Gaussian 09 GINC-KIMIK2104 CBGUSER 000017255 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25791.inp" -scrdir="/scratch/" chk=000017255.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017255 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 2 3 5 4 10 8 9 11 13 6 20 7 15 8 16 21 11 22 12 23 24 14 18 14 25 26 17 27 19 28 19 32 29 30 31 33 1.441 1.4164 1.4186 1.4194 1.4177 1.4059 1.3976 1.3966 1.4055 1.4081 1.0885 1.4065 1.4057 1.4013 1.4054 1.0906 1.3907 1.0885 1.3977 1.0875 1.0885 1.386 1.4918 1.3913 1.0887 1.0865 1.3952 1.0881 1.3947 1.0881 1.3909 1.0859 1.0953 1.0947 1.0953 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 1 4 1 1 8 2 2 11 1 1 6 5 5 7 6 6 8 3 3 7 3 3 11 2 2 12 4 4 9 10 10 14 4 4 14 12 12 13 6 6 17 7 7 19 15 15 19 12 12 12 29 29 30 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 18 18 18 19 19 19 3 5 5 4 10 10 8 9 9 11 13 13 6 20 20 7 15 15 8 16 16 7 21 21 11 22 22 12 23 23 9 24 24 14 18 18 14 25 25 13 26 26 17 27 27 19 28 28 19 32 32 29 30 31 30 31 31 17 33 33 119.1868 124.1739 116.6393 119.2136 124.2035 116.5829 120.6616 119.9371 119.4013 119.9151 120.6419 119.4429 122.9211 119.8805 117.1984 119.1673 121.6606 119.1721 118.9079 119.4578 121.6344 121.703 119.3367 118.9604 120.9376 120.6863 118.3762 122.2153 120.4893 117.2953 120.8098 120.7273 118.4629 119.9793 119.9613 120.0594 121.0207 120.5304 118.4489 119.5598 121.0563 119.3838 120.8084 120.4844 118.7072 120.7071 120.5199 118.773 119.943 119.99 120.067 111.5869 110.0766 110.7362 108.348 107.0704 108.921 119.9117 120.0166 120.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 10 10 1 1 4 4 1 1 9 9 1 1 8 8 2 2 13 13 2 2 11 11 1 1 20 20 5 5 15 15 5 5 7 7 6 6 16 16 6 6 8 8 3 3 22 22 2 2 23 23 10 10 18 18 10 10 10 14 14 14 4 4 25 25 6 6 27 27 7 7 28 28 15 15 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 4 10 4 10 8 9 8 9 6 20 6 20 11 13 11 13 12 23 12 23 7 21 7 21 11 22 11 22 9 24 9 24 14 25 14 25 7 15 7 15 8 16 8 16 17 27 17 27 3 21 3 21 19 28 19 28 4 24 4 24 14 18 14 18 13 26 13 26 29 30 31 29 30 31 12 26 12 26 19 32 19 32 17 33 17 33 16 33 16 33 0.0044 179.9995 179.9946 -0.0103 179.9954 -0.0046 0.0045 -179.9955 -179.9951 0.0038 -0.0046 179.9942 -0.0046 -179.9951 180.0 0.0095 179.9951 -0.1236 -0.0097 179.8716 -0.0048 180.0 179.9952 0.0 0.0048 180.0 -179.9952 0.0 0.0048 -179.9878 179.9954 0.0029 -0.0049 -179.9756 -179.9955 0.0339 0.0048 -179.9952 -179.9941 0.0059 -0.0047 180.0 179.9953 0.0 -179.9857 0.0 0.0143 180.0 0.0048 180.0 -180.0 -0.0048 0.0 179.9939 -179.9952 -0.0013 -0.0049 179.9878 179.9998 -0.0075 0.0051 179.9783 -179.8798 0.0934 0.0 179.8858 -179.9731 -0.0873 161.2014 -78.4643 42.0349 -18.8254 101.5088 -137.992 -0.0001 -179.8878 179.9712 0.0835 -0.0287 179.9937 179.9854 0.0078 -0.0143 -179.9939 179.9918 0.0121 0.0284 -179.9919 -179.9939 -0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9050 LenP2D= 29979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.01534 0.01670 0.01777 0.01826 0.01884 0.01914 0.01931 0.01950 0.01998 0.02004 0.02011 0.02028 0.02031 0.02046 0.02072 0.02085 0.02085 0.02090 0.02112 0.02132 0.02163 0.02170 0.02174 0.02185 0.02188 0.02210 0.02316 0.06821 0.07246 0.12517 0.15138 0.15859 0.15941 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16089 0.16181 0.16334 0.20556 0.22002 0.22386 0.22464 0.22723 0.23488 0.23893 0.24271 0.24574 0.24893 0.24975 0.25178 0.26501 0.33531 0.34160 0.34275 0.34384 0.34478 0.34843 0.34972 0.34985 0.35020 0.35035 0.35064 0.35191 0.35281 0.35286 0.35453 0.35831 0.37343 0.38020 0.39812 0.40462 0.41296 0.41619 0.42469 0.43257 0.44272 0.44429 0.44916 0.44977 0.45182 0.45476 0.45760 0.45842 0.46433 0.46894 0.47600 0.50751 RFO step: Lambda=-4.30100352D-08. 1 2 3 0.00116047 0.00000212 0.00000000 0.00000199 0.00000011 0.00000011 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 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 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 2.78390 2.75688 2.66588 2.72022 2.69681 2.66799 2.74028 2.74068 2.69643 2.68784 2.06981 2.74889 2.71868 2.68208 2.71860 2.07404 2.60384 2.07183 2.65945 2.06974 2.07218 2.69930 2.86933 2.64391 2.07258 2.07269 2.63361 2.07257 2.63315 2.07240 2.71541 2.07029 2.09105 2.09118 2.08509 2.07034 2.07560 2.14733 2.06025 2.07879 2.14345 2.06095 2.09279 2.08645 2.10395 2.09597 2.08252 2.10470 2.13635 2.09791 2.04892 2.08154 2.12913 2.07252 2.06741 2.07691 2.13887 2.12803 2.07565 2.07951 2.11426 2.06325 2.10568 2.13742 2.08842 2.05735 2.11531 2.06321 2.10466 2.06856 2.11772 2.09690 2.11426 2.07196 2.09697 2.10266 2.08331 2.09721 2.10932 2.07352 2.10034 2.10761 2.07318 2.10239 2.10036 2.09847 2.08436 1.94210 1.94170 1.94831 1.86714 1.88067 1.88035 2.09964 2.09906 2.08448 -0.00052 3.14107 3.14108 -0.00052 -3.14149 0.00024 0.00010 -3.14135 3.14155 -0.00034 -0.00004 3.14125 0.00040 -3.14121 -3.14119 0.00039 3.14137 -0.00023 -0.00023 3.14136 -0.00005 3.14157 3.14140 -0.00016 0.00017 -3.14143 -3.14128 0.00030 0.00001 3.14146 -3.14157 -0.00011 -0.00012 3.14123 3.14145 -0.00038 -0.00007 3.14151 -3.14137 0.00021 0.00013 -3.14154 -3.14146 0.00006 3.14154 -0.00005 -0.00005 3.14154 -0.00007 3.14150 -3.14158 -0.00001 -0.00003 3.14152 3.14149 -0.00015 -0.00030 3.14144 3.14131 -0.00014 -0.00021 3.14043 3.14139 -0.00115 0.00049 -3.14123 -3.14017 0.00131 2.10176 -2.10120 -0.00006 -1.04080 1.03942 3.14056 -0.00032 3.14139 3.14151 0.00004 0.00002 -3.14158 -3.14157 0.00001 -0.00001 3.14159 -3.14156 0.00004 0.00001 -3.14159 -3.14157 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 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 0.00001 -0.00008 0.00005 -0.00003 0.00001 0.00004 0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00010 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00010 0.00006 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 -0.00009 0.00004 0.00004 -0.00008 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00004 0.00005 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00008 0.00005 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00006 -0.00013 0.00017 0.00004 0.00013 -0.00024 0.00003 0.00000 0.00006 -0.00006 0.00007 -0.00019 0.00011 -0.00015 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 -0.00011 0.00003 -0.00007 -0.00010 -0.00016 0.00014 0.00008 -0.00003 0.00018 -0.00028 -0.00007 0.00005 0.00007 0.00002 0.00004 -0.00008 -0.00008 -0.00005 -0.00004 0.00005 0.00013 0.00011 0.00019 0.00003 0.00012 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0.00002 -0.00004 0.00002 0.00003 0.00009 -0.00012 -0.00002 -0.00005 0.00007 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00007 0.00006 -0.00009 0.00008 -0.00001 0.00002 -0.00009 0.00010 0.00001 -0.00006 0.00006 0.00010 0.00037 0.00000 0.00028 0.00003 -0.00008 0.00012 0.00001 -0.00011 0.00020 -0.00021 0.00011 -0.00004 -0.00013 -0.00030 -0.00040 0.00018 -0.00020 0.00045 0.00008 -0.00002 -0.00010 0.00009 0.00001 0.00000 0.00000 -0.00012 -0.00011 -0.00005 -0.00006 0.00005 0.00004 0.00005 0.00029 -0.00005 0.00019 0.00018 0.00018 -0.00013 -0.00013 -0.00007 -0.00004 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00007 -0.00003 0.00005 0.00003 0.00000 0.00006 0.00002 0.00007 0.00008 0.00006 0.00007 -0.00015 0.00012 0.00022 0.00049 -0.00022 -0.00012 -0.00048 -0.00039 -0.00362 -0.00361 -0.00343 -0.00335 -0.00333 -0.00316 0.00027 0.00017 0.00002 -0.00007 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00005 0.00005 0.00006 -0.00003 0.00007 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00004 0.00004 -0.00002 0.00005 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00011 0.00012 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00015 0.00008 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00005 -0.00005 0.00002 0.00003 -0.00003 0.00011 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00008 0.00001 -0.00013 0.00012 -0.00004 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00001 -0.00001 0.00000 -0.00022 0.00025 0.00003 0.00014 -0.00033 0.00013 0.00001 0.00000 0.00000 0.00016 0.00019 0.00011 0.00013 0.00002 -0.00005 0.00008 0.00000 -0.00012 0.00009 -0.00018 0.00004 -0.00014 -0.00029 -0.00016 -0.00032 0.00015 -0.00002 0.00017 0.00001 0.00003 -0.00003 0.00011 0.00005 -0.00008 -0.00007 -0.00016 -0.00015 0.00000 0.00007 0.00016 0.00023 0.00008 0.00041 -0.00008 0.00025 0.00017 0.00018 -0.00004 -0.00003 -0.00005 -0.00002 -0.00007 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00008 -0.00002 0.00003 0.00000 0.00007 0.00004 0.00011 0.00004 0.00010 0.00003 0.00022 0.00134 0.00038 0.00151 -0.00046 -0.00042 -0.00158 -0.00153 -0.00505 -0.00486 -0.00450 -0.00391 -0.00371 -0.00335 0.00032 0.00027 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 2.78387 2.75684 2.66592 2.72028 2.69678 2.66805 2.74029 2.74070 2.69642 2.68786 2.06980 2.74884 2.71872 2.68212 2.71864 2.07402 2.60389 2.07182 2.65949 2.06977 2.07217 2.69928 2.86944 2.64402 2.07257 2.07266 2.63363 2.07256 2.63318 2.07239 2.71546 2.07030 2.09111 2.09103 2.08518 2.07034 2.07562 2.14730 2.06026 2.07876 2.14346 2.06096 2.09281 2.08648 2.10389 2.09598 2.08254 2.10467 2.13632 2.09789 2.04897 2.08156 2.12908 2.07254 2.06743 2.07694 2.13882 2.12798 2.07567 2.07954 2.11423 2.06336 2.10560 2.13741 2.08843 2.05735 2.11530 2.06330 2.10458 2.06857 2.11759 2.09703 2.11422 2.07200 2.09696 2.10267 2.08332 2.09719 2.10929 2.07359 2.10031 2.10758 2.07325 2.10235 2.10038 2.09846 2.08435 1.94188 1.94195 1.94834 1.86729 1.88034 1.88048 2.09965 2.09906 2.08448 -0.00036 3.14126 3.14118 -0.00039 -3.14147 0.00019 0.00018 -3.14135 3.14143 -0.00025 -0.00022 3.14129 0.00026 -3.14150 -3.14135 0.00007 3.14152 -0.00025 -0.00006 3.14136 -0.00002 3.14154 3.14151 -0.00012 0.00009 -3.14151 -3.14144 0.00015 0.00001 3.14153 -3.14141 0.00012 -0.00004 -3.14155 3.14137 -0.00013 0.00009 -3.14149 -3.14142 0.00019 0.00007 -3.14156 -3.14153 0.00003 3.14155 -0.00006 -0.00004 3.14154 -0.00011 3.14152 3.14152 -0.00003 0.00001 3.14153 3.14156 -0.00011 -0.00019 3.14147 3.14141 -0.00011 0.00001 -3.14141 -3.14141 0.00036 0.00002 3.14154 3.14144 -0.00022 2.09671 -2.10606 -0.00456 -1.04470 1.03571 3.13721 0.00000 -3.14152 3.14150 -0.00002 0.00001 -3.14157 -3.14157 0.00003 -0.00003 3.14156 -3.14155 0.00004 0.00002 -3.14157 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.007239 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152312e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 2 3 5 4 10 8 9 11 13 6 20 7 15 8 16 21 11 22 12 23 24 14 18 14 25 26 17 27 19 28 19 32 29 30 31 33 1.4732 1.4589 1.4107 1.4395 1.4271 1.4118 1.4501 1.4503 1.4269 1.4223 1.0953 1.4546 1.4387 1.4193 1.4386 1.0975 1.3779 1.0964 1.4073 1.0953 1.0965 1.4284 1.5184 1.3991 1.0968 1.0968 1.3936 1.0968 1.3934 1.0967 1.4369 1.0956 1.1065 1.1066 1.1034 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 4 1 1 8 2 2 11 1 1 6 5 5 7 6 6 8 3 3 7 3 3 11 2 2 12 4 4 9 10 10 14 4 4 14 12 12 13 6 6 17 7 7 19 15 15 19 12 12 12 29 29 30 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 18 18 18 19 19 19 3 5 5 4 10 10 8 9 9 11 13 13 6 20 20 7 15 15 8 16 16 7 21 21 11 22 22 12 23 23 9 24 24 14 18 18 14 25 25 13 26 26 17 27 27 19 28 28 19 32 32 29 30 31 30 31 31 17 33 33 118.923 123.0332 118.0438 119.1056 122.8106 118.0838 119.9081 119.5446 120.5473 120.0902 119.3194 120.5904 122.404 120.2016 117.3944 119.2635 121.9899 118.7466 118.4537 118.9982 122.5481 121.927 118.926 119.147 121.138 118.2156 120.6464 122.4651 119.6577 117.8772 121.1986 118.2134 120.588 118.52 121.3363 120.1438 121.1382 118.7145 120.1474 120.4735 119.3651 120.1613 120.8553 118.8039 120.3408 120.7573 118.7845 120.4582 120.3419 120.2332 119.4249 111.2743 111.251 111.63 106.9795 107.7544 107.736 120.3007 120.2672 119.4321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 10 10 1 1 4 4 1 1 9 9 1 1 8 8 2 2 13 13 2 2 11 11 1 1 20 20 5 5 15 15 5 5 7 7 6 6 16 16 6 6 8 8 3 3 22 22 2 2 23 23 10 10 18 18 10 10 10 14 14 14 4 4 25 25 6 6 27 27 7 7 28 28 15 15 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 4 10 4 10 8 9 8 9 6 20 6 20 11 13 11 13 12 23 12 23 7 21 7 21 11 22 11 22 9 24 9 24 14 25 14 25 7 15 7 15 8 16 8 16 17 27 17 27 3 21 3 21 19 28 19 28 4 24 4 24 14 18 14 18 13 26 13 26 29 30 31 29 30 31 12 26 12 26 19 32 19 32 17 33 17 33 16 33 16 -0.0296 179.97 179.9704 -0.03 -179.9943 0.0137 0.0057 -179.9863 179.9978 -0.0195 -0.0022 179.9804 0.0229 -179.9781 -179.9767 0.0223 179.9875 -0.0131 -0.0129 179.9865 -0.0027 179.9986 179.9892 -0.0094 0.0099 -179.991 -179.9821 0.017 0.0005 179.9924 -179.9984 -0.0066 -0.007 -180.0208 179.992 -0.0218 -0.0043 -180.0046 -179.9874 0.0123 0.0072 -179.9971 -179.9925 0.0032 179.9973 -0.0029 -0.0031 179.9968 -0.0038 179.9948 180.0007 -0.0007 -0.0015 179.9961 179.994 -0.0085 -0.0173 179.991 179.9836 -0.0081 -0.012 -180.0665 -180.0114 -0.0659 0.0278 180.0209 180.0817 0.0748 120.4222 -120.3899 -0.0036 -59.6333 59.5546 179.941 -0.0186 -180.0116 179.9954 0.0024 0.0011 -179.9995 -179.9988 0.0007 -0.0005 179.9999 -179.998 0.0024 0.0007 -179.9996 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441040 0.000000 1.416439 2.464479 0.000000 2.467378 1.419416 2.824549 0.000000 1.418630 2.526995 2.412618 3.795949 0.000000 2.483219 3.820568 2.820233 4.949186 1.408060 0.000000 2.864756 4.305212 2.451699 5.124984 2.427151 1.406456 0.000000 2.452318 3.759223 1.405887 4.230105 2.770089 2.418112 1.401315 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0.25168 1.17435 0.81392 0.75801 0.35516 0.92967 0.91933 0.75821 -0.26330 -0.14403 0.20586 1.17434 0.81393 0.75225 0.55073 0.92865 0.94502 0.75760 0.07686 0.20190 0.24882 1.17434 0.81398 0.75060 0.55057 0.94385 0.92992 0.76835 0.20354 0.09058 0.24490 1.17434 0.81397 0.75252 0.54122 0.93171 0.93956 0.76067 0.09483 0.19109 0.24875 1.17434 0.81396 0.75271 0.54046 0.92593 0.94580 0.76047 0.07214 0.20307 0.24770 1.17436 0.81410 0.75414 0.51716 0.93436 0.93690 0.75888 0.05141 0.06797 0.24560 1.17415 0.81427 0.72494 0.72006 0.92817 0.89725 0.93149 0.23032 0.17654 0.23072 1.17437 0.81410 0.75440 0.51880 0.94823 0.92383 0.75765 0.15550 -0.03993 0.24505 0.52230 0.24599 0.51935 0.23283 0.52057 0.23537 0.52290 0.24651 0.52017 0.23818 0.52036 0.23733 0.52115 0.23568 0.52076 0.23321 0.52049 0.23421 0.51459 0.26100 0.51203 0.24964 0.51349 0.25808 0.52065 0.24447 0.52066 0.24453 0.4798 0.4542 -0.0406 0.6619 -93.0423 -94.9313 -117.9961 1.5149 -0.1484 -0.0641 8.9476 7.0586 -16.0063 1.5149 -0.1484 -0.0641 -11.3538 -17.3101 -0.7150 -4.8431 -0.4830 -0.0553 0.8556 -1.3636 0.0466 -0.4034 -5493.3270 -1545.1072 -138.1313 -54.1857 4.3427 -66.4228 1.1271 -3.1213 -2.1807 -1175.4677 -1163.7677 -327.7154 -0.8939 -1.0132 1.1788 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 0 228.2032999999999 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473178 0.000000 1.458878 2.525356 0.000000 2.511052 1.439480 2.879000 0.000000 1.410721 2.534994 2.460416 3.822720 0.000000 2.482687 3.845812 2.860135 4.992964 1.422343 0.000000 2.890451 4.362926 2.475295 5.190299 2.482305 1.454649 0.000000 2.485072 3.818880 1.411838 4.290785 2.826159 2.469361 1.419298 0.000000 2.513446 2.886535 1.450092 2.464201 3.785852 4.310219 3.798151 2.485382 0.000000 2.546610 1.427090 3.853143 2.458218 3.015532 4.437861 5.299082 5.029368 4.312008 0.000000 2.883374 2.503768 2.463281 1.450303 4.292537 5.156629 4.938015 3.746014 1.377891 3.791632 0.000000 3.842952 2.484604 5.009387 2.861364 4.422785 5.845084 6.670159 6.286059 5.165772 1.407318 4.311649 0.000000 3.815373 2.473802 4.305838 1.426890 5.007202 6.280699 6.590329 5.717572 3.761186 2.810057 2.499128 2.454553 0.000000 4.328730 2.855829 5.176835 2.461325 5.248461 6.635467 7.216681 6.562254 4.924970 2.437317 3.784942 1.428408 1.399094 0.000000 3.802707 5.037069 4.298542 6.296471 2.502182 1.438662 2.489722 3.776795 5.748627 5.344998 6.570666 6.726270 7.509266 7.694463 0.000000 4.328590 5.801354 3.802066 6.599348 3.788513 2.492914 1.438619 2.506206 4.991388 6.704302 6.231895 8.087477 8.009364 8.655299 2.843973 0.000000 4.946122 6.283298 5.138655 7.456281 3.771400 2.463451 2.854110 4.272898 6.556049 6.703285 7.546404 8.094917 8.735814 9.014469 1.393644 2.454947 0.000000 5.096942 3.877398 6.381977 4.379704 5.379756 6.771594 7.784066 7.580525 6.656228 2.551197 5.829960 1.518382 3.841516 2.554236 7.418737 9.155653 8.812217 0.000000 5.160156 6.608187 4.937237 7.587681 4.279501 2.857379 2.462010 3.771780 6.235028 7.294685 7.400009 8.701685 8.957642 9.444663 2.455661 1.393404 1.436936 9.602293 0.000000 2.178157 2.779773 3.464307 4.205155 1.095296 2.157856 3.461209 3.921096 4.685057 2.699184 4.966402 4.047405 5.171557 5.115101 2.699852 4.648441 4.087765 4.737967 4.893532 0.000000 3.475773 4.690891 2.167217 4.910466 3.923658 3.465912 2.176323 1.097535 2.695157 5.986352 4.068774 7.175471 6.312663 7.299859 4.661669 2.739654 4.920237 8.530126 4.125944 5.018631 0.000000 3.495827 3.982826 2.192737 3.463289 4.650449 4.926583 4.114706 2.697600 1.096364 5.408358 2.154227 6.235438 4.651323 5.900074 6.338645 5.080578 6.963720 7.734936 6.421661 5.625033 2.441137 0.000000 2.782083 2.187008 4.226984 3.455614 2.696706 4.057542 5.159794 5.189706 4.978233 1.095257 4.684292 2.149781 3.905121 3.422029 4.711586 6.484750 6.102208 2.728959 6.875352 2.015989 6.231982 6.059708 0.000000 3.979740 3.482842 3.462359 2.193053 5.389084 6.227637 5.912960 4.636898 2.153766 4.649726 1.096550 4.922304 2.707554 4.103129 7.649846 7.143005 8.589915 6.415320 8.366720 6.046766 4.772909 2.494742 5.619939 0.000000 4.686469 3.461745 4.921704 2.177761 5.963452 7.169129 7.324625 6.309064 4.080821 3.906806 2.707088 3.449956 1.096759 2.168328 8.454933 8.709520 9.632579 4.721306 9.746714 6.213260 6.755189 4.784755 5.001880 2.451631 0.000000 5.425538 3.952644 6.243988 3.454387 6.323400 7.719262 8.313164 7.638440 5.892667 3.430288 4.666106 2.186298 2.168526 1.096819 8.747480 9.751773 10.081041 2.752021 10.536526 6.129119 8.345909 6.815226 4.323338 4.795997 2.500997 0.000000 4.139185 5.147680 4.934545 6.516144 2.731644 2.189313 3.480351 4.654498 6.364285 5.154974 7.011925 6.464304 7.597156 7.580708 1.096756 3.940729 2.165485 6.946688 3.453879 2.467554 5.615927 7.073874 4.343287 8.107540 8.609362 8.583362 0.000000 4.968444 6.414226 4.147863 7.024443 4.666925 3.482408 2.188986 2.740388 5.105927 7.453532 6.438143 8.801561 8.451069 9.233067 3.940636 1.096666 3.454029 9.960476 2.166441 5.606844 2.515390 4.956345 7.348772 7.239579 9.045079 10.321489 5.037391 0.000000 5.776926 4.527507 7.016005 4.888878 6.097539 7.480519 8.472611 8.234799 7.209485 3.285601 6.312882 2.179250 4.196089 2.873317 8.123412 9.844060 9.509906 1.106536 10.298652 5.468523 9.160690 8.267720 3.502031 6.812490 4.958490 2.805532 7.641209 10.635219 0.000000 5.776121 4.526551 7.014712 4.887401 6.097397 7.480343 8.471904 8.233624 7.207752 3.285215 6.311094 2.179011 4.194642 2.872464 8.123749 9.843397 9.510127 1.106606 10.298400 5.469087 9.159263 8.265777 3.502194 6.810487 4.956941 2.805077 7.642041 10.634262 1.778814 0.000000 5.071641 4.088919 6.465426 4.900579 5.057440 6.375176 7.531288 7.531150 6.968826 2.662837 6.328306 2.181296 4.634849 3.477660 6.830758 8.835952 8.216817 1.103384 9.131904 4.243113 8.547204 8.064493 2.375528 7.044373 5.604545 3.824886 6.234210 9.719966 1.785076 1.784923 0.000000 5.921719 7.196724 6.209833 8.429660 4.662141 3.458100 3.949550 5.368435 7.636440 7.477703 8.594401 8.840777 9.666644 9.849626 2.163339 3.438971 1.095551 9.423994 2.193583 4.793470 5.997985 8.058870 6.769521 9.649065 10.597866 10.894832 2.499294 4.349291 10.110732 10.111246 8.732872 0.000000 6.232994 7.688872 5.917076 8.632293 5.375028 3.952830 3.457280 4.665648 7.150679 8.390257 8.368741 9.797258 10.015434 10.531149 3.439625 2.163504 2.193681 10.689262 1.095574 5.969594 4.838078 7.228643 7.960965 9.299662 10.778827 11.624267 4.348664 2.501521 11.382268 11.382001 10.199635 2.513517 0.000000 0.8580996 0.2223931 0.1768160 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9017 LenP2D= 29785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 214 214 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -731.175363451385 -731.274233152745 -0.098869701360 -731.436702006335 -0.162468853589 -731.430654342629 0.006047663706 -731.442727338635 -0.012072996006 -731.443207507660 -0.000480169026 -731.443252887003 -0.000045379343 -731.443268975422 -0.000016088419 -731.443344836899 -0.000075861477 -731.443344948315 -0.000000111416 -731.443345066351 -0.000000118036 -731.443345251069 -0.000000184718 -731.443345260403 -0.000000009334 -731.443345261028 -0.000000000625 -731.443345261105 -0.000000000077 -731.443345261122 -0.000000000017 -731.443345261 16 7.288075876134e+02 -4.186486318218e+03 1.481980086001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88751839e-01 1.78702774e-01 -1.59739853e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015759592 0.030360669 0.000086708 0.010359231 0.016285151 -0.000602222 -0.028652778 -0.005645765 0.000013054 0.012883959 0.009063107 0.000107091 0.018692841 0.000096090 -0.000019316 0.019908029 0.016584653 -0.000018186 -0.001670645 -0.025413054 -0.000007057 0.002700992 -0.006190019 0.000007832 0.037697432 -0.028160934 -0.000014592 -0.007164806 -0.000148076 -0.000116898 -0.032154763 -0.035712497 0.000132154 -0.010024951 0.018185617 0.001891016 0.014408974 0.001303752 -0.000564699 0.011698263 -0.022875757 -0.000281316 -0.017944373 0.018395251 0.000037659 -0.026761036 -0.000228616 -0.000015709 0.014172249 0.027413508 -0.000041457 0.003443098 0.006888288 0.002937205 -0.008407573 -0.029822235 0.000036859 0.002370246 0.004616696 0.000005838 -0.000447353 -0.004242311 0.000000720 -0.004718137 -0.003447601 -0.000016295 -0.004382672 0.004181459 0.000396187 0.005340585 -0.002453275 -0.000003306 -0.000191294 -0.006514162 0.000110979 0.006234834 0.002372595 0.000319141 0.004284427 0.004426688 0.000000038 0.000266453 -0.006157228 -0.000000172 0.005741919 0.000142000 -0.000044127 0.000996167 0.006419011 -0.005700087 -0.002929193 0.006304971 0.001365019 -0.003615949 0.005457837 0.000003162 -0.006374583 -0.001485810 -0.000005226 0.037697432 0.011956470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.460557256727 -731.460580030648 -0.000022773922 -731.460579960596 0.000000070052 -731.460580052644 -0.000000092048 -731.460580055329 -0.000000002685 -731.460580056337 -0.000000001008 -731.460580056393 -0.000000000056 -731.460580056407 -0.000000000014 -731.460580056 8 7.275663606857e+02 -4.150150936519e+03 1.464546432330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17433 0.81371 0.74770 0.49180 0.91350 0.91627 0.77473 -0.10380 -0.17196 0.21988 1.17434 0.81373 0.75001 0.47670 0.90870 0.92139 0.77382 -0.09664 -0.13777 0.21677 1.17434 0.81378 0.75244 0.45616 0.92923 0.90972 0.76876 -0.13490 -0.35058 0.20796 1.17434 0.81383 0.75359 0.45494 0.92267 0.91375 0.77457 -0.17851 -0.27770 0.20964 1.17432 0.81385 0.74469 0.60266 0.92048 0.93925 0.76669 0.16681 0.23207 0.25476 1.17435 0.81377 0.75280 0.45400 0.92641 0.91203 0.76913 -0.13401 -0.29111 0.20707 1.17434 0.81378 0.75330 0.45662 0.92493 0.91577 0.76928 -0.10769 -0.30804 0.20580 1.17434 0.81386 0.74561 0.61618 0.92390 0.93357 0.76440 0.25154 0.22883 0.26089 1.17436 0.81397 0.74924 0.57089 0.93232 0.92392 0.76208 0.16659 0.15221 0.25357 1.17434 0.81389 0.74677 0.57844 0.92350 0.92721 0.77315 0.15666 0.22479 0.25468 1.17437 0.81396 0.74978 0.56722 0.94025 0.91726 0.75770 0.19124 0.11067 0.25386 1.17442 0.81396 0.75621 0.39745 0.91840 0.90148 0.75090 -0.22369 -0.15704 0.20907 1.17437 0.81397 0.75138 0.55999 0.91893 0.93945 0.75642 0.08718 0.19229 0.25368 1.17438 0.81403 0.74918 0.57002 0.93453 0.91625 0.76434 0.18523 0.02692 0.24884 1.17438 0.81400 0.75256 0.55112 0.92665 0.92767 0.75803 0.09882 0.18040 0.25295 1.17438 0.81400 0.75257 0.55193 0.91244 0.94186 0.75819 0.07933 0.18910 0.25191 1.17441 0.81413 0.75359 0.53487 0.92852 0.92134 0.75425 0.04516 0.07089 0.24944 1.17419 0.81431 0.72307 0.73362 0.92603 0.88122 0.92434 0.23594 0.17749 0.22802 1.17441 0.81414 0.75388 0.53593 0.94082 0.90934 0.75361 0.14857 -0.03661 0.24913 0.51877 0.25172 0.51573 0.23885 0.51628 0.24430 0.51969 0.25517 0.51594 0.24910 0.51640 0.24670 0.51600 0.25180 0.51652 0.24221 0.51612 0.24251 0.50765 0.26176 0.50762 0.26180 0.51173 0.26298 0.51613 0.25617 0.51609 0.25609 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.223858 0.198965 0.473102 0.438890 -0.615598 0.415567 0.401908 -0.713112 -0.499152 -0.573435 -0.476320 0.458853 -0.447665 -0.383709 -0.436567 -0.425693 -0.246615 -0.818234 -0.243214 0.229503 0.245413 0.239427 0.225138 0.234960 0.236905 0.232196 0.241270 0.241372 0.230586 0.230576 0.225296 0.227700 0.227829 0.00000 2.16531463e-01 1.78892906e-01 -4.75918133e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5504 0.4547 -0.0001 0.7139 -92.0846 -94.2252 -119.1702 1.8918 -0.1420 0.2005 9.7421 7.6014 -17.3435 1.8918 -0.1420 0.2005 -8.1896 -15.1824 0.0624 -3.7377 2.9021 0.1339 2.0107 -1.1023 -0.0589 -0.1056 -5551.5725 -1613.5674 -141.0994 -37.2768 11.5239 -62.6818 -4.3491 19.9155 -7.6710 -1188.4453 -1181.5945 -348.7779 0.2030 4.3268 2.6504 0 -731.4605801 8.955E-9 1.978E-5 7.2430155,5.6514835,-12.8944989,1.4065153,-0.1055632,0.1490601 C01 [X(C19H14)] 0.2165315 0.1788929 -0.0000476 @ 0.000018692 -0.000030838 -0.000009790 -0.000022640 0.000033455 0.000014085 0.000037839 0.000035339 0.000005221 0.000006373 -0.000004945 0.000000199 -0.000004043 0.000033947 0.000009975 -0.000007930 -0.000039680 -0.000003081 0.000021353 0.000042002 0.000000877 -0.000033965 -0.000033473 -0.000001326 -0.000048503 -0.000015191 -0.000000679 -0.000008597 -0.000006862 0.000014556 0.000038809 -0.000003090 -0.000006889 0.000025311 -0.000043850 -0.000056309 -0.000014040 -0.000062019 0.000028874 0.000018532 0.000031824 0.000000369 0.000016929 0.000027932 -0.000002788 -0.000007956 -0.000024851 0.000000970 -0.000000793 0.000017724 0.000000910 0.000045429 0.000013707 -0.000023595 -0.000012542 -0.000005548 -0.000000685 0.000007155 -0.000001603 -0.000004592 0.000001042 0.000005700 -0.000000334 0.000010929 -0.000004078 0.000005078 -0.000008248 0.000009116 -0.000010237 -0.000014510 -0.000008193 0.000001034 -0.000001677 -0.000003563 -0.000006058 -0.000009918 -0.000004410 -0.000011678 -0.000004718 0.000003893 -0.000000310 -0.000007718 0.000007463 0.000000871 -0.000011586 0.000003685 0.000014933 -0.000021748 -0.000008776 0.000024429 -0.000006898 0.000024485 0.000017126 0.000001538 0.000006744 -0.000000727 -0.000001901 0.000003955 -0.000000429 228.2032999999999 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000017255 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30706.inp" -scrdir="/scratch/" chk=000017255-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 000017255 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000082 0.000021 0.005175 0.001160 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.600465e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.5776431970 218 512 218 64 64 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 33 33 33 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 0 228.2032999999999 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473179 0.000000 1.458878 2.525356 0.000000 2.511051 1.439480 2.878999 0.000000 1.410721 2.534994 2.460415 3.822720 0.000000 2.482687 3.845813 2.860135 4.992964 1.422344 0.000000 2.890450 4.362926 2.475295 5.190299 2.482305 1.454649 0.000000 2.485072 3.818880 1.411838 4.290785 2.826158 2.469361 1.419298 0.000000 2.513446 2.886535 1.450091 2.464200 3.785851 4.310218 3.798151 2.485382 0.000000 2.546610 1.427089 3.853142 2.458218 3.015532 4.437861 5.299081 5.029368 4.312008 0.000000 2.883374 2.503768 2.463281 1.450303 4.292537 5.156629 4.938015 3.746014 1.377891 3.791632 0.000000 3.842952 2.484604 5.009387 2.861365 4.422785 5.845084 6.670159 6.286059 5.165772 1.407318 4.311650 0.000000 3.815372 2.473801 4.305837 1.426889 5.007201 6.280699 6.590328 5.717571 3.761186 2.810057 2.499128 2.454553 0.000000 4.328730 2.855829 5.176835 2.461326 5.248461 6.635467 7.216680 6.562254 4.924970 2.437317 3.784942 1.428408 1.399094 0.000000 3.802708 5.037069 4.298542 6.296471 2.502183 1.438662 2.489721 3.776794 5.748626 5.344998 6.570666 6.726271 7.509266 7.694463 0.000000 4.328590 5.801354 3.802066 6.599347 3.788513 2.492914 1.438619 2.506206 4.991387 6.704301 6.231894 8.087477 8.009363 8.655299 2.843972 0.000000 4.946122 6.283298 5.138655 7.456281 3.771400 2.463450 2.854110 4.272898 6.556048 6.703285 7.546403 8.094917 8.735813 9.014469 1.393644 2.454946 0.000000 5.096942 3.877397 6.381977 4.379704 5.379756 6.771595 7.784065 7.580524 6.656228 2.551197 5.829960 1.518382 3.841516 2.554235 7.418737 9.155653 8.812217 0.000000 5.160156 6.608188 4.937237 7.587680 4.279501 2.857378 2.462010 3.771779 6.235028 7.294684 7.400008 8.701684 8.957641 9.444663 2.455660 1.393404 1.436935 9.602293 0.000000 2.178158 2.779773 3.464307 4.205156 1.095296 2.157856 3.461208 3.921096 4.685057 2.699184 4.966403 4.047406 5.171558 5.115101 2.699852 4.648440 4.087765 4.737967 4.893531 0.000000 3.475773 4.690891 2.167217 4.910465 3.923657 3.465911 2.176323 1.097535 2.695156 5.986352 4.068773 7.175471 6.312663 7.299858 4.661668 2.739654 4.920237 8.530126 4.125944 5.018631 0.000000 3.495827 3.982827 2.192737 3.463288 4.650448 4.926583 4.114706 2.697600 1.096365 5.408358 2.154226 6.235439 4.651322 5.900074 6.338645 5.080578 6.963720 7.734936 6.421661 5.625033 2.441137 0.000000 2.782083 2.187008 4.226984 3.455614 2.696707 4.057542 5.159794 5.189706 4.978233 1.095258 4.684292 2.149781 3.905121 3.422029 4.711587 6.484750 6.102208 2.728959 6.875352 2.015990 6.231981 6.059709 0.000000 3.979739 3.482842 3.462358 2.193052 5.389083 6.227637 5.912959 4.636898 2.153766 4.649726 1.096550 4.922304 2.707554 4.103129 7.649845 7.143005 8.589914 6.415319 8.366720 6.046766 4.772908 2.494741 5.619939 0.000000 4.686470 3.461745 4.921704 2.177762 5.963452 7.169130 7.324626 6.309065 4.080822 3.906807 2.707089 3.449957 1.096760 2.168329 8.454933 8.709520 9.632579 4.721306 9.746714 6.213261 6.755188 4.784755 5.001881 2.451631 0.000000 5.425538 3.952644 6.243988 3.454387 6.323400 7.719262 8.313164 7.638440 5.892667 3.430288 4.666107 2.186299 2.168526 1.096819 8.747480 9.751773 10.081041 2.752021 10.536526 6.129120 8.345909 6.815226 4.323338 4.795997 2.500997 0.000000 4.139185 5.147680 4.934545 6.516144 2.731644 2.189312 3.480351 4.654497 6.364284 5.154974 7.011924 6.464304 7.597155 7.580708 1.096756 3.940728 2.165484 6.946688 3.453879 2.467553 5.615926 7.073873 4.343287 8.107539 8.609362 8.583362 0.000000 4.968444 6.414227 4.147863 7.024443 4.666924 3.482407 2.188986 2.740388 5.105926 7.453532 6.438142 8.801561 8.451068 9.233067 3.940635 1.096666 3.454029 9.960476 2.166441 5.606844 2.515390 4.956345 7.348772 7.239579 9.045080 10.321489 5.037390 0.000000 5.776926 4.527507 7.016005 4.888879 6.097540 7.480520 8.472611 8.234799 7.209486 3.285602 6.312883 2.179250 4.196089 2.873317 8.123413 9.844060 9.509907 1.106537 10.298652 5.468524 9.160690 8.267720 3.502032 6.812491 4.958490 2.805532 7.641210 10.635219 0.000000 5.776121 4.526551 7.014711 4.887401 6.097397 7.480344 8.471904 8.233624 7.207752 3.285215 6.311094 2.179011 4.194642 2.872464 8.123749 9.843397 9.510127 1.106606 10.298400 5.469087 9.159263 8.265777 3.502194 6.810487 4.956942 2.805077 7.642041 10.634262 1.778814 0.000000 5.071641 4.088918 6.465425 4.900579 5.057440 6.375176 7.531287 7.531150 6.968825 2.662837 6.328306 2.181296 4.634848 3.477659 6.830758 8.835951 8.216816 1.103384 9.131904 4.243113 8.547203 8.064493 2.375528 7.044372 5.604545 3.824885 6.234210 9.719966 1.785076 1.784923 0.000000 5.921719 7.196724 6.209833 8.429660 4.662141 3.458100 3.949550 5.368434 7.636440 7.477703 8.594401 8.840777 9.666643 9.849626 2.163339 3.438971 1.095552 9.423994 2.193583 4.793469 5.997985 8.058871 6.769521 9.649064 10.597866 10.894832 2.499294 4.349291 10.110732 10.111246 8.732871 0.000000 6.232994 7.688872 5.917076 8.632292 5.375027 3.952829 3.457279 4.665647 7.150678 8.390256 8.368740 9.797257 10.015433 10.531149 3.439624 2.163504 2.193680 10.689262 1.095574 5.969593 4.838077 7.228643 7.960965 9.299661 10.778827 11.624267 4.348664 2.501520 11.382268 11.382001 10.199635 2.513517 0.000000 C19H14 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 0 228.2032999999999 AuxInfo=1/0/N:18,19,17,16,15,14,13,11,9,10,8,5,12,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s6;s3s7;s3;s2;s4s9;s10;s4;s12s13;s6;s7;s15;s12;s16s17;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8580998 0.2223931 0.1768160 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= 10153 NPrTT= 52444 LenC2= 9017 LenP2D= 29785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -731.219023336417 -731.308413583105 -0.089390246688 -731.454259990827 -0.145846407722 -731.447379322459 0.006880668368 -731.460098019397 -0.012718696938 -731.460395445725 -0.000297426328 -731.460410613952 -0.000015168227 -731.460420706081 -0.000010092129 -731.460594114731 -0.000173408650 -731.460594409845 -0.000000295114 -731.460594327554 0.000000082291 -731.460594562583 -0.000000235029 -731.460594576382 -0.000000013799 -731.460594577168 -0.000000000786 -731.460594577304 -0.000000000136 -731.460594577316 -0.000000000012 -731.460594577 16 7.275663004837e+02 -4.150151090647e+03 1.464546552389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.42D+03 2.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.93D+02 2.04D+00. 99 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 1.60D+00 1.21D-01. 99 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 5.95D-04 2.13D-03. 77 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 7.45D-08 2.33D-05. 15 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 8.73D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 2.58D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.082 10.136 228.013 -0.021 0.015 81.664 824.767 29.633 517.587 -0.084 0.066 125.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2438.900S 2017-04-22T19:55:56.000+02:00 -9.91927 -9.91781 -9.91712 -9.91693 -9.91689 -9.91625 -9.91415 -9.90761 -9.90736 -9.90652 -9.90642 -9.90563 -9.90538 -9.90527 -9.90504 -9.90471 -9.90365 -9.90229 -9.89380 -0.80464 -0.78544 -0.75675 -0.72710 -0.71053 -0.69141 -0.68561 -0.65772 -0.64393 -0.61721 -0.58300 -0.56237 -0.54718 -0.53255 -0.53098 -0.49503 -0.46364 -0.46066 -0.44399 -0.42651 -0.41316 -0.40798 -0.38934 -0.38716 -0.38338 -0.37548 -0.37521 -0.36478 -0.35892 -0.35560 -0.34262 -0.33927 -0.33317 -0.32844 -0.30953 -0.30104 -0.29672 -0.28931 -0.28203 -0.27355 -0.25546 -0.24032 -0.22051 -0.19932 -0.17761 -0.08623 -0.06322 -0.03645 -0.02381 -0.00353 0.02093 0.06205 0.08686 0.09492 0.09985 0.11300 0.11358 0.11477 0.11718 0.12979 0.13141 0.13852 0.13969 0.14891 0.15217 0.15714 0.16298 0.17869 0.18512 0.19607 0.20616 0.21450 0.22333 0.22503 0.22907 0.23707 0.24588 0.24748 0.25375 0.26068 0.26163 0.27113 0.27460 0.27895 0.28382 0.29599 0.30262 0.30293 0.31199 0.32739 0.32834 0.33532 0.34374 0.34399 0.34671 0.35625 0.36040 0.36436 0.36749 0.36841 0.37124 0.37603 0.38306 0.38995 0.39236 0.39439 0.40218 0.40273 0.40849 0.41223 0.41917 0.42442 0.43120 0.43346 0.43722 0.44802 0.47710 0.48100 0.48866 0.49637 0.50537 0.50596 0.50811 0.53939 0.54205 0.54886 0.56391 0.56500 0.56862 0.57824 0.60969 0.61548 0.61698 0.64106 0.64841 0.67055 0.67691 0.69403 0.71113 0.73485 0.75536 0.77638 0.79451 0.82081 0.84209 0.85553 0.89322 0.89805 0.90294 0.93743 0.94698 0.95995 0.96903 0.99136 0.99392 1.00606 1.01355 1.02488 1.04125 1.05464 1.06620 1.07363 1.10501 1.14423 1.15191 1.17228 1.18620 1.20133 1.21519 1.22390 1.25287 1.27579 1.27854 1.30581 1.32968 1.38990 1.41245 1.44383 1.46111 1.49674 22.25151 22.42931 22.48159 22.51861 22.56953 22.57504 22.59434 22.62594 22.64370 22.65574 22.68818 22.71260 22.72831 22.75403 22.76724 22.77878 22.78944 22.79753 22.82538 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.223827 0.199030 0.473034 0.438936 -0.615554 0.415591 0.401862 -0.713115 -0.499159 -0.573456 -0.476308 0.458806 -0.447674 -0.383697 -0.436560 -0.425675 -0.246627 -0.818209 -0.243216 0.229497 0.245410 0.239426 0.225139 0.234968 0.236905 0.232195 0.241267 0.241370 0.230584 0.230574 0.225298 0.227703 0.227830 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 C C C C C C C C C C C C C C C C C C C 0.223827 0.199030 0.473034 0.438936 -0.386057 0.415591 0.401862 -0.467705 -0.259733 -0.348317 -0.241340 0.458806 -0.210769 -0.151502 -0.195294 -0.184306 -0.018925 -0.131753 -0.015387 0.00000 2.20522371e-01 -1.73895736e-01 3.00299976e-04 3.98081980e+02 1.01358795e+01 2.28013286e+02 -2.05449627e-02 1.52282150e-02 8.16637962e+01 -6.6832 -0.0006 -0.0006 0.0003 4.8726 8.7716 56.8709 63.8567 67.1515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.8678 63.8506 67.1483 133.8093 135.1995 159.3095 230.8421 260.5553 288.2671 307.5831 314.7044 382.7400 405.5894 427.9525 430.1092 462.4785 471.2398 510.9977 529.3334 562.0620 572.8005 586.9232 621.2504 651.7282 691.6659 705.7976 734.3367 753.8702 775.3639 781.6715 801.2997 806.6801 829.6266 849.4741 860.5805 876.9016 899.6125 904.6420 911.0155 934.9761 963.9120 967.6770 982.6022 985.9308 989.5211 1017.4861 1028.3660 1048.2174 1100.9632 1137.8052 1163.1735 1172.2499 1193.7567 1200.0870 1223.0549 1235.1286 1247.9764 1281.2496 1288.0754 1302.4253 1327.9633 1386.0521 1391.9136 1398.8722 1414.1724 1418.2965 1437.0140 1446.9551 1452.6075 1469.4921 1472.9376 1485.0271 1516.3483 1550.3908 1566.9320 1596.8266 1625.0147 1628.2066 1639.8372 2974.0338 3051.3027 3083.1409 3115.5660 3116.2636 3118.1523 3118.6941 3123.5770 3129.1981 3139.1279 3141.6705 3142.3643 3143.9258 3161.5553 2.6683 1.4662 2.5969 4.3307 3.8126 4.1953 3.6895 3.8659 4.3207 3.6128 5.3399 4.2604 3.1426 2.9207 5.2863 4.2027 2.4693 6.0128 3.2275 3.3951 6.8697 3.1603 6.6221 6.5611 5.5960 2.8746 5.8525 1.2602 4.9763 2.5657 1.5094 1.7471 4.9983 1.4789 1.5139 4.2230 1.5762 1.6133 5.4329 2.0951 1.3738 1.3996 1.7973 1.4132 1.3718 2.2761 2.1200 1.5607 2.2618 1.5580 1.2554 1.0933 1.3176 1.8489 2.1311 1.7202 1.8859 2.2563 1.5602 2.0460 2.4211 3.0306 3.3821 1.3061 3.8577 2.3190 5.8481 3.5419 2.8731 1.0459 1.4410 2.0621 3.5783 5.4492 7.1415 5.6602 6.1627 6.7284 6.9019 1.0374 1.0975 1.0987 1.0877 1.0889 1.0865 1.0862 1.0888 1.0913 1.0942 1.0947 1.0942 1.0964 1.1003 0.0051 0.0035 0.0069 0.0457 0.0411 0.0627 0.1158 0.1546 0.2115 0.2014 0.3116 0.3677 0.3046 0.3152 0.5762 0.5296 0.3231 0.9251 0.5328 0.6319 1.3280 0.6414 1.5058 1.6419 1.5773 0.8437 1.8594 0.4220 1.7627 0.9237 0.5710 0.6698 2.0269 0.6288 0.6606 1.9132 0.7516 0.7779 2.6566 1.0791 0.7521 0.7721 1.0224 0.8094 0.7914 1.3884 1.3210 1.0104 1.6153 1.1884 1.0008 0.8852 1.1063 1.5689 1.8782 1.5461 1.7305 2.1823 1.5251 2.0449 2.5156 3.4304 3.8607 1.5058 4.5456 2.7485 7.1152 4.3692 3.5719 1.3306 1.8419 2.6794 4.8476 7.7174 10.3309 8.5035 9.5882 10.5095 10.9350 5.4059 6.0203 6.1532 6.2206 6.2302 6.2239 6.2247 6.2591 6.2962 6.3528 6.3659 6.3661 6.3851 6.4796 0.6836 0.6174 0.1684 0.2615 1.9583 0.4090 0.2089 1.5235 0.2327 0.1649 0.5589 0.3947 0.0127 5.5370 0.6389 0.3718 19.7177 0.0602 9.4546 0.4472 5.7180 6.8795 2.2063 3.4053 0.1774 2.7963 0.0292 63.3199 0.0438 0.5590 9.3596 0.0657 1.3904 33.8848 2.5385 4.2399 9.6071 76.5024 0.7589 3.6233 1.3550 15.9265 1.6275 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