Gaussian 09 GINC-KIMIK2025 CBGUSER 000185736 EM64L-G09RevD.01 10-Oct-2017 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 312.2781999999998 0 1 AuxInfo=1/0/N:26,25,24,23,21,20,22,19,17,16,15,13,18,14,11,10,12,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s3;s8s10;s9;s4;s8;s5;s6;s7;s12s14;s9;s13;s16s20;s12;s15;s17s23;s19;s22s25;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16530.inp" -scrdir="/scratch/" chk=000185736.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185736 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 12 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 2 3 4 8 9 5 10 6 13 7 15 7 16 17 11 14 12 19 11 27 28 18 22 20 29 18 30 23 31 21 32 24 33 34 25 35 21 36 37 26 38 24 39 40 26 41 42 1.4407 1.4051 1.4655 1.4117 1.4584 1.4634 1.4272 1.4143 1.4174 1.4137 1.4161 1.4631 1.4162 1.4153 1.4263 1.4453 1.4167 1.4236 1.3711 1.0914 1.089 1.4453 1.4223 1.3851 1.0923 1.3575 1.0895 1.3854 1.0913 1.3847 1.091 1.3854 1.0912 1.0891 1.3798 1.092 1.4082 1.0888 1.0885 1.3791 1.0888 1.4081 1.0887 1.0886 1.4156 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 2 2 3 1 1 8 1 1 5 1 1 6 3 3 7 4 4 7 5 5 6 2 2 11 2 2 12 3 3 11 8 8 10 9 9 18 4 4 20 8 8 18 5 5 23 6 6 21 7 7 24 12 12 14 9 9 25 13 13 21 16 16 20 12 12 26 15 15 24 17 17 23 19 19 26 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 4 8 9 9 5 10 10 6 13 13 7 15 15 7 16 16 6 17 17 11 14 14 12 19 19 11 27 27 10 28 28 18 22 22 20 29 29 18 30 30 23 31 31 21 32 32 24 33 33 14 34 34 25 35 35 21 36 36 20 37 37 26 38 38 24 39 39 23 40 40 26 41 41 25 42 42 118.5868 123.4894 117.7732 118.0334 124.344 117.547 119.9303 119.3728 120.6925 119.8701 121.3042 118.573 119.7352 121.1865 119.003 119.662 119.2969 120.9303 119.1404 119.2238 121.5879 119.893 120.1312 119.9752 119.3303 122.4767 118.0024 120.612 118.8939 120.4614 120.061 119.0172 120.8871 119.7434 119.9592 120.2052 121.0778 119.4584 119.4557 120.7592 117.8698 121.364 120.9418 119.3091 119.7463 120.922 119.2404 119.8289 120.8874 119.2511 119.8615 120.2377 118.2026 121.5103 121.0396 119.2541 119.6928 120.0128 120.3029 119.6828 119.7721 120.4999 119.7168 120.4286 118.9865 120.5783 119.9846 120.3822 119.6324 119.9226 120.4237 119.6537 120.3691 120.4071 119.2218 119.8293 120.8029 119.3581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 4 4 2 2 4 4 2 2 3 3 1 1 9 9 1 1 8 8 1 1 10 10 1 1 5 5 1 1 13 13 1 1 6 6 3 3 15 15 3 3 7 7 4 4 16 16 4 4 7 7 5 5 6 6 2 2 14 14 2 2 11 11 2 2 19 19 2 2 12 12 3 3 27 27 9 9 22 22 9 9 18 18 4 4 29 29 8 8 30 30 5 5 31 31 6 6 32 32 7 7 33 33 9 9 35 35 13 13 36 36 12 12 38 38 15 15 39 39 19 19 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 13 13 13 13 7 7 7 7 15 15 15 15 7 7 7 7 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 12 12 12 12 19 19 19 19 11 11 11 11 18 18 18 18 22 22 22 22 20 20 20 20 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 24 24 24 24 26 26 26 26 8 9 8 9 5 10 5 10 6 13 6 13 11 14 11 14 12 19 12 19 7 15 7 15 11 27 11 27 7 16 7 16 20 29 20 29 6 17 6 17 23 31 23 31 5 17 5 17 21 32 21 32 24 33 24 33 10 28 10 28 18 30 18 30 18 22 18 22 25 35 25 35 8 28 8 28 14 34 14 34 26 38 26 38 21 36 21 36 12 34 12 34 24 39 24 39 20 37 20 37 23 40 23 40 26 41 26 41 16 37 16 37 25 42 25 42 17 40 17 40 22 42 22 42 22.1549 -154.5991 -153.2793 29.9667 162.9559 -16.2839 -21.3472 159.4131 -164.4313 21.4264 20.0998 -154.0425 -13.3682 166.9189 163.6091 -16.1038 -167.066 18.0539 16.1655 -158.7145 7.6302 -169.1843 -173.1402 10.0453 1.3468 -176.584 -177.887 4.1822 -4.9016 178.8886 169.3999 -6.8099 179.7725 0.8119 5.5562 -173.4044 7.8583 -174.6193 -175.2576 2.2648 175.3173 -4.0839 -1.52 179.0788 -9.0528 173.4856 167.0937 -10.3679 3.4905 -177.5784 -172.6699 6.2612 -1.4426 178.6045 176.0169 -3.936 -1.4524 -179.33 178.2609 0.3834 5.4719 -173.5791 -174.2407 6.7082 -5.7198 177.7645 169.3889 -7.1269 -179.4566 1.8803 5.5986 -173.0645 7.6851 -174.4776 -174.4167 3.4206 -5.2725 177.2446 171.2346 -6.2484 3.8581 -177.0687 -172.6414 6.4318 -0.8116 179.6427 178.149 -1.3967 5.5238 -177.0781 -175.4587 1.9394 -0.1032 -179.7612 179.2954 -0.3626 1.3099 -179.9101 -177.615 1.165 -0.1852 179.9166 179.7674 -0.1307 -0.685 179.8288 177.9723 -1.5138 -2.6709 178.5394 176.8776 -1.912 1.1819 -179.9585 -177.8765 0.9832 0.9669 -179.1342 -179.3725 0.5264 -2.7873 178.3365 176.705 -2.1712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15642 LenP2D= 50153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.22D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00758 0.01517 0.01595 0.01645 0.01692 0.01704 0.01720 0.01729 0.01754 0.01765 0.01780 0.01822 0.01888 0.01917 0.01990 0.01999 0.02013 0.02017 0.02030 0.02040 0.02042 0.02066 0.02073 0.02079 0.02087 0.02112 0.02118 0.02121 0.02140 0.02145 0.02152 0.02181 0.02195 0.02215 0.02222 0.02254 0.02313 0.02455 0.05275 0.14437 0.15739 0.15966 0.15977 0.15981 0.15985 0.15988 0.15992 0.15995 0.15996 0.15998 0.16000 0.16008 0.16042 0.16084 0.16163 0.21843 0.21970 0.22000 0.22206 0.22356 0.22561 0.22680 0.22939 0.23609 0.23985 0.24078 0.24347 0.24439 0.24499 0.24583 0.24776 0.25894 0.28854 0.33985 0.34566 0.34609 0.34661 0.34671 0.34683 0.34756 0.34813 0.34872 0.34909 0.34929 0.34941 0.34951 0.34961 0.34970 0.34982 0.34986 0.35052 0.36002 0.37000 0.37074 0.37761 0.38725 0.39176 0.39455 0.39778 0.40261 0.40497 0.40694 0.41115 0.41612 0.42155 0.42575 0.42797 0.43011 0.43494 0.43786 0.44275 0.46648 0.46687 0.47360 0.47661 0.47969 0.48840 0.49461 0.51043 0.51813 RFO step: Lambda=-9.60631773D-08. 1 2 0.00049059 0.00000013 0.00000018 0.00000017 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 R42 R43 R44 R45 R46 R47 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 A73 A74 A75 A76 A77 A78 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.75740 2.70753 2.79284 2.72105 2.77926 2.78130 2.71260 2.72004 2.70323 2.71427 2.69909 2.77721 2.69808 2.69498 2.70702 2.72736 2.73510 2.70867 2.62192 2.06580 2.07119 2.72647 2.70482 2.64678 2.06334 2.61002 2.07161 2.64987 2.06636 2.64800 2.06711 2.64992 2.06718 2.07141 2.64551 2.06393 2.68405 2.06976 2.07010 2.64176 2.07241 2.68303 2.06998 2.06988 2.69409 2.07020 2.07003 2.07078 2.16414 2.04287 2.05622 2.18214 2.04253 2.09333 2.07853 2.11132 2.09843 2.11613 2.06090 2.09398 2.11818 2.06894 2.08878 2.07598 2.11644 2.07215 2.07693 2.13306 2.09063 2.10444 2.08801 2.08383 2.14961 2.04516 2.10870 2.09192 2.08060 2.10260 2.07421 2.10502 2.09323 2.09380 2.09422 2.12621 2.07871 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0.00002 0.00009 0.00001 0.00003 -0.00009 0.00008 0.00004 0.00003 -0.00007 0.00004 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00008 0.00006 -0.00002 0.00005 -0.00003 0.00004 -0.00002 0.00000 0.00009 -0.00006 -0.00003 0.00004 -0.00014 0.00013 -0.00002 -0.00020 0.00021 -0.00009 -0.00002 0.00010 -0.00004 0.00003 0.00000 -0.00006 0.00010 -0.00005 0.00001 -0.00014 0.00013 -0.00006 -0.00008 0.00013 -0.00005 -0.00006 0.00011 -0.00003 -0.00001 0.00004 0.00000 -0.00013 0.00013 -0.00011 -0.00007 0.00018 0.00005 0.00002 -0.00007 0.00000 0.00010 -0.00010 -0.00009 0.00003 0.00006 0.00000 0.00010 -0.00011 0.00005 0.00006 -0.00011 0.00000 0.00014 -0.00013 0.00007 0.00007 -0.00013 0.00004 0.00024 -0.00025 -0.00004 -0.00039 -0.00019 -0.00012 0.00008 0.00017 -0.00006 -0.00011 -0.00033 0.00016 0.00017 -0.00003 -0.00003 -0.00006 -0.00031 0.00015 -0.00010 0.00032 0.00061 0.00012 0.00041 0.00015 0.00028 0.00035 0.00049 0.00015 -0.00001 0.00036 0.00021 0.00001 0.00010 -0.00021 -0.00011 -0.00029 0.00014 -0.00058 -0.00015 -0.00009 0.00002 0.00020 0.00030 0.00006 -0.00038 0.00022 -0.00022 -0.00006 0.00002 -0.00023 -0.00015 0.00000 0.00001 0.00044 0.00045 -0.00023 0.00002 -0.00024 0.00002 -0.00006 -0.00005 -0.00006 -0.00004 -0.00016 -0.00007 0.00006 0.00015 0.00019 0.00010 -0.00005 -0.00014 0.00007 -0.00019 -0.00008 -0.00035 0.00007 0.00013 -0.00002 0.00004 -0.00010 -0.00020 0.00000 -0.00010 0.00006 0.00003 -0.00004 -0.00007 0.00004 -0.00003 0.00003 -0.00004 -0.00010 0.00017 -0.00020 0.00006 -0.00009 -0.00011 -0.00016 -0.00019 0.00011 -0.00004 0.00010 -0.00005 -0.00012 -0.00012 -0.00004 -0.00003 0.00009 0.00011 0.00013 0.00014 -0.00008 0.00004 0.00002 0.00014 -0.00006 0.00009 -0.00032 -0.00017 0.00019 0.00007 0.00019 0.00006 2.75745 2.70746 2.79299 2.72091 2.77931 2.78147 2.71267 2.71995 2.70328 2.71418 2.69918 2.77739 2.69816 2.69506 2.70701 2.72751 2.73493 2.70873 2.62192 2.06580 2.07119 2.72660 2.70484 2.64681 2.06330 2.60995 2.07163 2.64985 2.06634 2.64800 2.06708 2.64990 2.06716 2.07144 2.64550 2.06395 2.68406 2.06978 2.07012 2.64177 2.07241 2.68304 2.07000 2.06991 2.69418 2.07021 2.07006 2.07069 2.16422 2.04291 2.05625 2.18207 2.04257 2.09328 2.07857 2.11132 2.09843 2.11614 2.06093 2.09398 2.11810 2.06900 2.08877 2.07604 2.11641 2.07218 2.07691 2.13306 2.09072 2.10438 2.08798 2.08387 2.14947 2.04529 2.10868 2.09171 2.08081 2.10252 2.07419 2.10512 2.09319 2.09383 2.09423 2.12615 2.07881 2.07803 2.11357 2.06204 2.10757 2.12113 2.09361 2.06777 2.12319 2.08780 2.07122 2.11956 2.09066 2.07289 2.09627 2.07325 2.11128 2.12364 2.08263 2.07678 2.09100 2.09238 2.09964 2.08497 2.09704 2.10039 2.11274 2.06866 2.10124 2.09078 2.09438 2.09782 2.08847 2.09665 2.09802 2.10367 2.08739 2.09208 2.08148 2.10385 2.09733 0.37103 -2.69528 -2.65600 0.56087 2.85141 -0.28487 -0.39678 2.75012 -2.92264 0.35449 0.33183 -2.67422 -0.19655 2.96061 2.87584 -0.25018 -2.96615 0.28086 0.25019 -2.78598 0.16135 -2.90955 -2.98565 0.22663 0.01739 -3.05610 -3.11883 0.09086 -0.02783 -3.10290 2.98245 -0.09262 3.08878 -0.03130 0.07990 -3.04018 0.15042 -3.03887 -3.05989 0.03401 3.05559 -0.04620 -0.01629 -3.11809 -0.21440 2.97649 2.85908 -0.23321 0.03920 3.13273 -3.03477 0.05876 -0.02770 3.10024 3.06446 -0.09079 -0.06907 3.12825 3.05710 -0.02876 0.07714 -3.06663 -3.04891 0.09051 -0.08183 3.12668 2.96057 -0.11411 3.12257 -0.00064 0.08422 -3.03899 0.16265 -3.03567 -3.04662 0.03825 -0.09847 3.11653 2.97619 -0.09200 0.06255 -3.11437 -3.01208 0.09418 -0.01046 -3.13237 3.10963 -0.01228 0.10279 -3.11383 -3.03658 0.02999 -0.00893 -3.12835 3.09344 -0.02598 0.03123 3.13030 -3.06274 0.03632 0.00246 3.13523 -3.12561 0.00716 -0.00033 -3.13215 3.12294 -0.00889 -0.04599 3.13822 3.07584 -0.02314 0.02380 3.13036 -3.08181 0.02475 0.01603 -3.11673 3.13540 0.00264 -0.05550 3.12100 3.07630 -0.03039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.002871 0.000491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228834e-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 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 2 3 4 8 9 5 10 6 13 7 15 7 16 17 11 14 12 19 11 27 28 18 22 20 29 18 30 23 31 21 32 24 33 34 25 35 21 36 37 26 38 24 39 40 26 41 42 1.4592 1.4328 1.4779 1.4399 1.4707 1.4718 1.4354 1.4394 1.4305 1.4363 1.4283 1.4696 1.4278 1.4261 1.4325 1.4433 1.4474 1.4334 1.3875 1.0932 1.096 1.4428 1.4313 1.4006 1.0919 1.3812 1.0962 1.4023 1.0935 1.4013 1.0939 1.4023 1.0939 1.0961 1.3999 1.0922 1.4203 1.0953 1.0955 1.398 1.0967 1.4198 1.0954 1.0953 1.4256 1.0955 1.0954 -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 = 0.0001|-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 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 A73 A74 A75 A76 A77 A78 2 2 3 1 1 8 1 1 5 1 1 6 3 3 7 4 4 7 5 5 6 2 2 11 2 2 12 3 3 11 8 8 10 9 9 18 4 4 20 8 8 18 5 5 23 6 6 21 7 7 24 12 12 14 9 9 25 13 13 21 16 16 20 12 12 26 15 15 24 17 17 23 19 19 26 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 4 8 9 9 5 10 10 6 13 13 7 15 15 7 16 16 6 17 17 11 14 14 12 19 19 11 27 27 10 28 28 18 22 22 20 29 29 18 30 30 23 31 31 21 32 32 24 33 33 14 34 34 25 35 35 21 36 36 20 37 37 26 38 38 24 39 39 23 40 40 26 41 41 25 42 42 118.647 123.9964 117.0479 117.8129 125.0274 117.0284 119.9388 119.0908 120.9698 120.2312 121.2454 118.0811 119.9762 121.3629 118.5413 119.6785 118.9451 121.263 118.7254 118.9992 122.2153 119.7844 120.5758 119.6339 119.3947 123.1637 117.1793 120.8194 119.858 119.2097 120.4704 118.8435 120.6088 119.933 119.966 119.9901 121.8226 119.1014 119.0649 121.098 118.1543 120.7476 121.5352 119.9598 118.4671 121.653 119.6252 118.6657 121.4435 119.7864 118.7655 120.1075 118.7962 120.96 121.6818 119.3294 118.9805 119.8027 119.8831 120.3045 119.4597 120.1458 120.3494 121.0563 118.5238 120.3889 119.7928 119.993 120.2023 119.658 120.126 120.2141 120.5316 119.5911 119.8749 119.2562 120.5375 120.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 4 4 2 2 4 4 2 2 3 3 1 1 9 9 1 1 8 8 1 1 10 10 1 1 5 5 1 1 13 13 1 1 6 6 3 3 15 15 3 3 7 7 4 4 16 16 4 4 7 7 5 5 6 6 2 2 14 14 2 2 11 11 2 2 19 19 2 2 12 12 3 3 27 27 9 9 22 22 9 9 18 18 4 4 29 29 8 8 30 30 5 5 31 31 6 6 32 32 7 7 33 33 9 9 35 35 13 13 36 36 12 12 38 38 15 15 39 39 19 19 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 13 13 13 13 7 7 7 7 15 15 15 15 7 7 7 7 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 12 12 12 12 19 19 19 19 11 11 11 11 18 18 18 18 22 22 22 22 20 20 20 20 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 24 24 24 24 26 26 26 8 9 8 9 5 10 5 10 6 13 6 13 11 14 11 14 12 19 12 19 7 15 7 15 11 27 11 27 7 16 7 16 20 29 20 29 6 17 6 17 23 31 23 31 5 17 5 17 21 32 21 32 24 33 24 33 10 28 10 28 18 30 18 30 18 22 18 22 25 35 25 35 8 28 8 28 14 34 14 34 26 38 26 38 21 36 21 36 12 34 12 34 24 39 24 39 20 37 20 37 23 40 23 40 26 41 26 41 16 37 16 37 25 42 25 42 17 40 17 40 22 42 22 21.2566 -154.4419 -152.1633 32.1381 163.3963 -16.3109 -22.7271 157.5656 -167.4644 20.314 19.0189 -153.2027 -11.2708 169.6209 164.7755 -14.3328 -169.9445 16.1098 14.3264 -159.6192 9.2263 -166.74 -171.0721 12.9617 0.9882 -175.1179 -178.7159 5.1779 -1.6032 -177.7824 170.8607 -5.3185 176.9734 -1.7995 4.5897 -174.1832 8.6348 -174.1223 -175.2859 1.957 175.0776 -2.6481 -0.945 -178.6707 -12.2878 170.5624 163.8005 -13.3492 2.2497 179.4914 -173.8667 3.375 -1.5869 177.6299 175.5553 -5.2279 -3.9443 179.2344 175.1725 -1.6488 4.4232 -175.7017 -174.6864 5.1886 -4.6794 179.1495 169.6245 -6.5466 178.8992 -0.0425 4.8284 -174.1133 9.3154 -173.9198 -174.5536 2.2112 -5.646 178.5564 170.5241 -5.2735 3.5895 -178.4292 -172.5793 5.402 -0.6027 -179.4732 178.1706 -0.6999 5.887 -178.4078 -173.9848 1.7204 -0.506 -179.2506 177.2527 -1.4919 1.7945 179.3592 -175.4729 2.0918 0.1349 179.6379 -179.0897 0.4133 -0.0122 -179.4525 178.9331 -0.5072 -2.6401 179.8002 176.2255 -1.3342 1.368 179.3538 -176.5758 1.41 0.9217 -178.5809 179.6637 0.161 -3.1906 178.8161 176.2481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 312.2781999999998 AuxInfo=1/0/N:26,25,24,23,21,20,22,19,17,16,15,13,18,14,11,10,12,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s3;s8s10;s9;s4;s8;s5;s6;s7;s12s14;s9;s13;s16s20;s12;s15;s17s23;s19;s22s25;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440728 0.000000 1.405114 2.446903 0.000000 1.465465 2.559938 2.457833 0.000000 2.483526 3.775657 1.463425 2.858045 0.000000 2.492480 3.818015 2.857338 1.414338 2.480627 0.000000 2.870309 4.291189 2.488444 2.487793 1.413684 1.463092 0.000000 2.445514 1.411739 2.817170 3.775157 4.276666 4.931981 5.134370 0.000000 2.563879 1.458415 3.778315 3.135566 4.961806 4.455918 5.211452 2.454458 0.000000 2.445100 2.817095 1.427207 3.744402 2.512113 4.271586 3.791380 2.423509 4.241553 0.000000 2.815091 2.456484 2.431006 4.235276 3.767568 5.103067 4.918261 1.426283 3.753991 1.371104 0.000000 3.820588 2.481596 4.921186 4.470233 6.221137 5.831988 6.581330 2.827043 1.416732 5.079815 4.245314 0.000000 2.513001 3.030284 3.725647 1.417417 4.250267 2.434550 3.769438 4.292898 3.087965 4.854030 5.059188 4.223105 0.000000 3.767878 2.475925 4.261915 4.959384 5.721920 6.225223 6.547882 1.445261 2.834510 3.739494 2.486538 2.430586 5.181356 0.000000 3.774298 4.918505 2.508581 4.274054 1.416052 3.772627 2.438222 5.141660 6.170616 2.933006 4.298997 7.357904 5.662861 6.553902 0.000000 3.785246 4.989597 4.264667 2.442559 3.770317 1.416166 2.505222 6.191340 5.377954 5.668260 6.464796 6.715596 2.789147 7.401307 4.928679 0.000000 4.276454 5.683751 3.778552 3.787284 2.440334 2.512572 1.415299 6.504058 6.550525 4.952221 6.180217 7.939694 4.945724 7.928863 2.791675 2.940494 0.000000 4.278137 2.850995 5.097992 5.218831 6.523967 6.580445 7.140681 2.436883 2.475414 4.857060 3.726922 1.445291 5.133464 1.357504 7.505991 7.605953 8.533654 0.000000 3.058754 2.526549 4.338115 3.088810 5.213508 4.200628 5.123384 3.752399 1.423642 5.121924 4.913009 2.434708 2.892664 4.238008 6.483238 4.868536 6.320040 3.756016 0.000000 3.784168 4.405211 4.866370 2.440149 5.089025 2.811856 4.268049 5.677522 4.315840 6.092400 6.405316 5.380640 1.385072 6.532805 6.464985 2.415994 5.163627 6.388841 3.815659 0.000000 4.286569 5.227408 5.088834 2.821165 4.898865 2.436901 3.773162 6.504053 5.323845 6.442790 7.019030 6.529820 2.419213 7.536023 6.158979 1.384746 4.324618 7.529080 4.709182 1.408183 0.000000 5.010011 3.786742 6.202280 5.408217 7.417826 6.728322 7.618163 4.245483 2.458128 6.463997 5.658099 1.422253 4.914126 3.718416 8.600342 7.422345 8.923611 2.485956 2.799779 5.840828 7.043102 0.000000 4.910304 6.151061 3.778168 5.120441 2.437602 4.275617 2.814406 6.490384 7.316103 4.318390 5.683908 8.572370 6.482016 7.912937 1.385395 5.149660 2.418381 8.819258 7.446587 7.065535 6.492984 9.753248 0.000000 5.113469 6.474300 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4.855678 6.082738 2.693363 4.959558 7.516854 7.092429 4.043209 5.851816 7.430331 8.071047 6.240916 6.327307 7.280508 7.002533 7.177786 2.484073 0.000000 2.732686 2.714180 4.055906 2.173670 4.880523 3.422927 4.644371 3.864631 2.524066 4.943670 4.847548 3.405990 1.092251 4.497363 6.273025 3.880454 5.908578 4.289408 2.621417 2.144603 3.407098 4.069094 7.233583 7.077994 3.446746 4.081689 5.958716 5.794989 0.000000 4.606659 3.442147 4.861431 5.865197 6.302982 7.074211 7.266607 2.178974 3.923093 4.050308 2.684077 3.431572 6.145773 1.089497 6.968703 8.293418 8.620639 2.137611 5.323098 7.498401 8.480862 4.612787 8.350815 9.095204 6.116913 5.824749 4.752737 2.433090 5.468553 0.000000 4.114809 5.029233 2.725791 4.906211 2.170071 4.646355 3.425519 4.950732 6.361133 2.576392 3.878592 7.412518 6.270901 6.281230 1.091333 5.888161 3.882997 7.361146 6.864381 7.210859 7.051613 8.720164 2.147241 3.408325 8.219982 9.072580 1.878476 4.338071 6.736214 6.540857 0.000000 4.658303 5.940833 4.908515 3.427822 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1.471803 2.885187 0.000000 2.529455 3.880542 2.884522 1.439381 2.500380 0.000000 2.911378 4.353894 2.518276 2.515239 1.436329 1.469637 0.000000 2.482570 1.439919 2.856330 3.824805 4.324264 5.000521 5.203822 0.000000 2.599161 1.470721 3.834698 3.201163 5.028721 4.558248 5.299874 2.482157 0.000000 2.472483 2.853074 1.435445 3.770074 2.530026 4.300465 3.829145 2.448020 4.288445 0.000000 2.843610 2.484876 2.454853 4.265348 3.801342 5.144418 4.970342 1.432492 3.789029 1.387461 0.000000 3.885509 2.519410 4.994516 4.574709 6.306401 5.968190 6.696771 2.853225 1.447351 5.132198 4.277991 0.000000 2.534506 3.065971 3.762343 1.430490 4.289202 2.461009 3.804369 4.348477 3.162138 4.887469 5.092021 4.349641 0.000000 3.809838 2.504114 4.299400 5.024817 5.766791 6.306855 6.620446 1.443256 2.860979 3.756883 2.485870 2.447129 5.264629 0.000000 3.816135 4.973422 2.528720 4.313187 1.428299 3.799937 2.462410 5.195705 6.237173 2.966774 4.348218 7.436909 5.715699 6.598445 0.000000 3.826568 5.057840 4.296493 2.469727 3.800486 1.427764 2.525121 6.261219 5.500249 5.695102 6.500876 6.875780 2.806189 7.489266 4.966510 0.000000 4.325326 5.753797 3.813428 3.828247 2.466365 2.535406 1.426120 6.579923 6.646250 4.995863 6.239710 8.061911 4.995863 8.005922 2.810473 2.984261 0.000000 4.340452 2.891159 5.162932 5.312073 6.597491 6.697013 7.242795 2.459628 2.502086 4.901909 3.753586 1.442784 5.247036 1.381165 7.575842 7.736250 8.640972 0.000000 3.110487 2.554202 4.420678 3.174790 5.311338 4.339677 5.242478 3.799153 1.433369 5.196727 4.973809 2.458580 2.976522 4.272939 6.577734 5.042666 6.447846 3.780131 0.000000 3.825433 4.462311 4.914304 2.474058 5.140200 2.849391 4.313675 5.745242 4.423569 6.131649 6.443356 5.539684 1.400618 6.629513 6.528671 2.436917 5.228047 6.523448 3.953766 0.000000 4.337609 5.301452 5.136682 2.860913 4.947430 2.470190 3.813266 6.582028 5.455439 6.481825 7.062082 6.706671 2.440610 7.638679 6.216863 1.401260 4.385499 7.674826 4.888839 1.420340 0.000000 5.084118 3.830829 6.285212 5.532237 7.514451 6.889968 7.749614 4.279916 2.492596 6.524084 5.698640 1.431329 5.070567 3.743661 8.685405 7.622798 9.062618 2.488938 2.820886 6.046475 7.268969 0.000000 4.969722 6.224709 3.817377 5.176542 2.470102 4.316230 2.848825 6.563478 7.403261 4.368833 5.750336 8.673140 6.551111 7.976095 1.402252 5.203468 2.439783 8.908597 7.563036 7.146375 6.566884 9.860931 0.000000 5.176356 6.555223 4.323696 4.981071 2.854789 3.820140 2.467113 7.163399 7.579666 5.220919 6.572068 8.949598 6.248109 8.602339 2.441426 4.374063 1.402279 9.384960 7.504080 6.585633 5.774054 10.029198 1.419797 0.000000 4.505614 3.835038 5.818115 4.446836 6.682821 5.541631 6.525497 4.933675 2.474302 6.546094 6.207148 2.833295 3.975072 5.099322 7.938431 6.035168 7.655006 4.268863 1.399945 4.667962 5.661499 2.436139 8.879155 8.749816 0.000000 5.341137 4.347204 6.636661 5.488670 7.684428 6.720073 7.687222 5.139936 2.877014 7.132339 6.526311 2.463224 4.920926 4.896825 8.913647 7.269004 8.896937 3.771169 2.453598 5.673610 6.819251 1.397957 9.962863 9.952916 1.425649 0.000000 3.463277 3.945146 2.194992 4.638790 2.756769 4.925735 4.172476 3.433472 5.372548 1.093176 2.144864 6.183316 5.826945 4.625027 2.644959 6.292532 5.120746 5.855079 6.250381 6.997966 7.207613 7.578723 3.981050 5.057169 7.602578 8.202160 0.000000 3.935614 3.470804 3.451035 5.341332 4.689261 6.196911 5.942337 2.183611 4.653685 2.162156 1.096028 4.886683 6.117883 2.691205 5.011326 7.548595 7.152813 4.067107 5.918162 7.465517 8.108713 6.278824 6.395102 7.353222 7.077538 7.245790 2.479301 0.000000 2.745842 2.730873 4.094294 2.181232 4.921060 3.449391 4.681139 3.914809 2.561173 4.981605 4.881877 3.512703 1.091871 4.582961 6.329619 3.897105 5.958693 4.398363 2.634367 2.154013 3.425612 4.200210 7.305553 7.147455 3.519688 4.206154 5.998345 5.835030 0.000000 4.658065 3.480357 4.901833 5.938938 6.348801 7.158467 7.341583 2.185824 3.955939 4.068251 2.685161 3.447975 6.240042 1.096247 7.012518 8.381223 8.698294 2.158138 5.363169 7.602124 8.585537 4.633919 8.411478 9.172593 6.162293 5.868466 4.745832 2.424365 5.571722 0.000000 4.167680 5.091179 2.758252 4.958150 2.189890 4.685410 3.458122 5.012227 6.425234 2.630037 3.945417 7.484281 6.339919 6.328810 1.093471 5.934903 3.903265 7.429227 6.949430 7.288769 7.120702 8.791996 2.150283 3.423365 8.312523 9.164100 1.974010 4.410382 6.812210 6.588490 0.000000 4.710840 6.022388 4.946608 3.462490 4.152179 2.186121 2.748956 7.173528 6.527106 6.330597 7.275655 7.924058 3.899016 8.455898 5.089427 1.093870 2.646924 8.766385 6.035289 3.421302 2.151892 8.675681 5.027418 3.968474 7.005164 8.282550 6.788664 8.299613 4.989158 9.314901 6.135517 0.000000 4.970272 6.384726 4.697386 4.185413 3.459715 2.770432 2.186415 7.352119 7.115135 5.967206 7.150137 8.555552 5.139428 8.748738 3.904105 2.675185 1.093907 9.265364 6.729176 5.084932 4.014192 9.443079 3.425072 2.153923 7.825942 9.134701 6.168255 8.106091 6.182097 9.509325 4.996554 2.002912 0.000000 5.432346 3.985912 6.231972 6.370263 7.676430 7.769616 8.337243 3.460074 3.486716 5.877166 4.643711 2.192433 6.202984 2.160285 8.621425 8.771550 9.736820 1.096145 4.645194 7.422289 8.633953 2.702568 9.967127 10.472582 4.887489 4.094578 6.776668 4.770677 5.282849 2.505690 8.421245 9.815188 10.356553 0.000000 2.801504 2.786885 4.031735 2.571427 4.659454 3.497496 4.396167 4.164893 2.186569 5.042756 5.117473 3.452181 2.620725 4.930027 5.935416 4.160846 5.505704 4.667959 1.092187 3.480136 4.156685 3.912228 6.790036 6.602041 2.152756 3.436169 6.034454 6.146613 2.707970 6.001007 6.439693 5.092089 5.721489 5.609286 0.000000 4.698661 5.105691 5.870291 3.461336 6.198216 3.943885 5.406161 6.347800 4.846344 7.006838 7.172414 5.758929 2.165634 7.053853 7.594329 3.431078 6.300183 6.778593 4.347083 1.095268 2.187905 6.068592 8.233082 7.663588 4.790094 5.636529 7.910602 8.153291 2.476777 8.027732 8.323875 4.325492 6.100303 7.571623 4.071472 0.000000 5.433020 6.374199 6.201926 3.956339 5.915000 3.459840 4.690974 7.658981 6.446972 7.550080 8.145971 7.650250 3.434731 8.682238 7.116553 2.169174 5.029161 8.660530 5.788304 2.188539 1.095452 8.104320 7.327009 6.395924 6.407579 7.555488 8.243070 9.185095 4.331031 9.633161 8.064175 2.476402 4.458456 9.586924 5.066130 2.526604 0.000000 6.030130 4.696891 7.170816 6.549459 8.461821 7.931757 8.771663 4.897410 3.476708 7.259782 6.291200 2.179572 6.054653 4.064621 9.592368 8.671851 10.104889 2.693423 3.917166 7.012356 8.280156 1.096673 10.810416 11.042139 3.436668 2.169809 8.283757 6.722113 5.118972 4.769900 9.622342 9.734316 10.511832 2.441641 5.008201 6.952827 9.095295 0.000000 5.935711 7.116176 4.694330 6.243157 3.459005 5.411429 3.944202 7.314875 8.328121 5.007919 6.368869 9.548140 7.626642 8.688556 2.168380 6.274426 3.433518 9.693659 8.538346 8.238741 7.645189 10.760600 1.095388 2.186419 9.851423 10.906955 4.420692 6.878998 8.352895 9.027369 2.471195 6.035693 4.329043 10.726833 7.790180 9.323869 8.379161 11.681741 0.000000 6.241217 7.624705 5.418184 5.953807 3.949999 4.702435 3.457095 8.254096 8.604698 6.292299 7.651584 9.990386 7.160697 9.691540 3.434620 5.025839 2.169782 10.461163 8.444521 7.362049 6.408643 11.032574 2.186503 1.095335 9.642624 10.889838 6.067969 8.409414 8.106181 10.259694 4.325571 4.417057 2.478483 11.550107 7.496661 8.417541 6.893272 12.059808 2.522047 0.000000 5.158915 4.714165 6.444250 4.870917 7.125310 5.762065 6.782013 5.903034 3.460530 7.308763 7.109438 3.927935 4.370928 6.163141 8.374341 6.059189 7.771055 5.361000 2.162088 4.791015 5.625469 3.427620 9.183912 8.908727 1.095503 2.188263 8.336812 8.024339 4.114553 7.230221 8.844784 6.946284 7.806172 5.961958 2.470106 4.866497 6.242410 4.342253 10.166687 9.720832 0.000000 6.413592 5.442551 7.717163 6.477015 8.730373 7.659921 8.669594 6.206824 3.972269 8.223123 7.599336 3.458191 5.818121 5.866277 9.961668 8.100100 9.834606 4.654592 3.443331 6.415660 7.550962 2.170340 10.977476 10.916776 2.191430 1.095415 9.289649 8.287520 5.115655 6.785465 10.228331 9.091344 10.007246 4.790941 4.334819 6.250063 8.190958 2.509419 11.924470 11.824022 2.522107 0.000000 0.3615098 0.1663124 0.1250750 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= 284 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15572 LenP2D= 49741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.18D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.742808145601 -998.869189882179 -0.126381736578 -999.007160075759 -0.137970193580 -998.685802338211 0.321357737549 -999.005645742489 -0.319843404278 -999.044970488460 -0.039324745971 -999.045037552608 -0.000067064148 -999.045061294005 -0.000023741397 -999.045061985821 -0.000000691816 -999.044995496349 0.000066489472 -999.044995986511 -0.000000490163 -999.044995802044 0.000000184468 -999.044996168767 -0.000000366724 -999.044996175877 -0.000000007110 -999.044996176309 -0.000000000432 -999.044996176478 -0.000000000169 -999.044996176454 0.000000000024 -999.044996176451 0.000000000003 -999.044996176 18 9.948895021331e+02 -6.468965536902e+03 2.400139607697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61052034e-02 2.98469275e-02 -1.48204683e-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 39 40 41 42 6 6 6 6 6 6 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 -0.005237172 0.008428063 -0.001713122 -0.000441225 0.009616661 -0.000745275 0.011191249 -0.007870740 -0.000296669 -0.007152047 -0.005769197 -0.000673748 -0.006046259 -0.007283996 0.004173063 0.011021259 -0.001676185 -0.002652509 -0.001273532 0.010789677 -0.001967334 -0.008044911 -0.014277616 0.003873776 0.011891060 0.002365835 -0.000395063 0.012016400 -0.001778258 -0.004624919 -0.008238803 -0.004184672 0.005125649 -0.012774324 -0.009831043 0.004670712 -0.009034933 -0.004415763 0.003417496 0.016296077 -0.011009572 0.001351931 -0.005542461 -0.007714741 0.002928645 0.008317592 -0.000864148 -0.003512898 -0.002155333 0.009069631 0.000769646 -0.014023755 0.014998676 -0.001827936 0.012560532 -0.002447026 -0.000716587 -0.004661337 0.007713452 0.004812924 0.000656069 0.011051696 0.000397376 -0.003890369 -0.007606358 0.005101792 0.008921576 -0.005632596 -0.002283640 0.010284388 0.000637290 -0.003340402 -0.005060987 0.008691496 -0.006407772 -0.004641319 0.011556776 -0.004519425 -0.001413896 -0.002267181 0.001161419 -0.001321600 -0.004267404 0.001329047 0.000519795 0.000329699 -0.000393218 -0.001044750 -0.004457361 0.000772497 0.001950119 -0.001183717 -0.001741273 0.000817729 0.002169394 0.001711110 0.002320059 0.000290970 -0.001219865 -0.004552914 -0.001839689 0.000490695 -0.000632959 0.000544499 0.000002888 -0.003095748 0.002281039 0.002427591 0.001952246 0.004448589 0.000667499 -0.004679182 -0.002232699 0.000476621 0.002779489 -0.003595335 -0.001085342 0.004138956 0.001699784 -0.001428463 0.001571656 0.003219833 -0.002792822 -0.004246434 0.002302240 -0.001324094 0.016296077 0.005854923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.053209029793 -999.053223639728 -0.000014609936 -999.053223484126 0.000000155602 -999.053223706724 -0.000000222598 -999.053223719654 -0.000000012930 -999.053223723474 -0.000000003820 -999.053223723590 -0.000000000116 -999.053223723597 -0.000000000007 -999.053223723598 -0.000000000001 -999.053223724 9 9.937731804345e+02 -6.417192655566e+03 2.374902989146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 -9.924587 -9.924110 -9.922083 -9.921125 -9.921025 -9.920602 -9.919539 -9.919187 -9.918817 -9.917968 -9.908732 -9.908447 -9.908283 -9.908203 -9.907778 -9.907738 -9.907651 -9.907089 -9.907080 -9.906928 -9.906379 -9.905455 -9.905438 -9.904880 -9.902845 -9.902405 -0.814275 -0.796194 -0.773026 -0.770625 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1.156868 1.184858 1.187313 1.206692 1.213264 1.222462 1.240069 1.243873 1.255805 1.275243 1.294047 1.304544 1.328009 1.345962 1.348826 1.403816 1.426474 1.446040 1.480170 1.494382 1.506152 22.241030 22.422643 22.458118 22.473720 22.511089 22.542899 22.571099 22.582663 22.592028 22.603100 22.633110 22.641846 22.654543 22.679755 22.690921 22.698530 22.713815 22.748247 22.750270 22.770449 22.774107 22.778926 22.791914 22.798593 22.808494 22.817435 15.953122 15.953273 15.953135 15.952862 15.953520 15.953222 15.953046 15.952837 15.953106 15.953479 15.954869 15.955350 15.952982 15.953095 15.953623 15.954258 15.954152 15.954002 15.955151 15.955101 15.954537 15.953932 15.955459 15.955258 15.953527 15.953307 1.458048 1.476740 1.490374 1.499939 1.526149 1.553373 1.566616 1.594757 1.647540 1.627921 1.665687 1.666876 1.677786 1.437889 1.538499 1.494146 1.518248 1.480361 1.471394 1.447477 1.542247 1.047601 1.457046 1.171429 1.249841 1.282102 1.326828 1.318227 1.334963 1.304051 1.354813 1.314305 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2.067502 1.690527 1.817115 2.138882 2.085379 1.740405 2.109318 1.893000 2.059273 1.725653 1.867296 1.926053 2.065751 1.928791 1.971437 2.017267 1.773875 2.394796 2.279548 1.959708 1.979425 2.466213 2.091871 2.246726 2.155841 2.077365 1.883196 2.136830 2.108732 2.665102 2.831662 2.068171 2.478081 2.502672 2.751259 2.254075 2.292784 3.148315 3.015645 2.156488 2.128830 3.001818 2.352487 2.274429 2.283776 2.138376 2.287080 2.208137 2.016927 2.283555 2.227331 2.273402 2.304217 2.326269 2.523946 2.912326 2.987054 2.943708 2.848313 2.880786 3.020016 2.890016 2.942766 2.896376 2.881962 2.859964 2.834174 2.874575 2.830418 2.977397 2.890105 2.930346 2.792711 2.629806 2.876079 2.599138 2.552755 2.733630 2.765916 2.914962 2.644902 2.942526 3.074806 3.018701 3.051506 3.022149 3.226608 2.934999 3.016228 3.026406 2.799852 2.891124 2.907617 2.864546 2.884222 2.898402 2.903084 57.413405 57.407372 57.405851 57.407327 57.407242 57.410897 57.401930 57.400622 57.402851 57.404039 57.411232 57.411658 57.411765 57.403458 57.401510 57.409339 57.408700 57.398756 57.402265 57.397640 57.395465 57.395882 57.387130 57.386780 57.385131 57.376299 9.937731804345D+02 PT5124.800S 2017-10-10T11:23:32.000+02:00 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 39 40 41 42 C C C C C C 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 0.048412 0.091214 0.182098 0.227352 0.165776 0.123060 0.180325 0.412342 0.152781 -0.406779 -0.522415 0.385787 -0.368114 -0.472605 -0.358039 -0.393985 -0.387347 -0.488072 -0.349290 -0.275727 -0.281571 -0.461241 -0.285222 -0.277618 -0.263703 -0.249854 0.228412 0.245915 0.295185 0.245749 0.228776 0.228037 0.228124 0.241984 0.282830 0.235499 0.234101 0.243826 0.233505 0.234351 0.234083 0.232059 0.00000 -9.92060 -9.91954 -9.91919 -9.91882 -9.91797 -9.90873 -9.90845 -9.90828 -9.90820 -9.90778 -9.90774 -9.90765 -9.90709 -9.90708 -9.90693 -9.90638 -9.90545 -9.90544 -9.90488 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.17432 0.81367 0.74259 0.51898 0.91206 0.90825 0.77797 -0.11097 -0.01670 0.24392 1.17432 0.81367 0.74290 0.51928 0.90243 0.90232 0.79457 -0.09451 -0.03707 0.18906 1.17434 0.81373 0.74790 0.49805 0.90682 0.91794 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AuxInfo=1/0/N:26,25,24,23,21,20,22,19,17,16,15,13,18,14,11,10,12,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s3;s8s10;s9;s4;s8;s5;s6;s7;s12s14;s9;s13;s16s20;s12;s15;s17s23;s19;s22s25;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000185736 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C26H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:26,25,24,23,21,20,22,19,17,16,15,13,18,14,11,10,12,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s3;s8s10;s9;s4;s8;s5;s6;s7;s12s14;s9;s13;s16s20;s12;s15;s17s23;s19;s22s25;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6689.inp" -scrdir="/scratch/" chk=000185736-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 000185736 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 12 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000028 0.004709 0.001277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.279412e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.4632864653 292 688 292 86 86 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 42 42 42 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 0 0 0 0 312.2781999999998 AuxInfo=1/0/N:26,25,24,23,21,20,22,19,17,16,15,13,18,14,11,10,12,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s3;s8s10;s9;s4;s8;s5;s6;s7;s12s14;s9;s13;s16s20;s12;s15;s17s23;s19;s22s25;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459155 0.000000 1.432761 2.487262 0.000000 1.477905 2.593241 2.482498 0.000000 2.514726 3.823010 1.471803 2.885187 0.000000 2.529454 3.880541 2.884522 1.439381 2.500380 0.000000 2.911378 4.353894 2.518277 2.515239 1.436329 1.469637 0.000000 2.482570 1.439919 2.856330 3.824805 4.324263 5.000520 5.203822 0.000000 2.599161 1.470722 3.834697 3.201163 5.028721 4.558247 5.299874 2.482157 0.000000 2.472484 2.853074 1.435445 3.770074 2.530026 4.300465 3.829146 2.448020 4.288446 0.000000 2.843610 2.484876 2.454852 4.265347 3.801341 5.144417 4.970342 1.432492 3.789029 1.387460 0.000000 3.885509 2.519410 4.994515 4.574710 6.306401 5.968190 6.696772 2.853225 1.447351 5.132199 4.277991 0.000000 2.534506 3.065970 3.762343 1.430490 4.289202 2.461009 3.804369 4.348476 3.162137 4.887469 5.092021 4.349640 0.000000 3.809839 2.504115 4.299400 5.024817 5.766791 6.306854 6.620446 1.443256 2.860980 3.756883 2.485871 2.447129 5.264628 0.000000 3.816135 4.973422 2.528720 4.313187 1.428299 3.799938 2.462411 5.195705 6.237173 2.966773 4.348217 7.436909 5.715699 6.598445 0.000000 3.826567 5.057839 4.296492 2.469726 3.800485 1.427764 2.525120 6.261218 5.500249 5.695102 6.500875 6.875780 2.806189 7.489266 4.966510 0.000000 4.325325 5.753796 3.813429 3.828247 2.466365 2.535407 1.426120 6.579923 6.646250 4.995864 6.239710 8.061911 4.995863 8.005923 2.810474 2.984261 0.000000 4.340453 2.891160 5.162932 5.312073 6.597491 6.697013 7.242796 2.459629 2.502086 4.901910 3.753587 1.442783 5.247036 1.381166 7.575842 7.736250 8.640972 0.000000 3.110487 2.554202 4.420678 3.174791 5.311338 4.339677 5.242478 3.799153 1.433368 5.196728 4.973809 2.458580 2.976522 4.272940 6.577734 5.042666 6.447846 3.780131 0.000000 3.825433 4.462311 4.914304 2.474058 5.140200 2.849390 4.313675 5.745242 4.423568 6.131649 6.443355 5.539684 1.400618 6.629514 6.528671 2.436917 5.228047 6.523448 3.953765 0.000000 4.337609 5.301451 5.136681 2.860913 4.947429 2.470189 3.813265 6.582027 5.455439 6.481825 7.062081 6.706671 2.440610 7.638679 6.216862 1.401259 4.385499 7.674826 4.888839 1.420340 0.000000 5.084117 3.830829 6.285211 5.532237 7.514450 6.889967 7.749614 4.279915 2.492596 6.524084 5.698639 1.431329 5.070566 3.743661 8.685404 7.622797 9.062617 2.488937 2.820885 6.046475 7.268969 0.000000 4.969722 6.224709 3.817378 5.176542 2.470102 4.316230 2.848825 6.563478 7.403261 4.368833 5.750336 8.673140 6.551110 7.976095 1.402252 5.203467 2.439783 8.908598 7.563037 7.146374 6.566884 9.860931 0.000000 5.176356 6.555223 4.323696 4.981070 2.854790 3.820141 2.467113 7.163399 7.579666 5.220919 6.572067 8.949598 6.248109 8.602339 2.441426 4.374062 1.402279 9.384961 7.504080 6.585632 5.774053 10.029198 1.419797 0.000000 4.505614 3.835038 5.818115 4.446837 6.682821 5.541631 6.525498 4.933676 2.474302 6.546096 6.207149 2.833296 3.975073 5.099323 7.938432 6.035169 7.655007 4.268863 1.399946 4.667962 5.661500 2.436139 8.879156 8.749817 0.000000 5.341137 4.347204 6.636661 5.488670 7.684428 6.720072 7.687222 5.139936 2.877014 7.132339 6.526311 2.463224 4.920926 4.896825 8.913646 7.269004 8.896937 3.771168 2.453597 5.673610 6.819251 1.397958 9.962863 9.952916 1.425648 0.000000 3.463277 3.945146 2.194992 4.638790 2.756768 4.925735 4.172476 3.433472 5.372548 1.093175 2.144863 6.183315 5.826944 4.625027 2.644958 6.292531 5.120746 5.855079 6.250381 6.997966 7.207612 7.578723 3.981050 5.057168 7.602578 8.202160 0.000000 3.935614 3.470803 3.451035 5.341332 4.689261 6.196911 5.942337 2.183611 4.653685 2.162156 1.096028 4.886683 6.117882 2.691204 5.011326 7.548595 7.152813 4.067107 5.918161 7.465517 8.108713 6.278823 6.395103 7.353222 7.077538 7.245789 2.479301 0.000000 2.745842 2.730873 4.094294 2.181232 4.921059 3.449391 4.681139 3.914808 2.561173 4.981605 4.881877 3.512703 1.091870 4.582961 6.329619 3.897105 5.958693 4.398363 2.634366 2.154013 3.425612 4.200210 7.305553 7.147455 3.519688 4.206154 5.998345 5.835029 0.000000 4.658066 3.480357 4.901832 5.938937 6.348800 7.158467 7.341583 2.185824 3.955939 4.068251 2.685161 3.447975 6.240042 1.096247 7.012518 8.381223 8.698293 2.158139 5.363169 7.602124 8.585537 4.633919 8.411477 9.172593 6.162293 5.868466 4.745832 2.424364 5.571722 0.000000 4.167680 5.091179 2.758252 4.958150 2.189890 4.685411 3.458123 5.012227 6.425235 2.630036 3.945416 7.484281 6.339919 6.328810 1.093471 5.934902 3.903265 7.429228 6.949431 7.288769 7.120701 8.791996 2.150283 3.423365 8.312524 9.164100 1.974009 4.410382 6.812210 6.588490 0.000000 4.710840 6.022388 4.946608 3.462490 4.152178 2.186121 2.748955 7.173527 6.527106 6.330597 7.275655 7.924058 3.899016 8.455898 5.089427 1.093870 2.646924 8.766385 6.035290 3.421302 2.151892 8.675681 5.027418 3.968473 7.005165 8.282550 6.788663 8.299613 4.989158 9.314901 6.135517 0.000000 4.970271 6.384725 4.697386 4.185412 3.459715 2.770432 2.186414 7.352118 7.115134 5.967205 7.150136 8.555551 5.139428 8.748738 3.904105 2.675184 1.093906 9.265363 6.729176 5.084932 4.014191 9.443078 3.425071 2.153922 7.825942 9.134700 6.168254 8.106090 6.182097 9.509324 4.996554 2.002912 0.000000 5.432347 3.985913 6.231972 6.370264 7.676431 7.769616 8.337244 3.460075 3.486717 5.877167 4.643712 2.192433 6.202984 2.160285 8.621425 8.771551 9.736820 1.096145 4.645194 7.422289 8.633953 2.702567 9.967127 10.472582 4.887489 4.094578 6.776668 4.770677 5.282849 2.505690 8.421246 9.815189 10.356553 0.000000 2.801504 2.786885 4.031735 2.571428 4.659454 3.497496 4.396168 4.164892 2.186568 5.042757 5.117473 3.452181 2.620725 4.930027 5.935416 4.160846 5.505705 4.667959 1.092187 3.480136 4.156685 3.912227 6.790036 6.602042 2.152756 3.436168 6.034454 6.146613 2.707970 6.001007 6.439694 5.092090 5.721489 5.609286 0.000000 4.698660 5.105691 5.870291 3.461336 6.198216 3.943885 5.406161 6.347800 4.846344 7.006839 7.172414 5.758929 2.165634 7.053854 7.594329 3.431078 6.300183 6.778593 4.347082 1.095268 2.187905 6.068592 8.233081 7.663587 4.790095 5.636529 7.910602 8.153291 2.476777 8.027732 8.323875 4.325492 6.100303 7.571624 4.071472 0.000000 5.433019 6.374198 6.201925 3.956338 5.914999 3.459840 4.690974 7.658980 6.446972 7.550080 8.145970 7.650249 3.434731 8.682238 7.116553 2.169174 5.029161 8.660529 5.788303 2.188538 1.095452 8.104320 7.327009 6.395924 6.407579 7.555488 8.243069 9.185094 4.331030 9.633160 8.064175 2.476402 4.458456 9.586923 5.066130 2.526603 0.000000 6.030130 4.696891 7.170816 6.549459 8.461821 7.931756 8.771664 4.897411 3.476708 7.259783 6.291200 2.179572 6.054653 4.064621 9.592368 8.671851 10.104889 2.693423 3.917166 7.012356 8.280156 1.096673 10.810416 11.042139 3.436668 2.169808 8.283757 6.722113 5.118972 4.769901 9.622342 9.734316 10.511831 2.441641 5.008200 6.952827 9.095294 0.000000 5.935711 7.116175 4.694330 6.243157 3.459005 5.411429 3.944202 7.314875 8.328121 5.007919 6.368868 9.548140 7.626642 8.688556 2.168380 6.274425 3.433518 9.693659 8.538346 8.238741 7.645189 10.760599 1.095388 2.186419 9.851424 10.906955 4.420691 6.878998 8.352894 9.027368 2.471195 6.035692 4.329042 10.726833 7.790180 9.323869 8.379161 11.681740 0.000000 6.241217 7.624705 5.418185 5.953807 3.950000 4.702436 3.457095 8.254096 8.604698 6.292299 7.651584 9.990386 7.160697 9.691540 3.434620 5.025839 2.169782 10.461163 8.444522 7.362048 6.408642 11.032573 2.186502 1.095335 9.642625 10.889837 6.067969 8.409414 8.106181 10.259693 4.325572 4.417057 2.478483 11.550107 7.496661 8.417541 6.893272 12.059808 2.522047 0.000000 5.158915 4.714165 6.444250 4.870918 7.125311 5.762065 6.782014 5.903034 3.460530 7.308764 7.109438 3.927936 4.370928 6.163142 8.374341 6.059190 7.771055 5.360999 2.162088 4.791016 5.625470 3.427621 9.183912 8.908727 1.095503 2.188263 8.336812 8.024338 4.114553 7.230221 8.844785 6.946285 7.806172 5.961958 2.470106 4.866498 6.242410 4.342252 10.166688 9.720833 0.000000 6.413591 5.442551 7.717162 6.477015 8.730373 7.659921 8.669595 6.206824 3.972269 8.223124 7.599336 3.458191 5.818121 5.866276 9.961668 8.100101 9.834606 4.654591 3.443331 6.415660 7.550962 2.170340 10.977476 10.916776 2.191430 1.095415 9.289649 8.287519 5.115656 6.785465 10.228331 9.091345 10.007246 4.790940 4.334819 6.250064 8.190957 2.509419 11.924470 11.824022 2.522107 0.000000 C26H16 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 0 0 0 0 312.2781999999998 AuxInfo=1/0/N:26,25,24,23,21,20,22,19,17,16,15,13,18,14,11,10,12,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s3;s8s10;s9;s4;s8;s5;s6;s7;s12s14;s9;s13;s16s20;s12;s15;s17s23;s19;s22s25;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3615098 0.1663124 0.1250750 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= 17766 NPrTT= 92400 LenC2= 15572 LenP2D= 49741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.18D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.772326358835 -998.884779055569 -0.112452696734 -998.996550680547 -0.111771624978 -998.457850797453 0.538699883095 -998.985046424926 -0.527195627473 -999.053125522215 -0.068079097289 -999.053265732736 -0.000140210521 -999.053305366152 -0.000039633415 -999.053307320311 -0.000001954159 -999.053227426902 0.000079893409 -999.053227890370 -0.000000463468 -999.053227635158 0.000000255212 -999.053228109402 -0.000000474244 -999.053228120794 -0.000000011392 -999.053228121476 -0.000000000682 -999.053228121611 -0.000000000135 -999.053228121637 -0.000000000027 -999.053228121609 0.000000000028 -999.053228122 18 9.937731720635e+02 -6.417192711637e+03 2.374903024987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589291. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.47D+03 2.18D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.96D+02 1.82D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.75D+00 7.71D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 8.87D-04 1.61D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 95 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.42D-07 2.14D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.41D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.00D-14 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.881 14.796 339.063 -20.213 13.174 143.864 922.913 49.701 795.895 -70.915 56.078 260.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6053.800S 2017-10-10T11:52:41.000+02:00 -9.92459 -9.92411 -9.92208 -9.92113 -9.92102 -9.92060 -9.91954 -9.91919 -9.91882 -9.91797 -9.90873 -9.90845 -9.90828 -9.90820 -9.90778 -9.90774 -9.90765 -9.90709 -9.90708 -9.90693 -9.90638 -9.90545 -9.90544 -9.90488 -9.90284 -9.90241 -0.81428 -0.79619 -0.77303 -0.77062 -0.74090 -0.71510 -0.71115 -0.70036 -0.68088 -0.67086 -0.65810 -0.64991 -0.64397 -0.58334 -0.57647 -0.57063 -0.55312 -0.55182 -0.53170 -0.52331 -0.50544 -0.48624 -0.47873 -0.45841 -0.45277 -0.44272 -0.43005 -0.42536 -0.41659 -0.40772 -0.39513 -0.38793 -0.38529 -0.37957 -0.37764 -0.37716 -0.37491 -0.36717 -0.36060 -0.35260 -0.35080 -0.33730 -0.32644 -0.32424 -0.31969 -0.31824 -0.31585 -0.30288 -0.29839 -0.28950 -0.28331 -0.27800 -0.25937 -0.25491 -0.25285 -0.23605 -0.21670 -0.20386 -0.19156 -0.18636 -0.08190 -0.07799 -0.06443 -0.04867 -0.03195 -0.00888 -0.00682 0.00173 0.03441 0.07382 0.08748 0.09342 0.09561 0.10435 0.10717 0.10994 0.11964 0.12395 0.12640 0.12909 0.13180 0.13611 0.13924 0.14515 0.14951 0.15206 0.16154 0.17155 0.18023 0.19141 0.20149 0.20460 0.20793 0.21174 0.21286 0.21875 0.22097 0.22427 0.22816 0.23494 0.24082 0.24939 0.25601 0.25782 0.26004 0.26379 0.27151 0.27517 0.27990 0.28368 0.28551 0.29209 0.29338 0.30889 0.31388 0.31467 0.31778 0.31829 0.32698 0.33348 0.33626 0.34042 0.34225 0.35026 0.35244 0.35689 0.36040 0.36422 0.36598 0.36667 0.37271 0.37581 0.37999 0.38083 0.38157 0.38514 0.38729 0.39312 0.39691 0.40491 0.40935 0.41059 0.41317 0.41601 0.42104 0.42753 0.43056 0.43234 0.43404 0.43491 0.45188 0.45877 0.46538 0.46697 0.47554 0.47940 0.48484 0.49142 0.49725 0.50261 0.52065 0.52199 0.53583 0.54237 0.55322 0.56184 0.56805 0.57513 0.58474 0.59015 0.59688 0.60686 0.61307 0.61498 0.61690 0.62878 0.63675 0.64378 0.65102 0.65471 0.66894 0.67521 0.68870 0.69177 0.69982 0.70813 0.71719 0.73456 0.75593 0.78140 0.78557 0.80068 0.81257 0.82450 0.85320 0.85904 0.89684 0.90013 0.92720 0.94360 0.94430 0.95328 0.96382 0.96418 0.97140 0.97762 0.98455 0.99004 0.99915 1.00171 1.00365 1.00915 1.03730 1.06421 1.07985 1.10845 1.12531 1.13776 1.14346 1.15687 1.18485 1.18731 1.20669 1.21327 1.22246 1.24006 1.24388 1.25581 1.27525 1.29405 1.30455 1.32802 1.34597 1.34882 1.40382 1.42647 1.44604 1.48017 1.49438 1.50615 22.24103 22.42264 22.45812 22.47372 22.51109 22.54290 22.57110 22.58266 22.59203 22.60310 22.63311 22.64185 22.65454 22.67976 22.69092 22.69853 22.71382 22.74825 22.75027 22.77045 22.77411 22.77893 22.79191 22.79859 22.80849 22.81744 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 39 40 41 42 C C C C C C 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 0.035873 0.093049 0.192166 0.204338 0.160398 0.130667 0.182727 0.430511 0.158901 -0.409258 -0.513711 0.391845 -0.368924 -0.477792 -0.357994 -0.390327 -0.388382 -0.490072 -0.356351 -0.271744 -0.275738 -0.453520 -0.275489 -0.268620 -0.256047 -0.251907 0.231132 0.240308 0.288475 0.241908 0.229023 0.229502 0.228762 0.238663 0.276427 0.232313 0.230138 0.239535 0.229343 0.230412 0.230357 0.229101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C C C C C C C C C C C C C C C C C 0.035873 0.093049 0.192166 0.204338 0.160398 0.130667 0.182727 0.430511 0.158901 -0.178126 -0.273403 0.391845 -0.080449 -0.235885 -0.128971 -0.160825 -0.159620 -0.251408 -0.079924 -0.039431 -0.045600 -0.213985 -0.046146 -0.038208 -0.025690 -0.022805 0.00000 1.34801659e-02 -1.20955367e-02 2.88527570e-02 4.51881273e+02 1.47963962e+01 3.39063320e+02 -2.02125002e+01 1.31744244e+01 1.43864233e+02 -4.8190 -0.0005 -0.0001 0.0006 2.4068 7.1449 41.9707 60.7147 80.3843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9663 60.7039 80.3816 98.4948 102.9316 133.8494 175.0201 188.6507 231.2386 243.0291 260.8865 282.1408 314.7159 332.5285 389.6201 398.5427 414.8160 426.0377 431.5788 454.1841 471.2410 479.8448 512.5431 524.9516 541.0032 553.3524 569.0697 588.7660 603.2986 616.4714 622.4979 641.0930 663.6211 684.9965 723.0148 730.3524 738.5940 745.2948 756.2364 762.5191 766.3758 789.6573 792.6090 799.5350 809.2902 851.0567 858.9667 870.7416 871.9691 880.8740 916.4635 951.1190 955.4780 959.8137 963.0417 980.3785 986.2157 988.2511 990.5167 991.8105 993.5620 1033.5141 1046.4485 1054.0483 1066.6501 1091.0913 1110.0922 1143.2010 1154.5658 1168.0161 1175.8768 1179.3942 1185.8478 1221.4995 1230.6415 1235.5735 1252.8653 1260.1278 1281.1017 1288.7876 1315.3234 1327.3207 1358.3928 1379.7858 1385.7105 1392.2155 1403.6814 1414.5376 1418.0285 1437.7883 1442.3352 1444.2431 1475.4647 1481.9324 1508.0735 1517.1795 1544.9092 1565.1146 1581.5431 1598.7497 1612.4435 1613.6486 1616.4904 1625.1790 3119.7968 3121.5134 3128.0582 3129.4528 3130.4220 3135.4858 3141.7359 3145.4176 3146.8030 3155.4619 3156.5714 3161.8210 3165.3342 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