Gaussian 09 GINC-KIMIK2028 CBGUSER 000243629 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:21,22,15,16,23,24,17,19,18,20,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OOOOCCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s5;s6;s1;s2s9;s7;s8;s7;s8;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11411.inp" -scrdir="/scratch/" chk=000243629.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 000243629 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 5 9 6 10 5 15 6 16 6 7 8 11 13 12 14 10 25 26 27 28 17 29 18 30 19 31 20 32 21 33 34 22 35 36 23 37 24 38 23 39 24 40 41 42 43 44 45 46 47 48 1.4362 1.4466 1.4362 1.4466 1.4257 1.4612 1.4257 1.4612 1.5831 1.5138 1.5138 1.4024 1.4007 1.4024 1.4007 1.5256 1.1058 1.1026 1.1058 1.1026 1.3965 1.0925 1.3964 1.0925 1.3984 1.0922 1.3984 1.0922 1.5169 1.104 1.1034 1.5169 1.104 1.1034 1.3996 1.088 1.3996 1.088 1.3981 1.088 1.3981 1.088 1.0949 1.0997 1.0969 1.0949 1.0998 1.0969 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 5 6 5 6 1 1 1 3 3 6 2 2 2 4 4 5 5 5 11 6 6 12 1 1 1 10 10 25 2 2 2 9 9 27 7 7 17 8 8 18 7 7 19 8 8 20 3 3 3 21 21 33 4 4 4 22 22 35 11 11 23 12 12 24 13 13 23 14 14 24 15 15 15 41 41 42 16 16 16 44 44 45 17 17 19 18 18 20 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 9 10 15 16 3 6 7 6 7 7 4 5 8 5 8 8 11 13 13 12 14 14 10 25 26 25 26 26 9 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 34 33 34 34 22 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 20 48 48 114.4719 114.4692 116.056 116.0554 107.7968 112.537 105.5266 103.5629 113.6195 113.8293 107.7932 112.5339 105.527 103.5635 113.6243 113.8301 119.454 120.357 120.1823 119.4548 120.3566 120.1819 108.3491 108.5304 102.5198 112.0766 113.741 111.0389 108.3482 108.5313 102.5208 112.0757 113.7413 111.0387 119.7969 119.5908 120.6121 119.7972 119.5896 120.613 119.7708 119.4154 120.8134 119.7708 119.4167 120.8122 103.8207 109.2698 107.1571 113.2176 112.8861 110.0857 103.8134 109.2623 107.1673 113.2212 112.8871 110.0856 120.0852 119.8915 120.0233 120.0851 119.893 120.0218 120.097 119.8229 120.0798 120.0972 119.8214 120.0812 111.418 110.7488 111.4971 108.1562 108.3779 106.4483 111.4189 110.7446 111.5006 108.1554 108.3785 106.4483 120.0657 119.9354 119.9987 120.0657 119.9338 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 10 10 10 6 6 6 15 15 15 5 5 5 16 16 16 6 6 6 1 1 1 3 3 3 7 7 7 1 1 3 3 6 6 2 2 4 4 5 5 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 1 1 1 25 25 25 26 26 26 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 9 9 9 6 6 6 10 10 10 5 5 5 15 15 15 6 6 6 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 3 6 7 10 25 26 4 5 8 9 27 28 1 6 7 21 33 34 2 5 8 22 35 36 2 4 8 2 4 8 2 4 8 11 13 11 13 11 13 12 14 12 14 12 14 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 2 27 28 2 27 28 2 27 28 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 66.343 -47.2271 -171.9268 59.3975 -62.527 179.9383 66.3325 -47.2345 -171.9335 59.4061 -62.5174 179.9473 55.291 174.7322 -61.2744 -159.68 -38.6104 80.6438 55.3083 174.7445 -61.258 -159.7949 -38.729 80.5267 39.4317 -76.6995 159.4374 -76.705 167.1638 43.3007 159.4387 43.3075 -80.5556 -152.3232 28.618 -34.4372 146.5041 83.7886 -95.2702 -152.335 28.6069 -34.4506 146.4913 83.78 -95.2781 -179.4769 0.368 -0.4165 179.4284 179.5911 -0.1977 0.5392 -179.2495 -179.4799 0.3633 -0.4201 179.423 179.593 -0.1949 0.5418 -179.2461 -63.169 56.5563 -176.4595 56.5564 176.2816 -56.7341 -176.4586 -56.7333 70.2509 0.0586 179.987 -179.7847 0.1437 0.0604 179.9891 -179.781 0.1476 -0.3046 179.8695 179.4811 -0.3448 -0.3045 179.871 179.4804 -0.3442 -172.9213 -52.4875 65.8481 68.6976 -170.8686 -52.533 -57.2255 63.2084 -178.4561 -172.8105 -52.3799 65.9551 68.8203 -170.7492 -52.4142 -57.1064 63.3241 -178.3408 0.1752 -179.9522 -179.7531 0.1195 0.1761 -179.9518 -179.7525 0.1197 -0.0517 -179.9243 179.7738 -0.0988 -0.0536 -179.9257 179.7706 -0.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16918 LenP2D= 53337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.42D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00273 0.00544 0.00649 0.00683 0.00842 0.00968 0.01246 0.01465 0.01723 0.01758 0.02031 0.02083 0.02091 0.02095 0.02096 0.02102 0.02103 0.02105 0.02107 0.02111 0.02112 0.02112 0.02113 0.02118 0.02119 0.02172 0.02723 0.02860 0.04459 0.04676 0.05473 0.05504 0.05561 0.05607 0.05690 0.05705 0.05731 0.05747 0.05770 0.05808 0.06328 0.06571 0.07559 0.09226 0.10310 0.10731 0.11028 0.11144 0.11366 0.11653 0.12335 0.13001 0.13382 0.13531 0.15604 0.15798 0.15992 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16010 0.16011 0.16026 0.16056 0.16512 0.16673 0.19062 0.20108 0.21525 0.21924 0.21998 0.22001 0.22004 0.22029 0.22498 0.23533 0.23742 0.24223 0.25052 0.26403 0.27053 0.28960 0.29567 0.30674 0.30787 0.31293 0.31493 0.33047 0.33084 0.33244 0.33256 0.33372 0.33396 0.33410 0.33425 0.33712 0.33774 0.34022 0.34100 0.34252 0.34315 0.34528 0.34564 0.34573 0.34656 0.35003 0.35019 0.35040 0.35042 0.35043 0.35178 0.35671 0.36883 0.37123 0.37590 0.39559 0.39764 0.41689 0.41718 0.41724 0.41746 0.41840 0.42821 0.45483 0.45528 0.45601 0.45869 0.45903 0.46002 0.46096 0.49227 RFO step: Lambda=-3.47803745D-08. 1 2 0.00107017 0.00000092 0.00000067 0.00000002 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 A85 A86 A87 A88 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 2.78298 2.79285 2.78217 2.79224 2.75700 2.80605 2.75703 2.80597 3.02337 2.88560 2.88591 2.67736 2.67439 2.67736 2.67450 2.88135 2.09209 2.08424 2.09206 2.08431 2.66867 2.06966 2.66894 2.06956 2.66822 2.06451 2.66811 2.06444 2.88722 2.09210 2.09194 2.88727 2.09200 2.09207 2.67195 2.07097 2.67216 2.07095 2.67374 2.07126 2.67372 2.07128 2.08928 2.08589 2.08644 2.08924 2.08588 2.08642 2.07150 2.07152 1.96973 1.97017 2.01137 2.01222 1.92669 1.92530 1.85062 1.81176 1.97105 1.97998 1.92821 1.92445 1.85032 1.81207 1.97042 1.98000 2.08795 2.11079 2.08442 2.08836 2.10970 2.08510 1.91131 1.91860 1.83120 1.92278 1.95517 1.92276 1.91101 1.91961 1.83111 1.92355 1.95449 1.92202 2.10029 2.08129 2.10160 2.09980 2.08012 2.10326 2.09764 2.07478 2.11076 2.09741 2.07475 2.11102 1.85749 1.90870 1.91387 1.95245 1.94634 1.88476 1.85647 1.90900 1.91454 1.95217 1.94642 1.88505 2.09712 2.08851 2.09755 2.09690 2.08890 2.09739 2.10023 2.08939 2.09357 2.09993 2.08969 2.09356 1.92233 1.93189 1.93416 1.89377 1.89390 1.88665 1.92309 1.93120 1.93370 1.89393 1.89427 1.88653 2.08666 2.09829 2.09823 2.08722 2.09804 2.09793 1.04970 -0.94253 -3.09304 1.03720 -1.07753 3.13866 1.04932 -0.94365 -3.09349 1.03863 -1.07750 3.13909 0.97666 3.03981 -1.09161 -3.08763 -0.97562 1.08799 0.97397 3.03702 -1.09454 -3.10923 -0.99801 1.06653 0.87690 -1.18874 2.94911 -1.18721 3.03033 0.88500 2.95008 0.88444 -1.26089 -2.66391 0.48419 -0.55184 2.59625 1.50363 -1.63146 -2.66314 0.48638 -0.54977 2.59975 1.50565 -1.62801 -3.13585 0.00398 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0.00000 0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 0.00004 -0.00002 -0.00008 0.00008 0.00007 -0.00010 0.00003 0.00000 -0.00008 0.00008 0.00011 -0.00012 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00005 -0.00007 0.00006 0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00009 -0.00003 0.00004 0.00006 -0.00001 0.00003 -0.00007 -0.00001 0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00016 0.00008 -0.00002 -0.00007 -0.00011 0.00012 0.00026 0.00012 -0.00011 -0.00014 -0.00017 0.00014 0.00014 0.00010 0.00052 0.00052 0.00056 -0.00021 -0.00022 -0.00029 -0.00185 -0.00191 -0.00188 -0.00026 -0.00015 -0.00005 -0.00015 -0.00004 0.00006 -0.00012 -0.00001 0.00009 0.00001 0.00004 -0.00003 0.00000 -0.00013 -0.00010 0.00026 0.00029 0.00022 0.00026 0.00007 0.00010 -0.00003 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00003 0.00003 -0.00006 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00004 0.00005 0.00006 0.00010 0.00005 0.00004 -0.00003 -0.00004 0.00004 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00018 0.00015 0.00014 0.00023 0.00021 0.00020 0.00017 0.00014 0.00013 0.00026 0.00024 0.00024 0.00032 0.00030 0.00030 0.00032 0.00030 0.00030 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00012 0.00003 0.00014 0.00016 0.00005 0.00013 0.00003 -0.00004 -0.00010 -0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00009 -0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00009 0.00002 0.00009 -0.00011 0.00006 0.00003 -0.00006 0.00001 0.00013 -0.00011 -0.00003 0.00005 0.00008 -0.00006 -0.00002 0.00008 -0.00007 -0.00001 0.00004 -0.00008 -0.00008 0.00011 -0.00010 0.00010 0.00006 -0.00006 -0.00008 0.00006 -0.00008 0.00010 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00005 0.00000 0.00010 -0.00008 0.00005 -0.00001 -0.00004 0.00005 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00014 -0.00007 -0.00002 0.00002 -0.00006 -0.00007 0.00017 -0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00018 -0.00001 -0.00011 -0.00006 -0.00018 -0.00021 -0.00012 0.00004 -0.00011 -0.00011 -0.00018 -0.00022 0.00028 0.00020 0.00019 0.00178 0.00186 0.00188 0.00005 -0.00003 -0.00006 -0.00117 -0.00117 -0.00114 0.00007 0.00019 0.00028 0.00023 0.00035 0.00043 0.00021 0.00033 0.00042 -0.00018 -0.00008 -0.00020 -0.00011 -0.00028 -0.00018 0.00032 0.00036 0.00032 0.00036 0.00019 0.00023 0.00001 0.00003 -0.00008 -0.00006 -0.00004 -0.00002 0.00006 0.00007 -0.00003 0.00001 -0.00008 -0.00003 0.00001 0.00005 0.00005 0.00009 0.00011 0.00012 0.00023 0.00011 0.00011 0.00022 0.00025 0.00025 0.00036 0.00006 0.00004 0.00003 0.00001 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00064 0.00051 0.00060 0.00066 0.00052 0.00062 0.00058 0.00045 0.00054 0.00078 0.00063 0.00072 0.00082 0.00067 0.00076 0.00081 0.00066 0.00075 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 2.78301 2.79297 2.78220 2.79238 2.75715 2.80610 2.75717 2.80600 3.02333 2.88550 2.88583 2.67735 2.67441 2.67735 2.67453 2.88127 2.09205 2.08425 2.09201 2.08432 2.66864 2.06965 2.66892 2.06956 2.66821 2.06450 2.66810 2.06443 2.88717 2.09208 2.09194 2.88724 2.09200 2.09205 2.67192 2.07096 2.67213 2.07094 2.67371 2.07125 2.67371 2.07126 2.08930 2.08588 2.08641 2.08926 2.08588 2.08638 2.07149 2.07151 1.96971 1.97016 2.01137 2.01217 1.92660 1.92532 1.85070 1.81166 1.97110 1.98001 1.92815 1.92446 1.85045 1.81195 1.97038 1.98005 2.08804 2.11073 2.08440 2.08844 2.10963 2.08509 1.91134 1.91852 1.83112 1.92289 1.95506 1.92286 1.91107 1.91955 1.83103 1.92361 1.95441 1.92212 2.10031 2.08127 2.10160 2.09981 2.08008 2.10329 2.09765 2.07477 2.11077 2.09741 2.07471 2.11106 1.85748 1.90865 1.91386 1.95255 1.94626 1.88480 1.85646 1.90896 1.91459 1.95219 1.94638 1.88506 2.09713 2.08851 2.09755 2.09690 2.08890 2.09739 2.10023 2.08939 2.09356 2.09993 2.08971 2.09355 1.92229 1.93185 1.93431 1.89370 1.89388 1.88667 1.92303 1.93114 1.93387 1.89388 1.89425 1.88655 2.08667 2.09828 2.09824 2.08723 2.09803 2.09792 1.04952 -0.94255 -3.09315 1.03714 -1.07771 3.13845 1.04920 -0.94361 -3.09359 1.03853 -1.07768 3.13887 0.97694 3.04001 -1.09142 -3.08586 -0.97376 1.08987 0.97402 3.03699 -1.09460 -3.11040 -0.99917 1.06539 0.87697 -1.18855 2.94939 -1.18698 3.03068 0.88544 2.95029 0.88477 -1.26047 -2.66408 0.48411 -0.55204 2.59615 1.50335 -1.63165 -2.66282 0.48675 -0.54946 2.60011 1.50583 -1.62778 -3.13584 0.00401 -0.00074 3.13911 3.13585 -0.00400 0.00084 -3.13901 -3.13387 0.00578 -0.00013 3.13951 3.13420 -0.00482 0.00056 -3.13846 -1.04631 1.06744 -3.06965 1.06588 -3.10355 -0.95745 -3.07031 -0.95655 1.18954 0.00062 -3.14085 -3.13921 0.00250 0.00036 -3.14149 -3.13926 0.00208 -0.00081 -3.14153 3.13900 -0.00171 -0.00122 -3.14146 3.13775 -0.00249 -3.13949 -1.04538 1.04777 1.05997 -3.12910 -1.03595 -1.05299 1.04113 3.13427 -3.13862 -1.04426 1.04798 1.06132 -3.12751 -1.03527 -1.05180 1.04255 3.13479 -0.00058 -3.14024 3.14089 0.00123 -0.00100 -3.14074 3.14085 0.00110 0.00068 3.14034 3.14139 -0.00213 0.00143 3.14118 -3.14152 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.007165 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.662004e-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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 5 9 6 10 5 15 6 16 6 7 8 11 13 12 14 10 25 26 27 28 17 29 18 30 19 31 20 32 21 33 34 22 35 36 23 37 24 38 23 39 24 40 41 42 43 44 45 46 47 48 1.4727 1.4779 1.4723 1.4776 1.4589 1.4849 1.459 1.4849 1.5999 1.527 1.5272 1.4168 1.4152 1.4168 1.4153 1.5247 1.1071 1.1029 1.1071 1.103 1.4122 1.0952 1.4123 1.0952 1.412 1.0925 1.4119 1.0925 1.5279 1.1071 1.107 1.5279 1.107 1.1071 1.4139 1.0959 1.414 1.0959 1.4149 1.0961 1.4149 1.0961 1.1056 1.1038 1.1041 1.1056 1.1038 1.1041 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 5 6 5 6 1 1 1 3 3 6 2 2 2 4 4 5 5 5 11 6 6 12 1 1 1 10 10 25 2 2 2 9 9 27 7 7 17 8 8 18 7 7 19 8 8 20 3 3 3 21 21 33 4 4 4 22 22 35 11 11 23 12 12 24 13 13 23 14 14 24 15 15 15 41 41 42 16 16 16 44 44 45 17 17 19 18 18 20 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 9 10 15 16 3 6 7 6 7 7 4 5 8 5 8 8 11 13 13 12 14 14 10 25 26 25 26 26 9 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 34 33 34 34 22 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 20 48 48 112.8575 112.8826 115.2429 115.2918 110.3914 110.3118 106.0325 103.8065 112.9326 113.4448 110.4784 110.2628 106.0154 103.8237 112.8965 113.4457 119.6309 120.9395 119.4285 119.6543 120.8767 119.4674 109.5098 109.9275 104.9199 110.1673 112.0229 110.1658 109.4929 109.9855 104.9151 110.2112 111.984 110.1236 120.3379 119.249 120.4131 120.3098 119.1821 120.508 120.1861 118.8763 120.9375 120.173 118.8742 120.9527 106.4265 109.3607 109.6566 111.8674 111.5172 107.9886 106.3679 109.3774 109.695 111.8509 111.5215 108.0053 120.1564 119.6629 120.1807 120.1436 119.6849 120.1714 120.3342 119.7131 119.9527 120.3173 119.7306 119.952 110.1417 110.6893 110.8195 108.5048 108.5124 108.0969 110.1848 110.6498 110.793 108.5143 108.5335 108.0901 119.557 120.223 120.2199 119.5887 120.2089 120.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 10 10 10 6 6 6 15 15 15 5 5 5 16 16 16 6 6 6 1 1 1 3 3 3 7 7 7 1 1 3 3 6 6 2 2 4 4 5 5 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 1 1 1 25 25 25 26 26 26 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 9 9 9 6 6 6 10 10 10 5 5 5 15 15 15 6 6 6 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 3 6 7 10 25 26 4 5 8 9 27 28 1 6 7 21 33 34 2 5 8 22 35 36 2 4 8 2 4 8 2 4 8 11 13 11 13 11 13 12 14 12 14 12 14 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 2 27 28 2 27 28 2 27 28 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 60.1434 -54.0031 -177.2179 59.4274 -61.7378 179.8321 60.1218 -54.0672 -177.2437 59.5093 -61.7364 179.8568 55.9584 174.1683 -62.5446 -176.9083 -55.8989 62.3373 55.8045 174.0084 -62.7127 -178.146 -57.1815 61.1077 50.2428 -68.1098 168.9718 -68.0221 173.6253 50.7069 169.0272 50.6745 -72.2438 -152.6305 27.7419 -31.6182 148.7542 86.1515 -93.476 -152.5868 27.8677 -31.4998 148.9548 86.2672 -93.2782 -179.6709 0.2282 -0.0377 179.8614 179.6729 -0.2283 0.0447 -179.8565 -179.5553 0.3303 -0.0034 179.8822 179.5758 -0.2789 0.0295 -179.8252 -59.9559 61.1533 -175.8908 61.0643 -177.8264 -54.8706 -175.9301 -54.8208 68.135 0.0321 -179.9596 -179.8657 0.1425 0.0175 -179.9953 -179.8666 0.1207 -0.0463 -179.9967 179.8529 -0.0976 -0.0699 -179.9923 179.7818 -0.1406 -179.9166 -59.9248 59.9984 60.6942 -179.3139 -59.3908 -60.3653 59.6265 179.5497 -179.8742 -59.8679 60.0035 60.7623 -179.2314 -59.36 -60.3102 59.6961 179.5675 -0.033 -179.9215 179.9587 0.0702 -0.0572 -179.9511 179.9556 0.0617 0.0401 179.9286 179.9905 -0.1211 0.0834 179.9773 -179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 304.2115999999998 AuxInfo=1/0/N:21,22,15,16,23,24,17,19,18,20,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OOOOCCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s5;s6;s1;s2s9;s7;s8;s7;s8;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829266 0.000000 2.312349 2.987527 0.000000 2.987489 2.312299 3.557782 0.000000 1.436193 2.512295 1.425709 2.365874 0.000000 2.512311 1.436230 2.365890 1.425676 1.583093 0.000000 2.349104 3.827922 2.460443 2.727885 1.513824 2.595054 0.000000 3.827925 2.349139 2.727844 2.460484 2.595066 1.513824 3.328861 0.000000 1.446611 2.410322 2.872075 3.533898 2.424175 2.870211 3.690631 4.151374 0.000000 2.410343 1.446602 3.534032 2.871867 2.870181 2.424161 4.151320 3.690640 1.525623 0.000000 3.618801 4.712876 2.874872 3.609527 2.519140 3.359783 1.402361 3.492952 4.884206 5.314929 0.000000 4.712840 3.618902 3.609345 2.875054 3.359740 2.519164 3.492872 1.402376 5.314963 4.884243 3.228300 0.000000 2.689128 4.559336 3.687943 3.086892 2.529197 3.473692 1.400691 4.461141 4.079269 4.535636 2.429741 4.550747 0.000000 4.559381 2.689084 3.086988 3.687909 3.473767 2.529191 4.461214 1.400688 4.535737 4.079275 4.550894 2.429746 5.678160 0.000000 2.798476 4.295363 1.461216 4.796389 2.449070 3.750014 3.007911 4.151387 3.439647 4.530152 3.272959 4.879205 4.037286 4.417077 0.000000 4.295460 2.798553 4.796383 1.461233 3.750024 2.449050 4.151387 3.007821 4.530190 3.439646 4.879295 3.272993 4.416972 4.037093 6.131464 0.000000 4.725284 5.990647 4.240591 4.549944 3.803972 4.600438 2.421362 4.706507 6.086658 6.524088 1.396454 4.145045 2.800513 5.819764 4.423191 5.716395 0.000000 5.990620 4.725349 4.549792 4.240733 4.600426 3.803982 4.706477 2.421368 6.524133 6.086681 4.145115 1.396441 5.819655 2.800518 5.716356 4.423138 4.896753 0.000000 4.060374 5.873075 4.828420 4.151132 3.811922 4.686181 2.421243 5.464032 5.464807 5.910102 2.800086 5.240663 1.398357 6.737796 5.013761 5.331024 2.423690 6.375491 0.000000 5.873130 4.060358 4.151203 4.828433 4.686269 3.811933 5.464126 2.421255 5.910220 5.464832 5.240847 2.800088 6.737813 1.398373 5.331154 5.013562 6.375634 2.423691 7.652729 0.000000 3.962428 4.870464 2.344176 5.880576 3.653797 4.631207 4.440435 4.759505 4.142884 5.180273 4.558468 5.612399 5.535026 4.566802 1.516910 7.079679 5.717592 6.210242 6.521044 5.289598 0.000000 4.871363 3.963629 5.880787 2.344065 4.631397 3.654033 4.758985 4.440068 5.181693 4.144592 5.611485 4.557406 4.566162 5.534906 7.079912 1.516903 6.208881 5.716307 5.288417 6.520582 8.176104 0.000000 4.901635 6.483762 5.050307 4.776530 4.308705 5.148615 2.794948 5.566555 6.328989 6.776023 2.422520 5.070589 2.422966 6.798567 5.174006 5.916145 1.399632 5.976496 1.398078 7.496970 6.599517 6.067115 0.000000 6.483783 4.901655 4.776492 5.050387 5.148667 4.308717 5.566613 2.794958 6.776108 6.329009 5.070755 2.422524 6.798544 2.422970 5.916211 5.173857 5.976612 1.399649 7.496926 1.398062 6.068604 6.598547 7.139526 0.000000 2.081427 2.669890 2.550517 4.195739 2.696273 3.199618 4.081531 4.177113 1.105830 2.195119 5.068834 5.430475 4.732736 4.255526 2.972007 5.186917 6.356164 6.493024 6.093260 5.552557 3.309671 6.040374 6.791165 6.545437 0.000000 1.999992 3.398610 3.800830 4.309760 3.298843 3.873486 4.340594 5.222430 1.102609 2.213089 5.613986 6.337360 4.434237 5.635590 4.076971 5.266635 6.703313 7.582680 5.755068 7.010269 4.777270 5.669623 6.763157 7.874021 1.820459 0.000000 2.669900 2.081434 4.195792 2.550200 3.199517 2.696181 4.176964 4.081454 2.195111 1.105834 5.430358 5.068788 4.255309 4.732658 5.186848 2.971967 6.492882 6.356098 5.552320 6.093196 6.039047 3.311576 6.545241 6.791094 3.122634 2.573528 0.000000 3.398628 1.999996 4.309956 3.800615 3.873485 3.298857 5.222395 4.340654 2.213090 1.102606 6.337359 5.614079 5.635485 4.434300 5.266632 4.076940 7.582660 6.703400 7.010142 5.755154 5.668045 4.779203 7.873942 6.763239 2.573547 2.678377 1.820457 0.000000 3.994657 4.643599 2.569149 3.944638 2.711338 3.361340 2.161759 3.081659 5.066147 5.456515 1.092483 2.824448 3.416198 3.905339 3.051475 5.114288 2.167336 3.498750 3.892523 4.417673 4.064278 6.083110 3.416704 4.244896 5.038885 5.919402 5.752833 6.384907 0.000000 4.643486 3.994787 3.944329 2.569429 3.361190 2.711348 3.081417 2.161760 5.456485 5.066178 2.824249 1.092484 3.905048 3.416195 5.114058 3.051691 3.498475 2.167335 4.417330 3.892526 6.083825 4.062954 4.244543 3.416717 5.752867 6.384829 5.038851 5.919491 2.772905 0.000000 2.354252 4.359648 4.006844 3.053713 2.725374 3.557320 2.158118 4.809383 3.584501 4.015889 3.414961 5.118614 1.092177 5.972888 4.384230 4.300594 3.892596 6.466294 2.170923 7.161821 5.831057 4.253771 3.417870 7.373318 4.419211 3.740972 3.588326 5.081915 4.310337 4.535121 0.000000 4.359745 2.354167 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3.003710 4.072572 3.558571 2.749443 4.728959 2.165574 4.233965 3.709817 4.947567 3.430050 5.950611 1.092457 4.290310 4.464126 6.286754 3.918188 7.101800 2.184852 4.361406 5.979490 7.251276 3.447233 3.890592 5.304598 4.511606 3.924003 4.315735 4.326966 6.157239 0.000000 2.527366 4.359355 2.126157 5.052669 2.721754 4.117924 3.383465 4.897931 2.934435 4.244129 3.959773 5.807754 4.149305 5.195171 1.107092 6.409936 5.061084 6.810438 5.209278 6.295574 2.195447 7.356136 5.603781 7.027979 2.445449 3.402920 4.937596 4.869929 3.934723 5.968298 4.261382 4.863052 0.000000 3.305322 4.948211 2.129853 5.103982 2.774615 4.214902 2.727135 4.585458 4.205225 5.250284 2.668933 5.124052 3.699585 4.996274 1.107006 6.518549 3.610960 5.947420 4.425631 5.836960 2.191002 7.430237 4.394757 6.270860 3.887711 4.845788 5.832024 6.040108 2.561974 5.238074 4.260055 5.010811 1.791112 0.000000 4.356631 2.539765 5.061709 2.126292 4.122089 2.732283 4.900044 3.403827 4.240917 2.932008 5.813133 3.977589 5.193977 4.175330 6.416615 1.107039 6.815745 5.083639 6.295215 5.238098 7.362230 2.195226 7.031208 5.631056 4.938551 4.861941 2.433053 3.402252 5.976858 3.943490 4.859165 4.286301 6.504833 6.876550 0.000000 4.945560 3.289062 5.097060 2.130353 4.211912 2.766677 4.590903 2.719604 5.240336 4.190671 5.129173 2.671219 5.009805 3.688696 6.512749 1.107073 5.959478 3.615058 5.856081 4.418265 7.425328 2.191133 6.289603 4.393546 5.818813 6.031682 3.877021 4.827807 5.237434 2.569471 5.024704 4.245807 6.864843 6.768443 1.791314 0.000000 5.777911 6.835644 4.908234 5.641737 4.718541 5.447924 3.443954 5.157606 7.092969 7.563997 2.174205 4.488985 3.921372 6.014787 5.012157 6.759899 1.095911 4.826312 3.440173 6.269317 5.835622 7.237990 2.181336 5.735407 7.219494 7.820395 7.717980 8.568750 2.509005 4.124100 5.013749 6.732798 5.754902 4.128680 7.632859 6.619323 0.000000 6.837987 5.777742 5.642929 4.908640 5.449254 4.719295 5.159717 3.443965 7.565103 7.093140 4.488861 2.174560 6.019488 3.921703 6.759132 5.015689 4.828091 1.095897 6.275034 3.440462 7.257099 5.813497 5.740440 2.181327 7.716998 8.570367 7.221300 7.819836 4.119752 2.511046 6.738795 5.014038 7.626031 6.608305 5.775583 4.138010 4.749591 0.000000 4.759980 6.751111 5.853353 4.862617 4.733550 5.540924 3.441471 6.292041 6.173548 6.704554 3.917388 5.979299 2.174660 7.597930 5.997773 5.962752 3.438630 7.067579 1.096065 8.479597 7.453057 5.664957 2.179869 8.252081 6.860890 6.370007 6.320819 7.791921 5.012570 5.095041 2.516931 8.048944 5.988439 5.358630 6.793617 6.454731 4.348131 7.151269 0.000000 6.748410 4.759215 4.857323 5.853953 5.537881 4.733105 6.288844 3.441496 6.701383 6.171999 5.973687 3.917986 7.596980 2.174804 5.955789 6.003025 7.062523 3.439014 8.478472 1.096072 5.666433 7.449230 8.249588 2.179861 6.314810 7.788658 6.860986 6.367987 5.086874 5.013101 8.050045 2.517399 6.796156 6.432439 6.018801 5.349759 7.144212 4.348215 9.498589 0.000000 4.943547 5.998944 3.388886 6.991275 4.628438 5.790979 5.117087 5.984875 5.173515 6.259807 5.016270 6.804378 6.149807 5.800653 2.172557 8.266943 5.975149 7.386980 6.952616 6.474102 1.105600 9.396397 6.881487 7.239689 4.347980 5.736351 7.131075 6.687726 4.520721 7.224492 6.541476 5.456259 2.544725 2.537355 8.369938 8.462422 6.253589 8.182996 7.850137 6.668935 0.000000 4.867911 5.225340 2.661918 6.195114 4.059562 4.889363 4.569352 4.679493 5.171426 5.894182 4.208035 5.412819 5.854140 4.335918 2.178154 7.343217 5.278321 5.796785 6.663486 4.806435 1.103803 8.585483 6.424199 5.525310 4.420217 6.007974 6.769934 6.368281 3.408582 5.994062 6.394194 4.162504 3.110204 2.540032 7.509927 7.332325 5.440370 6.605908 7.684877 4.996967 1.793149 0.000000 4.385100 4.680460 2.664610 6.161437 4.030840 4.814123 4.994590 4.992505 4.212509 5.028330 5.128301 6.069628 6.154377 4.568899 2.180021 7.255859 6.361578 6.683397 7.212916 5.357306 1.104098 8.530524 7.308317 6.374649 3.233852 4.927219 6.026297 5.280780 4.534013 6.647737 6.402252 3.989042 2.545976 3.108519 7.180421 7.429620 6.759260 7.627737 8.142022 5.459225 1.793474 1.787327 0.000000 6.007632 4.954302 6.991859 3.388487 5.791768 4.629593 5.979360 5.111880 6.273978 5.190360 6.792080 5.001402 5.799783 6.149530 8.267564 2.173116 7.373079 5.959657 6.470075 6.949485 9.397208 1.105580 7.229908 6.871714 7.143228 6.705558 4.367786 5.757115 7.210646 4.499080 5.462961 6.546726 8.365469 8.467375 2.545554 2.537771 8.165961 6.233804 6.668070 7.849974 10.360960 9.481474 9.399821 0.000000 5.236261 4.870303 6.186449 2.659717 4.885024 4.052020 4.669358 4.547483 5.909302 5.187025 5.390092 4.173515 4.338667 5.834652 7.335864 2.177679 5.773495 5.240354 4.806028 6.637876 8.579259 1.103802 5.512253 6.390779 6.779125 6.391134 4.444499 6.025523 5.966330 3.368512 4.179577 6.381545 7.496849 7.330134 3.109673 2.540000 6.577019 5.398143 5.005653 7.661356 9.474939 8.630034 8.780613 1.793238 0.000000 4.694340 4.407533 6.166728 2.663117 4.816993 4.036491 4.981332 4.992783 5.054835 4.245190 6.051191 5.112784 4.556962 6.160008 7.260561 2.179702 6.658904 6.345693 5.337193 7.214488 8.534633 1.104086 6.349677 7.300448 6.051105 5.311903 3.271450 4.966232 6.631727 4.507678 3.986612 6.415775 7.179119 7.439409 2.545126 3.108391 7.600888 6.737129 5.439395 8.147800 9.402603 8.790670 8.580928 1.793684 1.787239 0.000000 6.048143 7.674688 6.170911 5.925035 5.461216 6.266750 3.934314 6.461609 7.515594 8.043063 3.443512 5.797042 3.445559 7.626827 6.216608 7.018400 2.182022 6.468149 2.182842 8.147273 7.400891 6.987638 1.096191 7.633438 7.940769 7.972768 7.890342 9.135804 4.351809 5.016371 4.355464 8.281042 6.589000 5.311344 7.973647 7.143042 2.516666 6.303301 2.513866 9.132287 7.735610 7.311734 8.289587 7.935604 6.166016 7.114910 0.000000 7.673413 6.047117 5.921689 6.171095 6.264716 5.460719 6.459633 3.933655 8.041079 7.514307 5.792262 3.443535 7.627378 3.445243 7.012648 6.221714 6.464353 2.181980 8.148048 2.182655 6.999751 7.387151 7.632803 1.096201 7.885656 9.134020 7.941376 7.970897 5.007692 4.352720 8.283566 4.355311 7.970038 7.121226 6.617463 5.311747 6.297228 2.516389 9.134508 2.513564 7.945999 6.178814 7.142527 7.725282 7.276592 8.280712 8.305628 0.000000 0.2553332 0.2264990 0.2259481 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= 278 278 278 280 280 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16886 LenP2D= 52947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.90D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1075.57559239551 -1075.69868930945 -0.123096913938 -1075.95336974322 -0.254680433765 -1075.96678883321 -0.013419089995 -1075.97476543358 -0.007976600372 -1075.97643042828 -0.001664994697 -1075.97647664670 -0.000046218425 -1075.97648221807 -0.000005571364 -1075.97641826513 0.000063952938 -1075.97641891894 -0.000000653809 -1075.97641880460 0.000000114343 -1075.97641912850 -0.000000323898 -1075.97641913670 -0.000000008206 -1075.97641913723 -0.000000000524 -1075.97641913736 -0.000000000138 -1075.97641913721 0.000000000160 -1075.97641914 16 1.071774460807e+03 -7.053211464163e+03 2.634480478620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59513156e-03 4.22630640e-01 2.61797252e-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 45 46 47 48 8 8 8 8 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 1 1 1 1 -0.011923458 0.003446059 -0.019341548 0.011906064 0.001232951 0.019721634 0.014066398 -0.006351970 0.011344588 -0.013984973 -0.004905783 -0.012205110 0.000475347 -0.004671802 0.000562722 -0.000543130 -0.004731613 -0.001055930 0.006812221 0.003910459 0.003130010 -0.006766735 0.004239161 -0.002762218 -0.001554891 0.011193388 -0.001462746 0.001508607 0.010899221 0.002759131 0.003416558 -0.001720681 0.007872535 -0.003422659 -0.000806420 -0.008055069 -0.000834738 0.008698907 -0.004444817 0.000776310 0.008078221 0.005498011 0.000614904 -0.002683894 0.001985018 -0.000532084 -0.002565345 -0.002265169 -0.000618556 -0.008716355 0.002178429 0.000694747 -0.008398097 -0.003236467 -0.003243319 0.004417099 -0.006366937 0.003148636 0.003639366 0.006853888 -0.001755212 -0.001199389 0.006308442 0.001766380 -0.000392994 -0.006430944 -0.005212159 -0.008560661 -0.005075203 0.005235100 -0.009060992 0.004040319 0.004343183 0.004175568 0.001113552 0.004218669 0.004528231 0.002540651 -0.004395653 0.004241279 -0.000555292 -0.004247890 0.004747939 -0.001943465 0.000504702 -0.000166587 0.001785836 -0.000487927 0.000072430 -0.001729335 0.000201371 0.000037399 0.000793915 -0.000132967 0.000138301 -0.000723871 -0.003075555 -0.000574362 0.001151131 -0.006116527 0.000053997 0.002572000 0.003076134 -0.000409345 -0.001273006 0.006017280 0.000424904 -0.002475802 -0.000284319 -0.005109899 0.001729304 0.000321039 -0.004844545 -0.002357895 -0.002616010 0.001327073 -0.004550367 0.002615682 0.000766177 0.004676049 -0.006091168 -0.000099623 0.003822915 0.000820051 -0.003756694 -0.000484265 0.000821884 0.005340266 -0.000848552 0.006088286 0.000449806 -0.003823983 -0.000785148 -0.003759911 0.000018264 -0.000865843 0.005187237 0.001490143 -0.002867593 -0.003727910 -0.002848545 0.002908962 -0.004030565 0.002368049 0.019721634 0.005210241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.99081483372 -1075.99082179425 -0.000006960532 -1075.99082165035 0.000000143898 -1075.99082183550 -0.000000185144 -1075.99082183939 -0.000000003893 -1075.99082184039 -0.000000000999 -1075.99082184045 -0.000000000067 -1075.99082184045 0.000000000003 -1075.99082184 8 1.070596440197e+03 -6.994225102499e+03 2.605800097065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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42 43 44 45 46 47 48 O O O O 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 H H H H -0.280572 -0.280395 -0.276072 -0.276305 0.145119 0.145799 0.352681 0.350910 -0.298265 -0.298294 -0.375987 -0.374924 -0.366160 -0.364997 -0.238057 -0.237778 -0.251303 -0.251776 -0.232863 -0.233179 -0.687406 -0.687061 -0.243759 -0.243332 0.219226 0.215188 0.219014 0.215179 0.278578 0.278171 0.266884 0.266940 0.215807 0.225220 0.215127 0.224998 0.226761 0.226723 0.221912 0.221958 0.206715 0.229606 0.221777 0.206656 0.229499 0.222052 0.225043 0.224940 0.00000 -2.31127919e-03 4.00934946e-01 2.56428682e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0059 1.0191 0.0652 1.0212 -141.0849 -124.1315 -132.7718 0.0976 -2.7443 0.5286 -8.4221 8.5312 -0.1091 0.0976 -2.7443 0.5286 1.8036 11.1731 1.4863 2.6926 -17.8705 -0.5195 -1.7492 -0.6583 1.1520 -18.4927 -3574.9712 -2455.8310 -2839.9948 2.1294 -55.5101 -0.9867 19.1122 -39.8337 0.1249 -969.2033 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304.2115999999998 AuxInfo=1/0/N:21,22,15,16,23,24,17,19,18,20,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OOOOCCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s5;s6;s1;s2s9;s7;s8;s7;s8;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000243629 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:21,22,15,16,23,24,17,19,18,20,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OOOOCCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s5;s6;s1;s2s9;s7;s8;s7;s8;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12247.inp" -scrdir="/scratch/" chk=000243629-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 000243629 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000420 0.000077 0.125737 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2241.8377640821 288 672 288 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 48 48 48 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 0 0 304.2115999999998 AuxInfo=1/0/N:21,22,15,16,23,24,17,19,18,20,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OOOOCCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s5;s6;s1;s2s9;s7;s8;s7;s8;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871377 0.000000 2.407191 2.914054 0.000000 2.916454 2.408127 3.643965 0.000000 1.472690 2.521659 1.458939 2.409081 0.000000 2.522750 1.472264 2.408784 1.458959 1.599898 0.000000 2.396391 3.879830 2.489243 2.826207 1.526996 2.614458 0.000000 3.880800 2.395914 2.826243 2.488876 2.614604 1.527157 3.263893 0.000000 1.477910 2.451875 2.898111 3.502381 2.458438 2.911204 3.754280 4.260958 0.000000 2.452391 1.477588 3.500506 2.899470 2.910757 2.458172 4.260720 3.753861 1.524747 0.000000 3.681717 4.746959 2.884640 3.795358 2.545248 3.410437 1.416796 3.440761 4.941721 5.408341 0.000000 4.749246 3.681252 3.797259 2.883881 3.411984 2.545693 3.442788 1.416800 5.409449 4.941518 3.256370 0.000000 2.741960 4.677424 3.746648 3.130817 2.560605 3.493243 1.415224 4.375177 4.189328 4.726716 2.445509 4.402497 0.000000 4.675698 2.740924 3.126935 3.746720 3.490871 2.560005 4.372851 1.415284 4.724492 4.187817 4.398215 2.446048 5.608809 0.000000 2.901957 4.242813 1.484900 4.883979 2.486194 3.806618 3.043162 4.266939 3.455276 4.502661 3.277504 5.089027 4.103833 4.488738 0.000000 4.243901 2.902950 4.884328 1.484856 3.806982 2.486847 4.267652 3.045067 4.502653 3.454731 5.088483 3.278896 4.493065 4.107395 6.227520 0.000000 4.804643 6.060646 4.269018 4.753735 3.847887 4.661843 2.454140 4.632403 6.172267 6.664425 1.412196 4.107173 2.825481 5.640615 4.444006 5.957756 0.000000 6.061941 4.804126 4.753971 4.268958 4.662246 3.848159 4.633212 2.453924 6.664693 6.171892 4.105595 1.412341 5.643890 2.825822 5.956195 4.447350 4.756399 0.000000 4.127623 6.005225 4.891257 4.240876 3.856357 4.721354 2.450706 5.361556 5.587111 6.123358 2.821328 5.062684 1.411960 6.626609 5.082498 5.457134 2.444338 6.132051 0.000000 6.003369 4.126620 4.236746 4.891566 4.718929 3.855874 5.359142 2.450548 6.120900 5.585597 5.057872 2.821918 6.626578 1.411903 5.451580 5.087159 6.128174 2.444824 7.474104 0.000000 4.262128 4.983930 2.412959 6.055256 3.768075 4.786749 4.424043 4.919584 4.462035 5.387562 4.372417 5.803567 5.585633 4.702820 1.527851 7.272940 5.496543 6.406447 6.501773 5.429069 0.000000 4.993720 4.272624 6.054869 2.412025 4.786973 3.768250 4.912714 4.416385 5.403160 4.480331 5.789233 4.354656 4.701341 5.582479 7.272725 1.527879 6.390445 5.478219 5.423922 6.495260 8.465604 0.000000 4.988064 6.600739 5.107320 4.943267 4.365029 5.207671 2.838124 5.474355 6.447214 6.972406 2.449426 4.942047 2.452227 6.645953 5.229725 6.122998 1.413934 5.747738 1.414880 7.263709 6.469578 6.231477 0.000000 6.599814 4.986967 4.940517 5.107283 5.205966 4.364522 5.472765 2.837455 6.970733 6.445913 4.937821 2.449490 6.646874 2.451964 6.118299 5.234158 5.744706 1.414044 7.264904 1.414874 6.243045 6.456509 6.874065 0.000000 2.127247 2.716054 2.571554 4.226351 2.734778 3.292925 4.120863 4.376861 1.107087 2.171273 5.095837 5.630305 4.807847 4.541373 2.942082 5.230604 6.400476 6.753407 6.172574 5.875706 3.647297 6.293242 6.863764 6.861884 0.000000 2.059136 3.426126 3.872681 4.237505 3.364099 3.901631 4.454465 5.316475 1.102933 2.191461 5.724459 6.409056 4.602478 5.819674 4.162178 5.173350 6.850199 7.703382 5.943878 7.219592 5.182288 5.854877 6.948309 8.059070 1.812176 0.000000 2.717945 2.127684 4.225761 2.574250 3.293753 2.735529 4.378231 4.121508 2.171820 1.107069 5.630754 5.096762 4.545840 4.807707 5.231363 2.941618 6.755172 6.401609 5.880753 6.172685 6.280493 3.670350 6.866026 6.864186 3.091288 2.507356 0.000000 3.426324 2.058825 4.235024 3.874064 3.900984 3.363698 5.316057 4.453663 2.191007 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3.003710 4.072572 3.558571 2.749443 4.728959 2.165574 4.233965 3.709818 4.947568 3.430050 5.950612 1.092457 4.290310 4.464126 6.286754 3.918188 7.101800 2.184852 4.361407 5.979490 7.251276 3.447232 3.890593 5.304599 4.511607 3.924004 4.315735 4.326966 6.157239 0.000000 2.527367 4.359355 2.126157 5.052669 2.721754 4.117924 3.383465 4.897931 2.934435 4.244129 3.959773 5.807754 4.149305 5.195170 1.107091 6.409936 5.061084 6.810439 5.209278 6.295574 2.195447 7.356136 5.603781 7.027978 2.445449 3.402920 4.937596 4.869930 3.934723 5.968298 4.261382 4.863052 0.000000 3.305322 4.948211 2.129853 5.103982 2.774616 4.214902 2.727135 4.585459 4.205224 5.250284 2.668934 5.124053 3.699584 4.996274 1.107006 6.518549 3.610960 5.947420 4.425630 5.836961 2.191003 7.430237 4.394757 6.270860 3.887711 4.845787 5.832024 6.040109 2.561974 5.238074 4.260054 5.010811 1.791112 0.000000 4.356631 2.539765 5.061708 2.126293 4.122088 2.732283 4.900044 3.403827 4.240917 2.932008 5.813133 3.977588 5.193977 4.175329 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1.095897 6.275034 3.440462 7.257099 5.813497 5.740440 2.181327 7.716998 8.570367 7.221301 7.819836 4.119753 2.511047 6.738796 5.014038 7.626031 6.608306 5.775583 4.138010 4.749591 0.000000 4.759981 6.751111 5.853353 4.862617 4.733550 5.540924 3.441471 6.292041 6.173548 6.704554 3.917388 5.979299 2.174660 7.597930 5.997773 5.962751 3.438631 7.067580 1.096065 8.479598 7.453057 5.664957 2.179868 8.252081 6.860890 6.370007 6.320819 7.791922 5.012570 5.095040 2.516932 8.048944 5.988440 5.358630 6.793617 6.454731 4.348131 7.151269 0.000000 6.748409 4.759214 4.857322 5.853952 5.537881 4.733104 6.288844 3.441496 6.701383 6.171999 5.973686 3.917985 7.596980 2.174803 5.955789 6.003025 7.062522 3.439013 8.478471 1.096071 5.666432 7.449230 8.249588 2.179861 6.314810 7.788658 6.860986 6.367987 5.086874 5.013102 8.050044 2.517398 6.796156 6.432439 6.018800 5.349759 7.144211 4.348215 9.498589 0.000000 4.943547 5.998944 3.388887 6.991275 4.628438 5.790980 5.117087 5.984875 5.173515 6.259807 5.016271 6.804379 6.149807 5.800653 2.172557 8.266943 5.975149 7.386981 6.952616 6.474103 1.105601 9.396397 6.881487 7.239689 4.347980 5.736351 7.131075 6.687727 4.520721 7.224492 6.541476 5.456260 2.544724 2.537355 8.369938 8.462423 6.253588 8.182997 7.850137 6.668936 0.000000 4.867911 5.225340 2.661918 6.195114 4.059563 4.889363 4.569352 4.679493 5.171426 5.894182 4.208035 5.412819 5.854140 4.335918 2.178154 7.343218 5.278321 5.796786 6.663486 4.806436 1.103803 8.585483 6.424200 5.525310 4.420217 6.007973 6.769934 6.368282 3.408582 5.994062 6.394194 4.162504 3.110203 2.540033 7.509927 7.332325 5.440370 6.605909 7.684877 4.996967 1.793149 0.000000 4.385100 4.680460 2.664610 6.161437 4.030841 4.814124 4.994591 4.992505 4.212509 5.028330 5.128301 6.069628 6.154377 4.568900 2.180021 7.255859 6.361579 6.683398 7.212916 5.357307 1.104099 8.530524 7.308317 6.374649 3.233852 4.927219 6.026297 5.280780 4.534013 6.647737 6.402252 3.989042 2.545976 3.108520 7.180421 7.429621 6.759260 7.627737 8.142022 5.459225 1.793475 1.787327 0.000000 6.007632 4.954302 6.991859 3.388487 5.791767 4.629592 5.979360 5.111880 6.273978 5.190360 6.792079 5.001402 5.799783 6.149529 8.267564 2.173116 7.373079 5.959658 6.470075 6.949485 9.397208 1.105580 7.229907 6.871714 7.143228 6.705558 4.367786 5.757115 7.210646 4.499080 5.462961 6.546726 8.365469 8.467375 2.545554 2.537771 8.165961 6.233804 6.668070 7.849974 10.360960 9.481474 9.399821 0.000000 5.236261 4.870302 6.186448 2.659717 4.885023 4.052019 4.669357 4.547483 5.909302 5.187024 5.390091 4.173515 4.338667 5.834651 7.335863 2.177678 5.773495 5.240354 4.806028 6.637876 8.579259 1.103802 5.512253 6.390779 6.779124 6.391134 4.444499 6.025523 5.966330 3.368511 4.179577 6.381545 7.496849 7.330133 3.109672 2.539999 6.577018 5.398142 5.005652 7.661356 9.474939 8.630034 8.780613 1.793238 0.000000 4.694339 4.407533 6.166727 2.663117 4.816992 4.036490 4.981332 4.992783 5.054835 4.245189 6.051191 5.112784 4.556962 6.160008 7.260561 2.179701 6.658904 6.345693 5.337193 7.214489 8.534633 1.104086 6.349676 7.300447 6.051104 5.311903 3.271450 4.966232 6.631727 4.507678 3.986611 6.415775 7.179119 7.439408 2.545126 3.108391 7.600888 6.737129 5.439395 8.147800 9.402603 8.790670 8.580927 1.793684 1.787239 0.000000 6.048143 7.674688 6.170910 5.925035 5.461216 6.266750 3.934313 6.461609 7.515594 8.043063 3.443512 5.797043 3.445559 7.626826 6.216608 7.018399 2.182022 6.468150 2.182842 8.147273 7.400891 6.987639 1.096191 7.633438 7.940769 7.972767 7.890342 9.135805 4.351809 5.016371 4.355464 8.281042 6.589000 5.311344 7.973647 7.143042 2.516666 6.303301 2.513866 9.132286 7.735610 7.311734 8.289587 7.935604 6.166016 7.114910 0.000000 7.673413 6.047117 5.921689 6.171095 6.264716 5.460719 6.459633 3.933655 8.041079 7.514307 5.792262 3.443534 7.627378 3.445242 7.012648 6.221714 6.464353 2.181979 8.148047 2.182655 6.999751 7.387151 7.632803 1.096201 7.885656 9.134019 7.941376 7.970897 5.007691 4.352721 8.283566 4.355310 7.970037 7.121227 6.617462 5.311747 6.297228 2.516390 9.134508 2.513564 7.945999 6.178815 7.142527 7.725282 7.276591 8.280711 8.305628 0.000000 C20H24O4 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 0 0 304.2115999999998 AuxInfo=1/0/N:21,22,15,16,23,24,17,19,18,20,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OOOOCCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s5;s6;s1;s2s9;s7;s8;s7;s8;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2553332 0.2264990 0.2259481 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= 18528 NPrTT= 94104 LenC2= 16886 LenP2D= 52947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.90D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1075.60854518567 -1075.71525118521 -0.106705999540 -1075.96036754300 -0.245116357795 -1075.97846324491 -0.018095701908 -1075.98860608260 -0.010142837695 -1075.99090112133 -0.002295038729 -1075.99096358530 -0.000062463967 -1075.99097034843 -0.000006763127 -1075.99079853252 0.000171815906 -1075.99079923574 -0.000000703215 -1075.99079914000 0.000000095739 -1075.99079947897 -0.000000338970 -1075.99079949688 -0.000000017914 -1075.99079949788 -0.000000000995 -1075.99079949801 -0.000000000131 -1075.99079949815 -0.000000000142 -1075.99079950 16 1.070596654859e+03 -6.994225505551e+03 2.605800287112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049190. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.89D+02 6.51D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 9.47D+01 1.62D+00. 144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.78D-01 5.63D-02. 144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 8.76D-05 5.77D-04. 88 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.23D-08 1.01D-05. 4 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.40D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.36D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.775 33.943 212.806 1.628 -1.381 239.919 351.387 102.438 366.141 4.919 -3.981 449.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7095.900S 2018-01-20T15:35:03.000+01:00 -18.76973 -18.76966 -18.76316 -18.76313 -10.00690 -10.00684 -9.94628 -9.94617 -9.93582 -9.93567 -9.90584 -9.90580 -9.89978 -9.89977 -9.89827 -9.89823 -9.89725 -9.89724 -9.89621 -9.89618 -9.89329 -9.89325 -9.88346 -9.88342 -0.98361 -0.95097 -0.91036 -0.90361 -0.77189 -0.76720 -0.72410 -0.68577 -0.67547 -0.67519 -0.66952 -0.66410 -0.66294 -0.61270 -0.59771 -0.55665 -0.54519 -0.53879 -0.53813 -0.53042 -0.51710 -0.49319 -0.46847 -0.46443 -0.45504 -0.45350 -0.43983 -0.41969 -0.41874 -0.40937 -0.40514 -0.39972 -0.39074 -0.38570 -0.38098 -0.36821 -0.36649 -0.36343 -0.35954 -0.34987 -0.34636 -0.33951 -0.33936 -0.32487 -0.32470 -0.31611 -0.31203 -0.30886 -0.30723 -0.30585 -0.29879 -0.29375 -0.29041 -0.28988 -0.27528 -0.24266 -0.24149 -0.22488 -0.22361 -0.21824 -0.21201 -0.21062 -0.20801 -0.20125 -0.03722 -0.03567 -0.03239 -0.02157 0.04066 0.05754 0.07884 0.08562 0.09014 0.09280 0.09393 0.09764 0.10494 0.10833 0.11658 0.11930 0.12793 0.13015 0.13381 0.13896 0.13959 0.14480 0.14728 0.15262 0.15645 0.15962 0.16378 0.16669 0.17026 0.17457 0.17900 0.17943 0.18138 0.18279 0.18546 0.18888 0.19103 0.19276 0.20235 0.21155 0.21750 0.22019 0.22213 0.22440 0.22823 0.23752 0.26312 0.26402 0.26640 0.26848 0.27001 0.27215 0.27970 0.28230 0.28656 0.28993 0.29790 0.30059 0.30845 0.30990 0.31213 0.31603 0.32699 0.33675 0.33829 0.34689 0.35200 0.35876 0.36680 0.37049 0.37170 0.37432 0.37469 0.38201 0.38357 0.38840 0.38874 0.39847 0.40042 0.41684 0.41963 0.42387 0.43182 0.43415 0.44261 0.44562 0.44699 0.46008 0.46184 0.47262 0.47718 0.49085 0.49918 0.50818 0.51538 0.52868 0.53783 0.54740 0.56278 0.59265 0.60207 0.60939 0.61603 0.62286 0.62497 0.63016 0.65032 0.65576 0.65958 0.67377 0.69905 0.69991 0.70913 0.72030 0.75483 0.76373 0.77811 0.80264 0.82793 0.84632 0.84764 0.86790 0.86964 0.87910 0.90405 0.92314 0.92406 0.93015 0.93110 0.93813 0.95024 0.96788 0.98440 0.99584 1.00452 1.00680 1.01302 1.01778 1.04274 1.05175 1.06435 1.07406 1.07707 1.08216 1.09041 1.09863 1.10115 1.11534 1.11575 1.14416 1.15378 1.16487 1.17476 1.18219 1.18396 1.19322 1.19828 1.22385 1.22816 1.27974 1.29040 1.30807 1.31815 1.34130 1.35829 1.36127 1.36719 1.38663 1.45590 1.48433 1.54091 1.54721 1.82555 1.84141 1.90448 1.92039 22.31634 22.38884 22.48744 22.51531 22.53168 22.56454 22.57304 22.57364 22.57966 22.62039 22.63217 22.63275 22.63924 22.65359 22.68516 22.70172 22.70547 22.73100 22.79954 22.80222 41.59785 41.60043 41.62924 41.62935 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 47 48 O O O O 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 H H H H -0.280634 -0.280359 -0.276012 -0.276307 0.144923 0.145906 0.352411 0.351190 -0.298071 -0.298444 -0.375911 -0.374921 -0.365745 -0.364780 -0.238063 -0.237671 -0.251297 -0.251762 -0.232968 -0.233195 -0.687556 -0.687279 -0.243766 -0.243395 0.219144 0.215170 0.219044 0.215200 0.278578 0.278188 0.266658 0.266706 0.215812 0.225209 0.215119 0.224963 0.226779 0.226740 0.221918 0.221932 0.206764 0.229633 0.221814 0.206705 0.229552 0.222089 0.225038 0.224950 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.280634 -0.280359 -0.276012 -0.276307 0.144923 0.145906 0.352411 0.351190 0.136243 0.135800 -0.097332 -0.096733 -0.099087 -0.098074 0.202958 0.202411 -0.024518 -0.025022 -0.011050 -0.011263 -0.029346 -0.028933 -0.018728 -0.018445 0.00000 -1.46745910e-03 1.86467976e-02 -4.01496879e-01 2.08775482e+02 3.39433240e+01 2.12806120e+02 1.62781991e+00 -1.38070124e+00 2.39919245e+02 -12.5867 -9.2430 -3.4438 -0.0008 -0.0007 -0.0004 21.4357 23.3980 42.9513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8218 23.1962 42.9404 51.8151 55.8544 66.8592 82.1350 97.6296 126.6997 139.3547 145.3152 150.3996 202.2173 208.8147 235.3456 243.9549 246.8136 255.9608 265.5613 293.4290 299.0014 313.4122 319.9007 346.3395 360.0623 394.6257 408.3131 413.5257 449.0594 492.2028 509.1364 516.7522 539.7185 615.6102 615.7878 627.9748 637.6906 676.9327 691.0163 706.4812 708.6929 748.2534 759.7179 803.8674 804.4489 806.6798 850.9153 852.1180 859.7500 861.2921 877.4356 890.3037 914.3711 935.7086 944.8999 962.8502 980.6869 986.6309 989.3891 990.8538 991.4718 996.0073 996.9111 1008.0454 1018.7801 1030.8083 1033.0971 1034.2994 1044.8077 1054.6646 1063.6398 1083.9954 1085.1163 1094.7062 1112.7879 1128.0998 1137.8048 1139.4640 1169.8945 1170.0493 1182.9211 1185.0818 1214.8058 1226.2591 1245.3999 1247.2406 1252.0774 1257.6067 1312.6682 1314.7652 1347.6547 1354.8633 1358.3295 1364.6960 1382.4526 1382.7011 1392.9530 1393.8173 1433.9874 1434.2429 1441.6576 1443.3125 1458.1571 1459.0953 1478.1657 1480.2605 1480.4929 1480.8226 1499.7948 1502.0470 1591.4322 1592.0230 1612.1264 1612.7871 2981.5125 2982.5810 2990.9091 2991.0896 2995.4898 2999.4307 3035.0085 3036.1675 3080.8348 3087.4974 3087.9629 3088.1471 3097.2294 3097.3960 3120.6866 3120.8757 3132.5078 3132.8467 3147.4336 3147.7656 3159.8968 3160.1718 3183.8656 3183.9109 2.4935 2.2953 4.2563 3.9206 4.5371 3.8806 3.6211 3.5068 2.1104 2.2918 3.3749 3.5554 3.0236 2.5559 1.6740 2.8461 2.3371 2.6365 4.3418 3.1517 3.2215 3.4428 5.1557 5.1050 3.8129 7.0130 2.8786 2.9260 4.8379 4.4992 3.9234 4.6420 2.6785 6.4080 6.4027 6.1472 4.3500 5.6797 5.3659 1.8977 1.8974 1.9372 1.7754 1.2625 1.1003 2.3348 4.2820 2.9938 1.2506 1.2546 3.2074 3.2477 2.9721 1.6616 1.7054 5.1041 2.4363 1.4233 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