322 5.274202 2.956461 4.946201 2.183984 4.992640 4.524098 6.305303 3.257077 6.356044 1.106933 5.695805 7.212064 6.933023 7.396064 8.113197 6.295664 2.361098 4.663138 6.977779 3.486739 6.937147 1.783660 1.780374 0.000000 9.010910 10.031710 7.154367 8.499159 4.675439 7.316875 4.914906 9.694031 5.968570 6.322652 3.469494 4.087938 8.730777 2.180086 9.755587 2.704415 3.920121 5.075755 1.096524 3.439924 2.170292 8.572957 10.591089 6.206375 6.785811 9.051461 10.782372 2.437949 5.014126 4.778253 5.800225 5.790105 0.000000 0.991198 4.465533 2.505908 2.033371 4.087983 3.407019 4.674988 3.252281 2.979507 4.370368 5.077988 6.003523 3.944172 6.295814 3.884281 6.654107 5.266535 6.945582 7.403931 6.539864 7.515418 2.531461 3.386852 3.013928 5.234989 4.855324 4.764779 7.696216 4.665350 7.909847 6.695107 7.251204 8.340164 0.000000 4.177577 0.992357 3.195334 2.838605 5.139563 3.405212 5.287608 2.029547 4.161151 4.508310 6.348558 6.587662 3.143567 7.434485 2.535592 7.501243 6.777717 7.203583 8.669286 8.096723 8.964749 2.971859 2.867732 4.495347 5.062471 3.965419 3.067432 8.497393 6.262368 8.237529 7.364753 6.772738 9.522944 4.856495 0.000000 7.622168 8.778692 6.447233 7.181625 4.710333 7.411348 5.964468 8.599082 5.065249 7.182673 3.457173 6.237562 8.823532 3.933014 9.324281 5.376668 2.166338 7.722670 3.431564 1.095433 2.186770 6.734512 9.237269 4.474291 8.126832 9.594995 10.413284 5.965909 2.469079 7.991689 8.281559 8.276415 4.344223 6.949951 8.592736 0.000000 9.236077 10.362211 7.701772 8.770675 5.422296 8.298657 6.240645 10.126270 6.328680 7.646436 3.959932 5.910430 9.766228 3.455546 10.548449 4.662846 3.441296 7.182323 2.170514 2.188572 1.095292 8.550509 10.902496 6.120738 8.368173 10.323313 11.632250 4.786010 4.330339 7.097552 7.851458 7.842681 2.507655 8.515036 9.999276 2.516972 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:18,21,20,19,17,13,15,16,10,9,12,14,6,11,7,3,5,8,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s2s4;s3s5;s6s7;s5;s7;s6;s11;s8s13;s12s14;s11;s12;s14;s17;s19s20;s4;s8;s9;s10;s13;s15;s16;s17;s18;s18;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5885094 0.1903327 0.1534847 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= 11066 LenP2D= 35929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.48D-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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.625130174137 -882.710127442677 -0.084997268540 -882.880678882447 -0.170551439770 -882.905580832043 -0.024901949596 -882.914379634637 -0.008798802594 -882.917051322719 -0.002671688082 -882.917087616386 -0.000036293667 -882.917104325859 -0.000016709473 -882.917353650117 -0.000249324258 -882.917353535000 0.000000115117 -882.917354055620 -0.000000520620 -882.917354293614 -0.000000237995 -882.917354317019 -0.000000023404 -882.917354318470 -0.000000001452 -882.917354318580 -0.000000000109 -882.917354318615 -0.000000000035 -882.917354319 16 8.784612112075e+02 -5.127977754520e+03 1.830087046713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439656310. IVT= 199072 IEndB= 199072 NGot= 2818572288 MDV= 2386090311 LenX= 2386090311 LenY= 2386031306 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468225. 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= 1.26D+03 2.53D+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= 1.90D+02 1.74D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.46D+00 1.12D-01. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.51D-04 1.57D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.78D-08 2.21D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.32D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.809 20.171 236.521 3.131 2.377 106.493 764.029 34.742 502.782 9.793 10.669 177.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2843.400S Sat Sep 2 12:14:44 2017 -18.76065 -18.76039 -9.95574 -9.95374 -9.92814 -9.92580 -9.92567 -9.92497 -9.92460 -9.92243 -9.92205 -9.91721 -9.91601 -9.91422 -9.91300 -9.91261 -9.91247 -9.91144 -9.91106 -9.90952 -9.90075 -0.93150 -0.91955 -0.81305 -0.78689 -0.75842 -0.73513 -0.71034 -0.69695 -0.68911 -0.66386 -0.64982 -0.62692 -0.59162 -0.57499 -0.55616 -0.54636 -0.53616 -0.51051 -0.48308 -0.47354 -0.46067 -0.45282 -0.43660 -0.42227 -0.41546 -0.40689 -0.40169 -0.39382 -0.38638 -0.38572 -0.37817 -0.37544 -0.36624 -0.35962 -0.35223 -0.35089 -0.34654 -0.33238 -0.32315 -0.31825 -0.30365 -0.29392 -0.28926 -0.28913 -0.27517 -0.27208 -0.24521 -0.23712 -0.22532 -0.21961 -0.19867 -0.19863 -0.08632 -0.07829 -0.05096 -0.02914 0.00104 0.03134 0.04833 0.06379 0.07901 0.07989 0.08529 0.10091 0.10457 0.10916 0.11607 0.12174 0.12531 0.13053 0.13628 0.14048 0.14188 0.14784 0.15423 0.15960 0.16288 0.17953 0.18588 0.19431 0.19721 0.20272 0.20550 0.21615 0.22283 0.23260 0.23580 0.23794 0.25189 0.25589 0.26293 0.26681 0.27158 0.28206 0.28657 0.29318 0.29819 0.30123 0.30941 0.31355 0.31806 0.32257 0.33217 0.33501 0.33846 0.34379 0.34995 0.35905 0.36287 0.36652 0.37082 0.37242 0.37926 0.38051 0.38237 0.39101 0.39552 0.39992 0.40684 0.41480 0.41867 0.42301 0.42534 0.43560 0.44214 0.44879 0.46531 0.47117 0.48302 0.49080 0.49469 0.50079 0.50194 0.51665 0.53194 0.53984 0.55411 0.56159 0.56669 0.58567 0.59549 0.60028 0.61461 0.62449 0.63005 0.63285 0.64805 0.65996 0.66333 0.67259 0.68768 0.70607 0.71041 0.73902 0.78601 0.79295 0.80283 0.84634 0.84863 0.85861 0.88028 0.88867 0.90506 0.91427 0.92625 0.94875 0.95221 0.95872 0.97017 0.98695 0.99053 1.00187 1.01191 1.03117 1.04229 1.04684 1.06938 1.07514 1.08424 1.09436 1.11708 1.15715 1.16929 1.17540 1.19047 1.20038 1.20844 1.23842 1.24757 1.28172 1.31265 1.31663 1.33415 1.38633 1.40413 1.42505 1.44737 1.51010 1.68411 1.73458 22.25983 22.43611 22.48112 22.52017 22.56869 22.56949 22.59879 22.62739 22.63682 22.64907 22.65795 22.68728 22.71491 22.72838 22.76301 22.77313 22.78724 22.79924 22.82181 41.50583 41.51752 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 -0.442482 -0.437500 0.301079 -0.316024 0.271885 0.430544 0.274523 -0.188126 -0.645955 -0.668842 0.162097 0.331365 -0.387593 0.461552 -0.231185 -0.771633 -0.355898 -0.852867 -0.457300 -0.262031 -0.249564 0.237957 0.262587 0.237820 0.256033 0.237138 0.236613 0.237947 0.223888 0.245639 0.234740 0.232866 0.244923 0.344931 0.340560 0.229384 0.230925 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 -0.097551 -0.096940 0.301079 -0.078067 0.271885 0.430544 0.274523 0.074461 -0.408135 -0.412809 0.162097 0.331365 -0.150455 0.461552 0.005428 -0.533685 -0.132010 -0.139621 -0.212377 -0.032647 -0.018639 0.00000 -1.30178396e+00 8.42418231e-01 -2.73760012e-02 3.74808832e+02 2.01710188e+01 2.36520583e+02 3.13051856e+00 2.37668374e+00 1.06493446e+02 -4.9931 0.0003 0.0004 0.0007 2.1102 5.6585 46.1099 48.8815 81.9668 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 46.0462 48.8402 81.9648 109.1070 130.3862 143.1940 166.9838 205.8346 217.1633 223.5604 250.5012 263.1649 285.2690 311.9931 317.3625 333.0966 352.4398 370.3053 425.0081 431.8366 454.0803 467.1120 504.6195 531.8254 545.8594 554.9944 570.3380 590.2787 606.1991 636.1296 653.4408 706.0718 715.9729 746.9716 760.9313 771.9026 793.5381 818.1465 854.4184 865.3338 869.4160 883.4100 910.5709 919.5105 924.9568 937.7483 946.9509 959.1245 961.7428 982.7023 990.3934 1000.8353 1035.5950 1050.5242 1053.5535 1078.2381 1115.1082 1158.7799 1163.3082 1177.5342 1188.3287 1202.7124 1218.7139 1223.0628 1249.4661 1275.8320 1277.9819 1293.3031 1311.7780 1328.1371 1337.7001 1348.4058 1365.3032 1390.7268 1398.9841 1404.9080 1412.5761 1433.8098 1445.2911 1465.4014 1472.7897 1483.2630 1498.8168 1525.4809 1574.0504 1609.3363 1622.1158 1626.5950 1640.9124 2971.8118 2984.7322 3046.0929 3071.5793 3086.6736 3113.4630 3117.1086 3122.5555 3127.9685 3135.4205 3141.4848 3150.6562 3154.7170 3165.7179 3541.9084 3559.2759 5.5863 4.9378 4.4032 4.0871 5.9128 4.1941 4.3431 1.1928 3.3687 1.1555 3.3417 3.6704 3.8791 2.1952 1.4378 4.1453 4.6643 4.6213 3.3074 5.3992 3.3642 4.7915 4.1879 4.0461 3.8968 4.0949 4.6464 3.5767 5.4647 5.7638 5.0922 4.0948 5.7355 3.2616 1.3056 3.0218 2.2414 1.9172 4.1261 2.6476 1.5319 4.2129 1.5807 1.5660 2.4606 4.4162 4.4702 4.4397 1.4717 1.3316 1.3498 1.9278 2.5223 2.0864 1.6056 2.2321 2.0528 1.4887 1.3804 1.0877 1.2445 1.3260 1.5106 1.4183 2.0650 1.3342 2.6295 1.4214 1.8079 2.6002 1.7345 1.2109 2.4199 2.1145 1.6561 2.3894 3.4468 3.0619 2.6956 3.5317 1.0459 1.2825 3.1474 4.0566 7.7702 5.8031 6.7932 6.4380 7.0362 1.0381 1.0851 1.0972 1.0854 1.0979 1.0874 1.0913 1.0867 1.0898 1.0885 1.0905 1.0931 1.0975 1.0999 1.0664 1.0665 0.0070 0.0069 0.0174 0.0287 0.0592 0.0507 0.0714 0.0298 0.0936 0.0340 0.1235 0.1498 0.1860 0.1259 0.0853 0.2710 0.3414 0.3734 0.3520 0.5932 0.4087 0.6160 0.6283 0.6743 0.6841 0.7431 0.8905 0.7343 1.1832 1.3742 1.2810 1.2028 1.7323 1.0722 0.4454 1.0608 0.8316 0.7561 1.7747 1.1681 0.6822 1.9371 0.7722 0.7801 1.2403 2.2881 2.3617 2.4063 0.8020 0.7576 0.7801 1.1377 1.5938 1.3566 1.0500 1.5289 1.5040 1.1777 1.1006 0.8886 1.0354 1.1301 1.3219 1.2500 1.8994 1.2795 2.5303 1.4008 1.8329 2.7024 1.8287 1.2972 2.6577 2.4096 1.9097 2.7787 4.0522 3.7087 3.3176 4.4684 1.3366 1.6624 4.1658 5.5620 11.3428 8.8553 10.5314 10.0360 11.1624 5.4015 5.6953 5.9982 6.0335 6.1630 6.2106 6.2475 6.2426 6.2824 6.3045 6.3408 6.3934 6.4352 6.4947 7.8818 7.9605 0.3138 0.7908 1.3560 3.4470 0.6822 0.2088 0.8414 0.7085 3.1988 105.3796 14.3269 0.1355 0.8379 35.0612 66.6673 0.3915 15.3157 5.5334 8.5039 1.7125 1.7410 1.8958 0.3390 3.1487 2.2887 0.9668 5.9364 7.5236 5.8118 3.7849 1.1723 6.3509 0.6430 14.1747 53.7710 21.5760 7.9221 7.9341 5.0833 110.6734 1.3910 8.7875 11.6045 49.9865 10.2584 41.1711 15.5446 48.5687 15.9841 2.5683 0.2775 2.7329 18.8197 8.2987 7.0151 0.8536 0.9962 31.2727 4.6548 3.7308 31.5128 28.9540 22.5406 4.1672 10.9349 4.9002 7.2059 0.6439 6.4087 10.2384 6.1820 51.9010 9.5373 5.4294 15.3732 5.7247 9.0752 4.7742 6.3200 13.0825 14.7721 4.9757 19.9512 1.4583 1.8225 4.0067 7.6101 4.9024 2.4355 34.0545 34.6554 18.4960 13.2349 18.9295 9.8825 13.6824 9.9106 12.2450 2.0271 10.5846 32.4192 27.1987 36.4911 11.8500 6.9382 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 -0.20 -0.11 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