Gaussian 09 GINC-KIMIK2119 CBGUSER 000138240 EM64L-G09RevD.01 12-Jul-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 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,13,14,15,17,16,18,7,8,3,4,11,12,9,10,1,2,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s7;s8;s1;s2s11;s5;s6;s9;s10s15;s9;s10s17;s13;s14s19;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27166.inp" -scrdir="/scratch/" chk=000138240.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 000138240 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 3 5 11 4 6 12 7 21 22 8 23 24 6 13 14 9 25 26 10 27 28 15 17 16 18 12 29 30 19 31 20 32 16 33 34 18 35 36 20 37 38 1.5287 1.4193 1.4026 1.5288 1.4193 1.4024 1.5747 1.096 1.0988 1.5748 1.0987 1.0961 1.4241 1.412 1.4121 1.5197 1.0973 1.0979 1.5199 1.0979 1.0972 1.401 1.4013 1.401 1.4012 1.3886 1.0879 1.0878 1.3943 1.0874 1.3944 1.0874 1.3992 1.0875 1.0874 1.3945 1.0875 1.0874 1.3865 1.0858 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 7 7 21 2 2 2 8 8 23 1 1 6 2 2 5 3 3 3 9 9 25 4 4 4 10 10 27 7 7 15 8 8 16 1 1 12 2 2 11 5 5 19 6 6 20 9 9 16 10 10 15 9 9 18 10 10 17 13 13 20 14 14 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 11 11 6 12 12 7 21 22 21 22 22 8 23 24 23 24 24 6 13 13 5 14 14 9 25 26 25 26 26 10 27 28 27 28 28 15 17 17 16 18 18 12 29 29 11 30 30 19 31 31 20 32 32 16 33 33 15 34 34 18 35 35 17 36 36 20 37 37 19 38 38 122.4602 116.639 119.4112 122.4588 116.638 119.412 115.2688 110.6326 108.6563 109.7718 107.6625 104.2149 115.2706 108.6573 110.6261 107.665 109.7687 104.22 118.6564 122.5816 118.5674 118.6619 122.5767 118.5655 115.2211 109.236 108.2491 109.4249 108.9742 105.2628 115.2142 108.2573 109.2417 108.9691 109.4232 105.2631 120.5337 119.0858 118.8818 120.5341 119.0776 118.8884 119.8685 120.6006 118.344 119.8678 120.6088 118.3399 121.5775 120.8218 117.6001 121.572 120.8209 117.6066 119.5455 120.3734 118.8809 119.54 120.3682 118.8897 119.6467 120.5688 118.6408 119.6484 120.5742 118.6391 119.8491 120.0042 120.144 119.8509 120.0038 120.1426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 3 3 11 11 3 3 5 5 6 6 6 12 12 12 4 4 12 12 4 4 6 6 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 13 13 1 1 6 6 2 2 5 5 3 3 25 25 26 26 4 4 27 27 28 28 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 1 1 29 29 5 5 31 31 6 6 32 32 9 9 33 33 9 9 35 35 13 13 37 37 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 3 3 3 3 3 3 5 5 5 5 11 11 11 11 4 4 4 4 4 4 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 7 21 22 7 21 22 6 13 6 13 12 29 12 29 8 23 24 8 23 24 5 14 5 14 11 30 11 30 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 2 14 2 14 19 31 19 31 20 32 20 32 15 17 15 17 15 17 16 18 16 18 16 18 16 33 16 33 18 35 18 35 15 34 15 34 17 36 17 36 2 30 2 30 20 37 20 37 19 38 19 38 10 34 10 34 10 36 10 36 14 38 14 38 -70.4615 54.8089 168.6417 95.5144 -139.2151 -25.3823 149.273 -25.5822 -16.3292 168.8155 -149.8789 17.4676 16.546 -176.1075 70.4311 -168.6669 -54.831 -95.5375 25.3645 139.2003 -149.2483 25.5885 16.3462 -168.8171 149.8883 -17.4751 -16.5292 176.1074 -14.6697 -138.2916 107.5892 -140.3844 95.9938 -18.1254 106.766 -16.8558 -130.975 14.7147 -107.5392 138.3339 -106.7254 131.0207 16.8939 140.4193 18.1654 -95.9614 -0.0156 -175.0622 175.0489 0.0023 175.94 -4.3527 1.0804 -179.2123 -175.9235 4.3592 -1.082 179.2007 -70.5417 95.3396 52.9803 -141.1384 167.5891 -26.5296 70.5108 -95.3665 -167.618 26.5047 -53.0125 141.1102 150.0751 -17.2694 -15.8346 176.8209 -150.2519 17.3603 15.8645 -176.5234 -150.0675 17.2683 15.8361 -176.8281 150.2715 -17.3692 -15.84 176.5192 -0.016 167.6316 -167.6456 0.002 -1.097 179.4996 179.1866 -0.2167 1.0927 -179.4911 -179.1813 0.235 -0.0067 -167.53 167.527 0.0036 -0.0196 167.8597 -167.87 0.0092 0.0036 -179.4118 179.4061 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11611 LenP2D= 39258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.57D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00328 0.01477 0.01539 0.01677 0.01698 0.01859 0.01866 0.01900 0.01981 0.02010 0.02042 0.02045 0.02064 0.02098 0.02102 0.02116 0.02137 0.02145 0.02178 0.02192 0.02198 0.02199 0.02227 0.02338 0.02528 0.02896 0.03580 0.05173 0.05254 0.05410 0.05995 0.06013 0.06423 0.08196 0.08428 0.08508 0.09223 0.09263 0.09313 0.10470 0.11008 0.13484 0.14128 0.15374 0.15641 0.15767 0.15797 0.15877 0.15899 0.15997 0.16000 0.16048 0.16080 0.18745 0.20085 0.21896 0.21999 0.22128 0.22163 0.22284 0.22917 0.23123 0.23927 0.24173 0.24360 0.24579 0.25558 0.27126 0.28405 0.29504 0.30355 0.31974 0.33816 0.33839 0.33911 0.33938 0.33985 0.34029 0.34122 0.34244 0.35053 0.35063 0.35107 0.35109 0.35112 0.35113 0.35126 0.35153 0.35289 0.35314 0.36599 0.39567 0.40187 0.40841 0.41115 0.41407 0.42699 0.42995 0.43636 0.44698 0.45204 0.45405 0.45541 0.45874 0.45922 0.47118 0.49941 RFO step: Lambda=-2.97927949D-07. 1 2 0.00071421 0.00000034 0.00000159 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.87884 2.73795 2.64466 2.87885 2.73795 2.64466 3.06127 2.08941 2.08878 3.06126 2.08877 2.08941 2.75072 2.70545 2.70545 2.87814 2.09045 2.08940 2.87814 2.08940 2.09045 2.68298 2.68037 2.68298 2.68037 2.70116 2.07261 2.07261 2.64346 2.07023 2.64346 2.07023 2.66968 2.07365 2.07365 2.66969 2.07230 2.07230 2.69648 2.07072 2.07072 2.12938 2.08621 2.04835 2.12938 2.08620 2.04835 1.97244 1.96380 1.89666 1.87876 1.88600 1.86156 1.97244 1.89665 1.96381 1.88600 1.87876 1.86156 2.08530 2.12776 2.06827 2.08530 2.12777 2.06827 1.96884 1.86947 1.88854 1.94331 1.91723 1.87290 1.96884 1.88854 1.86948 1.91722 1.94331 1.87289 2.11722 2.10104 2.04463 2.11724 2.10102 2.04463 2.11628 2.08379 2.06734 2.11628 2.08379 2.06734 2.12192 2.07759 2.08349 2.12192 2.07759 2.08349 2.10468 2.08684 2.08294 2.10467 2.08684 2.08294 2.10525 2.08844 2.07970 2.10525 2.08844 2.07970 2.09284 2.09799 2.09233 2.09285 2.09799 2.09233 -1.30467 0.82779 2.88523 1.62181 -2.52893 -0.47148 2.66030 -0.41497 -0.27061 2.93731 -2.66064 0.28808 0.27569 -3.05877 1.30469 -2.88521 -0.82777 -1.62178 0.47150 2.52895 -2.66029 0.41498 0.27062 -2.93730 2.66063 -0.28809 -0.27570 3.05876 -0.15851 -2.30281 1.96622 -2.33791 1.80098 -0.21318 1.94088 -0.20342 -2.21758 0.15849 -1.96624 2.30280 -1.94089 2.21757 0.20342 2.33790 0.21317 -1.80098 0.00000 -3.07754 3.07753 0.00000 3.09436 -0.06810 0.01847 3.13918 -3.09436 0.06811 -0.01846 -3.13918 -1.32405 1.59629 0.77847 -2.58437 2.85069 -0.51215 1.32408 -1.59627 -2.85066 0.51218 -0.77846 2.58438 2.67397 -0.32510 -0.25323 3.03089 -2.67597 0.31446 0.25333 -3.03943 -2.67397 0.32510 0.25323 -3.03089 2.67599 -0.31444 -0.25331 3.03945 0.00001 2.95050 -2.95048 0.00001 -0.01872 3.11722 -3.13937 -0.00343 0.01872 -3.11722 3.13937 0.00342 -0.00001 -2.99939 2.99938 -0.00001 -0.00001 2.99117 -2.99119 -0.00002 0.00000 3.13596 -3.13596 0.00000 0.00008 0.00001 0.00004 0.00008 0.00001 0.00004 -0.00007 0.00003 0.00003 -0.00007 0.00003 0.00003 0.00019 0.00001 0.00001 0.00010 0.00004 0.00002 0.00010 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00003 0.00003 0.00004 0.00002 0.00004 0.00002 0.00006 0.00002 0.00002 0.00003 0.00002 0.00002 0.00006 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 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-0.00043 -0.00055 0.00000 0.00007 -0.00007 0.00000 -0.00004 -0.00018 0.00004 -0.00010 0.00004 0.00018 -0.00004 0.00010 -0.00029 -0.00028 -0.00033 -0.00032 -0.00043 -0.00042 0.00031 0.00031 0.00045 0.00045 0.00035 0.00035 0.00008 0.00025 0.00004 0.00021 -0.00003 -0.00015 -0.00004 -0.00016 -0.00008 -0.00025 -0.00004 -0.00021 0.00003 0.00015 0.00003 0.00016 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00015 0.00010 -0.00001 0.00004 0.00015 -0.00010 0.00001 0.00000 0.00017 -0.00017 0.00000 0.00000 -0.00012 0.00013 0.00000 0.00000 -0.00011 0.00011 0.00000 0.00030 -0.00006 0.00014 0.00030 -0.00005 0.00014 -0.00047 0.00009 0.00009 -0.00047 0.00009 0.00009 0.00054 0.00000 0.00000 0.00036 0.00012 0.00007 0.00036 0.00007 0.00012 0.00003 0.00007 0.00003 0.00007 -0.00008 0.00008 0.00008 0.00011 0.00005 0.00011 0.00005 0.00018 0.00005 0.00005 0.00008 0.00004 0.00004 0.00007 0.00006 0.00006 0.00008 -0.00002 0.00005 0.00008 -0.00002 0.00005 0.00011 -0.00026 -0.00020 0.00029 0.00004 0.00001 0.00012 -0.00020 -0.00026 0.00004 0.00030 0.00001 -0.00014 0.00026 -0.00013 -0.00014 0.00027 -0.00013 0.00005 0.00011 0.00027 -0.00053 0.00012 0.00000 0.00005 0.00026 0.00011 0.00013 -0.00053 0.00000 -0.00029 0.00036 -0.00007 -0.00029 0.00037 -0.00007 -0.00005 -0.00018 0.00024 -0.00005 -0.00018 0.00024 0.00018 -0.00006 -0.00012 0.00018 -0.00006 -0.00012 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00005 -0.00016 0.00021 -0.00005 -0.00016 0.00021 -0.00080 -0.00052 -0.00079 -0.00017 0.00011 -0.00016 0.00003 0.00007 -0.00058 -0.00054 0.00000 0.00007 0.00060 0.00068 0.00084 0.00082 0.00055 0.00020 0.00019 -0.00008 -0.00003 -0.00007 0.00058 0.00054 0.00000 -0.00007 -0.00061 -0.00068 0.00081 0.00136 0.00118 0.00084 0.00140 0.00121 0.00065 0.00121 0.00102 -0.00085 -0.00123 -0.00142 -0.00070 -0.00108 -0.00127 -0.00089 -0.00126 -0.00145 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00013 0.00011 -0.00009 -0.00007 0.00013 -0.00010 0.00010 -0.00115 -0.00109 -0.00136 -0.00130 -0.00161 -0.00155 0.00119 0.00113 0.00165 0.00158 0.00139 0.00133 -0.00001 -0.00001 -0.00012 -0.00012 0.00009 0.00021 0.00011 0.00024 0.00000 0.00001 0.00012 0.00012 -0.00009 -0.00021 -0.00012 -0.00024 0.00000 0.00003 -0.00003 0.00000 -0.00011 -0.00024 0.00009 -0.00005 0.00011 0.00025 -0.00009 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00013 -0.00012 0.00000 0.00000 -0.00014 0.00014 0.00000 2.87915 2.73789 2.64480 2.87915 2.73789 2.64480 3.06080 2.08950 2.08887 3.06079 2.08887 2.08950 2.75126 2.70545 2.70545 2.87851 2.09057 2.08947 2.87851 2.08947 2.09057 2.68301 2.68044 2.68301 2.68044 2.70107 2.07269 2.07269 2.64357 2.07028 2.64357 2.07028 2.66986 2.07371 2.07371 2.66977 2.07234 2.07234 2.69655 2.07078 2.07078 2.12946 2.08619 2.04840 2.12946 2.08618 2.04840 1.97255 1.96355 1.89645 1.87905 1.88604 1.86157 1.97255 1.89645 1.96355 1.88604 1.87906 1.86157 2.08516 2.12803 2.06815 2.08516 2.12803 2.06814 1.96889 1.86958 1.88880 1.94278 1.91735 1.87290 1.96889 1.88881 1.86959 1.91734 1.94278 1.87289 2.11693 2.10141 2.04456 2.11695 2.10139 2.04456 2.11623 2.08361 2.06758 2.11622 2.08361 2.06758 2.12210 2.07753 2.08337 2.12210 2.07754 2.08336 2.10469 2.08690 2.08287 2.10469 2.08690 2.08287 2.10527 2.08845 2.07969 2.10528 2.08845 2.07968 2.09279 2.09783 2.09254 2.09280 2.09783 2.09254 -1.30547 0.82727 2.88444 1.62164 -2.52882 -0.47164 2.66033 -0.41490 -0.27119 2.93677 -2.66064 0.28815 0.27629 -3.05810 1.30552 -2.88439 -0.82721 -1.62158 0.47169 2.52887 -2.66032 0.41491 0.27120 -2.93676 2.66063 -0.28816 -0.27631 3.05808 -0.15770 -2.30145 1.96739 -2.33707 1.80237 -0.21197 1.94153 -0.20221 -2.21656 0.15764 -1.96747 2.30138 -1.94159 2.21649 0.20215 2.33701 0.21190 -1.80244 0.00000 -3.07751 3.07751 0.00000 3.09443 -0.06824 0.01857 3.13909 -3.09442 0.06825 -0.01857 -3.13908 -1.32521 1.59520 0.77712 -2.58567 2.84908 -0.51370 1.32527 -1.59514 -2.84902 0.51376 -0.77706 2.58571 2.67397 -0.32510 -0.25334 3.03077 -2.67588 0.31468 0.25344 -3.03919 -2.67397 0.32510 0.25335 -3.03077 2.67590 -0.31465 -0.25343 3.03921 0.00001 2.95052 -2.95050 0.00001 -0.01883 3.11698 -3.13928 -0.00347 0.01883 -3.11698 3.13927 0.00347 0.00000 -2.99940 2.99939 -0.00001 -0.00001 2.99129 -2.99131 -0.00001 0.00000 3.13582 -3.13582 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000026 0.003328 0.000714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.107756e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 3 5 11 4 6 12 7 21 22 8 23 24 6 13 14 9 25 26 10 27 28 15 17 16 18 12 29 30 19 31 20 32 16 33 34 18 35 36 20 37 38 1.5234 1.4489 1.3995 1.5234 1.4489 1.3995 1.62 1.1057 1.1053 1.6199 1.1053 1.1057 1.4556 1.4317 1.4317 1.523 1.1062 1.1057 1.523 1.1057 1.1062 1.4198 1.4184 1.4198 1.4184 1.4294 1.0968 1.0968 1.3989 1.0955 1.3989 1.0955 1.4127 1.0973 1.0973 1.4127 1.0966 1.0966 1.4269 1.0958 1.0958 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 3 5 4 4 6 1 1 1 7 7 21 2 2 2 8 8 23 1 1 6 2 2 5 3 3 3 9 9 25 4 4 4 10 10 27 7 7 15 8 8 16 1 1 12 2 2 11 5 5 19 6 6 20 9 9 16 10 10 15 9 9 18 10 10 17 13 13 20 14 14 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 11 11 6 12 12 7 21 22 21 22 22 8 23 24 23 24 24 6 13 13 5 14 14 9 25 26 25 26 26 10 27 28 27 28 28 15 17 17 16 18 18 12 29 29 11 30 30 19 31 31 20 32 32 16 33 33 15 34 34 18 35 35 17 36 36 20 37 37 19 38 38 122.0045 119.5308 117.362 122.0046 119.5307 117.362 113.0124 112.5176 108.6704 107.645 108.0598 106.6594 113.0123 108.6701 112.518 108.0598 107.645 106.6594 119.4788 121.9119 118.5033 119.4788 121.912 118.5031 112.8061 107.113 108.2052 111.3434 109.8489 107.3094 112.8063 108.2056 107.1132 109.8485 111.3436 107.3087 121.3078 120.3808 117.1484 121.3088 120.3798 117.1484 121.2539 119.3923 118.4499 121.2537 119.3926 118.4498 121.5771 119.0371 119.3751 121.5771 119.0373 119.3749 120.5892 119.5669 119.3437 120.5889 119.5671 119.3438 120.6217 119.659 119.1582 120.6221 119.6587 119.1581 119.9112 120.2062 119.8818 119.9113 120.2062 119.8817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 11 11 11 3 3 11 11 3 3 5 5 6 6 6 12 12 12 4 4 12 12 4 4 6 6 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 13 13 1 1 6 6 2 2 5 5 3 3 25 25 26 26 4 4 27 27 28 28 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 1 1 29 29 5 5 31 31 6 6 32 32 9 9 33 33 9 9 35 35 13 13 37 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 3 3 3 3 3 3 5 5 5 5 11 11 11 11 4 4 4 4 4 4 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 7 21 22 7 21 22 6 13 6 13 12 29 12 29 8 23 24 8 23 24 5 14 5 14 11 30 11 30 9 25 26 9 25 26 9 25 26 10 27 28 10 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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0.24697 0.0804 -0.0001 0.1711 0.1890 -116.8191 -105.0420 -118.9317 0.0023 -13.6826 0.0046 -3.2215 8.5556 -5.3341 0.0023 -13.6826 0.0046 16.0153 -0.0050 1.1265 3.7259 0.0026 2.7236 2.9365 -0.0032 0.0605 0.0025 -2210.5754 -1963.2547 -1180.3633 0.0049 -89.9668 -0.0465 0.0089 -21.9581 -0.0003 -665.9178 -556.4276 -527.1579 0.0097 -20.0840 -0.0141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,13,14,15,17,16,18,7,8,3,4,11,12,9,10,1,2,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s7;s8;s1;s2s11;s5;s6;s9;s10s15;s9;s10s17;s13;s14s19;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881589 0.000000 1.523419 4.319636 0.000000 4.319635 1.523420 5.669942 0.000000 1.448859 2.508722 2.599920 3.874643 0.000000 2.508721 1.448859 3.874643 2.599923 1.455618 0.000000 2.621942 4.815933 1.619953 5.893510 3.364866 4.423301 0.000000 4.815922 2.621939 5.893500 1.619949 4.423302 3.364877 5.663050 0.000000 2.814641 4.019579 2.618513 4.802056 3.254022 3.840370 1.523047 4.301518 0.000000 4.019563 2.814638 4.802042 2.618514 3.840367 3.254031 4.301515 1.523047 2.857713 0.000000 1.399493 2.465256 2.526081 3.805999 2.433444 2.828832 3.463192 4.481991 3.345899 3.908921 0.000000 2.465259 1.399493 3.806003 2.526081 2.828834 2.433444 4.482014 3.463175 3.908949 3.345884 1.429390 0.000000 2.518302 3.804440 3.057912 5.035033 1.431664 2.481422 3.697449 5.445414 3.870064 4.800212 3.754473 4.257916 0.000000 3.804438 2.518304 5.035031 3.057919 2.481420 1.431665 5.445407 3.697479 4.800210 3.870089 4.257914 3.754474 2.822022 0.000000 3.249858 3.825260 3.340854 4.378540 3.909073 4.163811 2.565683 3.818790 1.419774 2.460270 3.159209 3.464107 4.870796 5.264179 0.000000 3.825244 3.249877 4.378517 3.340883 4.163808 3.909089 3.818785 2.565695 2.460275 1.419773 3.464088 3.159217 5.264173 4.870823 1.412733 0.000000 3.337575 3.900043 3.470960 4.478577 3.130028 3.442890 2.552763 3.810116 1.418391 2.459482 4.035183 4.278094 3.486865 4.018088 2.421852 2.803785 0.000000 3.900031 3.337559 4.478574 3.470939 3.442881 3.130021 3.810116 2.552752 2.459476 1.418392 4.278074 4.035169 4.018085 3.486867 2.803778 2.421852 1.412739 0.000000 3.800819 4.307904 4.435229 5.268951 2.470603 2.860234 4.880553 5.648076 4.828463 5.233734 4.899868 5.103758 1.398861 2.446141 5.832095 6.002444 4.073343 4.313702 0.000000 4.307900 3.800821 5.268945 4.435236 2.860230 2.470604 5.648054 4.880583 5.233717 4.828487 5.103755 4.899869 2.446138 1.398861 6.002437 5.832113 4.313697 4.073349 1.426916 0.000000 2.198510 5.011878 1.105669 6.413821 2.867859 4.297872 2.220947 6.693181 3.407951 5.633072 3.393068 4.644929 2.813955 5.271099 4.344494 5.368412 4.013038 5.103885 4.157782 5.228019 0.000000 2.149574 4.846729 1.105333 6.192852 3.477348 4.650169 2.226255 6.483872 3.265033 5.419784 2.626235 4.032058 4.066162 5.917239 3.643256 4.746006 4.353390 5.310669 5.460403 6.257808 1.773412 0.000000 4.846729 2.149571 6.192855 1.105332 4.650168 3.477345 6.483895 2.226250 5.419814 3.265039 4.032056 2.626234 5.917238 4.066161 4.746048 3.643300 5.310684 4.353377 6.257809 5.460402 7.017437 6.548511 0.000000 5.011881 2.198516 6.413822 1.105669 4.297874 2.867862 6.693182 2.220943 5.633073 3.407946 4.644934 3.393076 5.271102 2.813958 5.368426 4.344517 5.103872 4.013004 5.228023 4.157785 7.039684 7.017439 1.773411 0.000000 3.394451 5.607665 2.214182 6.641169 4.360460 5.392394 1.106219 6.354407 2.183987 4.952596 3.975480 5.068276 4.753665 6.489154 2.801279 4.197012 3.418250 4.631651 5.970666 6.746459 2.817350 2.298129 7.110453 7.523992 0.000000 3.280590 5.472129 2.228430 6.535218 3.686206 4.824703 1.105661 6.238573 2.164651 4.869159 4.354161 5.336084 3.589146 5.627380 3.452501 4.617786 2.683790 4.075159 4.631082 5.562868 2.311400 2.977396 7.242687 7.225207 1.781581 0.000000 5.472131 3.280600 6.535216 2.228433 4.824720 3.686234 6.238568 1.105662 4.869150 2.164647 5.336074 4.354158 5.627405 3.589199 4.617780 3.452502 4.075146 2.683771 5.562910 4.631137 7.225219 7.242673 2.977393 2.311402 7.014198 6.656709 0.000000 5.607651 3.394446 6.641157 2.214181 5.392393 4.360468 6.354412 1.106219 4.952607 2.183990 5.068248 3.975459 6.489160 4.753693 4.197026 2.801297 4.631657 3.418246 6.746479 5.970696 7.523987 7.110424 2.298127 2.817350 6.914083 7.014210 1.781574 0.000000 2.160592 3.434865 2.733149 4.636774 3.434961 3.924373 3.654791 5.231615 3.736316 4.585946 1.096779 2.177103 4.656726 5.354236 3.339804 3.827512 4.703668 5.061617 5.887522 6.180100 3.656502 2.373811 4.673166 5.548776 3.864273 4.651730 6.173301 5.660420 0.000000 3.434867 2.160594 4.636779 2.733155 3.924375 3.434962 5.231648 3.654777 4.585986 3.736308 2.177102 1.096779 5.354238 4.656729 3.827550 3.339825 5.061645 4.703661 6.180104 5.887525 5.548771 4.673166 2.373817 3.656515 5.660460 6.173323 4.651725 3.864253 2.474377 0.000000 2.743814 4.687625 2.736382 5.992580 2.184576 3.474095 3.438180 6.341126 4.025447 5.525391 4.110504 4.905276 1.095520 3.917506 5.153608 5.800151 3.865828 4.693253 2.158799 3.437075 2.130052 3.704966 6.823064 6.310849 4.404032 3.150469 6.579941 7.352259 4.833227 5.980307 0.000000 4.687626 2.743821 5.992582 2.736398 3.474095 2.184578 6.341128 3.438227 5.525400 4.025487 4.905277 4.110508 3.917506 1.095520 5.800173 5.153652 4.693262 3.865837 3.437075 2.158798 6.310848 6.823068 3.704970 2.130061 7.352262 6.579925 3.150543 4.404078 5.980309 4.833234 5.012962 0.000000 3.605549 4.491126 3.462896 5.108821 4.569093 4.949608 2.797783 4.681733 2.181149 3.444999 3.306842 3.806831 5.566527 6.165085 1.097331 2.172401 3.420875 3.900971 6.658475 6.919962 4.516990 3.425450 5.294183 6.157910 2.624295 3.804220 5.570951 4.908246 3.115137 3.982605 5.715087 6.718337 0.000000 4.491110 3.605581 5.108792 3.462946 4.949610 4.569119 4.681725 2.797806 3.445005 2.181150 3.806812 3.306856 6.165084 5.566566 2.172403 1.097331 3.900978 3.420876 6.919977 6.658505 6.157888 5.294132 3.425519 4.517038 4.908227 5.570954 3.804232 2.624325 3.982562 3.115166 6.718318 5.715147 2.488223 0.000000 3.740945 4.598344 3.682056 5.256077 3.318427 3.824109 2.777255 4.665292 2.180312 3.441613 4.708510 5.071178 3.199289 4.151839 3.421350 3.900143 1.096614 2.169800 3.618911 4.078864 3.926985 4.677499 6.174777 5.734859 3.711007 2.457275 4.749266 5.561262 5.412975 5.953159 3.439755 4.926527 4.335808 4.997335 0.000000 4.598324 3.740901 5.256073 3.682001 3.824087 3.318396 4.665293 2.777227 3.441606 2.180309 5.071144 4.708473 4.151832 3.199265 3.900135 3.421348 2.169799 1.096613 4.078864 3.618902 5.734873 6.174763 4.677452 3.926911 5.561259 4.749280 2.457240 3.710989 5.953120 5.412943 4.926521 3.439732 4.997328 4.335807 2.481329 0.000000 4.684186 5.403675 5.085588 6.335976 3.461644 3.955929 5.468271 6.645772 5.572035 6.184317 5.874053 6.172911 2.167931 3.436273 6.697437 6.958031 4.780064 5.138819 1.095778 2.189705 4.607937 6.112749 7.338932 6.242155 6.530139 5.020549 6.478677 7.749719 6.813100 7.256085 2.487555 4.337562 7.509973 7.916270 4.117548 4.817068 0.000000 5.403671 4.684189 6.335970 5.085596 3.955925 3.461646 6.645749 5.468308 6.184301 5.572066 6.172908 5.874054 3.436271 2.167932 6.958028 6.697461 5.138812 4.780073 2.189704 1.095778 6.242151 7.338932 6.112749 4.607940 7.749697 6.478634 5.020612 6.530177 7.256082 6.813103 4.337562 2.487553 7.916259 7.510010 4.817059 4.117546 2.518774 0.000000 0.4755586 0.4548315 0.3435923 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= 231 231 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11594 LenP2D= 39143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.69D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.512119582464 -771.623973786159 -0.111854203695 -771.816271341284 -0.192297555124 -771.814606980363 0.001664360920 -771.820840307821 -0.006233327457 -771.821567076342 -0.000726768521 -771.821597060833 -0.000029984491 -771.821597935162 -0.000000874329 -771.821858136910 -0.000260201748 -771.821858874350 -0.000000737440 -771.821858585499 0.000000288851 -771.821859215340 -0.000000629841 -771.821859222532 -0.000000007192 -771.821859223182 -0.000000000650 -771.821859223331 -0.000000000148 -771.821859223310 0.000000000020 -771.821859223358 -0.000000000048 -771.821859223 17 7.686502188757e+02 -4.889708324614e+03 1.800227765769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16135240e-02 -4.20485579e-05 6.73239929e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022672072 -0.019847846 0.009634767 -0.022605388 0.019907932 0.009529655 0.006889686 -0.000175635 0.012012754 0.006963289 0.000159231 0.011932027 0.000698421 -0.009793779 0.000167278 0.000708754 0.009851199 0.000117366 -0.004632748 -0.003184318 -0.013133137 -0.004564120 0.003075918 -0.013147252 0.005911609 -0.018206404 0.003903118 0.005970599 0.018298811 0.003920170 0.005498073 -0.022336071 -0.004763390 0.005510128 0.022229461 -0.004698654 0.008543263 -0.008784017 -0.008867429 0.008564468 0.008700985 -0.008891131 -0.003402923 -0.000223661 0.004421056 -0.003396258 0.000211247 0.004425487 0.004297837 -0.002731260 -0.003692072 0.004239131 0.002665107 -0.003717560 -0.000766902 -0.026762073 0.000134780 -0.000732029 0.026859657 0.000153708 0.004677324 -0.005864948 -0.005654182 -0.002741257 0.001134945 0.005095275 -0.002782729 -0.001109451 0.005145459 0.004652590 0.005854203 -0.005643102 -0.003734106 -0.005346112 0.005145625 0.003466807 -0.001251036 -0.004828667 0.003474001 0.001242195 -0.004812595 -0.003802336 0.005412155 0.005166462 -0.002202227 -0.005366293 0.002347900 -0.002239794 0.005400088 0.002376640 -0.002277807 -0.005842197 0.002520553 -0.002262487 0.005839164 0.002521137 -0.004542068 -0.004461927 0.002499179 -0.004549093 0.004451558 0.002500676 0.002418626 -0.004595757 -0.003747596 0.002463066 0.004626701 -0.003774165 0.004507513 -0.004059140 -0.003170391 0.004451157 0.004021367 -0.003129751 0.026859657 0.008263076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.836589655209 -771.836677877268 -0.000088222059 -771.836677308557 0.000000568711 -771.836455882986 0.000221425571 -771.836456683395 -0.000000800409 -771.836456457432 0.000000225963 -771.836457145040 -0.000000687608 -771.836457162018 -0.000000016978 -771.836457164468 -0.000000002450 -771.836457164627 -0.000000000159 -771.836457164643 -0.000000000016 -771.836457164656 -0.000000000013 -771.836457165 12 7.676537192152e+02 -4.869059942151e+03 1.790551210360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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0.51642 0.25905 0.51642 0.25905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.358176 0.358180 -0.603501 -0.603501 0.279117 0.279109 -0.586240 -0.586242 0.527914 0.527915 -0.452254 -0.452258 -0.446763 -0.446761 -0.418186 -0.418193 -0.410968 -0.410961 -0.258397 -0.258396 0.212951 0.220940 0.220940 0.212951 0.217350 0.213936 0.213937 0.217349 0.229292 0.229292 0.233193 0.233193 0.224757 0.224758 0.234158 0.234157 0.224529 0.224529 0.00000 -2.48866463e-02 6.83945324e-06 6.92109697e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0633 0.0000 0.1759 0.1869 -116.8951 -103.7698 -119.7271 0.0039 -13.5734 0.0041 -3.4311 9.6942 -6.2631 0.0039 -13.5734 0.0041 13.6803 -0.0002 2.0505 2.7257 -0.0016 2.1994 2.5508 0.0001 0.4108 -0.0003 -2199.0227 -2046.9158 -1152.6646 0.0453 -75.3636 0.0003 0.0010 -2.6157 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AuxInfo=1/0/N:19,20,13,14,15,17,16,18,7,8,3,4,11,12,9,10,1,2,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s7;s8;s1;s2s11;s5;s6;s9;s10s15;s9;s10s17;s13;s14s19;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000138240 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,13,14,15,17,16,18,7,8,3,4,11,12,9,10,1,2,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s7;s8;s1;s2s11;s5;s6;s9;s10s15;s9;s10s17;s13;s14s19;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26819.inp" -scrdir="/scratch/" chk=000138240-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138240 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000086 0.033758 0.011693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.299463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.0186053325 236 552 236 69 69 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,13,14,15,17,16,18,7,8,3,4,11,12,9,10,1,2,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s7;s8;s1;s2s11;s5;s6;s9;s10s15;s9;s10s17;s13;s14s19;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881589 0.000000 1.523419 4.319635 0.000000 4.319635 1.523420 5.669941 0.000000 1.448859 2.508723 2.599920 3.874643 0.000000 2.508721 1.448859 3.874643 2.599922 1.455618 0.000000 2.621943 4.815933 1.619954 5.893510 3.364867 4.423302 0.000000 4.815922 2.621939 5.893500 1.619949 4.423302 3.364876 5.663050 0.000000 2.814640 4.019578 2.618513 4.802056 3.254022 3.840369 1.523047 4.301518 0.000000 4.019563 2.814638 4.802042 2.618514 3.840366 3.254031 4.301514 1.523048 2.857712 0.000000 1.399494 2.465256 2.526082 3.805998 2.433445 2.828832 3.463192 4.481990 3.345898 3.908921 0.000000 2.465259 1.399492 3.806002 2.526081 2.828834 2.433444 4.482014 3.463175 3.908948 3.345884 1.429389 0.000000 2.518301 3.804440 3.057912 5.035032 1.431664 2.481422 3.697449 5.445414 3.870063 4.800211 3.754473 4.257915 0.000000 3.804438 2.518305 5.035031 3.057919 2.481420 1.431665 5.445407 3.697479 4.800209 3.870089 4.257914 3.754473 2.822022 0.000000 3.249858 3.825260 3.340853 4.378540 3.909073 4.163811 2.565682 3.818791 1.419773 2.460270 3.159209 3.464108 4.870795 5.264179 0.000000 3.825245 3.249878 4.378517 3.340883 4.163809 3.909089 3.818785 2.565696 2.460275 1.419773 3.464088 3.159218 5.264172 4.870823 1.412733 0.000000 3.337575 3.900043 3.470959 4.478576 3.130028 3.442890 2.552764 3.810116 1.418391 2.459481 4.035183 4.278093 3.486864 4.018088 2.421851 2.803785 0.000000 3.900032 3.337560 4.478574 3.470939 3.442881 3.130021 3.810116 2.552752 2.459476 1.418391 4.278074 4.035169 4.018084 3.486868 2.803777 2.421852 1.412739 0.000000 3.800819 4.307904 4.435229 5.268951 2.470603 2.860234 4.880553 5.648076 4.828462 5.233733 4.899868 5.103757 1.398860 2.446141 5.832094 6.002444 4.073344 4.313702 0.000000 4.307899 3.800822 5.268945 4.435236 2.860229 2.470604 5.648054 4.880583 5.233717 4.828487 5.103755 4.899869 2.446138 1.398862 6.002436 5.832114 4.313697 4.073348 1.426915 0.000000 2.198510 5.011878 1.105669 6.413820 2.867858 4.297872 2.220947 6.693180 3.407950 5.633071 3.393068 4.644929 2.813955 5.271099 4.344494 5.368412 4.013037 5.103885 4.157782 5.228018 0.000000 2.149573 4.846728 1.105332 6.192851 3.477348 4.650169 2.226254 6.483871 3.265032 5.419783 2.626235 4.032057 4.066162 5.917239 3.643256 4.746006 4.353389 5.310669 5.460402 6.257807 1.773411 0.000000 4.846729 2.149571 6.192856 1.105332 4.650169 3.477345 6.483896 2.226249 5.419814 3.265039 4.032056 2.626235 5.917238 4.066161 4.746048 3.643300 5.310684 4.353377 6.257809 5.460402 7.017437 6.548511 0.000000 5.011882 2.198517 6.413822 1.105669 4.297875 2.867862 6.693183 2.220942 5.633073 3.407947 4.644934 3.393076 5.271102 2.813959 5.368427 4.344518 5.103872 4.013004 5.228023 4.157786 7.039684 7.017439 1.773411 0.000000 3.394450 5.607664 2.214181 6.641169 4.360459 5.392394 1.106218 6.354407 2.183986 4.952596 3.975480 5.068275 4.753664 6.489154 2.801279 4.197011 3.418250 4.631650 5.970666 6.746458 2.817349 2.298128 7.110453 7.523992 0.000000 3.280590 5.472129 2.228431 6.535218 3.686206 4.824704 1.105662 6.238574 2.164652 4.869159 4.354162 5.336084 3.589145 5.627380 3.452501 4.617787 2.683790 4.075159 4.631082 5.562868 2.311400 2.977396 7.242688 7.225208 1.781581 0.000000 5.472131 3.280601 6.535217 2.228433 4.824720 3.686234 6.238569 1.105662 4.869151 2.164647 5.336074 4.354158 5.627405 3.589200 4.617780 3.452503 4.075147 2.683771 5.562911 4.631137 7.225219 7.242673 2.977393 2.311402 7.014198 6.656710 0.000000 5.607651 3.394446 6.641156 2.214181 5.392393 4.360468 6.354411 1.106219 4.952607 2.183990 5.068247 3.975459 6.489159 4.753693 4.197026 2.801297 4.631656 3.418246 6.746479 5.970696 7.523987 7.110424 2.298127 2.817350 6.914082 7.014210 1.781573 0.000000 2.160592 3.434864 2.733149 4.636774 3.434962 3.924373 3.654791 5.231615 3.736315 4.585946 1.096779 2.177103 4.656726 5.354236 3.339804 3.827512 4.703668 5.061617 5.887522 6.180100 3.656501 2.373811 4.673166 5.548776 3.864272 4.651730 6.173301 5.660420 0.000000 3.434867 2.160594 4.636779 2.733155 3.924376 3.434963 5.231649 3.654777 4.585986 3.736308 2.177101 1.096780 5.354238 4.656729 3.827550 3.339825 5.061645 4.703662 6.180104 5.887525 5.548771 4.673166 2.373818 3.656515 5.660459 6.173324 4.651726 3.864254 2.474377 0.000000 2.743814 4.687625 2.736382 5.992580 2.184575 3.474094 3.438180 6.341126 4.025447 5.525390 4.110504 4.905275 1.095520 3.917506 5.153607 5.800151 3.865827 4.693253 2.158799 3.437074 2.130052 3.704966 6.823064 6.310849 4.404032 3.150469 6.579941 7.352258 4.833227 5.980306 0.000000 4.687626 2.743822 5.992582 2.736398 3.474094 2.184578 6.341128 3.438227 5.525399 4.025487 4.905277 4.110509 3.917506 1.095520 5.800173 5.153653 4.693263 3.865838 3.437075 2.158798 6.310848 6.823067 3.704971 2.130062 7.352262 6.579925 3.150543 4.404078 5.980309 4.833235 5.012961 0.000000 3.605549 4.491125 3.462895 5.108820 4.569093 4.949608 2.797782 4.681733 2.181148 3.444999 3.306842 3.806831 5.566526 6.165085 1.097331 2.172401 3.420875 3.900971 6.658475 6.919962 4.516990 3.425449 5.294183 6.157910 2.624295 3.804220 5.570951 4.908246 3.115136 3.982605 5.715086 6.718337 0.000000 4.491110 3.605581 5.108791 3.462946 4.949610 4.569118 4.681724 2.797806 3.445004 2.181150 3.806811 3.306856 6.165083 5.566566 2.172403 1.097330 3.900977 3.420876 6.919976 6.658505 6.157887 5.294131 3.425519 4.517038 4.908226 5.570954 3.804231 2.624325 3.982561 3.115166 6.718317 5.715147 2.488223 0.000000 3.740945 4.598345 3.682056 5.256077 3.318427 3.824108 2.777255 4.665293 2.180313 3.441613 4.708510 5.071178 3.199288 4.151840 3.421350 3.900143 1.096614 2.169801 3.618911 4.078863 3.926985 4.677498 6.174777 5.734859 3.711007 2.457275 4.749267 5.561262 5.412975 5.953159 3.439754 4.926527 4.335808 4.997335 0.000000 4.598324 3.740901 5.256073 3.682001 3.824087 3.318396 4.665293 2.777227 3.441607 2.180309 5.071144 4.708473 4.151831 3.199266 3.900135 3.421348 2.169799 1.096613 4.078864 3.618902 5.734874 6.174763 4.677452 3.926911 5.561259 4.749281 2.457240 3.710989 5.953120 5.412944 4.926521 3.439732 4.997328 4.335807 2.481329 0.000000 4.684186 5.403676 5.085589 6.335976 3.461644 3.955929 5.468271 6.645772 5.572035 6.184317 5.874053 6.172911 2.167932 3.436273 6.697436 6.958032 4.780064 5.138819 1.095778 2.189705 4.607938 6.112749 7.338933 6.242155 6.530139 5.020549 6.478678 7.749719 6.813100 7.256086 2.487555 4.337562 7.509973 7.916269 4.117548 4.817068 0.000000 5.403671 4.684189 6.335970 5.085596 3.955925 3.461645 6.645750 5.468308 6.184301 5.572065 6.172908 5.874053 3.436270 2.167932 6.958027 6.697461 5.138812 4.780072 2.189704 1.095778 6.242151 7.338931 6.112749 4.607940 7.749696 6.478633 5.020612 6.530176 7.256082 6.813103 4.337561 2.487552 7.916258 7.510009 4.817059 4.117546 2.518774 0.000000 C20H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,13,14,15,17,16,18,7,8,3,4,11,12,9,10,1,2,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4;s7;s8;s1;s2s11;s5;s6;s9;s10s15;s9;s10s17;s13;s14s19;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4755586 0.4548316 0.3435923 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= 12246 NPrTT= 62602 LenC2= 11594 LenP2D= 39143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.69D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.551643768863 -771.654270616955 -0.102626848092 -771.830826140997 -0.176555524042 -771.827518760761 0.003307380236 -771.835472910564 -0.007954149803 -771.836039063039 -0.000566152474 -771.836071377745 -0.000032314707 -771.836073966882 -0.000002589137 -771.836487209140 -0.000413242257 -771.836487899979 -0.000000690839 -771.836487701782 0.000000198197 -771.836488108270 -0.000000406488 -771.836488125941 -0.000000017671 -771.836488127185 -0.000000001245 -771.836488127372 -0.000000000186 -771.836488127403 -0.000000000031 -771.836488127361 0.000000000042 -771.836488127 17 7.676534943648e+02 -4.869059559139e+03 1.790550971314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729623. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 6.17D+02 1.39D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.34D+02 2.77D+00. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.04D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.72D-04 1.50D-03. 76 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 3.00D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.05D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.80D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.160 -0.002 228.660 45.515 0.003 150.972 438.389 -0.006 522.859 171.174 0.011 307.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3280S 2017-07-12T17:12:51.000+02:00 -9.90916 -9.90895 -9.90601 -9.90599 -9.90390 -9.90389 -9.90333 -9.90306 -9.90213 -9.90212 -9.90127 -9.90124 -9.90087 -9.90085 -9.89585 -9.89558 -9.89317 -9.89286 -9.89067 -9.89036 -0.79351 -0.76923 -0.74255 -0.73643 -0.69185 -0.68155 -0.66694 -0.65959 -0.65925 -0.61160 -0.59611 -0.55570 -0.55060 -0.53544 -0.53395 -0.51391 -0.49373 -0.45340 -0.45325 -0.43833 -0.41889 -0.40814 -0.40294 -0.39495 -0.39486 -0.38788 -0.37853 -0.37269 -0.36400 -0.36023 -0.34803 -0.34665 -0.34194 -0.32637 -0.32033 -0.32007 -0.31308 -0.29910 -0.29122 -0.28951 -0.28729 -0.28222 -0.27560 -0.25603 -0.23745 -0.22829 -0.19545 -0.19425 -0.17972 -0.06608 -0.04768 -0.03237 -0.01505 -0.01119 0.04487 0.07834 0.08044 0.08598 0.09150 0.10620 0.11188 0.11726 0.11743 0.12586 0.12790 0.13521 0.13616 0.13981 0.14073 0.15680 0.16272 0.16342 0.17036 0.18361 0.18709 0.19204 0.20411 0.20466 0.21335 0.21709 0.22293 0.22446 0.23907 0.24476 0.25503 0.25950 0.25958 0.26164 0.26608 0.27388 0.28129 0.29329 0.29571 0.30482 0.31117 0.31455 0.32046 0.32978 0.33548 0.34070 0.34484 0.35319 0.35793 0.36159 0.36236 0.36782 0.37210 0.37330 0.38192 0.38458 0.39081 0.39601 0.39798 0.40325 0.40688 0.41133 0.42219 0.42533 0.42628 0.43187 0.44230 0.44440 0.45512 0.45735 0.48083 0.48523 0.48644 0.50345 0.51204 0.52428 0.54226 0.55082 0.56203 0.57696 0.58543 0.59000 0.59260 0.60605 0.62010 0.62508 0.63821 0.63959 0.65784 0.67012 0.68893 0.69263 0.70717 0.72391 0.73885 0.75364 0.76581 0.76630 0.78586 0.80032 0.81883 0.84224 0.84957 0.87641 0.87915 0.89116 0.91806 0.92873 0.93402 0.94657 0.95254 0.96344 0.99523 0.99934 1.00723 1.03805 1.05630 1.07783 1.08552 1.09656 1.10185 1.11122 1.13073 1.14370 1.16351 1.16836 1.17298 1.19695 1.21006 1.22496 1.23610 1.25489 1.26407 1.26923 1.28822 1.35951 1.39149 1.46092 1.47336 1.47944 1.53115 1.54869 22.26502 22.40087 22.49329 22.55678 22.58477 22.59040 22.59568 22.61695 22.62953 22.63274 22.65995 22.66889 22.69850 22.70277 22.71054 22.72710 22.76063 22.77458 22.79505 22.84698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.358410 0.358412 -0.603326 -0.603325 0.278481 0.278475 -0.586036 -0.586037 0.527703 0.527703 -0.452159 -0.452164 -0.446470 -0.446469 -0.418173 -0.418180 -0.410891 -0.410885 -0.258370 -0.258369 0.212926 0.220845 0.220845 0.212926 0.217342 0.213836 0.213837 0.217341 0.229241 0.229241 0.233168 0.233168 0.224805 0.224807 0.234145 0.234145 0.224527 0.224527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C C C C C C C C C 0.358410 0.358412 -0.169556 -0.169554 0.278481 0.278475 -0.154859 -0.154859 0.527703 0.527703 -0.222918 -0.222923 -0.213302 -0.213301 -0.193368 -0.193374 -0.176746 -0.176740 -0.033843 -0.033842 0.00000 3.36795757e-02 1.93148479e-06 6.51995450e-02 2.07160209e+02 -1.64368571e-03 2.28660354e+02 4.55149338e+01 3.00726867e-03 1.50971764e+02 -5.4779 -4.6167 -0.0007 -0.0005 -0.0002 18.0619 33.1427 49.7768 112.4565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1078 49.7721 112.4539 121.5133 174.9528 188.1506 224.2059 245.6262 260.4009 298.7497 314.7494 326.5819 380.8198 422.9654 427.9297 438.9218 459.1804 472.6595 496.7590 506.6674 531.5963 532.1399 583.3191 630.5645 652.2617 659.1690 681.5453 690.0097 725.9892 758.7176 766.6852 777.4468 778.6200 788.7668 792.0291 804.6915 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