Gaussian 09 GINC-KIMIK2028 CBGUSER 000264489 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2781999999998 0 1 AuxInfo=1/0/N:26,19,25,23,24,20,21,22,18,17,16,13,14,12,11,8,15,10,9,7,4,6,5,3,1,2/CRV: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:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s4s7;s5;s6;s4;s9s11;s3;s6;s10;s5;s7;s9;s10;s13;s14;s15s21;s17s20;s16;s18s24;s15;s8;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9916.inp" -scrdir="/scratch/" chk=000264489.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 000264489 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 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 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 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 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 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 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 25 26 26 26 2 4 5 3 6 7 13 8 11 9 16 10 14 8 17 27 12 18 15 19 12 28 29 20 30 21 31 22 26 24 32 23 33 25 34 35 36 37 23 38 22 39 40 41 25 42 43 44 45 46 1.4001 1.4444 1.4749 1.433 1.4865 1.421 1.4403 1.3871 1.4571 1.4198 1.4142 1.4108 1.4043 1.4125 1.4383 1.0899 1.4535 1.4138 1.4131 1.4946 1.3477 1.0901 1.0898 1.3677 1.0918 1.3943 1.0895 1.4018 1.4958 1.3885 1.0892 1.3668 1.0886 1.3856 1.089 1.0987 1.0999 1.0994 1.4305 1.0886 1.3968 1.0886 1.0885 1.0885 1.4051 1.089 1.0879 1.0996 1.0994 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 3 2 2 7 1 1 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 12 6 6 15 4 4 12 9 9 11 3 3 20 6 6 21 10 10 22 5 5 24 7 7 23 9 9 25 10 10 10 35 35 36 13 13 23 14 14 22 15 15 21 17 17 20 16 16 25 18 18 24 15 15 15 44 44 45 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 5 5 3 6 6 7 13 13 8 11 11 9 16 16 10 14 14 8 17 17 7 27 27 12 18 18 15 19 19 12 28 28 11 29 29 20 30 30 21 31 31 22 26 26 24 32 32 23 33 33 25 34 34 35 36 37 36 37 37 23 38 38 22 39 39 21 40 40 20 41 41 25 42 42 24 43 43 44 45 46 45 46 46 117.5234 125.446 117.0189 121.2196 123.4296 115.2833 119.7784 122.4224 117.7988 121.3183 120.3708 118.2579 119.553 123.5743 116.8522 121.8399 117.7266 120.3772 118.9027 119.9027 121.1776 120.924 120.1686 118.8968 120.4194 120.8272 118.6972 119.0594 120.7816 120.1577 121.2095 117.2841 121.486 120.5041 117.7574 121.7134 121.177 118.6741 120.1487 120.0843 119.6036 120.3119 119.8865 120.6999 119.4135 121.811 120.5799 117.5979 120.4834 118.2894 121.2271 120.5756 119.2867 120.1357 111.5876 112.857 111.1142 106.6785 107.5527 106.7372 120.5602 120.9479 118.4917 120.0117 120.003 119.9853 120.58 119.8446 119.5754 120.0459 121.2956 118.658 120.4832 119.8698 119.6468 119.209 120.7311 120.054 111.2069 111.3257 112.6549 107.2643 107.0591 107.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 5 5 2 2 4 4 1 1 6 6 1 1 3 3 2 2 13 13 2 2 7 7 1 1 11 11 1 1 8 8 1 1 16 16 1 1 9 9 2 2 14 14 2 2 10 10 3 3 17 17 3 3 8 8 5 5 18 18 5 5 12 12 6 6 19 19 6 6 6 15 15 15 4 4 28 28 3 3 30 30 6 6 31 31 10 10 26 26 10 10 10 22 22 22 5 5 32 32 7 7 33 33 9 9 34 34 13 13 38 38 14 14 39 39 16 16 42 42 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 11 11 11 11 9 9 9 9 16 16 16 16 10 10 10 10 14 14 14 14 8 8 8 8 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 19 19 12 12 12 12 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 22 22 22 22 25 25 25 25 3 6 3 6 8 11 8 11 9 16 9 16 7 13 7 13 10 14 10 14 8 17 8 17 20 30 20 30 7 27 7 27 12 28 12 28 12 18 12 18 24 32 24 32 15 19 15 19 21 31 21 31 4 27 4 27 23 33 23 33 11 29 11 29 25 34 25 34 22 26 22 26 35 36 37 35 36 37 9 29 9 29 23 38 23 38 22 39 22 39 21 40 21 40 44 45 46 44 45 46 25 42 25 42 20 41 20 41 24 43 24 43 17 41 17 41 15 40 15 40 18 43 18 43 -4.979 171.892 176.307 -6.822 6.5158 -170.7902 -174.6603 8.0337 167.5286 -14.1749 -11.1912 167.1053 0.165 179.9429 -176.9472 2.8307 105.2998 -77.4199 -77.6594 99.6209 3.3798 -178.1063 -176.4083 2.1057 178.5355 -1.631 -1.6824 178.1511 -3.1198 178.0811 174.2415 -4.5576 -0.125 178.2571 -177.5122 0.8699 6.7383 -176.0211 -171.6709 5.5698 176.8409 -4.4105 -4.8201 173.9285 176.9485 -3.4692 -0.2609 179.3214 -177.309 2.8741 0.0128 -179.804 -1.9009 176.9132 179.6048 -1.5811 -1.1648 178.9547 177.3146 -2.5659 1.4542 179.663 -175.8445 2.3643 -2.5987 177.9223 174.6886 -4.7904 0.2651 -179.717 -179.3198 0.698 -127.3302 -7.2148 112.6391 52.2476 172.3629 -67.7832 -4.8129 177.0504 176.8732 -1.2635 0.2704 -179.9097 -179.5607 0.2592 0.2334 -179.8473 -179.9511 -0.0317 -0.0228 179.9717 179.9595 -0.0459 -62.5362 57.016 177.27 117.4816 -122.9662 -2.7122 1.0282 -179.1565 -177.7561 2.0592 -0.2904 179.974 179.5865 -0.1491 -1.3829 179.5009 178.0917 -1.0245 0.7441 -179.5134 -179.0801 0.6624 -0.2289 179.7765 179.8517 -0.1428 2.1804 -178.6972 -177.6353 1.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 17138 LenP2D= 54424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.87D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00093 0.00747 0.01262 0.01367 0.01486 0.01554 0.01576 0.01620 0.01640 0.01668 0.01722 0.01738 0.01750 0.01802 0.01872 0.01905 0.01922 0.01962 0.01995 0.02013 0.02027 0.02043 0.02048 0.02073 0.02088 0.02094 0.02098 0.02103 0.02114 0.02125 0.02147 0.02166 0.02175 0.02193 0.02237 0.02278 0.02323 0.03062 0.07056 0.07145 0.07206 0.07470 0.13685 0.14921 0.15075 0.15796 0.15908 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16003 0.16016 0.16039 0.16054 0.16070 0.16158 0.21569 0.22003 0.22044 0.22297 0.22475 0.22571 0.23260 0.23332 0.23745 0.24264 0.24331 0.24445 0.24800 0.24845 0.24920 0.25003 0.25334 0.29764 0.31243 0.32194 0.32968 0.33129 0.33708 0.33750 0.33803 0.33822 0.33989 0.34403 0.34654 0.34768 0.34808 0.34836 0.34855 0.34882 0.34913 0.34934 0.34971 0.34979 0.34981 0.34986 0.35013 0.35089 0.35696 0.36542 0.37408 0.38044 0.38373 0.38614 0.39176 0.39952 0.40179 0.40800 0.41686 0.41856 0.42750 0.43287 0.43694 0.44582 0.44895 0.46032 0.46178 0.46449 0.46963 0.47434 0.49249 0.49419 0.52436 0.53921 0.62442 RFO step: Lambda=-4.98025908D-09. 1 2 0.00102254 0.00000100 0.00000095 0.00000009 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 R48 R49 R50 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 2.70634 2.77236 2.81426 2.73109 2.85078 2.74327 2.72569 2.65986 2.73864 2.73782 2.70478 2.69621 2.68308 2.67071 2.71768 2.07362 2.73543 2.69650 2.70333 2.86863 2.59306 2.07165 2.07156 2.63478 2.06606 2.66303 2.07006 2.67653 2.87039 2.65501 2.05381 2.63016 2.07230 2.64584 2.07263 2.09347 2.08015 2.09152 2.71037 2.07067 2.67017 2.07028 2.07248 2.07028 2.68006 2.07053 2.06998 2.09157 2.09235 2.08476 2.04635 2.19555 2.04127 2.10944 2.17240 2.00127 2.10261 2.13107 2.04950 2.11616 2.11105 2.05596 2.08198 2.17513 2.02607 2.12378 2.06519 2.09210 2.06406 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0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00021 -0.00044 -0.00020 -0.00044 0.00022 0.00029 0.00022 0.00029 -0.00037 -0.00047 -0.00036 -0.00046 0.00005 0.00000 0.00026 0.00021 0.00077 0.00064 0.00054 0.00042 0.00011 0.00002 0.00015 0.00007 -0.00001 -0.00002 -0.00006 -0.00007 -0.00007 -0.00002 -0.00014 -0.00009 -0.00002 -0.00008 0.00005 -0.00001 0.00018 0.00007 0.00028 0.00017 -0.00003 -0.00008 -0.00013 -0.00018 -0.00029 -0.00018 -0.00016 -0.00006 0.00021 0.00016 0.00009 0.00004 -0.00009 -0.00015 -0.00001 -0.00006 -0.00003 -0.00002 -0.00012 -0.00011 0.00009 0.00000 0.00020 0.00011 -0.00008 -0.00004 -0.00019 -0.00015 0.00011 0.00010 0.00000 0.00000 -0.00282 -0.00269 -0.00274 -0.00271 -0.00258 -0.00263 -0.00017 -0.00008 -0.00012 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00008 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00069 -0.00075 -0.00069 -0.00070 -0.00076 -0.00070 0.00001 0.00000 0.00006 0.00005 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00008 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00009 -0.00008 -0.00004 -0.00003 0.00008 0.00002 0.00009 0.00003 2.70634 2.77236 2.81426 2.73110 2.85079 2.74326 2.72569 2.65986 2.73864 2.73782 2.70478 2.69621 2.68308 2.67071 2.71768 2.07362 2.73543 2.69650 2.70332 2.86863 2.59306 2.07165 2.07156 2.63477 2.06606 2.66303 2.07006 2.67652 2.87038 2.65500 2.05381 2.63016 2.07230 2.64583 2.07263 2.09345 2.08014 2.09157 2.71037 2.07067 2.67016 2.07028 2.07248 2.07028 2.68006 2.07053 2.06998 2.09158 2.09234 2.08475 2.04635 2.19555 2.04126 2.10944 2.17244 2.00123 2.10261 2.13107 2.04949 2.11616 2.11105 2.05596 2.08199 2.17511 2.02607 2.12386 2.06512 2.09208 2.06407 2.09501 2.12410 2.12772 2.07378 2.08168 2.10875 2.10720 2.06723 2.08280 2.11328 2.08688 2.11848 2.05533 2.10936 2.10468 2.06606 2.11244 2.11766 2.07836 2.08715 2.10646 2.07551 2.10116 2.08847 2.10229 2.09243 2.13590 2.09585 2.05141 2.10809 2.06910 2.10600 2.11874 2.06478 2.09967 1.93877 1.94851 1.94452 1.88021 1.86298 1.88523 2.10756 2.09081 2.08481 2.08628 2.09715 2.09976 2.10998 2.08088 2.09231 2.08856 2.10376 2.09087 2.10794 2.07956 2.09568 2.07045 2.10740 2.10532 1.94781 1.94811 1.93978 1.85943 1.88356 1.88143 0.00545 3.13256 3.14020 -0.01588 -0.00803 3.12730 3.13979 -0.00806 -3.11704 0.02866 0.01772 -3.11976 0.00014 -3.13602 -3.12831 0.01871 1.58055 -1.63110 -1.57472 1.49681 -0.00348 -3.14096 3.13293 -0.00454 3.13848 -0.00693 0.00215 3.13993 0.00493 -3.14107 -3.13060 0.00659 -0.00607 3.14069 3.12948 -0.00695 -0.01425 3.13265 3.12357 -0.01271 -3.13444 0.01577 0.01114 -3.12183 3.09557 -0.06904 0.02510 -3.13951 -3.09941 0.05364 -0.02656 3.12649 0.00094 -3.13623 3.13834 0.00117 0.00366 -3.13921 -3.13367 0.00665 -0.00002 -3.13737 3.13638 -0.00097 0.00526 -3.13907 -3.13115 0.00771 -0.00826 3.13199 -3.12718 0.01306 -2.02264 0.07645 2.18591 1.09588 -3.08822 -0.97875 0.01033 -3.13562 -3.13659 0.00065 0.00122 3.14098 -3.13654 0.00322 0.01069 -3.13291 3.14066 -0.00294 -0.00759 3.13956 3.13534 -0.00070 -1.01234 1.06622 -3.11590 2.12791 -2.07672 0.02435 -0.00188 -3.13963 3.13130 -0.00645 -0.00022 3.14128 -3.14051 0.00099 0.00449 3.14114 -3.13431 0.00234 -0.00225 3.13944 3.14118 -0.00032 0.00648 -3.14070 -3.13309 0.00290 -0.00624 3.14029 3.13148 -0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.006403 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.824087e-08 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 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 25 26 26 26 2 4 5 3 6 7 13 8 11 9 16 10 14 8 17 27 12 18 15 19 12 28 29 20 30 21 31 22 26 24 32 23 33 25 34 35 36 37 23 38 22 39 40 41 25 42 43 44 45 46 1.4321 1.4671 1.4892 1.4452 1.5086 1.4517 1.4424 1.4075 1.4492 1.4488 1.4313 1.4268 1.4198 1.4133 1.4381 1.0973 1.4475 1.4269 1.4305 1.518 1.3722 1.0963 1.0962 1.3943 1.0933 1.4092 1.0954 1.4164 1.5189 1.405 1.0868 1.3918 1.0966 1.4001 1.0968 1.1078 1.1008 1.1068 1.4343 1.0957 1.413 1.0955 1.0967 1.0955 1.4182 1.0957 1.0954 1.1068 1.1072 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 2 2 4 1 1 3 2 2 7 1 1 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 12 6 6 15 4 4 12 9 9 11 3 3 20 6 6 21 10 10 22 5 5 24 7 7 23 9 9 25 10 10 10 35 35 36 13 13 23 14 14 22 15 15 21 17 17 20 16 16 25 18 18 24 15 15 15 44 44 45 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 5 5 3 6 6 7 13 13 8 11 11 9 16 16 10 14 14 8 17 17 7 27 27 12 18 18 15 19 19 12 28 28 11 29 29 20 30 30 21 31 31 22 26 26 24 32 32 23 33 33 25 34 34 35 36 37 36 37 37 23 38 38 22 39 39 21 40 40 20 41 41 25 42 42 24 43 43 44 45 46 45 46 46 117.247 125.7959 116.956 120.8621 124.4691 114.6643 120.4707 122.1011 117.4276 121.247 120.9542 117.7978 119.2889 124.6255 116.0852 121.6838 118.3265 119.8687 118.2621 120.035 121.7024 121.9095 118.8188 119.2712 120.8226 120.7338 118.4429 119.3347 121.0788 119.5734 121.38 117.7617 120.8577 120.5893 118.3758 121.0344 121.3327 119.0812 119.5857 120.6905 118.9179 120.3883 119.6596 120.4556 119.8847 122.3777 120.0842 117.5364 120.7842 118.5507 120.6651 121.3947 118.3027 120.3025 111.0827 111.6404 111.4149 107.7229 106.7436 108.0178 120.7544 119.7949 119.4506 119.5344 120.1585 120.3071 120.8941 119.2251 119.8801 119.6656 120.5365 119.7979 120.7763 119.149 120.0744 118.6277 120.7454 120.6263 111.6027 111.6189 111.1393 106.5389 107.9201 107.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 2 2 5 5 2 2 4 4 1 1 6 6 1 1 3 3 2 2 13 13 2 2 7 7 1 1 11 11 1 1 8 8 1 1 16 16 1 1 9 9 2 2 14 14 2 2 10 10 3 3 17 17 3 3 8 8 5 5 18 18 5 5 12 12 6 6 19 19 6 6 6 15 15 15 4 4 28 28 3 3 30 30 6 6 31 31 10 10 26 26 10 10 10 22 22 22 5 5 32 32 7 7 33 33 9 9 34 34 13 13 38 38 14 14 39 39 16 16 42 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 11 11 11 11 9 9 9 9 16 16 16 16 10 10 10 10 14 14 14 14 8 8 8 8 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 19 19 12 12 12 12 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 22 22 22 22 25 25 25 3 6 3 6 8 11 8 11 9 16 9 16 7 13 7 13 10 14 10 14 8 17 8 17 20 30 20 30 7 27 7 27 12 28 12 28 12 18 12 18 24 32 24 32 15 19 15 19 21 31 21 31 4 27 4 27 23 33 23 33 11 29 11 29 25 34 25 34 22 26 22 26 35 36 37 35 36 37 9 29 9 29 23 38 23 38 22 39 22 39 21 40 21 40 44 45 46 44 45 46 25 42 25 42 20 41 20 41 24 43 24 43 17 41 17 41 15 40 15 40 18 43 18 0.3241 179.5078 179.9316 -0.8847 -0.4728 179.1645 179.8843 -0.4784 -178.5725 1.669 1.0361 -178.7224 0.0054 -179.6808 -179.254 1.0597 90.515 -93.492 -90.256 85.7369 -0.2057 -179.9646 179.4949 -0.264 179.8221 -0.3957 0.1267 179.9089 0.2863 -179.9689 -179.3621 0.3827 -0.3462 179.9529 179.3033 -0.3976 -0.8271 179.4836 178.9517 -0.7377 -179.5884 0.9082 0.6461 -178.8573 177.3799 -3.9452 1.4476 -179.8775 -177.5949 3.0641 -1.5269 179.1321 0.0594 -179.6842 179.8141 0.0705 0.2112 -179.8626 -179.5392 0.387 -0.0067 -179.7582 179.6897 -0.0619 0.306 -179.8532 -179.3907 0.4502 -0.4795 179.4439 -179.1746 0.7487 -115.7273 4.5339 125.4008 62.9444 -176.7943 -55.9274 0.6018 -179.6533 -179.7065 0.0384 0.0693 179.9643 -179.7118 0.1832 0.6106 -179.5019 179.9419 -0.1707 -0.4358 179.8832 179.6404 -0.0406 -57.9629 61.1329 -178.4884 121.9603 -118.9439 1.4348 -0.1085 -179.8878 179.407 -0.3723 -0.0114 179.9818 -179.9361 0.0572 0.2598 179.9729 -179.5779 0.1352 -0.1303 179.8764 179.9743 -0.019 0.3765 -179.9446 -179.5108 0.1681 -0.3619 179.9246 179.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 312.2781999999998 AuxInfo=1/0/N:26,19,25,23,24,20,21,22,18,17,16,13,14,12,11,8,15,10,9,7,4,6,5,3,1,2/CRV: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:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s4s7;s5;s6;s4;s9s11;s3;s6;s10;s5;s7;s9;s10;s13;s14;s15s21;s17s20;s16;s18s24;s15;s8;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400109 0.000000 2.468496 1.432956 0.000000 1.444411 2.432224 2.812971 0.000000 1.474857 2.555503 3.856548 2.489388 0.000000 2.542291 1.486516 2.466294 3.828624 3.078050 0.000000 2.864642 2.468872 1.421035 2.435774 4.334513 3.785717 0.000000 2.468444 2.816367 2.440247 1.387100 3.777627 4.297009 1.412511 0.000000 2.501326 3.807920 4.963080 2.842435 1.419789 4.467348 5.133709 4.228346 0.000000 3.543085 2.532338 3.245430 4.816578 3.914229 1.410784 4.580895 5.214346 5.330042 0.000000 2.517439 3.768515 4.264618 1.457063 2.857342 5.042832 3.750446 2.441478 2.432618 6.036992 0.000000 2.887191 4.275104 5.110036 2.444232 2.493663 5.284720 4.874130 3.680103 1.453527 6.245325 1.347676 0.000000 3.796515 2.518149 1.440326 4.251796 5.072381 2.843678 2.450093 3.741715 6.283301 3.260256 5.700655 6.528874 0.000000 3.279147 2.474690 3.366751 4.522126 3.561262 1.404267 4.617218 5.063256 4.794943 2.442527 5.582768 5.677304 3.603876 0.000000 4.791715 3.812895 4.500563 6.130673 4.939431 2.433900 5.888599 6.569111 6.318576 1.413119 7.298021 7.377842 4.251325 2.807390 0.000000 2.545988 3.082440 4.502020 3.806059 1.414197 2.923527 5.293475 4.990201 2.414460 3.407145 4.259260 3.755261 5.461537 3.309456 4.133707 0.000000 4.302458 3.784465 2.475050 3.754353 5.771390 4.939556 1.438292 2.483417 6.533381 5.586869 4.922480 6.147568 2.810299 5.730165 6.821100 6.704570 0.000000 3.804541 5.004111 6.261863 4.255349 2.464128 5.386895 6.529621 5.640383 1.413802 6.120314 3.700167 2.466804 7.517779 5.549799 6.906400 2.786077 7.938374 0.000000 3.807016 2.960976 3.392777 4.855552 4.285197 2.526356 4.488756 5.112940 5.623926 1.494636 6.071988 6.396155 3.463781 3.815170 2.520516 3.932346 5.374280 6.478037 0.000000 4.914828 3.764238 2.446416 5.071078 6.282969 4.211182 2.812677 4.224276 7.407888 4.527094 6.478439 7.468261 1.367749 4.900282 5.435746 6.777087 2.423291 8.704042 4.521324 0.000000 4.587539 3.764271 4.578739 5.888588 4.653165 2.424703 5.904997 6.436387 5.862584 2.816655 6.913180 6.890704 4.513850 1.394345 2.430732 4.044424 6.927800 6.396297 4.311236 5.744043 0.000000 5.205841 4.281647 5.037143 6.571207 5.241104 2.796926 6.440728 7.079244 6.541214 2.436419 7.666102 7.649721 4.782246 2.417350 1.401818 4.404627 7.400601 7.022781 3.805572 5.975462 1.396806 0.000000 5.126057 4.273254 2.840704 4.870904 6.585944 5.105518 2.435443 3.726650 7.520602 5.566077 6.148916 7.305397 2.430345 5.845033 6.636336 7.325453 1.366810 8.895348 5.387436 1.430478 6.863167 7.209304 0.000000 3.817016 4.460534 5.884407 4.932108 2.449102 4.185993 6.634870 6.210856 2.790662 4.534233 5.073914 4.239786 6.828408 4.329414 4.982015 1.388525 8.057750 2.407186 5.062545 8.154836 4.789459 5.095069 8.709673 0.000000 4.320424 5.271277 6.652073 5.122948 2.846860 5.278725 7.175900 6.493945 2.431427 5.800513 4.857783 3.743130 7.755314 5.357666 6.346023 2.425236 8.611590 1.385638 6.254298 9.034528 5.936195 6.402762 9.423900 1.405105 0.000000 6.007335 5.060083 5.622989 7.307775 6.102719 3.812873 6.962115 7.694314 7.455443 2.528326 8.470974 8.541635 5.230089 4.302943 1.495754 5.187388 7.780138 7.957199 2.927690 6.252578 3.792482 2.502372 7.481442 5.881348 7.279945 0.000000 3.456424 3.906040 3.424087 2.152034 4.638903 5.385591 2.161195 1.089851 4.840078 6.287387 2.648161 3.993057 4.607140 6.113782 7.649797 5.927046 2.698117 6.218534 6.101714 4.851105 7.493843 8.163848 4.057856 7.075804 7.210037 8.749306 0.000000 3.482144 4.608961 4.844597 2.183459 3.946300 5.969769 4.034222 2.625738 3.435910 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8.339072 3.444226 6.692998 7.789151 8.551039 2.164914 10.050025 6.820816 2.195228 7.680100 8.175905 1.095544 9.949938 10.645288 8.713581 4.815323 7.117449 9.249844 4.341263 6.545558 8.209549 2.507749 10.761428 7.868835 6.207787 6.716034 2.517441 8.253657 9.065141 0.000000 4.746546 5.192964 6.633844 5.979321 3.465250 4.635449 7.549259 7.232969 3.918637 4.688860 6.205429 5.365324 7.424892 4.775511 4.848767 2.161962 8.954042 3.420442 5.219985 8.811082 4.933359 4.959949 9.508552 1.095679 2.183871 5.528068 8.138222 7.280918 5.940706 7.072125 5.181125 2.441128 9.693793 4.338917 4.729118 5.505011 6.220231 9.488710 5.441046 5.482603 10.602599 0.000000 5.480822 6.453384 7.848187 6.249192 3.992508 6.422644 8.382427 7.649862 3.460025 6.642935 5.874038 4.643403 8.939401 6.731727 7.119547 3.447477 9.817924 2.174463 6.823601 10.253579 7.197434 7.372995 10.658518 2.189534 1.095385 7.766370 8.312422 6.791301 4.747599 8.841623 6.893571 4.318693 10.335100 2.513512 6.245614 6.783505 7.878187 11.091652 7.689624 7.979372 11.739955 2.525337 0.000000 5.966086 5.340445 6.171499 7.251042 5.791388 4.219582 7.423837 7.860199 6.932881 2.874716 8.168721 8.037703 6.126876 4.876872 2.184067 4.919334 8.413475 7.256308 2.885257 7.275340 4.513131 3.291365 8.355896 5.381957 6.584669 1.106810 8.880755 9.142067 8.926531 5.398925 5.952030 4.172143 9.373643 8.253464 2.474982 3.958747 2.927513 7.516858 5.417955 3.522421 9.280634 5.075422 7.167028 0.000000 6.310594 5.348270 5.786128 7.488300 6.539853 4.239086 7.064530 7.790267 7.818049 2.896136 8.614974 8.756710 5.356458 4.874351 2.184585 5.900071 7.803621 8.398836 2.938974 6.291605 4.497644 3.274386 7.478454 6.659739 7.902225 1.107224 8.797122 9.502967 9.734626 4.543150 5.948566 5.033410 8.810451 9.422881 3.120945 3.982410 2.427161 6.324267 5.394236 3.494313 8.287022 6.480128 8.612425 1.774453 0.000000 6.888421 6.010932 6.694066 8.234942 6.834144 4.641336 8.077459 8.723575 8.106932 3.477930 9.294175 9.243467 6.327060 4.853471 2.175527 5.870755 8.944421 8.467210 4.042438 7.391282 4.041631 2.630209 8.654903 6.375600 7.711728 1.103208 9.788342 10.277126 10.191960 5.385797 5.929602 4.921918 9.985542 9.518105 4.006310 5.127450 3.922253 7.413322 4.721268 2.354323 9.514930 5.922057 8.281131 1.787036 1.785965 0.000000 0.2476242 0.2169157 0.1301190 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= 292 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 17094 LenP2D= 54001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.86D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1001.05301578639 -1001.18943043168 -0.136414645296 -1001.40526336507 -0.215832933385 -1001.40017301054 0.005090354526 -1001.42041050313 -0.020237492589 -1001.42174873740 -0.001338234267 -1001.42188114216 -0.000132404766 -1001.42190056916 -0.000019426997 -1001.42201046140 -0.000109892244 -1001.42203996081 -0.000029499412 -1001.42203304729 0.000006913528 -1001.42204093425 -0.000007886968 -1001.42204120879 -0.000000274532 -1001.42204121192 -0.000000003135 -1001.42204121224 -0.000000000314 -1001.42204121226 -0.000000000028 -1001.42204121228 -0.000000000015 -1001.42204121 17 9.972559200605e+02 -6.635207653775e+03 2.481210013071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79570219e-02 2.69118518e-01 -2.25148307e-01 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 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 1 1 1 1 0.009866320 -0.006012143 0.000004898 -0.009262662 0.009947305 -0.002165546 -0.000667274 0.011440563 0.001676368 0.014147107 -0.012828110 0.001628782 -0.009865878 0.004686486 -0.000840480 0.001748205 -0.003288282 0.001063640 -0.007427573 -0.017660591 -0.003014736 -0.012095151 -0.000471862 -0.000773218 0.002867818 -0.017509623 0.002225237 -0.000900999 -0.001286620 0.001915927 -0.023269650 -0.002017796 -0.003976236 0.020675271 0.009354139 0.003457138 0.018736034 0.009395848 0.001866449 -0.000200031 -0.004052147 0.005567649 0.000077955 0.005253657 0.000026730 -0.007686630 0.010505921 -0.003021753 0.015212405 -0.010135073 -0.000167544 0.002241149 -0.005446370 0.001058502 -0.000714182 -0.006230253 -0.009366000 -0.017214465 -0.005532536 -0.001126753 0.002613221 0.003065777 0.011170047 0.000962469 0.005291483 0.002348176 -0.015578171 0.010209050 0.000042348 0.005815752 0.007328917 -0.001850889 0.010094265 0.004707899 0.001600400 -0.001279941 0.006112103 -0.007040386 0.000098631 -0.004769153 0.000321553 -0.000959712 -0.004159303 0.000155521 0.002898206 -0.003373870 0.000215191 -0.000049731 0.001218237 0.000344687 0.000188506 -0.002970886 0.002235715 0.000332156 -0.001126138 0.001688194 -0.001291961 -0.005237598 -0.000296890 0.002535463 -0.004439110 0.000186534 0.002071258 0.003715398 -0.003814229 0.000075319 -0.001105393 0.001897547 -0.004355991 0.002174181 -0.003233455 -0.002812506 0.004119725 0.000402336 0.000933821 0.001429279 0.004717522 0.000256486 0.005401118 0.000068183 -0.004316399 -0.002662769 -0.000452830 0.000702795 0.004288319 -0.001186049 0.005319950 0.000801090 0.000247286 0.002266765 -0.000335357 -0.005190031 -0.003531622 -0.000536906 -0.003953720 0.000743201 0.002741393 0.003338185 0.023269650 0.006420720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.43168657883 -1001.43171172316 -0.000025144328 -1001.43171152674 0.000000196419 -1001.43171180981 -0.000000283073 -1001.43171181978 -0.000000009965 -1001.43171182300 -0.000000003228 -1001.43171182325 -0.000000000250 -1001.43171182318 0.000000000071 -1001.43171182321 -0.000000000025 -1001.43171182 9 9.960707762031e+02 -6.581437335600e+03 2.455010996725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V -9.924428 -9.919629 -9.918996 -9.916413 -9.916293 -9.914489 -9.913902 -9.913141 -9.912579 -9.912262 -9.906038 -9.905044 -9.904373 -9.903629 -9.903372 -9.903150 -9.902957 -9.902601 -9.902264 -9.901326 -9.901005 -9.900330 -9.899392 -9.895181 -9.892406 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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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.17436 0.81367 0.74251 0.55102 0.90517 0.90230 0.78061 -0.09806 -0.11211 0.22284 1.17433 0.81363 0.74139 0.50796 0.91070 0.89973 0.77875 -0.03835 -0.12472 0.25782 1.17435 0.81367 0.74890 0.49460 0.91577 0.90966 0.77622 -0.06458 -0.16190 0.22391 1.17434 0.81376 0.75037 0.45521 0.93172 0.90779 0.76953 -0.08770 -0.40645 0.20366 1.17435 0.81370 0.74629 0.52310 0.89732 0.91818 0.77828 -0.10656 -0.11248 0.21323 1.17434 0.81366 0.74362 0.52886 0.78328 0.89639 0.91941 0.31776 -0.14782 -0.08750 1.17433 0.81372 0.75196 0.45460 0.92976 0.91623 0.76994 -0.08987 -0.38274 0.19888 1.17433 0.81380 0.74468 0.64687 0.92632 0.93412 0.76675 0.35121 0.21012 0.25776 1.17435 0.81379 0.75285 0.45493 0.92322 0.91397 0.76931 -0.21847 -0.21305 0.20518 1.17440 0.81373 0.74800 0.46440 0.76798 0.90742 0.89905 0.21247 -0.11691 -0.03300 1.17436 0.81393 0.74882 0.58428 0.93236 0.92631 0.76280 0.15219 0.16113 0.25185 1.17436 0.81393 0.74880 0.58879 0.94661 0.91335 0.76021 0.20754 0.10976 0.24994 1.17437 0.81391 0.75405 0.55973 0.91750 0.94657 0.75082 -0.00639 0.19977 0.23350 1.17438 0.81396 0.75004 0.54006 0.76679 0.92466 0.92354 0.23534 0.08990 0.14882 1.17441 0.81390 0.75307 0.41564 0.76066 0.90605 0.90795 0.20673 -0.17874 -0.10762 1.17436 0.81382 0.75429 0.56442 0.94093 0.93173 0.74744 0.05771 0.11566 0.23348 1.17437 0.81397 0.75177 0.56071 0.91389 0.93935 0.76146 0.09268 0.20242 0.25227 1.17437 0.81396 0.75025 0.57710 0.91766 0.93492 0.76317 0.10534 0.17206 0.25444 1.17417 0.81426 0.72021 0.74705 0.91904 0.93809 0.87981 0.20604 0.24018 0.18006 1.17440 0.81410 0.75299 0.54207 0.93693 0.91494 0.75479 0.09337 0.03384 0.25379 1.17440 0.81413 0.75316 0.53147 0.75722 0.91719 0.93412 0.24865 -0.01053 0.12363 1.17440 0.81403 0.75073 0.57018 0.76477 0.93346 0.91295 0.26065 0.18798 0.08100 1.17441 0.81412 0.75330 0.54243 0.94115 0.91124 0.75330 0.13213 -0.01655 0.24486 1.17440 0.81407 0.75204 0.54303 0.92027 0.93191 0.75662 0.01501 0.13466 0.25086 1.17440 0.81411 0.75280 0.54845 0.93814 0.91721 0.75362 0.13607 -0.01593 0.24063 1.17419 0.81428 0.72213 0.73802 0.92092 0.90559 0.90439 0.23000 0.20862 0.19910 0.51629 0.23773 0.51703 0.24053 0.51618 0.24692 0.51494 0.22032 0.51550 0.22634 0.51680 0.21703 0.51646 0.23906 0.51687 0.24424 0.50716 0.26520 0.51072 0.23218 0.50852 0.26956 0.51621 0.25757 0.51596 0.25548 0.51682 0.25339 0.51619 0.25493 0.51646 0.25448 0.51633 0.25464 0.50809 0.26508 0.50793 0.26440 0.51208 0.25985 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 45 46 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 H H H H 0.117712 0.078752 0.169395 0.487780 0.154580 0.058000 0.463193 -0.825954 0.423929 0.162470 -0.508025 -0.513284 -0.343834 -0.367477 0.347960 -0.333847 -0.462900 -0.463267 -0.818904 -0.271217 -0.243453 -0.450149 -0.250382 -0.292866 -0.259507 -0.817241 0.245987 0.242444 0.236904 0.264746 0.258158 0.266174 0.244476 0.238884 0.227637 0.257106 0.221913 0.226214 0.228568 0.229783 0.228876 0.229064 0.229028 0.226833 0.227671 0.228070 0.00000 -5.09307738e-02 2.72262370e-01 -2.90254839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1295 0.6920 -0.7378 1.0198 -138.6830 -130.8445 -153.5855 0.4895 -0.3360 0.3018 2.3547 10.1931 -12.5478 0.4895 -0.3360 0.3018 8.1846 -33.3780 17.4580 2.4329 -32.9375 -0.6556 -3.8708 20.1930 -5.5707 2.8612 -5111.9272 -4614.4546 -850.4278 69.0668 16.4633 68.2010 86.2981 34.9136 58.7487 -1703.5644 -1238.2543 -998.8723 28.1925 12.8019 6.4502 0 -1001.4317118 4.766E-9 3.887E-6 1.7506434,7.5783542,-9.3289976,0.3638996,-0.2498239,0.2243825 C01 [X(C26H20)] -0.0509308 0.2722624 -0.2902548 @ -0.000002280 -0.000000205 0.000005000 0.000003008 -0.000000754 0.000005933 -0.000000244 0.000001150 0.000002214 -0.000001388 0.000001803 0.000005860 0.000001535 -0.000001904 0.000001203 -0.000003582 -0.000002439 -0.000006904 0.000002826 0.000001774 0.000005365 0.000001327 -0.000001013 0.000004771 -0.000000314 0.000002109 0.000005056 -0.000001432 0.000001120 -0.000001137 0.000002873 0.000000217 0.000007461 -0.000001199 0.000000136 0.000006748 -0.000002140 -0.000001583 -0.000001038 -0.000000351 0.000003879 0.000000327 -0.000000610 -0.000001489 -0.000007254 0.000003829 0.000000935 0.000000147 -0.000002108 0.000000313 0.000005060 0.000001287 0.000002351 0.000003556 -0.000000072 -0.000003804 0.000001777 0.000001270 0.000000919 0.000000730 -0.000001952 0.000002172 -0.000006960 -0.000001463 0.000001344 -0.000008440 0.000001553 -0.000001655 0.000002401 -0.000003597 0.000003000 -0.000000263 -0.000001081 -0.000000863 0.000001640 -0.000001504 -0.000006753 -0.000005622 0.000000745 0.000000421 0.000008793 0.000001622 0.000000131 0.000009822 -0.000000001 0.000000241 0.000008904 -0.000000891 0.000000257 -0.000001878 -0.000000208 0.000005983 -0.000001599 -0.000000315 0.000000409 -0.000001401 0.000000662 0.000000088 0.000006626 0.000000377 0.000001683 0.000006607 -0.000001351 -0.000001123 -0.000011758 0.000007566 0.000002013 0.000001874 0.000000322 -0.000001649 -0.000007923 0.000000764 -0.000000200 -0.000001722 -0.000000835 0.000005047 -0.000006628 -0.000001439 0.000000672 -0.000009833 0.000001066 -0.000000953 0.000003683 0.000000531 0.000000759 -0.000002123 -0.000000511 0.000001648 0.000000914 -0.000002074 -0.000007382 -0.000010209 -0.000000513 -0.000004961 -0.000008258 0.000000292 -0.000003844 -0.000011524 312.2781999999998 AuxInfo=1/0/N:26,19,25,23,24,20,21,22,18,17,16,13,14,12,11,8,15,10,9,7,4,6,5,3,1,2/CRV: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:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s4s7;s5;s6;s4;s9s11;s3;s6;s10;s5;s7;s9;s10;s13;s14;s15s21;s17s20;s16;s18s24;s15;s8;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264489 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C26H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:26,19,25,23,24,20,21,22,18,17,16,13,14,12,11,8,15,10,9,7,4,6,5,3,1,2/CRV: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:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s4s7;s5;s6;s4;s9s11;s3;s6;s10;s5;s7;s9;s10;s13;s14;s15s21;s17s20;s16;s18s24;s15;s8;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11170.inp" -scrdir="/scratch/" chk=000264489-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 000264489 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 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 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 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 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 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| 0.000212 0.000053 0.123154 0.025536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.652373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2128.9238782134 300 704 300 88 88 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 46 46 46 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 0 0 312.2781999999998 AuxInfo=1/0/N:26,19,25,23,24,20,21,22,18,17,16,13,14,12,11,8,15,10,9,7,4,6,5,3,1,2/CRV: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:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s4s7;s5;s6;s4;s9s11;s3;s6;s10;s5;s7;s9;s10;s13;s14;s15s21;s17s20;s16;s18s24;s15;s8;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432134 0.000000 2.502630 1.445229 0.000000 1.467071 2.475305 2.845885 0.000000 1.489241 2.600728 3.906990 2.520105 0.000000 2.602361 1.508569 2.486784 3.903784 3.157241 0.000000 2.916096 2.514722 1.451674 2.466063 4.401020 3.844005 0.000000 2.505148 2.853746 2.459192 1.407538 3.828181 4.357171 1.413278 0.000000 2.535330 3.885348 5.032264 2.863477 1.448793 4.600735 5.196719 4.269331 0.000000 3.508497 2.563683 3.376232 4.793879 3.838910 1.426775 4.711347 5.254190 5.226214 0.000000 2.537657 3.815297 4.294201 1.449226 2.888827 5.135347 3.764290 2.446221 2.449447 5.953069 0.000000 2.919626 4.347371 5.170925 2.460516 2.518618 5.410125 4.922422 3.713883 1.447527 6.128872 1.372188 0.000000 3.832681 2.526786 1.442370 4.287303 5.126242 2.845263 2.473209 3.759443 6.362181 3.476215 5.734676 6.597638 0.000000 3.477456 2.514822 3.286520 4.739716 3.856309 1.419824 4.612094 5.170697 5.252475 2.463596 5.917842 6.128182 3.388204 0.000000 4.807670 3.863673 4.618088 6.157966 4.926033 2.466174 6.019218 6.635873 6.299411 1.430542 7.284776 7.346614 4.429306 2.834921 0.000000 2.586278 3.140405 4.582331 3.870820 1.431307 2.982214 5.404106 5.081163 2.443615 3.410354 4.314790 3.787441 5.542022 3.457659 4.153119 0.000000 4.354121 3.826058 2.503098 3.786065 5.839007 4.987179 1.438135 2.490333 6.593797 5.760985 4.934895 6.192846 2.836122 5.649850 6.982757 6.821079 0.000000 3.850406 5.095719 6.347673 4.289621 2.499627 5.539510 6.608092 5.694322 1.426927 6.009956 3.730507 2.469614 7.616238 6.065012 6.882314 2.808048 8.013812 0.000000 3.668397 3.004108 3.642398 4.708815 4.039020 2.564404 4.705081 5.124299 5.227565 1.518016 5.759141 5.971871 3.900727 3.862570 2.548400 3.885995 5.706217 6.038585 0.000000 4.975640 3.801293 2.473039 5.122580 6.362243 4.238800 2.837758 4.250829 7.502893 4.781108 6.522433 7.549561 1.394264 4.683277 5.653350 6.891804 2.443421 8.818790 5.039151 0.000000 4.772382 3.820733 4.541742 6.101003 4.928854 2.458502 5.928208 6.554685 6.309246 2.849940 7.240507 7.331709 4.353347 1.409213 2.461251 4.186194 6.878196 6.920463 4.367839 5.563420 0.000000 5.308396 4.337473 5.080052 6.695139 5.373909 2.830462 6.520881 7.175733 6.761627 2.461258 7.829538 7.862053 4.791520 2.438346 1.416357 4.480426 7.458561 7.283159 3.847784 5.992111 1.412991 0.000000 5.195501 4.322871 2.877732 4.926579 6.672578 5.149085 2.460546 3.757829 7.610327 5.796212 6.190104 7.381212 2.458915 5.685667 6.838030 7.455816 1.391822 9.001923 5.851002 1.434264 6.734007 7.244632 0.000000 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8.339072 3.444227 6.692998 7.789151 8.551040 2.164914 10.050025 6.820816 2.195227 7.680100 8.175905 1.095545 9.949939 10.645288 8.713581 4.815323 7.117450 9.249844 4.341263 6.545558 8.209550 2.507749 10.761429 7.868835 6.207787 6.716034 2.517440 8.253657 9.065141 0.000000 4.746547 5.192964 6.633844 5.979321 3.465249 4.635450 7.549259 7.232969 3.918637 4.688859 6.205429 5.365323 7.424892 4.775511 4.848767 2.161961 8.954042 3.420442 5.219985 8.811082 4.933359 4.959949 9.508553 1.095678 2.183870 5.528068 8.138222 7.280918 5.940705 7.072125 5.181125 2.441128 9.693792 4.338916 4.729118 5.505011 6.220231 9.488710 5.441047 5.482603 10.602600 0.000000 5.480822 6.453384 7.848186 6.249192 3.992508 6.422644 8.382426 7.649862 3.460025 6.642934 5.874038 4.643403 8.939400 6.731727 7.119547 3.447477 9.817924 2.174463 6.823601 10.253579 7.197434 7.372995 10.658518 2.189534 1.095385 7.766370 8.312421 6.791301 4.747599 8.841623 6.893570 4.318693 10.335100 2.513512 6.245615 6.783505 7.878187 11.091652 7.689624 7.979372 11.739956 2.525337 0.000000 5.966087 5.340445 6.171499 7.251043 5.791388 4.219583 7.423837 7.860200 6.932881 2.874716 8.168721 8.037703 6.126877 4.876872 2.184067 4.919334 8.413476 7.256308 2.885257 7.275340 4.513131 3.291365 8.355896 5.381957 6.584669 1.106809 8.880755 9.142068 8.926532 5.398925 5.952030 4.172143 9.373643 8.253464 2.474982 3.958748 2.927513 7.516858 5.417955 3.522420 9.280635 5.075422 7.167028 0.000000 6.310595 5.348270 5.786128 7.488300 6.539853 4.239086 7.064530 7.790267 7.818048 2.896136 8.614974 8.756710 5.356458 4.874351 2.184585 5.900071 7.803621 8.398836 2.938974 6.291606 4.497644 3.274386 7.478455 6.659739 7.902225 1.107224 8.797122 9.502967 9.734626 4.543151 5.948565 5.033410 8.810451 9.422881 3.120944 3.982411 2.427161 6.324267 5.394236 3.494313 8.287022 6.480128 8.612425 1.774452 0.000000 6.888421 6.010932 6.694066 8.234942 6.834144 4.641336 8.077459 8.723575 8.106931 3.477930 9.294175 9.243466 6.327061 4.853471 2.175526 5.870754 8.944422 8.467210 4.042438 7.391283 4.041631 2.630208 8.654903 6.375599 7.711727 1.103208 9.788342 10.277126 10.191960 5.385797 5.929601 4.921918 9.985542 9.518104 4.006309 5.127450 3.922253 7.413322 4.721268 2.354323 9.514930 5.922057 8.281130 1.787036 1.785965 0.000000 C26H20 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 0 0 312.2781999999998 AuxInfo=1/0/N:26,19,25,23,24,20,21,22,18,17,16,13,14,12,11,8,15,10,9,7,4,6,5,3,1,2/CRV: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:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s4s7;s5;s6;s4;s9s11;s3;s6;s10;s5;s7;s9;s10;s13;s14;s15s21;s17s20;s16;s18s24;s15;s8;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476242 0.2169157 0.1301190 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= 19306 NPrTT= 99396 LenC2= 17094 LenP2D= 54001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.86D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1001.08883952126 -1001.21550040945 -0.126660888183 -1001.40223839278 -0.186737983329 -1001.39963530924 0.002603083533 -1001.42968465706 -0.030049347817 -1001.43140738671 -0.001722729655 -1001.43163427872 -0.000226892006 -1001.43166402290 -0.000029744182 -1001.43166522888 -0.000001205979 -1001.43170142407 -0.000036195185 -1001.43172418487 -0.000022760804 -1001.43171970305 0.000004481818 -1001.43172475246 -0.000005049412 -1001.43172488675 -0.000000134289 -1001.43172488918 -0.000000002432 -1001.43172488948 -0.000000000292 -1001.43172488948 -0.000000000005 -1001.43172488951 -0.000000000029 -1001.43172489 18 9.960707022477e+02 -6.581437600446e+03 2.455011295095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.44D+03 2.29D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.01D+02 2.26D+00. 138 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.70D+00 1.00D-01. 138 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 6.01D-04 1.47D-03. 95 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.22D-07 2.15D-05. 16 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.17D-11 2.13D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 9.36D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.51D-15 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.267 -23.661 334.551 -3.730 -13.853 168.340 883.700 -65.862 697.801 -12.227 -46.062 316.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9930.600S 2018-02-26T21:39:01.000+01:00 -9.92443 -9.91963 -9.91900 -9.91641 -9.91630 -9.91449 -9.91390 -9.91313 -9.91258 -9.91227 -9.90604 -9.90504 -9.90437 -9.90363 -9.90337 -9.90315 -9.90296 -9.90259 -9.90226 -9.90132 -9.90101 -9.90033 -9.89939 -9.89518 -9.89240 -9.88497 -0.80602 -0.78437 -0.77964 -0.75212 -0.72983 -0.71235 -0.70211 -0.69008 -0.68025 -0.67252 -0.65165 -0.64010 -0.62463 -0.60561 -0.58188 -0.56678 -0.55352 -0.54099 -0.53303 -0.51673 -0.50915 -0.49198 -0.46493 -0.45856 -0.44678 -0.43802 -0.42651 -0.42351 -0.41398 -0.40277 -0.39770 -0.38695 -0.38431 -0.37745 -0.37386 -0.36617 -0.36524 -0.35968 -0.35583 -0.35504 -0.34996 -0.34401 -0.34079 -0.33793 -0.33396 -0.33027 -0.31420 -0.30608 -0.30349 -0.29976 -0.29518 -0.29387 -0.28379 -0.27567 -0.26849 -0.25600 -0.23901 -0.22220 -0.21297 -0.21113 -0.19866 -0.17670 -0.08572 -0.06203 -0.04069 -0.03499 -0.02927 -0.02063 0.00015 0.01928 0.06544 0.08223 0.09258 0.09742 0.10219 0.10720 0.11317 0.11537 0.11702 0.11922 0.12612 0.13193 0.13252 0.13507 0.13668 0.14140 0.14213 0.14572 0.15153 0.15852 0.16294 0.16562 0.17220 0.17683 0.18048 0.19031 0.19180 0.20288 0.21014 0.21211 0.21628 0.22226 0.22445 0.22681 0.23079 0.23502 0.24229 0.24737 0.25143 0.25576 0.25693 0.26715 0.27220 0.27745 0.28081 0.28826 0.29173 0.29670 0.29923 0.30749 0.31486 0.32186 0.32402 0.32883 0.33492 0.33749 0.33945 0.34176 0.34505 0.35340 0.35577 0.35822 0.36033 0.36969 0.37177 0.37400 0.37723 0.37994 0.38066 0.38484 0.38783 0.38930 0.39132 0.39617 0.40294 0.40588 0.40727 0.41783 0.41981 0.42083 0.42330 0.43014 0.43353 0.43769 0.44099 0.45094 0.45602 0.46710 0.47536 0.48270 0.49061 0.49209 0.49745 0.50593 0.51226 0.51360 0.52459 0.53708 0.54462 0.55332 0.55947 0.56514 0.56712 0.57493 0.59700 0.60172 0.60489 0.61423 0.61696 0.62570 0.63210 0.63535 0.63784 0.65199 0.65958 0.67781 0.67953 0.69689 0.70764 0.71295 0.72684 0.74362 0.75717 0.76501 0.79298 0.79794 0.80622 0.83538 0.84595 0.85303 0.87375 0.90039 0.91090 0.92420 0.94095 0.94602 0.95005 0.96089 0.96706 0.96867 0.98820 0.99859 1.00248 1.00544 1.01658 1.02241 1.02742 1.03974 1.06432 1.07630 1.09753 1.11394 1.12404 1.14470 1.15454 1.16946 1.17109 1.17562 1.19328 1.19743 1.21734 1.23945 1.24887 1.26141 1.26324 1.26868 1.27177 1.29984 1.32589 1.34755 1.36535 1.39019 1.40577 1.43762 1.46463 1.48728 1.51156 1.55919 22.27492 22.44327 22.45336 22.48952 22.53669 22.56276 22.57550 22.58963 22.60703 22.61954 22.63109 22.65174 22.66270 22.67633 22.69195 22.70335 22.70734 22.71812 22.73100 22.76627 22.77493 22.78473 22.79527 22.80773 22.82113 22.83917 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 45 46 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 H H H H 0.117735 0.078762 0.169314 0.487774 0.154413 0.057492 0.463206 -0.826115 0.423920 0.162698 -0.508142 -0.513197 -0.343632 -0.367169 0.347964 -0.333567 -0.462994 -0.463193 -0.818844 -0.271235 -0.243449 -0.450135 -0.250360 -0.292930 -0.259496 -0.817268 0.246022 0.242452 0.236872 0.264795 0.258124 0.266095 0.244508 0.238850 0.227608 0.257107 0.221881 0.226218 0.228583 0.229758 0.228862 0.229098 0.229026 0.226838 0.227677 0.228074 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 0.117735 0.078762 0.169314 0.487774 0.154413 0.057492 0.463206 -0.580093 0.423920 0.162698 -0.265690 -0.276325 -0.078837 -0.109045 0.347964 -0.067472 -0.218486 -0.224343 -0.112249 -0.045018 -0.014866 -0.220376 -0.021498 -0.063832 -0.030470 -0.134680 0.00000 8.84574453e-02 2.69190784e-01 2.83775837e-01 4.14266975e+02 -2.36613028e+01 3.34550886e+02 -3.73034268e+00 -1.38534712e+01 1.68340285e+02 -10.1745 -5.8965 -4.6603 -0.0008 -0.0005 0.0001 6.9902 38.5310 52.5567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1111 38.4992 52.5507 62.5559 68.7716 82.5177 133.2782 135.3909 156.8138 158.8784 174.7772 216.5818 230.3709 236.3407 272.2918 307.1972 313.4549 331.0623 347.9577 355.4304 404.6304 425.6738 449.2674 456.5075 490.2376 504.9226 508.7387 516.6297 528.3991 545.9202 555.4704 563.1558 584.3945 614.8806 628.4232 643.6301 659.1651 710.0277 727.2005 733.6386 755.0433 760.1644 765.3287 776.3245 787.2669 804.4168 814.5224 821.4690 840.9871 861.9703 868.8830 889.7360 894.9590 913.2352 926.3574 932.8514 961.2366 969.4542 977.2288 986.6241 987.0888 992.1444 993.8430 994.2469 1025.1393 1030.1371 1052.1278 1055.3651 1057.5516 1083.5216 1103.7324 1133.9435 1159.2753 1173.4456 1175.0293 1178.7298 1191.6718 1203.6322 1216.7416 1231.8486 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