Gaussian 09 GINC-KIMIK2023 CBGUSER 000182225 EM64L-G09RevD.01 17-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 216.1925999999999 0 1 AuxInfo=1/0/N:13,14,8,6,7,17,18,15,11,16,12,9,4,10,5,1,2,3/E:(1,2)(4,5)(6,7)(8,10)(9,11)(12,14)(13,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:44CCCCCCCCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2332.inp" -scrdir="/scratch/" chk=000182225.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 000182225 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 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 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 2 3 8 19 4 6 9 5 7 10 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 15 31 16 32 17 33 18 34 35 36 37 38 39 40 17 41 18 42 43 44 1.5808 1.5665 1.5386 1.1227 1.5522 1.5666 1.5175 1.5527 1.564 1.5233 1.5004 1.1054 1.1147 1.5001 1.1053 1.1146 1.5238 1.1114 1.1072 1.526 1.1054 1.1107 1.0951 1.0995 1.0959 1.3428 1.0874 1.3426 1.0865 1.3423 1.0869 1.3428 1.0868 1.0975 1.0962 1.095 1.0955 1.0963 1.0962 1.4631 1.0877 1.4644 1.0875 1.0859 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 2 2 2 3 3 8 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 11 11 20 3 3 3 12 12 22 2 2 2 13 13 24 3 3 3 14 14 26 1 1 1 28 28 29 2 2 15 3 3 16 4 4 17 5 5 18 6 6 6 35 35 36 7 7 7 38 38 39 9 9 17 10 10 18 11 11 15 12 12 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 8 19 8 19 19 4 6 9 6 9 9 5 7 10 7 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 18 42 42 15 43 43 16 44 44 118.4526 109.5432 105.299 110.8216 104.9613 106.9266 111.4301 105.5069 111.987 109.2058 110.5975 107.8945 111.7737 111.5133 110.6505 107.3335 110.5199 104.7845 114.6342 109.5622 110.3116 110.7957 105.2102 105.9029 113.4715 109.708 110.0766 111.0578 106.8528 105.3212 115.4402 108.5206 108.7311 108.7968 109.0589 105.8694 114.8903 109.7979 107.6682 109.8761 108.9423 105.1915 111.8919 111.4746 111.5701 107.46 107.5859 106.5846 122.9725 116.0306 120.9455 121.983 115.8837 122.0254 121.713 115.6813 122.5331 121.5828 115.8587 122.5083 111.6008 111.8069 111.0218 106.8014 107.7045 107.6773 112.1701 111.6282 110.7454 107.505 107.4116 107.1344 121.1079 122.049 116.8423 120.8309 122.272 116.8965 119.857 122.7705 117.3686 120.1631 122.6367 117.2001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 3 3 3 8 8 8 19 19 19 2 2 2 8 8 8 19 19 19 2 2 2 3 3 3 19 19 19 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 6 6 1 1 1 7 7 7 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 7 7 2 2 20 20 21 21 3 3 22 22 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 31 31 3 3 32 32 4 4 33 33 5 5 34 34 9 9 41 41 10 10 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 6 9 4 6 9 4 6 9 5 7 10 5 7 10 5 7 10 28 29 30 28 29 30 28 29 30 11 20 21 11 20 21 11 20 21 13 24 25 13 24 25 13 24 25 15 31 15 31 15 31 12 22 23 12 22 23 12 22 23 14 26 27 14 26 27 14 26 27 16 32 16 32 16 32 17 33 17 33 17 33 18 34 18 34 18 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 41 17 41 18 42 18 42 15 43 15 43 16 44 16 44 11 43 11 43 12 44 12 44 45.7813 164.1827 -78.6938 174.1968 -67.4018 49.7217 -71.1328 47.2686 164.392 49.5818 169.7339 -74.0546 -78.2347 41.9174 158.1289 166.6752 -73.1728 43.0388 -79.2387 41.1299 160.1647 53.2834 173.6519 -67.3133 167.1399 -72.4916 46.5432 -159.3909 75.3372 -40.8688 84.4499 -40.822 -157.028 -34.1384 -159.4103 84.3837 -179.0584 58.5532 -56.1615 -59.1796 178.432 63.7173 61.082 -61.3064 -176.0211 148.2813 -34.309 23.3444 -159.2459 -96.0383 81.3714 -161.8649 73.2707 -42.1809 75.5642 -49.3003 -164.7519 -38.1548 -163.0193 81.5291 59.9829 -64.4451 -178.4591 -177.2849 58.2871 -55.7269 -59.7587 175.8134 61.7993 152.2818 -31.4253 27.9262 -155.7809 -87.4012 88.8917 26.6389 -156.3858 151.262 -31.7627 -94.7215 82.2538 27.7547 -154.7608 151.8894 -30.6261 -93.7502 83.7343 -54.9323 64.6237 -175.1019 67.3087 -173.1354 -52.8609 -177.6551 -58.0991 62.1753 -57.7531 62.9752 -177.7445 66.6336 -172.638 -53.3577 -178.6154 -57.8871 61.3932 -1.366 178.3022 -178.6521 1.0161 -3.3052 176.9807 -179.371 0.9149 -3.6637 177.0746 179.5697 0.3081 -2.1401 177.947 -179.4558 0.6313 -10.1334 169.1676 170.1818 -10.5172 -11.4521 168.4654 168.2769 -11.8056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 12155 LenP2D= 40041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.21D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00254 0.00279 0.00380 0.00457 0.00536 0.00633 0.00836 0.01145 0.01203 0.01361 0.01383 0.01548 0.01618 0.01832 0.01979 0.01981 0.02017 0.02025 0.02333 0.02341 0.03154 0.03415 0.03524 0.03665 0.03799 0.04361 0.04623 0.04756 0.04828 0.05135 0.05264 0.05325 0.05367 0.05388 0.05465 0.05484 0.05631 0.05667 0.05762 0.06032 0.06723 0.08327 0.08939 0.09045 0.09355 0.09740 0.10016 0.10355 0.10831 0.12503 0.12838 0.12852 0.14476 0.15181 0.15730 0.15898 0.15942 0.15953 0.15993 0.15996 0.15997 0.16000 0.16000 0.16000 0.16003 0.16009 0.16024 0.16043 0.16099 0.16171 0.16857 0.18229 0.20812 0.21045 0.21976 0.21988 0.22168 0.23613 0.24192 0.25926 0.26114 0.26643 0.27117 0.27979 0.29063 0.29564 0.29795 0.30081 0.30980 0.31130 0.31326 0.31656 0.32015 0.32252 0.32503 0.32530 0.32820 0.32972 0.33048 0.33138 0.33728 0.33854 0.34025 0.34096 0.34109 0.34192 0.34284 0.34325 0.34592 0.34916 0.35033 0.35092 0.35128 0.35174 0.35202 0.35205 0.35247 0.35291 0.35529 0.37343 0.40451 0.53430 0.53673 0.53849 0.55424 RFO step: Lambda=-3.26916583D-07. 1 2 0.00093225 0.00000059 0.00000052 0.00000014 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 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 A79 A80 A81 A82 A83 A84 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 D125 D126 D127 D128 D129 3.04058 3.00316 2.94159 2.10278 2.96603 2.99443 2.89576 2.95860 2.99399 2.90384 2.86844 2.09776 2.09378 2.87471 2.09509 2.09677 2.91601 2.09216 2.10031 2.91947 2.09236 2.09217 2.08806 2.08380 2.08390 2.58210 2.07262 2.58474 2.07693 2.57855 2.07582 2.58291 2.07508 2.08627 2.08611 2.09088 2.08910 2.08717 2.08980 2.78098 2.07401 2.78243 2.07299 2.07225 2.07255 2.07355 1.93347 1.81893 1.92701 1.83013 1.86291 1.96037 1.84425 1.95293 1.88605 1.93720 1.87746 1.95973 1.92116 1.96089 1.87127 1.92374 1.81983 2.02678 1.89916 1.92469 1.91883 1.85721 1.82654 1.98922 1.90031 1.93073 1.91240 1.88631 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0.00005 0.00009 0.00005 0.00006 0.00010 0.00200 0.00202 0.00212 0.00184 0.00186 0.00196 0.00187 0.00189 0.00199 0.00017 0.00017 -0.00028 -0.00028 -0.00012 0.00014 -0.00035 -0.00010 -0.00034 -0.00016 -0.00011 0.00007 -0.00034 -0.00038 -0.00009 -0.00013 0.00011 -0.00008 0.00011 -0.00007 0.00014 0.00018 -0.00011 -0.00007 3.04052 3.00293 2.94148 2.10270 2.96585 2.99446 2.89557 2.95836 2.99383 2.90381 2.86838 2.09775 2.09374 2.87468 2.09508 2.09678 2.91585 2.09219 2.10028 2.91937 2.09232 2.09215 2.08802 2.08373 2.08395 2.58194 2.07257 2.58457 2.07689 2.57839 2.07572 2.58275 2.07499 2.08622 2.08603 2.09088 2.08903 2.08713 2.08972 2.78071 2.07396 2.78228 2.07291 2.07220 2.07249 2.07347 1.93356 1.81924 1.92679 1.82997 1.86301 1.96051 1.84451 1.95248 1.88612 1.93713 1.87754 1.95935 1.92105 1.96100 1.87155 1.92372 1.82000 2.02682 1.89909 1.92460 1.91868 1.85731 1.82674 1.98910 1.90049 1.93059 1.91225 1.88635 1.83909 2.04069 1.90929 1.86547 1.88357 1.89969 1.85699 2.03267 1.89842 1.86034 1.91426 1.89744 1.85182 1.95332 1.95382 1.94232 1.87491 1.87319 1.86142 2.15696 2.04469 2.07786 2.13079 2.05008 2.09488 2.12933 2.04606 2.10475 2.11915 2.05822 2.10330 1.94339 1.95557 1.91677 1.87819 1.88517 1.88223 1.96201 1.94383 1.92261 1.88426 1.87379 1.87374 2.11839 2.09381 2.07098 2.10844 2.10035 2.07437 2.09406 2.10991 2.07919 2.09802 2.10708 2.07779 0.73849 2.79128 -1.45363 2.99611 -1.23429 0.80399 -1.28924 0.76355 2.80183 0.98623 3.06950 -1.19377 -1.27449 0.80879 2.82870 3.00825 -1.19166 0.82826 -1.44014 0.66597 2.74718 0.89341 2.99951 -1.20246 2.87288 -1.30420 0.77701 -2.68709 1.42097 -0.57327 1.56819 -0.60694 -2.60118 -0.48663 -2.66176 1.62718 -3.07573 1.06069 -0.94313 -0.97362 -3.12038 1.15898 1.11910 -1.02767 -3.03148 2.56098 -0.67362 0.35607 -2.87853 -1.70396 1.34462 -2.86271 1.27992 -0.73322 1.30847 -0.83208 -2.84522 -0.66234 -2.80289 1.46715 1.03906 -1.13396 -3.12380 -3.10811 1.00206 -0.98779 -1.06791 3.04226 1.05241 2.72238 -0.55001 0.52295 -2.74945 -1.48074 1.53004 0.37475 -2.85021 2.53979 -0.68516 -1.77460 1.28363 0.46215 -2.75533 2.59625 -0.62123 -1.69154 1.37417 -0.99505 1.10951 -3.08229 1.16490 -3.01373 -0.92235 -3.10977 -1.00521 1.08617 -1.07453 1.04267 3.11975 1.09038 -3.07561 -0.99853 3.10805 -1.05794 1.01914 -0.06184 3.07451 -3.10876 0.02759 -0.11451 3.03456 -3.12203 0.02705 -0.06038 3.07378 -3.11586 0.01830 -0.03031 3.08459 -3.09408 0.02083 -0.11045 3.03845 3.03632 -0.09796 -0.16414 3.00370 2.97008 -0.14527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000025 0.004713 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.720617e-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 1 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 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 2 3 8 19 4 6 9 5 7 10 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 15 31 16 32 17 33 18 34 35 36 37 38 39 40 17 41 18 42 43 44 1.609 1.5892 1.5566 1.1127 1.5696 1.5846 1.5324 1.5656 1.5844 1.5366 1.5179 1.1101 1.108 1.5212 1.1087 1.1096 1.5431 1.1071 1.1114 1.5449 1.1072 1.1071 1.105 1.1027 1.1028 1.3664 1.0968 1.3678 1.0991 1.3645 1.0985 1.3668 1.0981 1.104 1.1039 1.1064 1.1055 1.1045 1.1059 1.4716 1.0975 1.4724 1.097 1.0966 1.0967 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 2 2 2 3 3 8 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 11 11 20 3 3 3 12 12 22 2 2 2 13 13 24 3 3 3 14 14 26 1 1 1 28 28 29 2 2 15 3 3 16 4 4 17 5 5 18 6 6 6 35 35 36 7 7 7 38 38 39 9 9 17 10 10 18 11 11 15 12 12 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 8 19 8 19 19 4 6 9 6 9 9 5 7 10 7 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 18 42 42 15 43 43 16 44 44 118.8059 110.7798 104.217 110.4095 104.8585 106.737 112.3211 105.6678 111.8949 108.0625 110.9936 107.5704 112.2842 110.0743 112.3509 107.2156 110.2224 104.2688 116.1259 108.8139 110.2767 109.9411 106.4104 104.6529 113.9738 108.8795 110.6229 109.5725 108.0775 105.3599 116.9157 109.3982 106.8838 107.924 108.8478 106.3945 116.4668 108.774 106.5805 109.6822 108.7179 106.097 111.9152 111.9447 111.2924 107.4254 107.326 106.6475 123.5814 117.1462 119.0602 122.0906 117.4585 120.0234 122.0067 117.2223 120.5975 121.4236 117.9189 120.514 111.3502 112.045 109.8309 107.6114 108.009 107.8379 112.4179 111.3745 110.1614 107.9567 107.3622 107.3503 121.3735 119.9652 118.6607 120.8053 120.3395 118.8539 119.9796 120.8854 119.1336 120.2037 120.7262 119.0528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 3 3 3 8 8 8 19 19 19 2 2 2 8 8 8 19 19 19 2 2 2 3 3 3 19 19 19 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 6 6 1 1 1 7 7 7 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 7 7 2 2 20 20 21 21 3 3 22 22 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 31 31 3 3 32 32 4 4 33 33 5 5 34 34 9 9 41 41 10 10 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 6 9 4 6 9 4 6 9 5 7 10 5 7 10 5 7 10 28 29 30 28 29 30 28 29 30 11 20 21 11 20 21 11 20 21 13 24 25 13 24 25 13 24 25 15 31 15 31 15 31 12 22 23 12 22 23 12 22 23 14 26 27 14 26 27 14 26 27 16 32 16 32 16 32 17 33 17 33 17 33 18 34 18 34 18 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 41 17 41 18 42 18 42 15 43 15 43 16 44 16 44 11 43 11 43 12 44 12 42.2927 159.8902 -83.3262 171.6626 -70.7399 46.0437 -73.8883 43.7092 160.4929 56.5194 175.8801 -68.3991 -73.0196 46.3411 162.062 172.3594 -68.2799 47.441 -82.5393 38.1308 157.3738 51.1763 171.8465 -68.9106 164.6048 -74.725 44.518 -153.9885 81.3725 -32.8805 89.8463 -34.7928 -149.0458 -27.8799 -152.519 93.228 -176.2622 60.7352 -54.0735 -55.8397 -178.8423 66.349 64.0639 -58.9387 -173.7473 146.7576 -38.596 20.4127 -164.9409 -97.6125 77.0339 -164.0036 73.3439 -41.9846 74.9776 -47.675 -163.0034 -37.9224 -160.5749 84.0966 59.5363 -64.9779 -178.9793 -178.059 57.4268 -56.5746 -61.1742 174.3116 60.3102 155.9888 -31.5191 29.9452 -157.5628 -84.8348 87.6572 21.4533 -163.3094 145.5122 -39.2505 -101.6965 73.5408 26.4498 -157.8836 148.7224 -35.6109 -96.9609 78.7057 -57.0167 63.5648 -176.61 66.7415 -172.6769 -52.8518 -178.1794 -57.5978 62.2273 -61.6804 59.6247 178.627 62.3691 -176.3258 -57.3235 177.9709 -60.7241 58.2782 -3.5532 176.1467 -178.1029 1.597 -6.5545 173.8596 -178.8587 1.5553 -3.4397 176.1235 -178.519 1.0441 -1.7173 176.7559 -177.2725 1.2007 -6.3343 174.0949 173.962 -5.6088 -9.4124 172.089 170.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 216.1925999999999 AuxInfo=1/0/N:13,14,8,6,7,17,18,15,11,16,12,9,4,10,5,1,2,3/E:(1,2)(4,5)(6,7)(8,10)(9,11)(12,14)(13,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:44CCCCCCCCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580831 0.000000 1.566541 2.704215 0.000000 2.588732 1.552234 3.096133 0.000000 2.582528 3.130014 1.552699 3.435776 0.000000 2.505461 1.566562 3.964474 2.542322 4.627173 0.000000 2.587889 4.049668 1.564014 4.615884 2.510786 5.077813 0.000000 1.538638 2.548283 2.556366 3.930501 3.245728 3.003500 2.879458 0.000000 2.568651 1.517465 3.391146 2.523773 3.131668 2.493527 4.659428 2.922230 0.000000 2.541218 3.322227 1.523336 3.007259 2.527774 4.489270 2.445947 3.864110 4.306120 0.000000 3.920918 2.569452 4.382105 1.500380 4.302129 3.303084 5.940113 5.076666 2.832478 4.305883 0.000000 3.908254 4.419597 2.552794 4.310451 1.500140 5.953378 3.153168 4.677137 4.446918 2.836586 5.018711 0.000000 3.923645 2.612829 5.268274 3.072099 5.699101 1.523782 6.510074 4.410343 3.046166 5.656426 3.144669 6.946498 0.000000 3.123195 4.665204 2.604583 5.206133 3.915972 5.330586 1.526002 3.373745 5.586976 2.960738 6.663224 4.523986 6.825371 0.000000 3.780616 2.514662 4.376952 2.860558 3.812665 3.360851 5.749428 4.259494 1.342750 5.068165 2.428542 4.855084 3.350050 6.765119 0.000000 3.764057 4.346707 2.507911 3.735015 2.864695 5.638779 3.219190 5.034146 5.112454 1.342578 4.745818 2.433844 6.663772 3.880628 5.633228 0.000000 4.359133 2.924731 4.862401 2.484018 4.435564 3.662195 6.380255 5.208810 2.444075 5.126106 1.342323 5.225662 3.320463 7.288143 1.463068 5.541095 0.000000 4.340094 4.875719 2.901077 4.419007 2.482659 6.345333 3.463777 5.375512 5.233688 2.441741 5.191287 1.342817 7.329945 4.529199 5.616424 1.464368 5.687209 0.000000 1.122736 2.167066 2.150051 2.867522 3.495116 2.550308 2.878291 2.152637 3.473755 2.584132 4.317056 4.646128 4.011052 2.842751 4.632591 3.920862 4.995393 4.808162 0.000000 2.953628 2.186371 3.547718 1.105354 4.236920 2.623663 4.934550 4.350304 3.450411 3.133282 2.156518 5.038306 3.129496 5.213365 3.861195 3.938152 3.345575 4.917070 2.793895 0.000000 2.695512 2.203036 2.581764 1.114742 2.777425 3.486261 4.110155 4.131959 2.989290 2.240128 2.090791 3.369724 4.168992 4.844575 3.303530 2.712854 2.984218 3.340369 3.063018 1.771924 0.000000 2.934340 3.579388 2.188623 4.237425 1.105303 4.952934 2.646602 3.041116 3.264066 3.465047 5.041132 2.159552 6.052823 4.122183 4.027842 3.874296 4.947947 3.349173 3.941968 5.076291 3.752986 0.000000 2.699529 2.626219 2.200290 2.797034 1.114567 4.176939 3.479484 3.481696 2.362210 2.964564 3.376969 2.112381 5.015501 4.768275 2.789328 3.296271 3.362376 2.998240 3.674851 3.773444 2.271316 1.764931 0.000000 2.691111 2.189850 4.242417 3.500522 4.890775 1.111407 5.108564 2.566625 2.725232 5.045729 4.262856 6.326451 2.156038 5.326330 3.761244 6.260010 4.395301 6.867232 2.815174 3.671195 4.330724 4.979830 4.560336 0.000000 2.671871 2.189525 4.067984 2.793782 5.035277 1.107208 5.059816 3.343248 3.451119 4.326361 3.778042 6.269936 2.156308 5.013128 4.332372 5.537672 4.434992 6.462760 2.229350 2.436619 3.663361 5.470583 4.740243 1.770343 0.000000 2.865769 4.293166 2.199812 5.142449 2.724481 5.254052 1.105393 2.568990 4.620782 3.423799 6.381264 3.545694 6.684347 2.167391 5.762062 4.181199 6.618752 4.178001 3.356179 5.584075 4.751960 2.390673 3.670877 5.070420 5.389718 0.000000 3.529312 4.859008 2.175811 5.199006 2.671573 6.027309 1.110665 3.919993 5.370598 2.656980 6.437574 2.746383 7.403039 2.159312 6.320526 2.950571 6.879700 2.907196 3.845960 5.553441 4.490375 2.861937 3.751238 6.137103 6.019620 1.760373 0.000000 2.196192 2.969198 2.768845 4.326714 2.920310 3.683816 3.037665 1.095133 2.802669 4.249100 5.292197 4.345758 4.929910 3.904262 4.041139 5.236743 5.189707 5.275288 3.079741 4.960154 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5.460651 4.750577 7.493685 6.327469 3.447149 6.084223 2.144894 6.115486 4.237863 8.434884 2.222503 6.429779 1.096588 6.532326 6.155317 4.267535 4.012030 6.024359 4.382259 5.431950 5.538208 7.742003 7.924437 6.252784 6.301312 7.390700 4.341121 6.376412 2.486606 6.497303 3.641059 3.939889 5.218336 8.328657 8.493006 9.465761 2.533643 6.939787 0.000000 5.518401 6.058399 4.027032 5.505221 3.523878 7.531330 4.419611 6.496993 6.419362 3.442404 6.079637 2.145432 8.498996 5.448381 6.695429 2.222428 6.593812 1.096744 5.971117 6.037060 4.416690 4.270587 4.015546 8.105844 7.567530 5.093861 3.661481 6.301284 7.483959 6.764743 6.864764 4.351471 6.320418 2.484818 8.683359 8.302408 9.495142 6.319041 5.200405 5.957442 7.299454 2.538194 7.210698 0.000000 0.6294435 0.3361771 0.2788765 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= 229 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 12121 LenP2D= 39740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.28D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.999800675998 -700.157953207532 -0.158152531533 -700.409005563119 -0.251052355587 -700.404196659770 0.004808903349 -700.420648389356 -0.016451729586 -700.421094488589 -0.000446099232 -700.421110518786 -0.000016030197 -700.421117477945 -0.000006959159 -700.421219791951 -0.000102314007 -700.421221070580 -0.000001278628 -700.421220906803 0.000000163776 -700.421221164603 -0.000000257800 -700.421221186818 -0.000000022215 -700.421221187870 -0.000000001052 -700.421221187909 -0.000000000039 -700.421221187906 0.000000000003 -700.421221188 16 6.973159921654e+02 -4.457324620207e+03 1.643185097580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.47009056e-02 -1.97645559e-01 -1.97314911e-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 43 44 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 1 1 1 1 1 1 1 1 0.002253441 -0.009427243 -0.004540052 0.003342891 -0.001446221 -0.007794402 0.000167824 0.003396112 0.003911021 0.007700808 0.001775007 0.000507813 -0.011368100 -0.000499896 -0.000674757 -0.000738635 -0.005577688 0.003717222 0.005400472 0.002116867 0.004187673 0.000055251 -0.006421492 0.001139807 0.012028300 -0.013186693 0.000336595 -0.009387748 -0.011806288 0.003372116 0.001056612 -0.000232140 -0.018600403 0.000335250 -0.002880074 0.020714970 -0.005862211 0.001438854 -0.001095000 0.002899761 -0.003300149 -0.003154238 -0.011124694 0.014635343 0.003878119 0.009263890 0.016412170 -0.004458386 -0.006254160 0.004121640 0.015246825 0.006683852 0.004590457 -0.016422478 -0.001792495 0.002099013 0.004820346 0.000424161 -0.000549302 -0.001723113 -0.003213038 -0.004721292 -0.002647668 0.001140819 -0.000493656 0.001142406 0.003720140 -0.001841864 0.002039822 -0.003719262 0.002360429 -0.003008999 0.002422379 0.000484038 -0.002148730 -0.001442852 -0.000485340 0.001304152 -0.002222134 -0.000259197 -0.000770222 0.002357087 0.001802425 0.005581317 0.000684693 -0.001532594 0.001904927 0.003108684 -0.002707687 0.000317346 -0.000673004 -0.001697077 0.006297318 -0.001311845 -0.002654883 -0.008105249 -0.004138992 0.006793622 -0.003790443 0.003549487 0.007245656 0.003782304 -0.001237334 0.000791080 0.003590561 -0.001270337 0.002390255 -0.004099949 -0.003593337 -0.006508348 -0.001353492 -0.004064625 -0.004742510 -0.000483452 0.000799380 0.002328152 -0.004651828 0.005159438 -0.003291528 0.001449159 -0.000546304 -0.001012659 0.007347864 0.000468194 -0.000390269 -0.007352054 -0.004585778 0.006209108 -0.001515106 0.003524069 0.006675860 0.001800338 0.020714970 0.005659579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.431622841633 -700.431650382162 -0.000027540529 -700.431650176922 0.000000205239 -700.431650475980 -0.000000299058 -700.431650526955 -0.000000050974 -700.431650529287 -0.000000002332 -700.431650529413 -0.000000000126 -700.431650529421 -0.000000000008 -700.431650529421 0.000000000001 -700.431650529 9 6.964342071230e+02 -4.413067943104e+03 1.621603841460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 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 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 -9.913869 -9.912443 -9.902553 -9.896021 -9.894576 -9.894521 -9.893061 -9.892770 -9.892006 -9.890061 -9.889621 -9.887988 -9.887342 -9.885706 -9.884789 -9.878917 -9.877509 -9.869888 -0.772693 -0.753991 -0.714470 -0.693327 -0.668999 -0.661509 -0.660925 -0.638433 -0.632459 -0.573517 -0.562601 -0.548800 -0.530692 -0.525756 -0.501540 -0.485630 -0.445876 -0.442226 -0.417601 -0.415064 -0.405093 -0.401789 -0.391158 -0.383287 -0.370254 -0.364842 -0.360859 -0.358078 -0.355669 -0.350867 -0.343029 -0.331891 -0.322050 -0.320770 -0.310163 -0.307060 -0.303473 -0.294965 -0.291649 -0.288154 -0.283244 -0.271424 -0.265374 -0.258700 -0.257032 -0.253452 -0.249907 -0.185681 -0.163554 -0.062120 -0.044862 0.043903 0.053239 0.077658 0.086396 0.089187 0.102972 0.106830 0.113692 0.118172 0.122810 0.125873 0.129702 0.131090 0.136007 0.137457 0.138725 0.143603 0.149454 0.154181 0.155395 0.161304 0.165614 0.168362 0.175270 0.178701 0.185418 0.188611 0.198219 0.201833 0.205524 0.210234 0.216717 0.218409 0.221494 0.222006 0.223675 0.231750 0.236547 0.240646 0.256778 0.263453 0.269770 0.278256 0.290771 0.293318 0.293717 0.300590 0.315680 0.318625 0.328189 0.334817 0.342078 0.345042 0.348584 0.358129 0.363022 0.369470 0.373417 0.376648 0.379204 0.383895 0.390881 0.395998 0.406659 0.410457 0.419518 0.423508 0.427908 0.438919 0.443719 0.449534 0.458755 0.468992 0.472911 0.481083 0.485469 0.499496 0.506187 0.520426 0.527188 0.537590 0.548918 0.560349 0.573272 0.589356 0.593617 0.602355 0.609075 0.613709 0.626239 0.643577 0.657066 0.670568 0.681021 0.694600 0.701874 0.704693 0.760042 0.798043 0.816539 0.842614 0.874013 0.882735 0.900556 0.905970 0.919903 0.933348 0.940858 0.955376 0.961942 0.974106 0.994097 1.012281 1.024319 1.042738 1.055032 1.066672 1.069981 1.106881 1.109128 1.114815 1.130882 1.136559 1.148377 1.156359 1.170095 1.173383 1.186438 1.201802 1.216337 1.228913 1.249153 1.264663 1.288327 1.298896 1.324384 1.337993 1.371270 1.390641 1.408117 1.419824 1.460765 1.483506 1.537628 1.570998 22.384718 22.416307 22.535273 22.540347 22.548834 22.592826 22.623828 22.647170 22.657837 22.673297 22.688650 22.694122 22.697408 22.706638 22.725114 22.752209 22.767722 22.784614 15.960298 15.959907 15.959079 15.956439 15.954136 15.956246 15.956326 15.956230 15.955470 15.954919 15.956201 15.956216 15.957571 15.955826 15.957471 15.955684 15.957263 15.956958 1.313956 1.404161 1.438393 1.437493 1.460434 1.537669 1.430872 1.456310 1.478693 1.392175 1.426155 1.301769 1.366660 1.409288 1.385611 1.318587 0.954608 1.019270 1.029832 1.227073 1.104595 1.112659 1.006808 1.124899 1.073662 1.047336 1.127634 1.173561 1.126362 1.189842 1.139354 1.065622 1.162473 1.245200 1.155613 1.195194 1.243528 1.204763 1.150907 1.135655 1.267238 1.178546 1.305530 1.306788 1.121813 1.372392 1.344848 1.204890 1.318141 1.302654 1.377898 1.445504 1.451210 1.171498 1.069261 1.194785 1.087538 1.038538 1.113682 1.135845 1.166079 1.197840 1.247067 1.217653 1.186777 1.120666 1.271872 1.108694 1.171466 1.039731 1.156461 1.248079 1.219443 1.171329 1.182343 0.989665 1.163599 1.272853 1.219033 1.305895 1.202728 1.169854 1.356856 1.223834 1.236659 1.299480 1.142087 1.461551 1.425594 1.346752 1.189361 1.316274 1.534833 1.272960 1.433760 1.462845 1.413167 1.340644 1.387066 1.546085 1.639511 1.515215 2.001380 1.537136 1.484981 1.742713 1.754336 1.676802 1.574342 1.837344 1.787229 1.838345 1.774675 1.901100 1.722621 1.698080 1.798898 1.995836 1.790539 1.828795 1.955051 2.246460 2.178190 2.005713 2.136352 2.234712 2.124104 2.015644 2.459817 2.324956 2.041336 2.065182 1.992643 1.899397 1.853236 2.227537 2.181660 1.995556 2.079357 1.915883 2.064666 2.157453 2.009420 1.904097 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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 43 44 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 H H H H H H H H -0.105442 0.269678 0.300566 -0.536846 -0.516213 -0.428165 -0.440478 -0.843686 -0.221690 -0.261457 -0.228606 -0.233508 -0.715083 -0.733258 -0.297133 -0.287442 -0.226239 -0.231760 0.186792 0.200359 0.275477 0.195873 0.265278 0.195854 0.196364 0.213806 0.234318 0.223219 0.219452 0.236139 0.242389 0.236659 0.209004 0.208298 0.236806 0.225723 0.205401 0.216475 0.235859 0.215316 0.212691 0.215640 0.216753 0.216817 0.00000 9.97589710e-02 -2.30765927e-01 -2.21375806e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2536 -0.5865 -0.0563 0.6415 -114.8784 -110.2662 -105.9284 -0.2012 0.3659 -0.5014 -4.5207 0.0914 4.4293 -0.2012 0.3659 -0.5014 9.6756 33.5534 -1.2172 2.6573 25.3597 3.8035 0.2060 17.7038 -1.4058 -2.6784 -3767.7278 -1743.7679 -830.8665 -53.6163 103.0742 -10.1131 -0.2372 98.9519 3.7476 -823.3725 -731.6295 -423.6615 2.6840 34.0274 -6.1849 0 -700.4316505 4.915E-9 2.658E-5 -3.361032,0.0679648,3.2930673,-0.149569,0.2720276,-0.3727826 C01 [X(C18H26)] 0.099759 -0.2307659 -0.0221376 @ -0.000022012 0.000000520 0.000039877 0.000011621 0.000044620 -0.000023082 0.000047189 -0.000002127 0.000015556 0.000009982 0.000019795 0.000048136 -0.000075865 -0.000074444 -0.000025945 -0.000070392 0.000018817 -0.000007475 -0.000041973 -0.000015246 -0.000006386 -0.000007102 0.000051374 0.000013219 0.000011236 0.000028345 -0.000037818 0.000032061 0.000061071 -0.000037573 -0.000029947 -0.000000277 0.000031384 0.000051259 0.000022542 -0.000048344 0.000003282 0.000018241 -0.000014996 -0.000003226 -0.000023204 -0.000014862 0.000042046 -0.000000170 -0.000049668 -0.000010056 -0.000050049 0.000024239 0.000069162 -0.000041666 -0.000011514 -0.000053129 -0.000048694 0.000034834 0.000028676 0.000016953 0.000010229 -0.000032138 -0.000004999 0.000011811 0.000000087 -0.000011594 0.000012180 0.000025237 0.000015776 -0.000003110 -0.000009961 -0.000001541 -0.000033864 -0.000004996 0.000002197 0.000024073 -0.000014579 0.000009873 0.000015482 -0.000004120 -0.000014655 -0.000011586 -0.000003731 -0.000015367 -0.000023036 -0.000004867 0.000000050 -0.000002332 0.000020031 0.000023550 0.000005359 0.000026260 -0.000002167 -0.000011129 0.000009465 0.000033919 0.000006742 -0.000015837 0.000006581 0.000008894 0.000005218 -0.000006082 0.000037814 0.000015722 -0.000016582 -0.000050607 0.000013943 0.000002526 -0.000002562 0.000002808 -0.000010313 0.000039717 0.000008007 0.000000033 0.000021542 0.000002658 0.000017470 0.000000329 -0.000002854 -0.000007209 0.000012880 -0.000043594 -0.000006134 0.000010633 0.000011316 0.000008195 -0.000017091 -0.000006212 -0.000018273 0.000017794 0.000023001 -0.000007842 0.000010866 -0.000013676 -0.000023817 -0.000020610 216.1925999999999 AuxInfo=1/0/N:13,14,8,6,7,17,18,15,11,16,12,9,4,10,5,1,2,3/E:(1,2)(4,5)(6,7)(8,10)(9,11)(12,14)(13,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:44CCCCCCCCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000182225 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:13,14,8,6,7,17,18,15,11,16,12,9,4,10,5,1,2,3/E:(1,2)(4,5)(6,7)(8,10)(9,11)(12,14)(13,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:44CCCCCCCCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16302.inp" -scrdir="/scratch/" chk=000182225-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 000182225 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000587 0.000117 0.069891 0.019075 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.399423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.5982678359 232 536 232 67 67 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 44 44 44 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 0 0 216.1925999999999 AuxInfo=1/0/N:13,14,8,6,7,17,18,15,11,16,12,9,4,10,5,1,2,3/E:(1,2)(4,5)(6,7)(8,10)(9,11)(12,14)(13,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:44CCCCCCCCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.609003 0.000000 1.589204 2.752933 0.000000 2.640205 1.569554 3.143579 0.000000 2.619875 3.253282 1.565626 3.579099 0.000000 2.544974 1.584585 4.014003 2.552778 4.756537 0.000000 2.600805 4.104361 1.584351 4.661950 2.535676 5.113224 0.000000 1.556620 2.605593 2.583407 4.001358 3.228349 3.112058 2.916413 0.000000 2.603057 1.532369 3.490068 2.556364 3.316687 2.514971 4.796924 2.955444 0.000000 2.596955 3.350821 1.536649 3.016125 2.544737 4.518123 2.464056 3.933476 4.371200 0.000000 3.979432 2.620259 4.408583 1.517913 4.411559 3.400692 5.982903 5.157198 2.867805 4.274121 0.000000 3.973412 4.559190 2.588582 4.476939 1.521228 6.098031 3.188797 4.685788 4.649437 2.867015 5.137866 0.000000 3.991614 2.665666 5.346511 3.079880 5.895564 1.543089 6.577139 4.556998 3.131760 5.678125 3.275887 7.155239 0.000000 3.160800 4.706886 2.660581 5.235934 3.971196 5.331696 1.544915 3.464451 5.702111 3.029120 6.700601 4.592202 6.830059 0.000000 3.835215 2.555667 4.478820 2.905438 4.007929 3.418629 5.898164 4.308436 1.366388 5.126680 2.456502 5.075797 3.476323 6.893231 0.000000 3.852035 4.444372 2.542703 3.835508 2.901024 5.732867 3.228429 5.108918 5.249100 1.367785 4.785849 2.461915 6.764246 3.931584 5.769576 0.000000 4.417998 2.981228 4.914596 2.522202 4.567893 3.770347 6.466409 5.277511 2.475162 5.125174 1.364512 5.372433 3.500337 7.367099 1.471629 5.610196 0.000000 4.422831 5.005712 2.942088 4.568133 2.520001 6.474729 3.489299 5.420666 5.418624 2.470129 5.282276 1.366819 7.498244 4.590225 5.812758 1.472396 5.808270 0.000000 1.112744 2.169452 2.161182 2.923161 3.526510 2.539522 2.834618 2.158447 3.478098 2.674905 4.394897 4.714813 4.015795 2.816377 4.671253 4.039864 5.063204 4.906179 0.000000 3.048782 2.195356 3.651412 1.110088 4.416324 2.573823 5.017836 4.459712 3.457094 3.232832 2.164653 5.253779 3.004739 5.276255 3.870648 4.125258 3.358760 5.132658 2.911457 0.000000 2.697152 2.212793 2.588556 1.107979 2.945754 3.465891 4.113142 4.162163 3.091440 2.162140 2.117063 3.574759 4.172738 4.809308 3.443530 2.773514 3.080713 3.504391 3.040646 1.755615 0.000000 2.960454 3.732814 2.191725 4.403167 1.108674 5.114435 2.642090 2.997299 3.519124 3.473082 5.204195 2.161777 6.308138 4.139607 4.305277 3.890891 5.152259 3.364744 3.936230 5.258167 3.933196 0.000000 2.742150 2.776713 2.214954 3.006407 1.109562 4.342790 3.500980 3.441549 2.535421 3.006272 3.547157 2.143078 5.264857 4.828151 2.983950 3.378315 3.526589 3.068868 3.737006 4.006776 2.539277 1.764077 0.000000 2.757860 2.214040 4.335814 3.518742 5.038007 1.107125 5.204767 2.721222 2.735342 5.122277 4.341799 6.489233 2.158329 5.395344 3.795895 6.387311 4.476739 7.021302 2.820395 3.641761 4.335409 5.162733 4.710348 0.000000 2.661242 2.183847 4.044722 2.795682 5.092071 1.111433 4.992189 3.410149 3.459896 4.301778 3.886839 6.342457 2.173595 4.908172 4.388796 5.575739 4.551366 6.525111 2.177716 2.403913 3.580255 5.538653 4.857402 1.776408 0.000000 2.860829 4.357380 2.205736 5.200702 2.725239 5.309769 1.107228 2.572990 4.773286 3.435641 6.444909 3.554713 6.791297 2.182881 5.929305 4.182517 6.725392 4.185524 3.286038 5.669102 4.778867 2.362120 3.658784 5.186765 5.339658 0.000000 3.535939 4.909611 2.176463 5.237558 2.683475 6.057343 1.107126 3.942031 5.517089 2.640516 6.462324 2.765015 7.466122 2.170314 6.479775 2.911676 6.957648 2.898882 3.807325 5.631801 4.496111 2.849829 3.761062 6.228839 5.942959 1.769590 0.000000 2.219888 3.060117 2.778762 4.407684 2.862789 3.843324 3.085332 1.104952 2.898251 4.281862 5.374293 4.304298 5.152178 4.006050 4.131878 5.264842 5.270927 5.270948 3.087777 5.073957 4.459988 2.311299 3.064481 3.452883 4.330950 2.483782 3.934667 0.000000 2.218549 2.708852 3.556074 4.246196 4.154664 2.687132 3.988699 1.102701 2.925709 4.789309 5.272297 5.655265 4.006739 4.350351 4.256477 6.019139 5.288621 6.397265 2.616796 4.627598 4.666622 3.924428 4.151774 1.959054 3.120194 3.636731 5.034142 1.779500 0.000000 2.210384 3.544354 2.911914 4.825570 3.769844 3.893826 2.643020 1.102754 4.051920 4.190471 6.100449 5.081535 5.394595 2.846113 5.403595 5.364283 6.327166 5.723546 2.411824 5.139745 4.878833 3.462147 4.234861 3.444985 3.939107 2.184498 3.703274 1.778408 1.768826 0.000000 2.799183 2.254937 3.726093 3.549146 3.479144 2.979733 4.760641 2.535756 1.096781 4.892704 3.963926 4.906584 3.739107 5.697221 2.127392 5.811829 3.465454 5.852781 3.735756 4.388480 3.990081 3.329461 2.892460 2.776057 3.926261 4.486489 5.532908 2.237534 2.397658 3.613939 0.000000 2.770967 3.433745 2.264229 3.000893 3.526790 4.267605 3.018342 4.183461 4.724998 1.099065 4.369306 3.964966 5.389468 3.050208 5.523965 2.140824 5.401741 3.471248 2.410536 2.825242 2.389258 4.397906 3.872245 4.946274 3.801798 4.018909 3.366825 4.772093 4.894634 4.362194 5.306262 0.000000 4.864947 3.595759 5.162398 2.244143 5.214605 4.222053 6.719134 6.147280 3.966071 4.731768 1.098474 5.725903 3.911320 7.351958 3.463960 5.062321 2.143458 5.648606 5.138917 2.493917 2.634455 6.099955 4.405731 5.238805 4.533021 7.292151 7.113776 6.412426 6.282339 7.037895 5.062257 4.717072 0.000000 4.859777 5.376237 3.563256 5.360612 2.254817 6.933935 3.997594 5.363340 5.202672 3.964829 5.839081 1.098085 7.937950 5.463652 5.488676 3.467250 5.870941 2.144326 5.687710 6.218435 4.511505 2.485400 2.704812 7.254607 7.279164 4.144922 3.482527 4.788333 6.308555 5.766341 5.346129 5.062986 6.433334 0.000000 4.379173 2.925719 5.674300 3.425752 5.943812 2.200089 6.963631 4.778651 2.814334 6.153817 3.259405 7.210942 1.104006 7.416486 2.857071 7.155741 3.039378 7.701439 4.653541 3.656022 4.491493 6.266582 5.174922 2.556584 3.103934 7.065499 7.818429 5.159886 4.188701 5.731077 3.365368 6.039298 3.985804 7.873638 0.000000 4.375196 2.985019 5.535129 2.801810 6.093547 2.208733 6.866862 5.235331 3.616901 5.576103 2.780993 7.194524 1.103924 7.104007 3.727760 6.543925 3.296803 7.366768 4.324432 2.518452 3.888582 6.673099 5.426099 3.094547 2.523091 7.234220 7.665478 5.835375 4.852574 6.060681 4.432691 5.211207 3.147401 8.016332 1.781841 0.000000 4.726105 3.600418 6.178099 4.097473 6.844479 2.182604 7.275858 5.110383 4.085476 6.523076 4.342282 8.147813 1.106445 7.354979 4.486080 7.675468 4.560302 8.479020 4.585372 3.852001 5.174358 7.193578 6.280634 2.443894 2.521198 7.451315 8.227472 5.794825 4.399391 5.828561 4.523128 6.123991 4.882977 8.948214 1.788395 1.786387 0.000000 2.872968 4.372610 2.970466 5.100886 4.376356 4.696029 2.216202 2.985782 5.430086 3.497057 6.593468 5.270606 6.206453 1.105504 6.702993 4.626773 7.236525 5.379756 2.312848 5.051184 4.908027 4.485852 5.072930 4.638978 4.210148 2.572152 3.110703 3.757490 3.671613 2.268257 5.372138 3.310517 7.293055 6.160332 6.846013 6.577440 6.606390 0.000000 3.552802 4.929598 2.938636 5.142209 4.329231 5.545309 2.202368 4.229777 6.093020 2.711072 6.610123 4.743480 6.955750 1.104481 7.189808 3.499326 7.449006 4.422392 3.029633 5.021341 4.629855 4.739216 5.129670 5.799608 4.978789 3.109499 2.530847 4.837400 5.071611 3.764411 6.270739 2.487276 7.114781 5.702410 7.632834 7.065672 7.493299 1.787425 0.000000 4.161728 5.744043 3.600211 6.328308 4.722972 6.335711 2.188021 4.196420 6.645577 4.000016 7.779953 5.200401 7.853680 1.105877 7.856546 4.715283 8.402537 5.213856 3.860804 6.381378 5.871635 4.724442 5.672691 6.294352 5.914231 2.506253 2.497416 4.622723 5.066504 3.388692 6.528474 4.072497 8.439423 5.950790 8.424311 8.173657 8.332406 1.781782 1.780822 0.000000 4.691466 3.547601 5.279600 3.997201 4.585222 4.309139 6.603631 4.902550 2.137669 6.052176 3.430743 5.591993 4.265699 7.693889 1.097520 6.619486 2.218007 6.474139 5.598922 4.966584 4.466255 4.686903 3.561395 4.497784 5.343090 6.493027 7.147501 4.530111 4.788613 5.995166 2.447465 6.533625 4.348421 5.813770 3.450827 4.606485 5.176854 7.513251 8.078249 8.597568 0.000000 4.719276 5.203917 3.541207 4.360390 3.987364 6.371391 4.129049 6.057514 6.117575 2.142431 5.220531 3.433360 7.298966 4.558927 6.553165 1.096981 6.191186 2.220412 4.729655 4.441567 3.324542 4.986864 4.379978 7.118408 6.092030 5.148802 3.761579 6.300862 6.923621 6.271981 6.766938 2.471955 5.278831 4.348321 7.767691 6.938736 8.178072 5.259182 3.894110 5.294497 7.444219 0.000000 5.509927 4.071995 5.939818 3.524636 5.460651 4.750578 7.493686 6.327469 3.447150 6.084223 2.144894 6.115486 4.237864 8.434884 2.222503 6.429779 1.096589 6.532327 6.155317 4.267535 4.012031 6.024360 4.382260 5.431950 5.538208 7.742003 7.924438 6.252784 6.301312 7.390700 4.341121 6.376412 2.486606 6.497303 3.641058 3.939889 5.218337 8.328658 8.493006 9.465762 2.533643 6.939788 0.000000 5.518401 6.058399 4.027033 5.505221 3.523878 7.531330 4.419610 6.496993 6.419363 3.442404 6.079638 2.145432 8.498996 5.448380 6.695429 2.222427 6.593812 1.096744 5.971117 6.037061 4.416690 4.270587 4.015546 8.105843 7.567529 5.093861 3.661481 6.301283 7.483959 6.764743 6.864763 4.351472 6.320418 2.484818 8.683359 8.302408 9.495143 6.319041 5.200405 5.957442 7.299454 2.538194 7.210699 0.000000 C18H26 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 0 0 216.1925999999999 AuxInfo=1/0/N:13,14,8,6,7,17,18,15,11,16,12,9,4,10,5,1,2,3/E:(1,2)(4,5)(6,7)(8,10)(9,11)(12,14)(13,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:44CCCCCCCCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6294436 0.3361771 0.2788765 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= 12880 NPrTT= 64002 LenC2= 12121 LenP2D= 39740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.28D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -700.036440351830 -700.185102699070 -0.148662347240 -700.420787261781 -0.235684562711 -700.412227147387 0.008560114395 -700.431149063329 -0.018921915942 -700.431614020515 -0.000464957187 -700.431630360080 -0.000016339565 -700.431638591799 -0.000008231719 -700.431464443515 0.000174148284 -700.431465097600 -0.000000654085 -700.431464709649 0.000000387951 -700.431465371471 -0.000000661822 -700.431465394737 -0.000000023266 -700.431465394992 -0.000000000256 -700.431465395002 -0.000000000010 -700.431465395055 -0.000000000053 -700.431465395 16 6.964351436545e+02 -4.413068961611e+03 1.621604084726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607140. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.30D+02 8.51D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.83D+01 2.09D+00. 132 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.16D-01 3.26D-02. 132 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.69D-05 4.50D-04. 57 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.23D-09 4.15D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.28D-13 2.81D-08. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.78D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 590 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.607 0.409 187.064 5.199 1.315 171.121 294.021 2.637 338.616 18.364 4.618 367.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4605.400S 2017-10-26T12:25:01.000+02:00 -9.91385 -9.91241 -9.90253 -9.89602 -9.89457 -9.89452 -9.89306 -9.89277 -9.89199 -9.89005 -9.88962 -9.88798 -9.88735 -9.88570 -9.88478 -9.87891 -9.87751 -9.86990 -0.77268 -0.75398 -0.71446 -0.69333 -0.66900 -0.66151 -0.66093 -0.63843 -0.63246 -0.57351 -0.56260 -0.54880 -0.53069 -0.52575 -0.50154 -0.48563 -0.44586 -0.44222 -0.41761 -0.41506 -0.40509 -0.40178 -0.39116 -0.38328 -0.37025 -0.36484 -0.36086 -0.35808 -0.35567 -0.35087 -0.34303 -0.33189 -0.32205 -0.32077 -0.31016 -0.30706 -0.30347 -0.29496 -0.29165 -0.28816 -0.28324 -0.27142 -0.26538 -0.25870 -0.25703 -0.25345 -0.24991 -0.18568 -0.16355 -0.06212 -0.04486 0.04390 0.05324 0.07766 0.08640 0.08920 0.10298 0.10684 0.11370 0.11818 0.12282 0.12588 0.12970 0.13109 0.13601 0.13746 0.13873 0.14361 0.14946 0.15418 0.15540 0.16131 0.16562 0.16836 0.17527 0.17870 0.18542 0.18861 0.19822 0.20183 0.20553 0.21024 0.21672 0.21841 0.22150 0.22201 0.22367 0.23175 0.23655 0.24065 0.25678 0.26346 0.26977 0.27826 0.29077 0.29331 0.29372 0.30059 0.31568 0.31864 0.32819 0.33481 0.34207 0.34505 0.34859 0.35811 0.36303 0.36947 0.37340 0.37665 0.37922 0.38390 0.39089 0.39600 0.40665 0.41047 0.41951 0.42351 0.42792 0.43892 0.44372 0.44953 0.45876 0.46902 0.47292 0.48110 0.48548 0.49950 0.50620 0.52043 0.52720 0.53762 0.54893 0.56039 0.57331 0.58937 0.59363 0.60241 0.60909 0.61377 0.62627 0.64358 0.65708 0.67063 0.68106 0.69462 0.70190 0.70472 0.76006 0.79802 0.81661 0.84263 0.87403 0.88275 0.90056 0.90595 0.91991 0.93335 0.94086 0.95539 0.96195 0.97412 0.99410 1.01228 1.02435 1.04277 1.05504 1.06669 1.06999 1.10688 1.10914 1.11483 1.13088 1.13657 1.14838 1.15635 1.17010 1.17338 1.18645 1.20181 1.21635 1.22892 1.24916 1.26467 1.28833 1.29890 1.32439 1.33802 1.37127 1.39065 1.40812 1.41985 1.46076 1.48352 1.53763 1.57100 22.38473 22.41631 22.53528 22.54036 22.54884 22.59283 22.62383 22.64717 22.65784 22.67330 22.68866 22.69413 22.69741 22.70665 22.72513 22.75223 22.76773 22.78463 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 43 44 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 H H H H H H H H -0.105331 0.270577 0.301457 -0.537178 -0.516227 -0.428651 -0.440745 -0.843877 -0.221911 -0.261570 -0.228501 -0.233685 -0.715126 -0.733276 -0.297140 -0.287449 -0.226372 -0.231734 0.186689 0.200414 0.275464 0.195824 0.265189 0.195917 0.196439 0.213791 0.234301 0.223219 0.219465 0.236177 0.242385 0.236610 0.208963 0.208349 0.236808 0.225765 0.205420 0.216485 0.235838 0.215310 0.212660 0.215642 0.216794 0.216823 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 C C C C C C C C C C C C C C C C C C 0.081358 0.270577 0.301457 -0.061300 -0.055213 -0.036295 0.007346 -0.165016 0.020474 -0.024960 -0.019539 -0.025336 -0.047133 -0.065643 -0.084480 -0.071807 -0.009579 -0.014911 0.00000 -9.41664698e-02 2.33743033e-01 -1.64144019e-02 1.94606694e+02 4.08515939e-01 1.87064459e+02 5.19893222e+00 1.31530704e+00 1.71120571e+02 -18.5285 -13.4444 -10.2198 -0.0001 0.0006 0.0007 43.2405 61.2012 86.0306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6532 61.0021 85.9847 97.5542 104.4405 136.3979 172.5142 176.5809 194.1815 201.1196 216.9735 225.3871 245.3106 256.0116 270.6538 291.7968 309.7657 344.5282 353.4233 375.6738 389.9261 414.7714 435.1507 453.4949 521.2076 543.5766 559.4996 564.7687 580.1376 610.6078 668.5833 676.2642 696.5030 699.0192 760.5780 773.9656 787.9715 797.1226 815.3248 828.2658 887.5601 897.8248 937.0705 942.7216 952.1845 957.8400 961.0349 962.7059 967.7597 972.8839 974.7097 979.8347 986.4440 991.7521 1013.7976 1034.9147 1043.4855 1061.0640 1067.0225 1077.7749 1087.5355 1128.2484 1135.2596 1145.1866 1153.8749 1180.5642 1187.3873 1200.9065 1222.7949 1225.7633 1233.1950 1272.8760 1274.5495 1303.3467 1309.4937 1317.8667 1322.4688 1328.7620 1342.9574 1356.0847 1368.0623 1384.8320 1391.1436 1401.5641 1403.7046 1411.8801 1446.0381 1453.4039 1462.6226 1467.0117 1475.4309 1479.3728 1481.3483 1482.0576 1494.4107 1503.1179 1595.0410 1607.4106 1643.7300 1653.7673 2940.9283 2947.3320 2953.1103 2960.3338 2980.0745 2983.0060 2984.2478 2988.2066 2994.4793 3007.7526 3021.7202 3030.9855 3068.4744 3071.4474 3078.8900 3081.0875 3089.3561 3091.9843 3094.0681 3102.4605 3108.8345 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