Gaussian 09 GINC-KIMIK2074 CBGUSER 000278220 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31086.inp" -scrdir="/scratch/" chk=000278220.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278220 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 2 3 5 9 4 6 10 7 14 15 8 16 17 11 18 19 12 13 8 20 21 22 23 24 25 26 27 28 29 12 30 31 32 33 34 35 1.5752 1.5522 1.5499 1.5424 1.5558 1.5299 1.5408 1.532 1.1053 1.1076 1.5314 1.1054 1.1081 1.5328 1.1045 1.1077 1.3412 1.5003 1.5328 1.1072 1.1059 1.1068 1.1061 1.0935 1.0961 1.0941 1.0942 1.0945 1.096 1.4969 1.111 1.109 1.0889 1.0986 1.0972 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 14 2 2 2 8 8 16 1 1 1 11 11 18 2 2 12 3 3 3 8 8 20 4 4 4 7 7 22 1 1 1 24 24 25 2 2 2 27 27 28 5 5 5 12 12 30 6 6 11 6 6 6 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 3 5 9 5 9 9 4 6 10 6 10 10 7 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 12 13 13 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 11 32 32 33 34 35 34 35 35 110.5263 109.2634 111.0344 109.2063 107.722 109.0484 109.9971 110.4333 110.1484 106.2194 109.5471 110.4208 113.3868 109.4688 109.0221 109.7609 109.1845 105.7299 113.1093 109.4998 108.9174 109.7004 109.6075 105.739 112.3203 109.9495 109.2231 109.8805 109.4268 105.8296 122.9726 117.1157 119.8775 111.0597 110.0449 109.7859 109.8638 110.0531 105.9058 111.1367 109.9882 109.7326 109.8945 110.0157 105.9426 112.1475 111.0573 111.2761 107.3534 107.3761 107.394 111.7318 111.523 111.0617 107.5579 107.038 107.7042 113.0321 109.8975 109.5059 108.7583 109.7141 105.6675 124.5171 121.2803 114.1954 110.8063 112.4454 111.7277 107.092 107.479 107.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 5 5 5 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 1 4 4 4 6 6 6 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 13 13 2 2 2 12 12 12 3 3 3 20 20 20 21 21 21 5 5 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 4 6 10 4 6 10 4 6 10 7 14 15 7 14 15 7 14 15 11 18 19 11 18 19 11 18 19 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 12 30 31 12 30 31 12 30 31 11 32 11 32 33 34 35 33 34 35 4 22 23 4 22 23 4 22 23 6 32 6 32 6 32 52.2997 169.2214 -68.5494 -67.8959 49.0259 171.255 171.7861 -71.2921 50.9371 -54.0519 -176.9793 67.8051 66.1779 -56.7495 -171.9651 -175.5185 61.5541 -53.6615 -59.8897 177.4209 61.7062 179.1082 56.4188 -59.2959 61.6378 -61.0516 -176.7664 -69.9804 50.1372 169.7205 51.1691 171.2868 -69.1299 169.5742 -70.3082 49.2751 -54.7166 -177.3951 67.4194 -174.2398 63.0818 -52.1038 66.4933 -56.1852 -171.3707 -22.1076 160.025 97.1303 -80.7372 -144.1766 37.956 167.3133 -72.27 47.8739 46.1948 166.6115 -73.2446 -70.4503 49.9665 170.1104 55.1794 -66.6961 177.1179 177.9455 56.07 -60.116 -66.5869 171.5376 55.3517 56.1814 -65.7457 178.0876 178.7483 56.8211 -59.3455 -65.5677 172.5051 56.3385 40.1332 -81.5681 162.7802 162.8616 41.1603 -74.4914 -81.3462 156.9525 41.3008 2.5669 -178.4629 -179.6223 -0.652 -76.4988 163.6893 43.3236 105.5645 -14.2474 -134.6131 -54.9011 67.0805 -176.6425 67.0799 -170.9385 -54.6615 -176.6839 -54.7022 61.5748 -11.2126 169.7522 111.1276 -67.9076 -133.7435 47.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7326 LenP2D= 25461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00254 0.00333 0.00444 0.00491 0.00584 0.00824 0.01133 0.01426 0.01678 0.01785 0.02336 0.03102 0.03573 0.03679 0.04196 0.04345 0.04645 0.04692 0.04771 0.04926 0.05191 0.05260 0.05309 0.05437 0.05485 0.05620 0.05661 0.05860 0.05914 0.06127 0.06898 0.07075 0.07154 0.07752 0.07994 0.08022 0.08317 0.08506 0.08585 0.08731 0.09427 0.09575 0.09887 0.11457 0.12080 0.12317 0.13124 0.14716 0.15954 0.16000 0.16000 0.16000 0.16000 0.16016 0.16058 0.16146 0.16256 0.16623 0.18172 0.18857 0.21386 0.24693 0.25134 0.26351 0.26651 0.26983 0.28400 0.28407 0.28657 0.28732 0.29139 0.29372 0.30082 0.31913 0.32434 0.32699 0.32805 0.32852 0.32882 0.32907 0.32981 0.33021 0.33079 0.33135 0.33212 0.33297 0.33623 0.33813 0.33964 0.34060 0.34217 0.34281 0.34340 0.34359 0.34528 0.34847 0.36179 0.54523 RFO step: Lambda=-2.29342317D-07. 1 2 0.00094535 0.00000052 0.00000042 0.00000006 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.00437 2.95364 2.94758 2.93777 2.97618 2.92699 2.94710 2.91990 2.09652 2.09666 2.92088 2.09390 2.09313 2.91622 2.09508 2.08922 2.57695 2.87687 2.91862 2.09468 2.09323 2.09499 2.09352 2.08774 2.08644 2.09236 2.08818 2.08611 2.08555 2.86195 2.09968 2.09560 2.07951 2.09105 2.08649 2.09304 1.93846 1.90730 1.94407 1.90621 1.87486 1.89191 1.92126 1.93331 1.93081 1.87180 1.89445 1.91089 2.00283 1.88670 1.90527 1.92027 1.89224 1.85052 1.99061 1.89711 1.90195 1.91500 1.90059 1.85362 1.96141 1.90109 1.92011 1.92117 1.89784 1.85950 2.13966 2.05539 2.08747 1.92989 1.92421 1.91410 1.90948 1.92693 1.85799 1.93296 1.92296 1.90970 1.91183 1.92621 1.85883 1.94503 1.95487 1.91889 1.88163 1.87406 1.88650 1.93330 1.94732 1.94832 1.87867 1.87281 1.88008 1.94855 1.92593 1.92017 1.91037 1.91530 1.84047 2.18084 2.06844 2.03384 1.95489 1.93334 1.95075 1.87992 1.86172 1.87932 0.85679 2.92398 -1.23691 -1.24737 0.81982 2.94211 2.94591 -1.27009 0.85220 -0.90914 -3.05918 1.21855 1.19566 -0.95438 -2.95983 -3.03906 1.09409 -0.91136 -1.07805 3.07149 1.03928 3.08138 0.94773 -1.08447 1.04370 -1.08995 -3.12215 -1.21728 0.89235 2.99009 0.90914 3.01877 -1.16667 2.96691 -1.20665 0.89109 -0.92882 -3.07144 1.19878 -3.03345 1.10712 -0.90584 1.18677 -0.95585 -2.96881 -0.32705 2.85405 1.76991 -1.33217 -2.46101 0.72009 2.96669 -1.22387 0.88082 0.85699 2.94961 -1.22889 -1.18104 0.91159 3.01627 0.95783 -1.15599 3.08683 3.08978 0.97596 -1.06440 -1.17693 2.99243 0.95207 0.98835 -1.12962 3.11552 3.12118 1.00321 -1.03484 -1.14001 3.02521 0.98716 0.76596 -1.36268 2.89685 2.88819 0.75955 -1.26410 -1.36407 2.79048 0.76682 0.02709 -3.12647 3.12847 -0.02509 -1.14979 3.03409 0.93832 2.03009 -0.06922 -2.16498 -0.96331 1.16121 -3.08077 1.15923 -2.99944 -0.95823 -3.08475 -0.96023 1.08097 -0.23971 2.91364 1.89787 -1.23197 -2.37341 0.77994 0.00007 -0.00002 -0.00008 0.00001 0.00000 0.00009 -0.00002 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00005 0.00007 0.00005 0.00004 0.00006 0.00002 0.00001 0.00003 0.00006 0.00004 0.00006 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00006 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 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-0.00094 -0.00082 -0.00079 -0.00087 -0.00075 0.00010 0.00016 0.00016 0.00001 0.00007 0.00007 0.00028 0.00034 0.00033 -0.00032 -0.00041 -0.00052 -0.00067 -0.00076 -0.00087 -0.00052 -0.00061 -0.00073 -0.00035 -0.00059 0.00021 -0.00004 0.00146 0.00136 0.00154 0.00094 0.00084 0.00102 0.00045 0.00032 0.00030 0.00056 0.00044 0.00042 0.00044 0.00031 0.00029 0.00056 0.00080 0.00089 0.00113 0.00070 0.00094 0.00017 -0.00005 -0.00025 -0.00004 -0.00003 0.00024 -0.00013 0.00001 0.00010 0.00005 0.00002 0.00006 0.00001 -0.00004 0.00009 -0.00002 0.00001 -0.00004 0.00001 0.00006 0.00005 0.00000 0.00006 0.00010 0.00015 0.00016 0.00013 0.00012 0.00015 0.00010 0.00005 0.00007 0.00015 0.00013 0.00017 0.00010 -0.00008 -0.00025 0.00016 0.00006 0.00036 -0.00025 -0.00035 -0.00008 0.00010 0.00012 0.00010 0.00013 0.00005 -0.00023 0.00004 -0.00007 0.00012 0.00010 -0.00009 -0.00005 -0.00023 0.00010 0.00012 0.00017 -0.00002 -0.00022 0.00011 -0.00008 0.00004 0.00020 -0.00022 0.00021 0.00001 0.00024 -0.00002 -0.00010 -0.00012 -0.00001 0.00001 -0.00002 -0.00010 0.00010 0.00001 -0.00003 0.00005 0.00017 -0.00012 -0.00012 0.00015 -0.00006 -0.00001 -0.00016 0.00004 0.00012 -0.00007 0.00002 0.00005 0.00007 0.00031 -0.00007 -0.00015 -0.00017 0.00000 0.00005 0.00001 -0.00006 0.00008 -0.00020 0.00005 0.00007 -0.00004 0.00004 0.00079 0.00066 0.00084 0.00093 0.00080 0.00098 0.00130 0.00117 0.00135 -0.00007 0.00017 0.00015 -0.00039 -0.00016 -0.00017 -0.00045 -0.00022 -0.00023 -0.00044 -0.00017 -0.00034 -0.00022 0.00006 -0.00012 -0.00055 -0.00027 -0.00045 -0.00055 -0.00033 -0.00050 -0.00032 -0.00009 -0.00027 -0.00018 0.00005 -0.00013 -0.00092 -0.00095 -0.00100 -0.00069 -0.00072 -0.00077 -0.00096 -0.00099 -0.00104 -0.00040 -0.00054 -0.00080 -0.00095 -0.00055 -0.00070 -0.00174 -0.00191 -0.00173 -0.00142 -0.00159 -0.00142 -0.00169 -0.00186 -0.00169 -0.00061 -0.00059 -0.00053 -0.00092 -0.00091 -0.00085 -0.00079 -0.00077 -0.00071 0.00026 0.00033 0.00027 0.00021 0.00028 0.00022 0.00054 0.00061 0.00055 -0.00027 -0.00035 -0.00049 -0.00063 -0.00071 -0.00085 -0.00042 -0.00050 -0.00064 -0.00044 -0.00024 -0.00029 -0.00009 -0.00067 -0.00068 -0.00063 -0.00081 -0.00082 -0.00077 0.00054 0.00041 0.00045 0.00058 0.00045 0.00050 0.00051 0.00038 0.00043 0.00082 0.00062 0.00115 0.00096 0.00098 0.00078 3.00454 2.95359 2.94733 2.93773 2.97615 2.92723 2.94697 2.91991 2.09662 2.09671 2.92090 2.09395 2.09314 2.91618 2.09517 2.08920 2.57695 2.87683 2.91863 2.09475 2.09328 2.09499 2.09359 2.08785 2.08659 2.09252 2.08831 2.08623 2.08570 2.86205 2.09973 2.09567 2.07966 2.09118 2.08665 2.09315 1.93838 1.90705 1.94423 1.90628 1.87523 1.89167 1.92090 1.93323 1.93090 1.87192 1.89454 1.91102 2.00289 1.88647 1.90531 1.92020 1.89235 1.85062 1.99052 1.89706 1.90172 1.91509 1.90071 1.85380 1.96138 1.90087 1.92022 1.92109 1.89787 1.85970 2.13944 2.05560 2.08748 1.93013 1.92418 1.91400 1.90936 1.92692 1.85800 1.93293 1.92286 1.90980 1.91184 1.92617 1.85888 1.94520 1.95475 1.91877 1.88177 1.87399 1.88649 1.93313 1.94736 1.94844 1.87860 1.87283 1.88013 1.94862 1.92624 1.92010 1.91022 1.91513 1.84047 2.18089 2.06845 2.03379 1.95497 1.93314 1.95080 1.87999 1.86168 1.87936 0.85759 2.92464 -1.23608 -1.24644 0.82062 2.94309 2.94721 -1.26891 0.85355 -0.90921 -3.05902 1.21871 1.19527 -0.95454 -2.96000 -3.03951 1.09387 -0.91159 -1.07849 3.07132 1.03895 3.08116 0.94779 -1.08459 1.04315 -1.09022 -3.12260 -1.21783 0.89202 2.98959 0.90882 3.01867 -1.16695 2.96673 -1.20660 0.89096 -0.92975 -3.07239 1.19778 -3.03414 1.10640 -0.90661 1.18581 -0.95683 -2.96985 -0.32745 2.85351 1.76911 -1.33312 -2.46156 0.71940 2.96495 -1.22578 0.87908 0.85556 2.94802 -1.23031 -1.18273 0.90973 3.01459 0.95722 -1.15659 3.08630 3.08886 0.97505 -1.06525 -1.17772 2.99166 0.95136 0.98861 -1.12929 3.11579 3.12139 1.00349 -1.03462 -1.13947 3.02581 0.98771 0.76569 -1.36303 2.89636 2.88756 0.75884 -1.26495 -1.36449 2.78998 0.76619 0.02665 -3.12671 3.12818 -0.02518 -1.15046 3.03340 0.93769 2.02928 -0.07004 -2.16575 -0.96277 1.16162 -3.08032 1.15981 -2.99899 -0.95774 -3.08423 -0.95985 1.08140 -0.23889 2.91426 1.89903 -1.23101 -2.37243 0.78072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000021 0.004695 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.216490e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 2 3 5 9 4 6 10 7 14 15 8 16 17 11 18 19 12 13 8 20 21 22 23 24 25 26 27 28 29 12 30 31 32 33 34 35 1.5898 1.563 1.5598 1.5546 1.5749 1.5489 1.5595 1.5451 1.1094 1.1095 1.5457 1.108 1.1076 1.5432 1.1087 1.1056 1.3637 1.5224 1.5445 1.1085 1.1077 1.1086 1.1078 1.1048 1.1041 1.1072 1.105 1.1039 1.1036 1.5145 1.1111 1.1089 1.1004 1.1065 1.1041 1.1076 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 14 2 2 2 8 8 16 1 1 1 11 11 18 2 2 12 3 3 3 8 8 20 4 4 4 7 7 22 1 1 1 24 24 25 2 2 2 27 27 28 5 5 5 12 12 30 6 6 11 6 6 6 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 3 5 9 5 9 9 4 6 10 6 10 10 7 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 12 13 13 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 11 32 32 33 34 35 34 35 35 111.0657 109.2803 111.387 109.218 107.4218 108.3987 110.0798 110.7704 110.6272 107.2464 108.5438 109.4858 114.754 108.1002 109.1639 110.0236 108.4171 106.027 114.0535 108.6963 108.9739 109.7211 108.8958 106.2047 112.3805 108.9244 110.0144 110.0751 108.7381 106.5414 122.5936 117.7649 119.6031 110.5745 110.249 109.6698 109.4051 110.405 106.4551 110.7502 110.1773 109.4179 109.5398 110.3635 106.5032 111.4419 112.0057 109.9443 107.8093 107.3755 108.0884 110.7697 111.5735 111.6304 107.6398 107.3039 107.7206 111.6434 110.3479 110.0177 109.4561 109.7384 105.4514 124.9531 118.5129 116.5307 112.0068 110.7722 111.77 107.7116 106.6689 107.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 5 5 5 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 1 4 4 4 6 6 6 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 13 13 2 2 2 12 12 12 3 3 3 20 20 20 21 21 21 5 5 30 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 4 6 10 4 6 10 4 6 10 7 14 15 7 14 15 7 14 15 11 18 19 11 18 19 11 18 19 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 12 30 31 12 30 31 12 30 31 11 32 11 32 33 34 35 33 34 35 4 22 23 4 22 23 4 22 23 6 32 6 32 6 49.0907 167.5318 -70.8699 -71.4689 46.9721 168.5704 168.7883 -72.7706 48.8277 -52.0899 -175.2783 69.8179 68.5065 -54.6818 -169.5857 -174.125 62.6866 -52.2172 -61.7677 175.9832 59.5465 176.5501 54.301 -62.1357 59.7997 -62.4494 -178.886 -69.7451 51.1277 171.3196 52.0897 172.9626 -66.8455 169.9912 -69.136 51.0559 -53.2177 -175.9808 68.6852 -173.8037 63.4333 -51.9008 67.997 -54.766 -170.1001 -18.7387 163.5252 101.4084 -76.3278 -141.0056 41.2582 169.979 -70.1225 50.4672 49.1016 169.0 -70.4102 -67.6684 52.23 172.8198 54.8796 -66.2336 176.8623 177.0314 55.9182 -60.9859 -67.4331 171.4537 54.5496 56.6281 -64.7224 178.506 178.8303 57.4797 -59.2918 -65.3178 173.3317 56.5601 43.8862 -78.0759 165.9775 165.4812 43.5191 -72.4276 -78.1555 159.8825 43.9358 1.5524 -179.1335 179.2484 -1.4374 -65.8781 173.8404 53.762 116.3156 -3.9659 -124.0443 -55.1934 66.5324 -176.5151 66.419 -171.8552 -54.9027 -176.743 -55.0172 61.9353 -13.7344 166.9392 108.74 -70.5864 -135.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.575250 0.000000 1.552206 2.570106 0.000000 2.564821 1.555844 2.946542 0.000000 1.549925 2.548461 2.528731 3.086383 0.000000 2.550403 1.529858 3.912078 2.467952 2.883259 0.000000 2.577634 3.012724 1.532004 2.527414 3.096275 4.357329 0.000000 3.005464 2.576104 2.526713 1.531443 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3.686412 2.427919 3.687704 5.641922 4.906740 5.047472 4.984008 2.879635 4.113634 3.762738 4.072503 5.077014 0.000000 2.912341 2.193062 3.686341 3.486673 4.246535 2.710292 4.568660 4.147359 2.711615 1.094485 4.472560 3.765969 2.956760 4.527085 3.316630 3.680844 4.321277 4.989602 4.809021 5.293603 5.310656 3.856181 5.162230 2.332136 2.636284 3.777602 1.765711 0.000000 2.709433 2.188410 2.693413 2.891269 4.201352 3.476228 3.303944 2.886148 3.075783 1.095977 4.970923 4.573335 3.981545 3.658379 2.065700 3.235567 3.906722 4.856154 4.502176 4.248312 3.826998 2.335301 3.906202 2.589581 3.574511 4.008494 1.761026 1.768793 0.000000 2.992590 3.686365 4.341588 4.676774 2.177820 3.162214 5.209115 5.628549 2.881382 4.818631 1.110955 2.131817 4.437551 4.417914 5.056826 5.427763 4.362860 2.400922 3.063719 4.982975 6.194352 6.259183 6.425178 3.942372 2.450477 2.865847 5.629695 4.687341 5.383822 0.000000 3.495809 3.894514 4.685882 4.309188 2.171322 3.290686 5.040987 5.326446 4.086366 5.333618 1.108999 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0.92778 0.91184 0.88980 0.24709 0.23301 0.18018 1.17419 0.81420 0.72107 0.74782 0.92760 0.90997 0.89258 0.25633 0.22092 0.18774 1.17424 0.81419 0.72292 0.64280 0.87476 0.89560 0.91452 0.07195 0.14799 0.19621 1.17436 0.81403 0.74210 0.54981 0.91524 0.89533 0.80937 0.17182 0.11044 0.24783 1.17417 0.81425 0.72338 0.73873 0.91439 0.90527 0.92632 0.22677 0.20124 0.23218 0.51608 0.28407 0.51660 0.28966 0.51732 0.28818 0.51588 0.25919 0.51688 0.27272 0.51774 0.26592 0.51659 0.27684 0.51602 0.28608 0.51641 0.27936 0.51580 0.28438 0.51821 0.25638 0.51539 0.24393 0.51638 0.26914 0.51731 0.26053 0.51711 0.24826 0.51722 0.25777 0.51225 0.27105 0.51263 0.28325 0.52216 0.26186 0.51301 0.25972 0.51431 0.25689 0.51489 0.26576 -0.2308 0.0785 0.0161 0.2443 -82.1781 -81.0667 -82.8729 0.0474 0.2888 -0.9512 -0.1389 0.9725 -0.8337 0.0474 0.2888 -0.9512 10.3115 -4.9431 7.6404 2.7365 -0.9278 3.3745 0.5662 -1.2876 3.4222 -1.3714 -1417.9038 -991.4202 -597.8380 -7.6213 23.7576 -2.8351 13.4949 4.6453 0.8154 -409.5583 -338.7203 -273.2899 -1.2294 4.6479 -5.2031 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 0 156.13909999999998 AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.589844 0.000000 1.562997 2.599406 0.000000 2.593706 1.574926 2.956092 0.000000 1.559792 2.568693 2.545756 3.157616 0.000000 2.583257 1.548898 3.955334 2.515144 2.898220 0.000000 2.617805 3.057478 1.545144 2.542834 3.168712 4.415789 0.000000 3.043778 2.617985 2.539713 1.545661 3.774102 3.928028 1.544467 0.000000 1.554602 2.597497 2.512916 3.969944 2.525953 3.205228 3.932901 4.417126 0.000000 2.589727 1.559536 3.187163 2.544564 3.944084 2.538261 3.781530 3.147927 2.960944 0.000000 2.578259 3.066526 3.937562 3.884858 1.543199 2.553350 4.603337 4.910591 3.008960 4.401324 0.000000 2.898615 2.556210 4.398396 3.439579 2.529649 1.363661 4.952136 4.787339 3.353346 3.737350 1.514480 0.000000 3.978439 2.629378 5.221459 3.247297 4.412265 1.522372 5.540141 4.700499 4.455412 2.952540 3.934348 2.495642 0.000000 2.179736 3.546478 1.109430 3.958315 2.710582 4.739805 2.189117 3.503949 2.740153 4.181557 4.144716 4.927848 6.110159 0.000000 2.193742 2.910305 1.109504 3.393696 3.501536 4.367459 2.168341 2.824291 2.668060 2.912340 4.748646 5.016212 5.450669 1.772434 0.000000 3.548006 2.197028 3.965937 1.108043 4.147251 2.758614 3.503013 2.184645 4.770726 2.717183 4.632496 3.865574 2.929211 5.011622 4.228630 0.000000 2.888707 2.200366 3.368726 1.107635 2.860699 2.665676 2.816070 2.173660 4.358162 3.499228 3.490024 3.201157 3.523858 4.188135 4.072156 1.771898 0.000000 2.187188 3.530785 2.719427 4.103013 1.108669 3.956091 3.468169 4.432292 2.766410 4.760756 2.187498 3.473621 5.477806 2.412398 3.692282 5.148639 3.810954 0.000000 2.199008 2.796054 2.799960 2.788698 1.105565 3.171325 2.835113 3.343580 3.495512 4.289998 2.167923 2.917070 4.574184 3.070157 3.845831 3.777357 2.186817 1.774644 0.000000 2.929084 3.477993 2.191278 2.833121 2.892646 4.578167 1.108458 2.179828 4.338726 4.527456 4.321935 4.860077 5.791753 2.506597 3.090314 3.834699 2.654800 3.102823 2.267648 0.000000 3.560430 4.058993 2.183267 3.507885 4.154241 5.480861 1.107691 2.192101 4.691712 4.537640 5.639271 6.046168 6.552471 2.529824 2.463453 4.349978 3.831538 4.267284 3.839153 1.775179 0.000000 3.452268 2.911677 2.832572 2.190936 4.511046 4.322509 2.181687 1.108619 4.569875 2.849249 5.608267 5.360182 4.905881 3.845080 2.665787 2.510530 3.094585 5.144112 4.273101 3.092201 2.494463 0.000000 4.050601 3.563263 3.505173 2.180585 4.538961 4.691977 2.191687 1.107845 5.484540 4.125673 5.643479 5.505284 5.326980 4.352031 3.835831 2.510164 2.479551 5.174365 3.886749 2.490993 2.550805 1.775988 0.000000 2.212020 2.938962 2.698980 4.285421 3.500282 3.767831 4.145431 4.528861 1.104786 2.713541 4.068652 4.203541 4.792177 3.018333 2.378118 4.978686 4.900250 3.730039 4.363333 4.786794 4.740553 4.411594 5.634368 0.000000 2.218581 2.798201 3.498202 4.314600 2.865992 2.851092 4.798094 5.071801 1.104096 3.149491 2.747020 2.830741 3.967528 3.785777 3.676072 4.968311 4.634962 3.258519 3.870681 5.121880 5.651994 5.246600 6.113520 1.784860 0.000000 2.194773 3.554076 2.801394 4.780377 2.686259 4.116714 4.273727 5.070392 1.107228 4.030643 3.238170 3.987778 5.451312 2.567030 3.068343 5.683014 5.026904 2.464645 3.716883 4.542197 4.918141 5.300854 6.096009 1.782445 1.790001 0.000000 3.551993 2.208038 4.097508 2.700092 4.766304 2.853853 4.388155 3.390820 4.035999 1.105016 5.106293 4.194428 2.714450 5.151320 3.821169 2.404627 3.690189 5.675615 4.948589 5.116298 5.108657 2.987527 4.174207 3.791397 4.101889 5.117673 0.000000 2.933827 2.217397 3.745969 3.517884 4.260897 2.740554 4.637060 4.197765 2.719797 1.103923 4.469110 3.774697 3.062450 4.583389 3.402502 3.693292 4.357599 5.000790 4.830497 5.350219 5.384566 3.899317 5.206381 2.342411 2.644518 3.800351 1.782980 0.000000 2.775969 2.217891 2.804839 2.888254 4.277591 3.510353 3.393534 2.911268 3.129901 1.103627 5.034757 4.620589 4.036031 3.784509 2.206439 3.188756 3.916624 4.926099 4.596115 4.327701 3.925895 2.335178 3.918102 2.620762 3.629019 4.068031 1.778911 1.782776 0.000000 2.985367 3.699432 4.339240 4.770607 2.192818 3.194651 5.278041 5.717280 2.831439 4.801648 1.111104 2.156199 4.497342 4.376263 5.036734 5.521217 4.514291 2.435756 3.074023 5.085251 6.248111 6.305760 6.542931 3.900817 2.380694 2.835608 5.605440 4.630221 5.399875 0.000000 3.523593 3.960497 4.725272 4.484202 2.186965 3.338704 5.170479 5.505184 4.071282 5.387705 1.108941 2.158195 4.582960 4.839662 5.641745 5.196433 3.839951 2.611566 2.408267 4.668373 6.189209 6.329908 6.082929 5.146807 3.828141 4.165154 6.010424 5.526043 6.024960 1.766590 0.000000 3.989663 3.546518 5.498356 4.337001 3.522765 2.122068 6.017716 5.767198 4.289284 4.582742 2.234602 1.100431 2.665123 6.003931 6.097359 4.582741 4.024362 4.383765 3.844702 5.873354 7.118278 6.334406 6.412033 5.116192 3.585781 4.877066 4.892239 4.507253 5.549668 2.650872 2.502907 0.000000 4.286819 2.974827 5.472200 3.827785 5.002049 2.191917 5.959283 5.116731 4.463201 2.722145 4.583873 3.217486 1.106534 6.374444 5.490131 3.480148 4.336328 6.004285 5.318950 6.378341 6.899988 5.094897 5.838230 4.575048 3.922213 5.516334 2.396216 2.541827 3.796793 4.955433 5.369107 3.398567 0.000000 4.750344 3.564203 6.102974 4.138018 4.907890 2.174619 6.429906 5.650500 5.140052 4.018449 4.106505 2.593255 1.104122 6.913719 6.421051 3.824457 4.188837 5.949277 5.064537 6.552520 7.480174 5.948533 6.209827 5.592041 4.489530 6.051309 3.802027 4.001180 5.111095 4.612655 4.571016 2.285554 1.785183 0.000000 4.402724 2.883954 5.422855 2.956327 4.864616 2.189774 5.447747 4.359656 5.138586 3.152695 4.609688 3.259551 1.107591 6.401297 5.637676 2.298652 3.263734 5.964219 4.798509 5.707625 6.407364 4.546487 4.802426 5.407675 4.828152 6.152218 2.609567 3.562907 4.126356 5.328161 5.166110 3.484152 1.776027 1.785643 0.000000 1.0507698 0.7869459 0.6322211 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 7318 LenP2D= 25342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -507.475151898157 -507.575347651040 -0.100195752883 -507.836223391123 -0.260875740083 -507.839418254788 -0.003194863665 -507.844429297154 -0.005011042366 -507.845177141106 -0.000747843952 -507.845196212285 -0.000019071178 -507.845415098347 -0.000218886062 -507.845415506915 -0.000000408568 -507.845415534037 -0.000000027122 -507.845415589402 -0.000000055365 -507.845415589906 -0.000000000504 -507.845415590146 -0.000000000239 -507.845415590179 -0.000000000034 -507.845415590196 -0.000000000016 -507.845415590 15 5.054477696415e+02 -2.980797886810e+03 1.065817879900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.08087090e-02 3.08688890e-02 6.32890036e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004151836 -0.004269656 -0.001468489 0.001582295 -0.003887127 0.002048604 -0.000939242 -0.000680997 -0.002027462 -0.000013170 0.002390884 0.005434683 -0.003320447 0.001620799 0.004221074 -0.001327857 0.010956168 -0.004805954 -0.007701189 -0.001527038 0.002249016 -0.004902956 0.005385462 0.002821148 0.005074189 0.001196070 0.001169466 -0.001819834 0.000791885 -0.002360341 -0.000446845 -0.010684963 0.002453238 0.003948959 -0.014861033 0.007808051 0.004794895 0.005844794 -0.001229752 0.000721942 -0.002883785 -0.000223074 -0.001365020 0.000365935 -0.000503140 0.001184579 0.001635642 -0.000537078 -0.000853819 0.000668777 -0.000412854 -0.001497097 -0.001969820 -0.001566932 0.002213488 -0.001253992 -0.000710297 0.000149960 0.000361440 0.000820931 -0.001484048 0.000015600 -0.000256436 -0.000598746 0.000099121 -0.001321659 -0.000292732 0.000715393 0.001236692 -0.003645343 0.003389762 -0.005365254 0.005927276 0.000067859 -0.000954126 -0.003291986 -0.007727855 0.000942453 0.001744052 0.006619764 0.001534766 0.003295426 -0.001723371 -0.004767215 -0.003980080 0.000462569 -0.002406905 0.000521314 -0.001254110 0.000487054 0.000866442 -0.001055485 -0.000197954 0.007573907 0.004667454 0.000385741 0.000528449 0.003316293 -0.005572886 0.003905200 -0.002256151 0.002447616 -0.002400127 0.005463710 0.000627277 0.014861033 0.003671130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.849842400927 -507.849853094426 -0.000010693499 -507.849853045256 0.000000049170 -507.849853141061 -0.000000095805 -507.849853142141 -0.000000001080 -507.849853142653 -0.000000000512 -507.849853142712 -0.000000000059 -507.849853142731 -0.000000000020 -507.849853143 8 5.049309769252e+02 -2.961279940774e+03 1.056380458110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.904622 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17440 0.81395 0.71913 0.53380 0.85563 0.84620 0.85285 -0.05017 -0.03452 -0.09589 1.17440 0.81381 0.71563 0.63162 0.85524 0.85636 0.84785 -0.06366 -0.03769 -0.04000 1.17431 0.81412 0.72048 0.66393 0.86176 0.90502 0.88505 0.10689 0.19548 0.15500 1.17432 0.81410 0.72097 0.66386 0.86066 0.90434 0.88220 0.08696 0.19682 0.19105 1.17429 0.81413 0.72011 0.66138 0.86441 0.89868 0.89407 0.10042 0.22105 0.18092 1.17447 0.81393 0.75216 0.39472 0.87636 0.89260 0.77814 -0.19188 -0.08409 0.17258 1.17429 0.81424 0.72174 0.63228 0.90200 0.86408 0.89023 0.17092 0.08304 0.16362 1.17429 0.81423 0.72220 0.63309 0.86340 0.87467 0.91708 0.08492 0.12103 0.19774 1.17424 0.81422 0.72102 0.74301 0.92290 0.90308 0.88302 0.24888 0.22647 0.17893 1.17424 0.81422 0.71982 0.75703 0.92133 0.90246 0.88520 0.26658 0.22189 0.18752 1.17426 0.81420 0.72250 0.65323 0.86986 0.88833 0.91574 0.07259 0.15099 0.19561 1.17442 0.81406 0.74301 0.56536 0.90741 0.88819 0.79642 0.15953 0.10089 0.26121 1.17420 0.81427 0.72159 0.74917 0.90687 0.89805 0.92153 0.22950 0.20839 0.23472 0.51436 0.29189 0.51540 0.29268 0.51597 0.29357 0.51562 0.26465 0.51505 0.28165 0.51774 0.26545 0.51570 0.28040 0.51498 0.28834 0.51539 0.28380 0.51482 0.28636 0.51376 0.26563 0.51214 0.24908 0.51132 0.28156 0.51332 0.26419 0.51330 0.25209 0.51404 0.26502 0.51190 0.26862 0.51238 0.28284 0.51696 0.27991 0.51048 0.25812 0.51164 0.26495 0.51035 0.26664 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.384621 0.246439 -0.482042 -0.495275 -0.529474 0.421006 -0.416426 -0.402629 -0.815760 -0.850282 -0.457309 -0.410509 -0.858295 0.193746 0.191921 0.190462 0.219729 0.203310 0.216808 0.203901 0.196677 0.200815 0.198822 0.220606 0.238774 0.207127 0.222483 0.234614 0.220937 0.219480 0.204774 0.203132 0.231398 0.223405 0.223014 0.00000 -1.03077296e-01 3.38085983e-02 1.71517634e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2620 0.0859 0.0436 0.2792 -82.1992 -80.9796 -83.1405 0.0777 0.3730 -0.9381 -0.0928 1.1268 -1.0341 0.0777 0.3730 -0.9381 9.6315 -4.7526 7.8228 3.2651 -0.7092 3.5349 -0.1574 -0.8386 3.6684 -1.5426 -1457.0733 -1029.5512 -594.6203 -6.2081 22.1856 -0.0285 8.6415 2.4669 -2.9237 -422.4927 -346.4008 -277.8864 -2.8242 3.2336 -5.3107 0 -507.8498531 4.099E-9 3.593E-5 -0.0689631,0.8377601,-0.768797,0.0578035,0.2773454,-0.6974746 C01 [X(C13H22)] -0.1030773 0.0338086 0.0171518 @ -0.000071106 -0.000122283 -0.000007597 -0.000026748 0.000074315 -0.000015704 -0.000000191 0.000076291 0.000022080 -0.000040066 -0.000019633 0.000026270 0.000003140 0.000112303 0.000002901 0.000097631 0.000056054 0.000005753 0.000021758 0.000000612 -0.000031047 -0.000015979 0.000010485 0.000008589 0.000031182 0.000038765 0.000029128 -0.000007804 -0.000057298 0.000052760 -0.000089571 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AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278220 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24875.inp" -scrdir="/scratch/" chk=000278220-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 000278220 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000057 0.008416 0.002895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.011016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.1186478040 174 400 174 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.589844 0.000000 1.562996 2.599406 0.000000 2.593705 1.574926 2.956092 0.000000 1.559792 2.568692 2.545756 3.157616 0.000000 2.583257 1.548899 3.955335 2.515145 2.898219 0.000000 2.617805 3.057479 1.545144 2.542834 3.168712 4.415790 0.000000 3.043778 2.617985 2.539714 1.545660 3.774103 3.928028 1.544468 0.000000 1.554603 2.597497 2.512916 3.969945 2.525953 3.205228 3.932902 4.417127 0.000000 2.589727 1.559537 3.187164 2.544564 3.944083 2.538262 3.781530 3.147926 2.960945 0.000000 2.578260 3.066526 3.937562 3.884858 1.543199 2.553350 4.603338 4.910591 3.008960 4.401324 0.000000 2.898615 2.556210 4.398396 3.439579 2.529649 1.363660 4.952136 4.787339 3.353347 3.737350 1.514480 0.000000 3.978439 2.629379 5.221459 3.247298 4.412264 1.522373 5.540141 4.700499 4.455412 2.952540 3.934348 2.495642 0.000000 2.179736 3.546477 1.109429 3.958314 2.710582 4.739805 2.189117 3.503949 2.740153 4.181557 4.144716 4.927848 6.110159 0.000000 2.193742 2.910304 1.109504 3.393696 3.501536 4.367460 2.168341 2.824291 2.668060 2.912341 4.748646 5.016212 5.450669 1.772434 0.000000 3.548005 2.197028 3.965937 1.108043 4.147250 2.758614 3.503014 2.184645 4.770727 2.717183 4.632496 3.865574 2.929212 5.011622 4.228631 0.000000 2.888706 2.200366 3.368726 1.107636 2.860698 2.665676 2.816070 2.173660 4.358163 3.499228 3.490024 3.201157 3.523859 4.188134 4.072156 1.771898 0.000000 2.187188 3.530785 2.719427 4.103012 1.108669 3.956090 3.468168 4.432292 2.766410 4.760756 2.187497 3.473621 5.477806 2.412397 3.692282 5.148638 3.810953 0.000000 2.199008 2.796054 2.799960 2.788698 1.105566 3.171325 2.835113 3.343580 3.495513 4.289998 2.167923 2.917070 4.574184 3.070156 3.845830 3.777357 2.186817 1.774643 0.000000 2.929085 3.477993 2.191278 2.833122 2.892646 4.578167 1.108458 2.179829 4.338727 4.527457 4.321935 4.860077 5.791754 2.506597 3.090314 3.834700 2.654800 3.102823 2.267648 0.000000 3.560430 4.058992 2.183267 3.507884 4.154241 5.480861 1.107691 2.192102 4.691713 4.537640 5.639270 6.046168 6.552471 2.529824 2.463453 4.349977 3.831537 4.267284 3.839152 1.775178 0.000000 3.452268 2.911676 2.832573 2.190935 4.511045 4.322509 2.181688 1.108619 4.569875 2.849249 5.608267 5.360181 4.905881 3.845080 2.665787 2.510530 3.094585 5.144112 4.273101 3.092201 2.494463 0.000000 4.050601 3.563263 3.505173 2.180584 4.538961 4.691977 2.191688 1.107845 5.484541 4.125673 5.643479 5.505284 5.326980 4.352031 3.835831 2.510163 2.479551 5.174365 3.886749 2.490994 2.550805 1.775988 0.000000 2.212020 2.938961 2.698980 4.285421 3.500282 3.767831 4.145431 4.528861 1.104787 2.713541 4.068653 4.203542 4.792177 3.018332 2.378118 4.978686 4.900250 3.730039 4.363333 4.786795 4.740553 4.411594 5.634368 0.000000 2.218582 2.798200 3.498202 4.314600 2.865991 2.851093 4.798095 5.071800 1.104095 3.149491 2.747021 2.830741 3.967527 3.785776 3.676071 4.968311 4.634962 3.258520 3.870681 5.121881 5.651993 5.246599 6.113520 1.784859 0.000000 2.194774 3.554075 2.801394 4.780377 2.686258 4.116714 4.273727 5.070392 1.107227 4.030642 3.238170 3.987778 5.451312 2.567029 3.068342 5.683014 5.026904 2.464645 3.716883 4.542197 4.918140 5.300853 6.096009 1.782445 1.790001 0.000000 3.551992 2.208038 4.097508 2.700092 4.766304 2.853854 4.388155 3.390819 4.036000 1.105016 5.106294 4.194428 2.714450 5.151319 3.821170 2.404627 3.690189 5.675615 4.948589 5.116299 5.108656 2.987526 4.174207 3.791397 4.101888 5.117673 0.000000 2.933826 2.217397 3.745969 3.517884 4.260896 2.740555 4.637060 4.197765 2.719797 1.103923 4.469110 3.774697 3.062450 4.583388 3.402502 3.693292 4.357598 5.000790 4.830497 5.350219 5.384565 3.899316 5.206381 2.342410 2.644518 3.800350 1.782980 0.000000 2.775969 2.217891 2.804839 2.888253 4.277591 3.510354 3.393534 2.911267 3.129902 1.103627 5.034757 4.620589 4.036032 3.784509 2.206439 3.188756 3.916624 4.926099 4.596115 4.327702 3.925894 2.335177 3.918101 2.620762 3.629019 4.068030 1.778911 1.782777 0.000000 2.985368 3.699432 4.339240 4.770608 2.192818 3.194651 5.278042 5.717281 2.831439 4.801648 1.111104 2.156199 4.497342 4.376262 5.036734 5.521217 4.514291 2.435756 3.074023 5.085252 6.248111 6.305760 6.542931 3.900817 2.380694 2.835608 5.605440 4.630220 5.399875 0.000000 3.523593 3.960496 4.725272 4.484202 2.186965 3.338703 5.170479 5.505184 4.071282 5.387705 1.108941 2.158195 4.582960 4.839662 5.641744 5.196433 3.839952 2.611565 2.408267 4.668374 6.189209 6.329908 6.082929 5.146807 3.828141 4.165154 6.010424 5.526043 6.024960 1.766590 0.000000 3.989663 3.546518 5.498355 4.337001 3.522764 2.122067 6.017716 5.767198 4.289284 4.582742 2.234602 1.100431 2.665123 6.003930 6.097359 4.582740 4.024362 4.383764 3.844702 5.873354 7.118277 6.334406 6.412032 5.116192 3.585781 4.877066 4.892239 4.507253 5.549668 2.650872 2.502907 0.000000 4.286819 2.974827 5.472200 3.827785 5.002048 2.191917 5.959283 5.116731 4.463201 2.722146 4.583873 3.217486 1.106534 6.374443 5.490132 3.480148 4.336328 6.004285 5.318950 6.378342 6.899987 5.094897 5.838229 4.575048 3.922212 5.516334 2.396216 2.541827 3.796793 4.955432 5.369107 3.398567 0.000000 4.750343 3.564203 6.102974 4.138018 4.907889 2.174618 6.429906 5.650499 5.140052 4.018448 4.106505 2.593255 1.104121 6.913718 6.421050 3.824456 4.188837 5.949276 5.064537 6.552520 7.480173 5.948533 6.209826 5.592041 4.489529 6.051309 3.802027 4.001180 5.111094 4.612654 4.571016 2.285554 1.785183 0.000000 4.402724 2.883954 5.422856 2.956327 4.864615 2.189775 5.447747 4.359655 5.138587 3.152695 4.609689 3.259551 1.107592 6.401297 5.637676 2.298652 3.263734 5.964218 4.798510 5.707625 6.407363 4.546486 4.802425 5.407676 4.828152 6.152218 2.609567 3.562907 4.126357 5.328161 5.166110 3.484152 1.776028 1.785643 0.000000 C13H22 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 0 156.13909999999998 AuxInfo=1/0/N:13,9,10,7,8,11,12,3,5,4,6,1,2/CRV:7.3,11.3/rA:35CCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s1;s2;s5;s6s11;s6;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0507698 0.7869458 0.6322211 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= 7503 NPrTT= 36924 LenC2= 7318 LenP2D= 25342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -507.497777096707 -507.594643979931 -0.096866883224 -507.842760419213 -0.248116439282 -507.844308916668 -0.001548497454 -507.848848097524 -0.004539180856 -507.849515835261 -0.000667737738 -507.849538087643 -0.000022252382 -507.849851311961 -0.000313224318 -507.849851801147 -0.000000489186 -507.849851843029 -0.000000041882 -507.849851913113 -0.000000070084 -507.849851914399 -0.000000001286 -507.849851914964 -0.000000000565 -507.849851915017 -0.000000000053 -507.849851915016 0.000000000001 -507.849851915 15 5.049309795319e+02 -2.961279914584e+03 1.056380435333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597612. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.20D-15 1.00D-09 XBig12= 1.61D+02 6.99D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.20D-15 1.00D-09 XBig12= 1.93D+01 1.07D+00. 105 vectors produced by pass 2 Test12= 6.20D-15 1.00D-09 XBig12= 2.24D-02 1.59D-02. 105 vectors produced by pass 3 Test12= 6.20D-15 1.00D-09 XBig12= 5.99D-06 1.91D-04. 41 vectors produced by pass 4 Test12= 6.20D-15 1.00D-09 XBig12= 2.14D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.00D-09 XBig12= 8.28D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.302 3.348 139.661 -2.378 -4.604 115.899 214.689 14.827 243.154 -8.891 -17.295 199.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2256.800S 2018-03-25T16:51:21.000+02:00 -9.90462 -9.89961 -9.89208 -9.88571 -9.88240 -9.88177 -9.88118 -9.87973 -9.87959 -9.87958 -9.87866 -9.87339 -9.86851 -0.76955 -0.71476 -0.70023 -0.67281 -0.65041 -0.61143 -0.59888 -0.58935 -0.54806 -0.52284 -0.50439 -0.47242 -0.42773 -0.41252 -0.40535 -0.39741 -0.38707 -0.37728 -0.36313 -0.35653 -0.35107 -0.34644 -0.33412 -0.33072 -0.32377 -0.31919 -0.31104 -0.30181 -0.29231 -0.28864 -0.28628 -0.28120 -0.26841 -0.24560 -0.24242 -0.23417 -0.18924 0.00070 0.07917 0.08736 0.09383 0.10068 0.10640 0.10995 0.12609 0.13129 0.13365 0.13601 0.13969 0.14181 0.14637 0.15566 0.16200 0.16628 0.17061 0.17431 0.18230 0.18693 0.18931 0.19474 0.20233 0.20782 0.21130 0.21593 0.22323 0.22628 0.23390 0.23749 0.24802 0.24919 0.25494 0.26721 0.28586 0.28902 0.30285 0.30435 0.31313 0.31872 0.32925 0.34791 0.35384 0.35970 0.36428 0.37553 0.38627 0.39969 0.40696 0.41269 0.42210 0.43508 0.44185 0.45124 0.45808 0.47021 0.47752 0.49388 0.49992 0.50968 0.51882 0.53650 0.55013 0.56608 0.58899 0.59272 0.61594 0.63479 0.66380 0.68083 0.71255 0.72110 0.76082 0.77852 0.85562 0.86652 0.90591 0.92464 0.93895 0.94815 0.98659 1.00319 1.01157 1.02450 1.03675 1.06179 1.06955 1.09131 1.09556 1.10472 1.11842 1.13292 1.13594 1.16032 1.17082 1.17907 1.18570 1.20994 1.22107 1.23540 1.26422 1.27800 1.30449 1.33231 1.35292 1.38752 1.41580 1.46422 1.48058 1.51336 22.41717 22.55643 22.58706 22.61412 22.63889 22.66090 22.67264 22.68586 22.69310 22.70477 22.72161 22.76647 22.77450 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.384700 0.246444 -0.482128 -0.495275 -0.529542 0.420915 -0.416376 -0.402632 -0.815770 -0.850184 -0.457338 -0.410484 -0.858272 0.193764 0.191951 0.190459 0.219742 0.203314 0.216822 0.203895 0.196676 0.200807 0.198817 0.220607 0.238764 0.207123 0.222462 0.234591 0.220926 0.219485 0.204774 0.203122 0.231398 0.223411 0.223032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.384700 0.246444 -0.096413 -0.085073 -0.109406 0.420915 -0.015806 -0.003008 -0.149276 -0.172205 -0.033079 -0.207362 -0.180431 0.00000 -1.02769308e-01 -3.50413612e-02 -1.60835597e-02 1.39302324e+02 3.34818917e+00 1.39660758e+02 -2.37800906e+00 -4.60421032e+00 1.15899426e+02 -3.4382 -0.0003 0.0005 0.0007 7.7474 24.2947 100.1646 169.4225 179.8631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.1495 169.4005 179.8225 191.8990 205.9895 234.9248 261.1509 273.4330 296.6300 310.7880 328.4985 345.9032 358.2402 376.3404 413.1724 431.0225 459.4391 468.6783 498.7256 548.9529 569.6572 593.9847 667.4276 743.8561 790.9974 800.6566 837.7913 845.1422 871.6104 903.7257 907.7612 929.8346 938.9871 950.6786 982.7555 1001.7407 1011.5849 1015.3632 1046.0586 1068.0102 1078.3493 1089.8960 1096.5230 1107.1860 1129.3597 1158.4532 1174.0891 1187.6757 1200.6670 1208.7349 1214.4135 1263.9194 1270.9152 1294.4045 1321.2451 1329.0307 1335.2127 1340.9745 1343.4166 1344.8361 1349.9886 1381.4327 1389.1701 1396.4126 1456.7566 1461.5244 1461.9076 1464.4648 1469.3855 1472.3636 1479.7973 1481.8789 1487.5206 1489.7894 1495.8146 1504.2844 1676.4463 2949.6114 2956.9211 2965.6257 2970.0050 2972.6043 2975.0915 2978.0725 2980.2292 2989.4356 2996.0193 3008.2031 3020.6018 3028.2542 3038.1198 3039.5593 3046.8146 3060.8939 3072.1242 3077.1193 3079.6728 3085.8296 3086.6278 2.7728 2.3095 1.6688 1.6690 1.9127 1.4272 1.4050 2.1667 1.7874 1.8711 2.0126 1.9456 2.3188 2.2573 2.5999 2.5610 3.1382 2.6095 3.1227 1.8985 3.1864 3.2513 2.4157 2.3543 1.7098 1.4519 1.5430 2.3362 1.6279 2.1443 1.7553 1.8407 1.8284 1.5956 1.8304 1.6632 1.6483 1.6296 1.5483 1.6752 1.8871 1.8131 1.6066 1.5065 2.6190 1.9624 1.7615 2.7423 1.7217 2.1734 1.5898 1.4681 1.4010 1.7406 1.4384 1.4357 1.4340 1.4631 1.5271 1.5624 1.4912 1.2054 1.2092 1.2087 1.0755 1.0746 1.0649 1.0660 1.0709 1.0595 1.0704 1.0837 1.0623 1.0745 1.0586 1.0620 6.9862 1.0632 1.0593 1.0377 1.0584 1.0386 1.0635 1.0616 1.0637 1.0382 1.0931 1.0977 1.0975 1.1020 1.1014 1.0966 1.0982 1.0976 1.0986 1.0986 1.0983 1.0905 1.0980 0.0164 0.0390 0.0318 0.0362 0.0478 0.0464 0.0565 0.0954 0.0927 0.1065 0.1280 0.1372 0.1753 0.1884 0.2615 0.2803 0.3903 0.3377 0.4576 0.3371 0.6092 0.6759 0.6340 0.7675 0.6303 0.5484 0.6381 0.9831 0.7287 1.0318 0.8522 0.9376 0.9498 0.8497 1.0416 0.9833 0.9938 0.9899 0.9982 1.1258 1.2929 1.2689 1.1381 1.0881 1.9681 1.5517 1.4307 2.2791 1.4624 1.8709 1.3814 1.3818 1.3333 1.7182 1.4794 1.4941 1.5062 1.5501 1.6238 1.6649 1.6012 1.3553 1.3749 1.3886 1.3448 1.3524 1.3409 1.3470 1.3623 1.3532 1.3810 1.4022 1.3849 1.4050 1.3955 1.4159 11.5683 5.4501 5.4570 5.3771 5.5008 5.4073 5.5463 5.5474 5.5661 5.4664 5.7811 5.8527 5.9001 5.9539 5.9897 5.9693 6.0067 6.0590 6.1089 6.1291 6.1376 6.1181 6.1635 0.0232 0.0150 0.5243 0.8412 0.1537 0.0617 0.0863 1.3007 1.3516 0.3698 0.2774 0.8285 0.3753 0.3572 0.2419 0.2034 0.2672 0.2608 0.1152 1.9810 1.9135 0.2063 5.2944 1.9455 7.8876 4.1421 4.1953 6.6441 2.5296 2.1487 0.5204 11.1888 1.0723 0.6804 1.0656 8.3704 6.1023 4.0386 5.3263 0.4030 12.7994 4.0659 3.0232 3.7010 2.0469 1.8698 2.8285 1.5185 3.2621 1.0572 3.1105 0.2406 0.2468 0.1308 0.7938 0.4840 1.6356 0.2502 2.4081 0.4548 1.7615 13.1199 23.4409 24.0879 1.4724 15.8718 2.8801 11.0481 14.7125 11.5043 24.5065 4.3980 8.0812 2.9999 1.2366 5.9152 3.1375 44.4464 29.9513 34.8711 11.9458 34.2717 37.8191 71.5797 27.0613 30.0568 35.4283 59.5130 57.7411 23.6743 48.4894 27.5337 85.5369 47.1273 21.9506 30.3034 39.0853 33.2105 50.7863 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.02 -0.03 0.09 0.02 0.07 -0.08 -0.06 -0.01 0.00 0.01 0.00 0.04 -0.01 0.04 0.07 0.01 0.06 -0.10 0.09 -0.02 0.00 -0.07 -0.08 -0.07 -0.06 -0.05 -0.14 -0.03 -0.02 -0.06 0.07 0.06 0.22 0.01 -0.03 0.17 0.06 -0.08 0.08 0.02 0.07 -0.14 0.04 0.13 -0.04 -0.02 0.00 0.05 -0.16 0.01 0.03 -0.08 0.13 0.11 0.00 -0.01 0.11 0.01 -0.05 -0.17 0.02 0.16 -0.16 0.15 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