Gaussian 09 GINC-KIMIK2063 CBGUSER 000236209 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29528.inp" -scrdir="/scratch/" chk=000236209.chk nprocshared=4 mem=3GB #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 000236209 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 3 30 9 23 4 5 6 7 9 25 8 26 27 10 11 13 14 12 28 29 15 16 31 17 32 33 34 35 18 36 19 37 21 38 20 39 20 40 22 41 22 42 43 24 44 45 24 46 47 1.4321 0.9932 1.3613 1.3601 1.5719 1.5464 1.5259 1.5166 1.5164 1.1256 1.5347 1.1079 1.1043 1.4028 1.4016 1.4033 1.4025 1.5259 1.1085 1.1105 1.4134 1.3975 1.0877 1.3976 1.0938 1.0958 1.0961 1.0954 1.3978 1.0874 1.3966 1.093 1.394 1.0876 1.3986 1.0879 1.3981 1.0883 1.3981 1.0882 1.3988 1.0885 1.0877 1.4 1.0904 1.0875 1.4011 1.0964 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 1 1 1 4 4 5 3 3 3 7 7 9 3 3 3 8 8 26 3 3 10 4 4 13 5 5 5 12 12 28 2 2 4 6 6 16 6 6 17 8 8 8 33 33 34 7 7 18 7 7 19 9 9 21 10 10 20 11 11 20 13 13 22 14 14 22 16 16 17 15 15 24 18 18 19 2 2 24 21 21 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 30 23 4 5 6 5 6 6 7 9 25 9 25 25 8 26 27 26 27 27 10 11 11 13 14 14 12 28 29 28 29 29 4 15 15 16 31 31 17 32 32 33 34 35 34 35 35 18 36 36 19 37 37 21 38 38 20 39 39 20 40 40 22 41 41 22 42 42 17 43 43 24 44 44 19 45 45 24 46 46 23 47 47 110.4813 118.7601 111.2862 108.8831 105.1197 110.3373 108.7288 112.3976 112.0955 115.754 105.0497 107.9743 108.493 107.133 111.4893 109.5048 110.5865 109.2218 110.0885 105.7803 120.3109 120.0884 119.5988 119.4106 120.9374 119.6485 111.8254 109.8887 109.1449 110.0206 110.2741 105.4905 119.2628 121.4755 119.2473 120.0779 120.3989 119.5218 120.1572 119.3155 120.5273 111.6933 110.9524 111.7348 107.3195 107.5184 107.3928 120.0157 120.4043 119.5769 120.0928 119.4418 120.4538 119.0999 120.308 120.5855 120.1991 119.8494 119.9514 120.1548 119.7845 120.0605 120.2345 119.7908 119.9743 120.2177 119.7776 120.0045 119.812 120.0768 120.1112 119.5837 120.2436 120.1726 119.7898 120.107 120.1027 122.7258 115.747 121.5271 118.3549 120.9233 120.7215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 30 30 30 23 23 9 9 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 9 9 25 25 3 3 7 7 25 25 3 3 3 26 26 26 27 27 27 3 3 11 11 3 3 10 10 4 4 14 14 4 4 13 13 5 5 5 28 28 28 29 29 29 2 2 4 4 6 6 31 31 6 6 32 32 7 7 36 36 7 7 37 37 9 9 38 38 10 10 39 39 11 11 40 40 13 13 41 41 14 14 42 42 15 15 44 44 2 2 46 46 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 3 3 3 9 9 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 4 5 6 4 15 24 46 7 9 25 7 9 25 7 9 25 8 26 27 8 26 27 8 26 27 10 11 10 11 10 11 13 14 13 14 13 14 2 15 2 15 2 15 12 28 29 12 28 29 12 28 29 16 31 16 31 17 32 17 32 18 36 18 36 19 37 19 37 33 34 35 33 34 35 33 34 35 21 38 21 38 20 39 20 39 20 40 20 40 22 41 22 41 22 42 22 42 24 44 24 44 17 43 17 43 16 43 16 43 19 45 19 45 18 45 18 45 23 47 23 47 21 47 21 47 -62.7294 59.1054 179.74 -178.5454 0.0637 -0.053 179.8822 -60.6413 63.8048 -178.2639 178.3724 -57.1815 60.7498 54.679 179.1251 -62.9436 59.3379 -61.6471 -177.8295 -178.2528 60.7622 -55.4202 -56.7105 -177.6955 66.1221 -169.104 11.3919 71.6424 -107.8617 -50.8132 129.6827 -120.0576 60.6268 111.2812 -68.0345 -4.509 176.1754 -31.1524 150.2071 95.4013 -83.2392 -147.9218 33.4378 -173.0411 64.4746 -50.7546 -51.891 -174.3754 70.3955 63.8418 -58.6426 -173.8717 -179.5838 0.8494 -0.0773 -179.6441 179.6699 -0.2707 0.1623 -179.7783 -179.0866 1.5603 0.2379 -179.1151 179.0853 -2.1463 -0.2288 178.5397 60.8063 -179.4974 -59.6804 -176.7846 -57.0883 62.7286 -60.8318 58.8645 178.6814 -0.0926 -179.1605 178.5167 -0.5512 -0.014 -179.9636 179.5565 -0.393 -0.1561 -179.983 179.7837 -0.0432 0.0163 -179.7759 179.3747 -0.4175 -0.0348 179.7968 -178.7907 1.0409 0.108 -179.7752 179.1733 -0.71 0.021 179.9749 179.9705 -0.0756 0.064 -179.8898 179.8904 -0.0634 -0.2802 179.9822 179.5117 -0.2259 0.2895 -179.9729 -179.5417 0.1959 -0.0965 -179.9095 179.7868 -0.0261 0.0698 179.8832 -179.8617 -0.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16318 LenP2D= 51515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.90D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00278 0.00307 0.00418 0.00475 0.00624 0.00834 0.01451 0.01479 0.01698 0.01980 0.02013 0.02036 0.02062 0.02081 0.02082 0.02089 0.02094 0.02103 0.02106 0.02107 0.02110 0.02111 0.02113 0.02115 0.02116 0.02117 0.02119 0.02123 0.02132 0.02142 0.02177 0.02211 0.03362 0.03542 0.03573 0.04739 0.04819 0.05163 0.05514 0.05526 0.05671 0.05877 0.06609 0.07705 0.08182 0.08283 0.08947 0.12157 0.12270 0.15573 0.15779 0.15859 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16032 0.16065 0.17085 0.17290 0.19570 0.21246 0.21890 0.21923 0.21998 0.22003 0.22013 0.22023 0.22398 0.22813 0.23411 0.23514 0.23780 0.23988 0.26227 0.26867 0.27688 0.28442 0.29093 0.29588 0.29980 0.30864 0.31288 0.32199 0.32627 0.32790 0.32949 0.33412 0.34081 0.34099 0.34149 0.34178 0.34444 0.34736 0.34836 0.34978 0.34994 0.35023 0.35041 0.35065 0.35079 0.35101 0.35122 0.35134 0.35220 0.40068 0.41059 0.41624 0.41705 0.41737 0.42149 0.43237 0.44182 0.44572 0.45290 0.45470 0.45585 0.45634 0.45817 0.45954 0.46017 0.46140 0.46192 0.51325 0.52197 0.56699 RFO step: Lambda=-8.62943646D-08. 1 2 0.00077929 0.00000042 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.76853 1.92450 2.59860 2.57480 3.01685 2.95456 2.90166 2.90446 2.88984 2.09167 2.91764 2.09446 2.09721 2.68102 2.67299 2.67962 2.68138 2.91710 2.09134 2.09017 2.67835 2.66853 2.07417 2.67065 2.06556 2.09208 2.08952 2.09246 2.66911 2.07326 2.66919 2.06679 2.66579 2.06878 2.67328 2.07191 2.67132 2.07170 2.67083 2.07107 2.67221 2.07157 2.07145 2.67312 2.06958 2.07112 2.66591 2.06993 2.06730 1.82699 2.08351 1.91089 1.90755 1.88534 1.91158 1.90742 1.94074 1.97770 1.96368 1.85254 1.92511 1.86885 1.86859 1.98041 1.89269 1.91830 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0.00001 0.00006 -0.00009 -0.00005 0.00006 0.00008 0.00003 0.00005 0.00007 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00007 0.00012 0.00010 -0.00014 0.00008 -0.00016 -0.00016 0.00008 -0.00020 0.00004 0.00008 0.00003 0.00006 0.00001 -0.00017 -0.00012 0.00009 0.00014 2.76847 1.92455 2.59857 2.57480 3.01699 2.95428 2.90151 2.90426 2.88987 2.09175 2.91759 2.09447 2.09720 2.68096 2.67297 2.67957 2.68134 2.91708 2.09134 2.09016 2.67832 2.66847 2.07414 2.67059 2.06554 2.09204 2.08945 2.09241 2.66901 2.07322 2.66915 2.06677 2.66574 2.06876 2.67322 2.07188 2.67125 2.07167 2.67079 2.07104 2.67213 2.07153 2.07141 2.67306 2.06955 2.07108 2.66587 2.06994 2.06728 1.82684 2.08346 1.91086 1.90746 1.88548 1.91145 1.90746 1.94081 1.97766 1.96375 1.85240 1.92517 1.86895 1.86854 1.98021 1.89279 1.91824 1.89814 1.90961 1.86089 2.10890 2.10095 2.07330 2.08501 2.12823 2.06995 1.95783 1.91223 1.89165 1.91492 1.92473 1.85976 2.05625 2.10772 2.11865 2.10779 2.09953 2.07583 2.10413 2.05873 2.12032 1.94009 1.94150 1.94258 1.87972 1.87767 1.87931 2.11147 2.08426 2.08730 2.10318 2.09090 2.08910 2.08871 2.08510 2.10933 2.09643 2.09153 2.09521 2.10136 2.08860 2.09322 2.09503 2.09136 2.09679 2.10257 2.08812 2.09249 2.08334 2.09838 2.10147 2.07992 2.10069 2.10257 2.08416 2.09915 2.09987 2.14372 2.02579 2.11368 2.06280 2.12063 2.09976 -0.78514 1.30846 -2.86078 -3.10323 0.00282 0.00426 -3.13686 -1.15849 1.04044 3.07855 3.03354 -1.05072 0.98740 0.90349 3.10241 -1.14265 1.04333 -1.06760 -3.09567 3.13657 1.02564 -1.00243 -1.03667 3.13559 1.10752 -3.00990 0.14076 1.19549 -1.93704 -0.91680 2.23385 -1.83778 1.30266 2.22609 -0.91665 0.19865 -2.94409 -0.69172 2.48566 1.53530 -1.57051 -2.72019 0.45718 -3.04137 1.11068 -0.91213 -0.93345 -3.06460 1.19578 1.09289 -1.03826 -3.06106 -3.13011 0.02018 0.00256 -3.13034 3.13203 -0.00992 -0.00068 3.14055 3.13366 0.01110 -0.00682 -3.12938 -3.13358 0.00322 0.00687 -3.13952 1.04779 -3.14076 -1.04497 -3.10579 -1.01115 1.08464 -1.06247 1.03217 3.12796 -0.00708 -3.13848 3.09769 -0.03372 -0.00219 -3.13968 3.13082 -0.00667 -0.00158 -3.14124 3.14039 0.00073 0.00358 -3.13375 3.12610 -0.01123 -0.00372 3.13552 -3.14053 -0.00129 0.00431 -3.13794 3.13557 -0.00668 -0.00009 -3.14013 3.13739 -0.00265 0.00196 -3.14119 -3.14157 -0.00154 -0.00027 3.14128 3.13705 -0.00459 0.00035 -3.14120 -3.13889 0.00275 0.00236 -3.14082 -3.13858 0.00143 -0.00685 3.13631 3.13425 -0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.004254 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 3 30 9 23 4 5 6 7 9 25 8 26 27 10 11 13 14 12 28 29 15 16 31 17 32 33 34 35 18 36 19 37 21 38 20 39 20 40 22 41 22 42 43 24 44 45 24 46 47 1.465 1.0184 1.3751 1.3625 1.5964 1.5635 1.5355 1.537 1.5292 1.1069 1.5439 1.1083 1.1098 1.4187 1.4145 1.418 1.4189 1.5437 1.1067 1.1061 1.4173 1.4121 1.0976 1.4132 1.093 1.1071 1.1057 1.1073 1.4124 1.0971 1.4125 1.0937 1.4107 1.0948 1.4146 1.0964 1.4136 1.0963 1.4133 1.096 1.4141 1.0962 1.0962 1.4146 1.0952 1.096 1.4107 1.0954 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 1 1 1 4 4 5 3 3 3 7 7 9 3 3 3 8 8 26 3 3 10 4 4 13 5 5 5 12 12 28 2 2 4 6 6 16 6 6 17 8 8 8 33 33 34 7 7 18 7 7 19 9 9 21 10 10 20 11 11 20 13 13 22 14 14 22 16 16 17 15 15 24 18 18 19 2 2 24 21 21 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 30 23 4 5 6 5 6 6 7 9 25 9 25 25 8 26 27 26 27 27 10 11 11 13 14 14 12 28 29 28 29 29 4 15 15 16 31 31 17 32 32 33 34 35 34 35 35 18 36 36 19 37 37 21 38 38 20 39 39 20 40 40 22 41 41 22 42 42 17 43 43 24 44 44 19 45 45 24 46 46 23 47 47 104.6791 119.3761 109.4857 109.2948 108.0219 109.5255 109.2871 111.1962 113.314 112.5107 106.1428 110.3005 107.077 107.0622 113.4692 108.4434 109.9102 108.7505 109.4097 106.6188 120.8347 120.3717 118.7916 119.4581 121.9453 118.5965 112.1799 109.5625 108.3834 109.716 110.2791 106.553 117.8068 120.7624 121.398 120.7679 120.2937 118.9364 120.5583 117.9568 121.4849 111.161 111.2424 111.3019 107.6975 107.581 107.6749 120.9807 119.4206 119.5899 120.5046 119.7978 119.697 119.6732 119.4706 120.8536 120.1161 119.8369 120.0466 120.399 119.6692 119.9317 120.0353 119.8261 120.1382 120.4694 119.6413 119.8892 119.3668 120.2289 120.4042 119.173 120.3601 120.4668 119.4124 120.2744 120.3132 122.8257 116.0679 121.1064 118.1879 121.5015 120.3105 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 30 30 30 23 23 9 9 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 9 9 25 25 3 3 7 7 25 25 3 3 3 26 26 26 27 27 27 3 3 11 11 3 3 10 10 4 4 14 14 4 4 13 13 5 5 5 28 28 28 29 29 29 2 2 4 4 6 6 31 31 6 6 32 32 7 7 36 36 7 7 37 37 9 9 38 38 10 10 39 39 11 11 40 40 13 13 41 41 14 14 42 42 15 15 44 44 2 2 46 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 3 3 3 9 9 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 4 5 6 4 15 24 46 7 9 25 7 9 25 7 9 25 8 26 27 8 26 27 8 26 27 10 11 10 11 10 11 13 14 13 14 13 14 2 15 2 15 2 15 12 28 29 12 28 29 12 28 29 16 31 16 31 17 32 17 32 18 36 18 36 19 37 19 37 33 34 35 33 34 35 33 34 35 21 38 21 38 20 39 20 39 20 40 20 40 22 41 22 41 22 42 22 42 24 44 24 44 17 43 17 43 16 43 16 43 19 45 19 45 18 45 18 45 23 47 23 47 21 47 21 -44.9993 74.9682 -163.9177 -177.7842 0.1585 0.2385 -179.7209 -66.3583 59.6251 176.4074 173.8156 -60.201 56.5813 51.7743 177.7577 -65.46 59.749 -61.1955 -177.3917 179.692 58.7475 -57.4487 -59.4171 179.6384 63.4422 -172.477 8.0453 68.4784 -110.9994 -52.5526 127.9697 -105.362 74.5558 127.4864 -52.5958 11.3244 -168.7578 -39.6484 142.4227 87.9476 -89.9813 -155.8811 26.19 -174.2406 63.6523 -52.2417 -53.4691 -175.5761 68.5299 62.6246 -59.4824 -175.3764 -179.3456 1.1611 0.1403 -179.3531 179.454 -0.5684 -0.0344 179.9433 179.5443 0.6307 -0.3763 -179.2898 -179.536 0.1834 0.3825 -179.8981 60.0198 -179.9665 -59.8864 -177.9606 -57.9469 62.1332 -60.892 59.1218 179.2018 -0.398 -179.8162 177.4701 -1.9481 -0.1194 -179.8877 179.3807 -0.3876 -0.0928 -179.9763 179.9304 0.0468 0.1988 -179.5579 179.1105 -0.6461 -0.214 179.6489 -179.9337 -0.0708 0.2435 -179.7956 179.6535 -0.3856 -0.0089 -179.9168 179.7588 -0.149 0.1143 -179.9781 -180.0025 -0.0948 -0.0211 179.9902 179.7348 -0.2539 0.0292 -179.982 -179.8333 0.1555 0.1305 -179.9575 -179.8304 0.0816 -0.3831 179.7038 179.5743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856026 0.000000 1.432060 2.957069 0.000000 2.481101 2.484130 1.571853 0.000000 2.423965 3.251894 1.546409 2.559626 0.000000 2.349264 4.424109 1.525879 2.517790 2.553014 0.000000 3.000646 3.291771 2.562066 1.516598 3.915591 2.940008 0.000000 2.918420 4.443720 2.546632 3.932842 1.534665 3.009002 5.106973 0.000000 3.098853 1.361323 2.615652 1.516422 3.079635 3.911870 2.453365 4.524907 0.000000 3.669411 5.345073 2.541022 3.169674 3.048377 1.402811 3.680449 3.477707 4.587766 0.000000 2.620274 5.162476 2.537201 3.502162 3.697224 1.401649 3.419743 3.811521 4.840809 2.423809 0.000000 4.273568 5.216615 3.904343 5.092676 2.534689 4.467731 6.415572 1.525864 5.401040 4.704126 5.321481 0.000000 4.295112 4.524847 3.636205 2.521807 4.896347 3.596418 1.403296 6.098300 3.464581 3.902684 4.047637 7.389351 0.000000 2.898696 3.411629 3.138784 2.540457 4.581466 3.556170 1.402461 5.571381 3.090244 4.607083 3.560251 6.933370 2.425542 0.000000 4.501656 2.420759 3.860968 2.528141 4.143453 5.008720 3.215349 5.655193 1.413377 5.417978 6.022406 6.357863 3.776093 4.009765 0.000000 4.762380 6.672068 3.826134 4.429493 4.376258 2.426063 4.631592 4.532840 5.901215 1.397465 2.795512 5.707577 4.578055 5.456101 6.685848 0.000000 4.011915 6.527536 3.824098 4.673755 4.849862 2.426106 4.429053 4.792777 6.100504 2.796656 1.397562 6.224670 4.703756 4.609403 7.184511 2.419763 0.000000 5.217404 5.550396 4.806300 3.809867 6.178122 4.603654 2.426026 7.289847 4.629319 4.956622 4.695056 8.648876 1.397815 2.796317 4.881303 5.365251 5.126933 0.000000 4.146579 4.689037 4.442036 3.821540 5.931395 4.571683 2.425227 6.855311 4.356286 5.526349 4.282559 8.262685 2.796945 1.396639 5.063271 6.129313 5.040374 2.419625 0.000000 4.901591 7.181649 4.329905 5.054342 5.127546 2.804047 4.951141 5.099840 6.553119 2.423917 2.423019 6.396111 4.942453 5.459905 7.474478 1.398632 1.398122 5.446659 5.918712 0.000000 5.421330 2.802707 4.993316 3.804985 5.095502 6.271212 4.431724 6.536210 2.420190 6.746978 7.244060 7.044237 5.031271 4.973969 1.394013 8.045154 8.466514 5.997378 5.949024 8.823111 0.000000 5.161216 5.620717 5.137672 4.320242 6.619698 5.021866 2.803824 7.622692 4.994086 5.680208 4.802813 9.039118 2.424224 2.423547 5.434135 6.093821 5.288894 1.398140 1.398769 5.917269 6.404479 0.000000 4.123583 1.360128 4.293016 3.731819 4.365947 5.776334 4.446790 5.492408 2.341986 6.649112 6.510786 6.011105 5.575471 4.470654 2.753744 7.994749 7.880822 6.517298 5.603246 8.538800 2.405490 6.531154 0.000000 5.277323 2.423539 5.180089 4.288807 5.198605 6.608532 4.952962 6.474684 2.772624 7.294609 7.466420 6.895780 5.827812 5.179806 2.414615 8.640295 8.786268 6.749250 6.199218 9.311099 1.400022 6.913898 1.401104 0.000000 3.397806 3.324103 2.157894 1.125599 2.740682 2.717063 2.156381 4.148231 2.138264 2.828825 3.916758 5.178316 2.568989 3.446904 2.628351 4.066874 4.886230 3.965463 4.581216 4.949680 3.995290 4.790001 4.440739 4.749418 0.000000 2.691831 2.589364 2.182394 2.797092 1.107885 3.501949 4.213080 2.168439 2.725343 4.094864 4.561215 2.712262 5.306522 4.764535 3.736763 5.451250 5.809168 6.587143 6.159077 6.183589 4.438538 6.951543 3.494547 4.346283 3.122607 0.000000 3.384615 3.844163 2.193600 2.768913 1.104327 2.865164 4.183432 2.176912 3.341437 2.842076 4.194349 2.818409 4.905743 5.115968 4.096000 4.156583 5.174660 6.260886 6.425651 5.162319 5.112113 6.917725 4.876530 5.457637 2.483133 1.764196 0.000000 3.355474 5.253880 2.829539 4.256367 2.177518 2.689379 5.277470 1.108547 5.141061 2.886930 3.399554 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0.52029 0.25181 0.51667 0.24058 0.51660 0.24574 3.2172 0.0316 2.2194 3.9086 -126.0678 -142.0363 -131.8228 6.2663 -0.6717 1.1482 7.2412 -8.7274 1.4861 6.2663 -0.6717 1.1482 80.1616 -62.5519 5.5333 -1.9192 2.9186 12.2298 12.7796 -18.9857 -10.0690 -12.5646 -4552.9809 -3931.9977 -957.9561 163.0994 -50.0739 16.5878 42.1136 -87.7254 50.3426 -1628.6603 -949.0789 -802.2223 0.4134 -55.9036 -2.3274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674559 0.000000 1.465044 2.937892 0.000000 2.501073 2.488268 1.596449 0.000000 2.470748 3.351300 1.563488 2.581012 0.000000 2.428176 4.396872 1.535493 2.554554 2.557001 0.000000 3.096914 3.277686 2.617850 1.536974 3.967049 2.985914 0.000000 3.005544 4.495219 2.598268 3.985731 1.543947 3.076425 5.209234 0.000000 3.010370 1.375118 2.599345 1.529240 3.067958 3.926754 2.516302 4.502512 0.000000 3.763820 5.372855 2.569776 3.192467 3.073590 1.418737 3.662957 3.583638 4.620898 0.000000 2.715609 5.104310 2.560235 3.577013 3.705789 1.414487 3.538519 3.862933 4.880644 2.438570 0.000000 4.382946 5.342466 3.967171 5.139567 2.562450 4.534100 6.510872 1.543661 5.382093 4.793135 5.383755 0.000000 4.312244 4.621135 3.584376 2.552766 4.842891 3.444920 1.417993 6.060303 3.658064 3.648619 3.956893 7.348627 0.000000 3.175247 3.287638 3.344076 2.585237 4.778116 3.798239 1.418925 5.866853 3.058046 4.763041 3.920375 7.218444 2.439286 0.000000 4.418183 2.427650 3.841155 2.570165 4.035239 5.059514 3.374211 5.529469 1.417323 5.480680 6.126422 6.172444 4.178779 4.011268 0.000000 4.881318 6.700140 3.870918 4.474841 4.411190 2.461030 4.631756 4.649958 5.957451 1.412124 2.822502 5.807277 4.304761 5.638625 6.794676 0.000000 4.125186 6.486532 3.863238 4.756845 4.871898 2.455747 4.533982 4.866502 6.161429 2.816425 1.413245 6.302169 4.569524 4.946890 7.326484 2.441476 0.000000 5.290305 5.652116 4.799042 3.861811 6.165006 4.494953 2.463243 7.299298 4.833639 4.723502 4.644440 8.654196 1.412431 2.824421 5.305800 5.079336 5.006385 0.000000 4.409019 4.622195 4.619214 3.879900 6.111987 4.768447 2.458276 7.137433 4.393678 5.627226 4.610283 8.542234 2.814766 1.412474 5.172274 6.248656 5.350649 2.441332 0.000000 5.031815 7.183431 4.383150 5.130357 5.165733 2.847701 5.008712 5.207218 6.625590 2.449480 2.453026 6.494972 4.729429 5.722665 7.622745 1.414639 1.413600 5.216788 6.129957 0.000000 5.297852 2.819380 4.975483 3.858081 5.011600 6.317377 4.583786 6.397408 2.445077 6.825538 7.324569 6.850075 5.458494 4.932889 1.410674 8.165620 8.588159 6.465708 6.026062 8.966698 0.000000 5.335127 5.657546 5.228922 4.386458 6.711739 5.069766 2.849781 7.777193 5.136801 5.618015 4.941404 9.192260 2.447627 2.453629 5.732700 6.010626 5.383562 1.413343 1.414071 5.905512 6.718100 0.000000 3.909937 1.362527 4.260737 3.748259 4.428217 5.746241 4.462820 5.481987 2.363391 6.686026 6.442127 6.074233 5.756663 4.320223 2.768594 8.034505 7.832708 6.709679 5.523282 8.544240 2.424132 6.615227 0.000000 5.097223 2.435287 5.154473 4.329956 5.185605 6.617593 5.042976 6.383529 2.801852 7.360457 7.468566 6.811485 6.153842 5.070292 2.436462 8.728167 8.820115 7.105616 6.188052 9.387974 1.414554 7.124912 1.410739 0.000000 3.419799 3.343046 2.180915 1.106863 2.732256 2.786692 2.141632 4.186505 2.134715 2.896768 4.021149 5.186373 2.575344 3.448884 2.646958 4.163601 5.011970 3.984131 4.594919 5.077373 4.041114 4.814849 4.475562 4.800547 0.000000 2.714401 2.724107 2.183889 2.778340 1.108342 3.501835 4.245547 2.170790 2.661067 4.104585 4.579713 2.742976 5.281991 4.915281 3.517806 5.475792 5.839853 6.606580 6.314860 6.221848 4.252701 7.051697 3.575209 4.284518 3.045201 0.000000 3.430260 4.015923 2.204076 2.790854 1.109798 2.834708 4.199227 2.180427 3.385377 2.816579 4.169150 2.826749 4.808259 5.255282 4.044689 4.135383 5.152393 6.189203 6.540762 5.147035 5.115248 6.945153 5.043139 5.556588 2.479217 1.778668 0.000000 3.430765 5.287648 2.872973 4.322743 2.180085 2.755497 5.377551 1.106687 5.142713 3.022369 3.423327 2.181811 6.028010 6.113081 6.182503 3.848869 4.168558 7.203247 7.272729 4.357898 7.189993 7.762806 6.388921 7.288553 4.408652 3.086704 2.507594 0.000000 2.589132 4.343774 2.764492 4.244559 2.164323 3.325949 5.316357 1.106069 4.656127 4.171120 3.771288 2.188566 6.316475 5.711448 5.833105 5.179447 4.860633 7.456495 6.948978 5.478182 6.601559 7.738328 5.287462 6.369592 4.700560 2.540669 3.082574 1.773591 0.000000 1.018403 1.759210 1.984858 2.495331 2.722216 3.270922 3.182913 3.465166 2.446999 4.512978 3.687905 4.630830 4.542864 3.112854 3.829859 5.726073 5.099686 5.532311 4.429713 5.974065 4.516687 5.491140 2.917354 4.161742 3.497395 2.545389 3.680783 4.116360 3.051029 0.000000 4.181221 5.313207 2.784325 3.126197 2.872028 2.188280 3.883302 3.598956 4.399887 1.097604 3.438932 4.557229 3.844474 5.145868 5.032178 2.167645 3.913881 5.066613 6.111700 3.436448 6.367664 6.086272 6.540052 7.039170 2.504256 3.811826 2.241300 3.196564 4.396664 4.757487 0.000000 2.272931 4.774769 2.727063 3.755459 3.951289 2.155263 3.635563 4.056748 4.831297 3.419381 1.093045 5.588068 4.327336 3.630704 6.178179 3.915322 2.192159 4.915171 4.310709 3.451860 7.247355 4.911848 6.046044 7.197134 4.451042 4.640334 4.644621 3.833645 3.672839 3.207680 4.330338 0.000000 4.507766 4.975191 4.258647 5.258577 2.831308 5.131845 6.688633 2.200534 5.180009 5.533768 6.005466 1.107082 7.655718 7.299453 5.879955 6.669314 7.064491 8.977177 8.673531 7.363895 6.346715 9.435013 5.485996 6.170025 5.390739 2.554813 3.212218 3.109342 2.552166 4.513917 5.240713 6.069436 0.000000 5.040062 6.254409 4.789277 6.094214 3.526970 5.170466 7.390750 2.200536 6.394920 5.431270 5.819906 1.105724 8.219408 8.027823 7.246752 6.271740 6.609263 9.478253 9.310977 6.819703 7.902872 9.976456 6.967772 7.779923 6.183829 3.769441 3.833492 2.525726 2.541444 5.371160 5.316491 5.988048 1.786759 0.000000 5.035727 5.809846 4.320313 5.307407 2.832500 4.772398 6.723806 2.202467 5.608161 4.714310 5.788484 1.107282 7.403290 7.607762 6.210237 5.685451 6.602614 8.752674 8.924907 6.565107 6.942382 9.442509 6.547775 7.105121 5.119471 3.089194 2.645803 2.554194 3.115550 5.289328 4.265042 6.166266 1.786688 1.786662 0.000000 4.747937 5.070633 3.717553 2.739662 4.725438 3.445197 2.177788 5.953941 3.928409 3.223581 4.204845 7.133639 1.097121 3.434404 4.270687 3.837794 4.693276 2.174624 3.911805 4.538722 5.629496 3.438859 6.209935 6.491709 2.304032 5.249435 4.444767 5.840961 6.394032 5.033866 3.199941 4.795072 7.512723 8.022236 7.029281 0.000000 2.732587 2.636596 3.306332 2.798282 4.617113 4.064556 2.179887 5.611232 2.874653 5.213448 4.156592 6.904820 3.433615 1.093699 3.971206 6.201482 5.342894 3.918090 2.172996 6.262008 4.681980 3.440926 3.576247 4.522683 3.834496 4.580548 5.278046 6.009648 5.298708 2.430954 5.582026 3.637027 6.863282 7.681927 7.418599 4.342484 0.000000 5.014156 3.410093 4.168538 2.775319 4.356872 5.150886 3.465052 5.893259 2.175777 5.300856 6.304380 6.525095 3.902230 4.365186 1.094751 6.531963 7.371079 5.040154 5.404426 7.476538 2.184605 5.697734 3.862897 3.437243 2.431353 4.037283 4.099219 6.409118 6.352260 4.595436 4.727415 6.526590 6.357267 7.618250 6.394381 3.764911 4.577644 0.000000 5.871924 7.512779 4.745108 5.204590 5.091078 3.451091 5.403645 5.334943 6.652880 2.176428 3.918890 6.307167 4.892512 6.515993 7.331083 1.096410 3.437391 5.634829 7.089437 2.180946 8.714592 6.707650 8.816111 9.397241 4.694704 6.140583 4.607126 4.501771 5.997015 6.670170 2.488715 5.011650 7.207614 6.758143 6.006264 4.226807 7.138660 6.930204 0.000000 4.729387 7.171839 4.734794 5.632075 5.792356 3.444910 5.252673 5.670897 6.975881 3.912708 2.175534 7.105542 5.300644 5.422888 8.192170 3.436682 1.096298 5.514374 5.629509 2.178683 9.409964 5.677891 8.487311 9.549245 5.991185 6.712821 6.169070 4.985507 5.504231 5.694815 5.010176 2.526855 7.852004 7.311581 7.495113 5.553087 5.771234 8.293911 4.346237 0.000000 6.259618 6.664472 5.644670 4.728550 6.935856 5.164690 3.451951 8.049164 5.749940 5.135894 5.311717 9.375851 2.176218 3.920355 6.090519 5.261097 5.433677 1.095964 3.437433 5.411365 7.270258 2.180393 7.715024 8.023955 4.653759 7.444727 6.830322 7.855173 8.289604 6.555830 5.436909 5.715561 9.765303 10.190455 9.382702 2.499300 5.014035 5.667832 5.638250 5.919079 0.000000 4.899439 5.060824 5.374606 4.757834 6.855677 5.587506 3.447743 7.790574 5.085802 6.562555 5.261501 9.195467 3.910980 2.174481 5.884899 7.161995 5.991754 3.435889 1.096226 6.910756 6.565794 2.178591 5.806989 6.534753 5.569154 6.983428 7.394160 7.972273 7.467624 4.843867 7.099127 4.771884 9.268180 9.916427 9.671298 5.008008 2.496467 6.238802 8.048278 6.111066 4.345670 0.000000 6.092427 8.267198 5.479311 6.185858 6.225969 3.943866 5.969688 6.183109 7.693219 3.443655 3.447556 7.404764 5.543957 6.642747 8.657102 2.182700 2.183638 5.851490 6.900208 1.096165 10.015712 6.536953 9.629066 10.465526 6.085998 7.294870 6.157938 5.263111 6.451734 7.044944 4.340089 4.362953 8.323712 7.644624 7.432785 5.318589 7.229880 8.457533 2.515489 2.515386 5.883412 7.645187 0.000000 6.361435 3.914549 5.940277 4.746462 5.897479 7.222173 5.409548 7.297053 3.441471 7.597329 8.284072 7.637995 6.109564 5.818727 2.179709 8.909443 9.503187 7.062893 6.810808 9.789126 1.095175 7.381570 3.425547 2.184345 4.753305 5.148427 5.859124 8.073434 7.580063 5.604073 7.041284 8.266539 7.113069 8.706131 7.620772 6.185600 5.658128 2.525664 9.367535 10.354272 7.770256 7.360633 10.814938 0.000000 6.327385 6.671302 6.288125 5.482420 7.787153 6.039645 3.945768 8.810522 6.198776 6.547008 5.771207 10.247287 3.442368 3.447033 6.742024 6.789238 6.044576 2.181872 2.182944 6.554179 7.664259 1.095988 7.566524 8.051899 5.887533 8.138732 8.020493 8.753871 8.738004 6.493667 7.058033 5.712503 10.505494 11.005104 10.506372 4.345225 4.345540 6.683292 7.442594 6.191614 2.516150 2.513527 7.055338 8.277911 0.000000 4.176889 2.089970 4.831259 4.578015 4.979673 6.297620 5.218057 5.797038 3.332351 7.360825 6.831925 6.341949 6.575755 4.860941 3.863086 8.682065 8.238060 7.454211 5.992560 9.074638 3.430407 7.207930 1.095360 2.187843 5.399385 4.112846 5.736465 6.745839 5.413000 3.163524 7.309476 6.288324 5.676387 7.120367 6.956459 7.105917 3.947755 4.956900 9.525837 8.796788 8.499246 6.106322 10.154007 4.352680 8.110509 0.000000 6.052132 3.415170 6.201392 5.422711 6.155921 7.682382 6.093172 7.268806 3.895210 8.439950 8.503488 7.570682 7.193457 6.020387 3.440089 9.813486 9.868821 8.086174 7.060246 10.466386 2.194291 8.031251 2.178238 1.093969 5.881938 5.190706 6.536336 8.223756 7.207795 5.079330 8.102717 8.178689 6.823980 8.499490 7.881192 7.546694 5.413444 4.361585 10.479252 10.571832 8.998817 7.304168 11.546389 2.541498 8.908140 2.528759 0.000000 0.2909767 0.2247250 0.1500376 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= 273 274 275 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16272 LenP2D= 51260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 275 275 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -980.367387742715 -980.500620951990 -0.133233209275 -980.748566091643 -0.247945139653 -980.759952247579 -0.011386155936 -980.774659462345 -0.014707214766 -980.776355685255 -0.001696222910 -980.776422959508 -0.000067274254 -980.776438073842 -0.000015114333 -980.776554302220 -0.000116228378 -980.776562339399 -0.000008037179 -980.776561939288 0.000000400111 -980.776562435177 -0.000000495889 -980.776562446926 -0.000000011749 -980.776562447376 -0.000000000450 -980.776562447534 -0.000000000158 -980.776562447531 0.000000000003 -980.776562447615 -0.000000000084 -980.776562448 17 9.765522829455e+02 -6.361538349515e+03 2.363973009000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. 1.26575998e+00 1.24251480e-02 8.73167318e-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 47 8 7 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 1 1 1 0.001875134 0.000725469 -0.026662998 -0.003383338 0.002832688 -0.008547243 0.004720726 0.002195154 0.008036762 -0.005904033 0.003205945 0.011828984 -0.000928554 0.002300105 0.000579412 0.008709059 0.004144874 0.000652631 -0.001919707 0.006419382 0.007233792 -0.004252162 -0.001007657 -0.003385097 -0.003105937 0.003801379 0.004880056 0.001808902 0.000771847 0.002726327 0.003781337 -0.002790305 -0.010439222 -0.002381292 0.003687097 -0.002038184 0.000005804 -0.000782154 0.002004045 0.005840881 0.004485477 -0.009539001 -0.004361770 -0.000612092 -0.000308561 -0.003397810 0.001491209 0.009056204 -0.003734956 -0.003473546 -0.005694025 -0.002962027 -0.006720764 0.007550865 0.001140816 -0.002360462 -0.008039522 -0.010160027 -0.003237897 0.001125971 0.007144500 -0.002952827 0.009218253 -0.001503771 -0.009808529 -0.002197301 -0.000644841 0.001925079 -0.006912155 0.006524978 0.002746568 -0.005203175 0.003585414 -0.003444221 -0.009589580 -0.000221226 -0.001543066 -0.001183964 -0.001761257 0.000310998 0.002854161 0.001393895 0.000398106 0.000582859 0.000985550 0.000279872 0.002575510 0.005838588 -0.000656134 0.007902567 0.002834605 0.002987099 0.004713669 0.000256690 0.001539879 0.001817598 0.006924602 0.000989530 -0.001957444 -0.003855200 0.004508686 -0.002905788 -0.000448697 0.001228262 0.007496587 -0.001041289 0.003337567 0.005550750 0.000548292 -0.001678589 0.000765542 -0.003069931 -0.001504645 0.003522759 -0.002754003 0.000926071 0.005024656 -0.002653311 -0.002446442 -0.003835327 -0.001643016 -0.003699497 0.003741613 0.000743253 -0.001816698 -0.004817184 -0.005595442 -0.001601218 0.000991746 0.002164383 -0.000645894 0.002654992 -0.000784352 -0.005768854 -0.001076504 0.000683953 -0.000059914 0.000649257 0.004956587 0.001373063 -0.001405294 0.026662998 0.004810634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.788932322884 -980.788956788472 -0.000024465588 -980.788956575819 0.000000212654 -980.788956924499 -0.000000348681 -980.788956947602 -0.000000023103 -980.788956953575 -0.000000005973 -980.788956953765 -0.000000000189 -980.788956953795 -0.000000000031 -980.788956953855 -0.000000000060 -980.788956954 9 9.756134876513e+02 -6.320742463599e+03 2.344100767025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 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 -18.719837 -14.023215 -9.965336 -9.957537 -9.953106 -9.942307 -9.933837 -9.931386 -9.919068 -9.909856 -9.897806 -9.897451 -9.896779 -9.896709 -9.896700 -9.894241 -9.892777 -9.892725 -9.892247 -9.890351 -9.881626 -9.881564 -9.871456 -9.870124 -0.904745 -0.882366 -0.773538 -0.761452 -0.748694 -0.737040 -0.706121 -0.687054 -0.668417 -0.664647 -0.658347 -0.639441 -0.610861 -0.591798 -0.573945 -0.551374 -0.537213 -0.532707 -0.523596 -0.509769 -0.494168 -0.476378 -0.459019 -0.453950 -0.442703 -0.434591 -0.416026 -0.405179 -0.404482 -0.398980 -0.392087 -0.387195 -0.381712 -0.377134 -0.367320 -0.365667 -0.360103 -0.358714 -0.355976 -0.348774 -0.341990 -0.332382 -0.320088 -0.313891 -0.304989 -0.301626 -0.293737 -0.292697 -0.288320 -0.281025 -0.278615 -0.276415 -0.267145 -0.261246 -0.250282 -0.223444 -0.217987 -0.210568 -0.207627 -0.204407 -0.190226 -0.082177 -0.066629 -0.029345 -0.028355 -0.024379 -0.019095 0.058802 0.070112 0.086936 0.095568 0.097952 0.102328 0.104826 0.109955 0.111551 0.115350 0.120755 0.123951 0.134015 0.135943 0.137815 0.144668 0.145437 0.151123 0.153123 0.161040 0.167396 0.173506 0.176978 0.180628 0.184395 0.188808 0.191519 0.192877 0.200314 0.210189 0.213498 0.215665 0.220105 0.225662 0.227601 0.234889 0.238924 0.241505 0.245104 0.251028 0.253296 0.264343 0.268791 0.275804 0.276055 0.281227 0.286355 0.291629 0.295818 0.300605 0.307497 0.310267 0.314474 0.317410 0.324664 0.328696 0.331732 0.336676 0.341098 0.348438 0.355660 0.360042 0.362767 0.364225 0.371279 0.373007 0.377475 0.380100 0.381726 0.386046 0.392367 0.400230 0.401934 0.405176 0.408359 0.414849 0.424635 0.427819 0.432678 0.434728 0.439288 0.445429 0.453407 0.470239 0.475049 0.482233 0.492167 0.496459 0.502712 0.508591 0.510615 0.518307 0.541257 0.543181 0.557955 0.565327 0.570344 0.579622 0.587629 0.602744 0.606657 0.612119 0.624013 0.629394 0.636369 0.639319 0.645639 0.654211 0.655694 0.665083 0.689793 0.694415 0.715653 0.719357 0.725254 0.740058 0.763355 0.775836 0.784086 0.831356 0.839243 0.843515 0.859193 0.879645 0.888814 0.902735 0.907221 0.920507 0.928536 0.935046 0.942537 0.953651 0.956398 0.973962 0.978563 1.013875 1.023429 1.029551 1.046789 1.059098 1.069554 1.072296 1.087129 1.090272 1.102485 1.105974 1.118300 1.130349 1.141946 1.168678 1.182518 1.194497 1.204172 1.207539 1.219424 1.238626 1.248725 1.264667 1.290243 1.320266 1.323283 1.351966 1.378769 1.415847 1.444179 1.454581 1.496425 1.533219 1.545323 1.556531 1.842745 22.302815 22.375160 22.397392 22.488500 22.530490 22.555377 22.568631 22.576724 22.580406 22.596908 22.621889 22.645648 22.670461 22.683013 22.694394 22.703255 22.708136 22.717714 22.732746 22.746399 22.792683 22.807899 31.553443 41.622529 29.116774 22.044986 15.954859 15.955248 15.960113 15.955767 15.955287 15.953823 15.955068 15.954662 15.955581 15.955995 15.953478 15.954443 15.955974 15.955658 15.954142 15.954392 15.956171 15.955813 15.956224 15.954204 15.958154 15.957647 2.237223 2.002847 1.504815 1.504647 1.701045 1.576790 1.518599 1.526183 1.578091 1.606049 1.607555 1.587763 1.517916 1.559996 1.560334 1.538834 1.433215 1.417635 1.444849 1.373248 1.352757 1.183347 1.335297 1.037897 1.220980 1.348520 1.346683 1.231778 1.343201 1.129298 1.194391 1.270033 1.186768 1.316682 1.344051 1.304951 1.244975 1.248061 1.239138 1.293985 1.236875 1.389696 1.137080 1.069736 1.017070 1.357771 1.420258 1.360268 1.393219 1.444644 1.309007 1.351499 1.262770 1.518605 1.287122 1.726190 1.273525 1.155121 1.526979 1.312136 2.102285 1.610664 1.467085 1.381109 1.428862 1.439438 1.419398 1.692113 1.445713 1.199580 1.288770 1.142366 1.448234 1.550722 1.261112 1.231366 1.317678 1.578723 1.222437 1.245819 1.215036 1.176874 1.121692 1.191862 1.327385 1.161387 1.089162 1.398376 1.385920 1.437937 1.410698 1.289637 1.003798 1.427512 1.376203 1.113486 1.320416 1.308960 1.036130 1.500478 1.414622 1.053325 1.416698 1.409610 1.482895 1.506613 1.214901 1.495520 1.441342 1.358750 1.343307 1.392101 1.271118 1.392179 1.357125 1.672800 1.572205 1.490518 1.523425 1.663171 1.407992 1.338709 1.811411 1.603979 1.538493 1.615724 1.752725 1.574301 1.745641 1.598215 2.008724 1.729880 1.817647 1.713016 1.934650 1.589110 1.779910 1.962622 1.992504 1.754406 1.842593 1.829402 1.829557 1.921762 1.748332 1.910237 2.141481 2.158049 2.115834 1.966146 2.048646 2.241643 2.315965 2.045103 1.973034 1.906597 1.866202 1.904870 2.187411 2.059566 2.357444 2.391139 1.913845 2.287412 2.696334 2.054308 2.227647 2.004357 2.054562 2.792387 2.724124 2.181949 2.650221 2.011102 2.323689 2.276139 2.049537 2.045337 2.313831 2.257579 2.639443 2.456758 2.505778 2.194629 2.352945 2.447176 2.489602 2.569394 2.606297 2.859388 2.867289 2.691484 2.751584 2.927878 2.808473 2.981301 2.853877 2.816741 2.930744 2.905206 2.932780 2.871987 2.976835 2.936026 2.772813 2.989479 2.963295 2.898668 3.001931 2.676341 2.707538 2.686856 2.800488 2.714678 2.823333 2.634572 2.713844 2.738687 2.621027 2.718779 2.749703 2.740279 2.767043 2.786802 2.817929 2.741658 3.028190 2.859333 2.921368 2.995658 2.904036 2.927542 2.992041 3.239608 3.554845 3.238958 3.189427 5.208099 57.409093 57.405947 57.406145 57.407648 57.411800 57.408254 57.406527 57.406313 57.404973 57.407108 57.393951 57.401705 57.398406 57.393590 57.393848 57.387434 57.395528 57.405583 57.389681 57.383902 57.383342 57.386149 80.070023 105.843908 9.756134876513D+02 PT10781.900S 2017-12-16T12:17:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N 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 H H H -0.492645 -0.099443 0.182059 -0.412110 -0.475780 0.371787 0.533950 -0.360575 0.232831 -0.410579 -0.359134 -0.721250 -0.461067 -0.339545 -0.334935 -0.265748 -0.237849 -0.231076 -0.259515 -0.247059 -0.187252 -0.251675 -0.379992 -0.185393 0.221134 0.226133 0.186670 0.224904 0.222757 0.360601 0.227742 0.281371 0.210573 0.221396 0.209172 0.227039 0.252456 0.245733 0.223888 0.225526 0.223602 0.225771 0.226345 0.240874 0.227902 0.242749 0.237657 0.00000 -9.94231 -9.93384 -9.93139 -9.91907 -9.90986 -9.89781 -9.89745 -9.89678 -9.89671 -9.89670 -9.89424 -9.89278 -9.89273 -9.89225 -9.89035 -9.88163 -9.88156 -9.87146 -9.87012 -0.90475 -0.88237 -0.77354 -0.76145 -0.74869 -0.73704 -0.70612 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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 H 1S 2S 26 H 1S 2S 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 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|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|47 H 1S|2S 1.13230 0.85946 0.93570 0.93958 1.10654 1.32907 1.01435 0.30355 0.53373 0.32485 1.15965 0.83038 0.86722 0.79495 1.03023 0.87022 1.05358 0.12911 0.28237 0.15883 1.17450 0.81374 0.73188 0.60697 0.87894 0.88150 0.73110 0.03672 0.02570 -0.03967 1.17428 0.81381 0.71332 0.73501 0.85038 0.87123 0.91766 0.07627 0.05746 0.23107 1.17431 0.81407 0.72307 0.65185 0.90571 0.85456 0.89479 0.17488 0.05483 0.17143 1.17439 0.81380 0.75149 0.45987 0.88427 0.78937 0.91366 -0.12133 0.15245 -0.20857 1.17440 0.81382 0.75254 0.41497 0.80639 0.87526 0.89410 0.10178 -0.11339 -0.24423 1.17427 0.81425 0.72182 0.62034 0.90203 0.84440 0.91480 0.16931 0.02768 0.17937 1.17447 0.81384 0.76618 0.40766 0.92591 0.75026 0.85895 -0.08643 0.18362 -0.10021 1.17436 0.81401 0.74869 0.54335 0.90738 0.79986 0.91427 0.08494 0.23747 0.17720 1.17439 0.81399 0.75301 0.57286 0.90460 0.76671 0.94095 0.04136 0.19218 0.23009 1.17427 0.81435 0.72434 0.68921 0.91123 0.87720 0.90922 0.23074 0.15423 0.22147 1.17439 0.81400 0.75314 0.55794 0.79939 0.91304 0.89889 0.20769 0.08449 0.22992 1.17438 0.81397 0.75297 0.55995 0.80298 0.91690 0.89418 0.23711 0.06353 0.15780 1.17437 0.81402 0.75350 0.54568 0.91447 0.77592 0.93089 0.01946 0.22099 0.20083 1.17441 0.81412 0.75284 0.53430 0.90212 0.78426 0.91980 0.05306 0.20475 0.11875 1.17442 0.81412 0.75424 0.52903 0.90599 0.78137 0.91563 0.04812 0.23521 0.06479 1.17441 0.81413 0.75459 0.52360 0.79927 0.91228 0.89430 0.22546 0.05384 0.07724 1.17441 0.81411 0.75433 0.52885 0.79492 0.90946 0.90068 0.19399 0.01882 0.15006 1.17442 0.81416 0.75427 0.53833 0.91677 0.78484 0.90147 0.14949 0.22056 -0.00861 1.17445 0.81412 0.76090 0.51824 0.92808 0.74065 0.92461 0.05740 0.20734 0.05551 1.17442 0.81416 0.75463 0.53903 0.79349 0.92656 0.88249 0.18900 0.14418 0.03101 1.17442 0.81412 0.76955 0.49211 0.86505 0.76343 0.95392 0.15081 0.20606 0.17036 1.17439 0.81417 0.75576 0.52110 0.93905 0.77419 0.90140 0.13510 0.22617 -0.05959 0.51506 0.26702 0.51431 0.27585 0.51502 0.30811 0.51392 0.26497 0.51078 0.25857 0.45432 0.17746 0.51862 0.26231 0.50993 0.20579 0.51128 0.28226 0.51134 0.27034 0.51145 0.28436 0.51718 0.25987 0.51521 0.23782 0.51385 0.24173 0.51708 0.26412 0.51662 0.26343 0.51656 0.26190 0.51650 0.26288 0.51649 0.26148 0.51435 0.24377 0.51625 0.25937 0.51615 0.23377 0.51279 0.25083 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 O N 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 H H H -0.479129 -0.176545 0.158608 -0.440498 -0.419494 0.390593 0.524345 -0.368257 0.305757 -0.401522 -0.390123 -0.706262 -0.432881 -0.373766 -0.350124 -0.258409 -0.222923 -0.229120 -0.239625 -0.245706 -0.181300 -0.248950 -0.359854 -0.181745 0.217923 0.209842 0.176869 0.221105 0.230644 0.368217 0.219072 0.284284 0.206465 0.218325 0.204188 0.222950 0.246978 0.244417 0.218796 0.219945 0.221541 0.220617 0.222032 0.241882 0.224374 0.250082 0.236382 0.00000 1.54267757e+00 -5.79352867e-02 1.04134017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9211 -0.1473 2.6468 4.7331 -121.7248 -143.1872 -133.8321 8.0710 -2.4452 2.7872 11.1899 -10.2725 -0.9173 8.0710 -2.4452 2.7872 95.6800 -65.3982 17.1754 -3.0092 6.5701 8.4758 15.0466 -16.6375 -10.4111 -3.9130 -4589.8062 -4061.6618 -944.0210 140.3948 0.6451 -42.1741 31.0139 -27.0922 38.0427 -1662.1639 -933.4987 -839.8766 -2.2691 -49.8995 -13.3971 0 -980.788957 4.233E-9 1.681E-5 8.3193895,-7.6373681,-0.6820213,6.0005614,-1.8179807,2.072251 C01 [X(C22H23N1O1)] 1.5426776 -0.0579353 1.0413402 @ -0.000028881 0.000027603 -0.000003182 -0.000002294 -0.000001649 0.000014312 -0.000082266 0.000049216 0.000012840 0.000022648 -0.000063264 -0.000025780 0.000025710 -0.000042372 -0.000013407 0.000019592 -0.000000303 0.000005994 -0.000033736 0.000021576 0.000028222 -0.000017374 -0.000021198 -0.000015216 0.000028846 -0.000007862 -0.000051617 -0.000004356 0.000011878 -0.000015103 -0.000028601 -0.000004508 -0.000002478 0.000003276 0.000020190 0.000016439 0.000003975 -0.000023862 -0.000004288 0.000016434 0.000004626 -0.000012006 0.000008471 0.000004138 0.000005546 0.000003237 -0.000012946 -0.000016016 0.000002828 -0.000005210 0.000020336 0.000019122 0.000019368 -0.000010113 -0.000004921 -0.000006005 0.000010543 0.000012248 0.000004234 -0.000004158 0.000000151 0.000007531 -0.000006274 0.000000871 0.000022559 -0.000013173 0.000008504 0.000020139 0.000016948 -0.000015519 -0.000007859 0.000015860 -0.000009012 0.000017629 0.000025132 0.000003972 -0.000001711 0.000002300 -0.000002453 -0.000012140 0.000001403 -0.000003859 -0.000002636 0.000004723 0.000003379 0.000003348 0.000004442 0.000032589 0.000003267 0.000033416 -0.000003105 -0.000010521 -0.000005354 -0.000001160 0.000001816 0.000007120 -0.000013831 -0.000006745 0.000004570 0.000003665 -0.000021011 0.000013869 -0.000000707 -0.000007268 -0.000009990 0.000008533 -0.000001792 -0.000012217 0.000000331 -0.000005881 0.000007402 -0.000002903 0.000001507 -0.000009894 0.000004548 -0.000005403 -0.000008050 0.000006803 0.000007059 0.000003546 0.000004276 0.000001887 -0.000014583 0.000002388 0.000008937 0.000005375 0.000011906 0.000000335 0.000000151 -0.000005585 0.000001014 -0.000006645 0.000007335 0.000009502 0.000001493 0.000003934 0.000000658 0.000000285 -0.000009006 0.000002128 -0.000002724 294.2414999999998 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000236209 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30434.inp" -scrdir="/scratch/" chk=000236209-Freq.chk nprocshared=4 mem=3GB #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 000236209 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000073 0.095983 0.024666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.2392379728 286 668 286 85 85 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 47 47 47 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 0 294.2414999999998 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674559 0.000000 1.465045 2.937892 0.000000 2.501074 2.488268 1.596449 0.000000 2.470748 3.351300 1.563488 2.581012 0.000000 2.428176 4.396871 1.535493 2.554554 2.557001 0.000000 3.096914 3.277686 2.617849 1.536974 3.967049 2.985914 0.000000 3.005543 4.495219 2.598268 3.985731 1.543946 3.076425 5.209233 0.000000 3.010370 1.375118 2.599345 1.529240 3.067958 3.926754 2.516302 4.502512 0.000000 3.763821 5.372855 2.569776 3.192468 3.073589 1.418737 3.662958 3.583638 4.620898 0.000000 2.715610 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5.305800 5.079336 5.006385 0.000000 4.409019 4.622195 4.619214 3.879900 6.111987 4.768448 2.458276 7.137433 4.393678 5.627227 4.610283 8.542234 2.814766 1.412474 5.172274 6.248656 5.350649 2.441332 0.000000 5.031815 7.183430 4.383150 5.130357 5.165732 2.847701 5.008711 5.207218 6.625590 2.449479 2.453026 6.494972 4.729428 5.722665 7.622745 1.414640 1.413599 5.216788 6.129957 0.000000 5.297852 2.819380 4.975483 3.858080 5.011600 6.317377 4.583786 6.397408 2.445076 6.825538 7.324569 6.850076 5.458494 4.932889 1.410674 8.165620 8.588159 6.465708 6.026061 8.966698 0.000000 5.335127 5.657546 5.228922 4.386458 6.711739 5.069766 2.849782 7.777192 5.136802 5.618016 4.941404 9.192261 2.447628 2.453629 5.732700 6.010626 5.383562 1.413344 1.414072 5.905512 6.718100 0.000000 3.909938 1.362527 4.260737 3.748258 4.428217 5.746241 4.462821 5.481987 2.363391 6.686026 6.442127 6.074234 5.756664 4.320223 2.768594 8.034505 7.832708 6.709679 5.523282 8.544240 2.424131 6.615228 0.000000 5.097223 2.435287 5.154473 4.329956 5.185606 6.617593 5.042976 6.383529 2.801852 7.360458 7.468566 6.811485 6.153842 5.070293 2.436462 8.728168 8.820116 7.105616 6.188052 9.387974 1.414553 7.124913 1.410739 0.000000 3.419798 3.343045 2.180914 1.106862 2.732256 2.786691 2.141631 4.186504 2.134715 2.896768 4.021148 5.186373 2.575345 3.448884 2.646957 4.163601 5.011970 3.984131 4.594919 5.077373 4.041114 4.814849 4.475561 4.800547 0.000000 2.714401 2.724107 2.183889 2.778340 1.108342 3.501835 4.245547 2.170790 2.661068 4.104585 4.579713 2.742977 5.281991 4.915282 3.517806 5.475792 5.839854 6.606579 6.314860 6.221848 4.252701 7.051697 3.575209 4.284518 3.045200 0.000000 3.430260 4.015923 2.204076 2.790854 1.109798 2.834708 4.199227 2.180427 3.385377 2.816580 4.169151 2.826749 4.808259 5.255283 4.044689 4.135384 5.152393 6.189203 6.540762 5.147036 5.115248 6.945154 5.043139 5.556588 2.479217 1.778668 0.000000 3.430765 5.287648 2.872973 4.322743 2.180085 2.755496 5.377550 1.106688 5.142713 3.022369 3.423327 2.181811 6.028010 6.113081 6.182503 3.848869 4.168558 7.203246 7.272729 4.357898 7.189994 7.762807 6.388921 7.288553 4.408652 3.086704 2.507595 0.000000 2.589132 4.343774 2.764492 4.244559 2.164323 3.325949 5.316356 1.106069 4.656127 4.171119 3.771289 2.188566 6.316475 5.711449 5.833105 5.179447 4.860634 7.456495 6.948978 5.478182 6.601559 7.738328 5.287463 6.369592 4.700559 2.540669 3.082575 1.773590 0.000000 1.018403 1.759210 1.984857 2.495330 2.722216 3.270922 3.182912 3.465166 2.446999 4.512978 3.687905 4.630831 4.542863 3.112854 3.829859 5.726072 5.099686 5.532311 4.429713 5.974065 4.516687 5.491140 2.917354 4.161743 3.497394 2.545389 3.680783 4.116360 3.051029 0.000000 4.181221 5.313206 2.784325 3.126197 2.872027 2.188279 3.883301 3.598955 4.399886 1.097605 3.438932 4.557229 3.844474 5.145869 5.032177 2.167645 3.913881 5.066613 6.111700 3.436448 6.367663 6.086272 6.540051 7.039170 2.504255 3.811826 2.241301 3.196564 4.396663 4.757486 0.000000 2.272931 4.774769 2.727063 3.755459 3.951289 2.155263 3.635562 4.056749 4.831297 3.419380 1.093045 5.588069 4.327335 3.630704 6.178178 3.915323 2.192159 4.915170 4.310709 3.451860 7.247354 4.911848 6.046044 7.197134 4.451041 4.640334 4.644622 3.833645 3.672839 3.207680 4.330338 0.000000 4.507766 4.975191 4.258648 5.258578 2.831309 5.131845 6.688633 2.200535 5.180009 5.533768 6.005467 1.107083 7.655718 7.299453 5.879956 6.669315 7.064492 8.977177 8.673532 7.363896 6.346715 9.435013 5.485996 6.170025 5.390739 2.554814 3.212219 3.109342 2.552166 4.513917 5.240714 6.069436 0.000000 5.040062 6.254410 4.789278 6.094215 3.526971 5.170466 7.390750 2.200537 6.394920 5.431270 5.819907 1.105724 8.219408 8.027824 7.246753 6.271740 6.609264 9.478254 9.310977 6.819703 7.902872 9.976457 6.967772 7.779924 6.183830 3.769441 3.833493 2.525726 2.541444 5.371160 5.316492 5.988049 1.786759 0.000000 5.035727 5.809846 4.320313 5.307407 2.832500 4.772397 6.723805 2.202467 5.608161 4.714310 5.788484 1.107282 7.403289 7.607762 6.210237 5.685450 6.602614 8.752673 8.924907 6.565107 6.942382 9.442509 6.547775 7.105121 5.119471 3.089194 2.645803 2.554194 3.115550 5.289328 4.265042 6.166266 1.786689 1.786663 0.000000 4.747938 5.070633 3.717553 2.739662 4.725438 3.445197 2.177787 5.953940 3.928409 3.223581 4.204845 7.133639 1.097120 3.434404 4.270687 3.837795 4.693276 2.174623 3.911804 4.538722 5.629496 3.438858 6.209935 6.491709 2.304032 5.249435 4.444767 5.840962 6.394032 5.033865 3.199941 4.795071 7.512724 8.022236 7.029281 0.000000 2.732587 2.636596 3.306332 2.798282 4.617113 4.064556 2.179887 5.611232 2.874653 5.213448 4.156592 6.904821 3.433614 1.093699 3.971206 6.201482 5.342894 3.918090 2.172995 6.262008 4.681979 3.440926 3.576247 4.522683 3.834496 4.580548 5.278046 6.009648 5.298708 2.430953 5.582025 3.637027 6.863282 7.681927 7.418599 4.342483 0.000000 5.014156 3.410092 4.168538 2.775318 4.356871 5.150885 3.465052 5.893258 2.175776 5.300856 6.304380 6.525095 3.902230 4.365186 1.094751 6.531963 7.371079 5.040153 5.404426 7.476538 2.184605 5.697734 3.862896 3.437243 2.431353 4.037282 4.099219 6.409118 6.352260 4.595435 4.727414 6.526589 6.357267 7.618250 6.394381 3.764911 4.577643 0.000000 5.871924 7.512778 4.745108 5.204590 5.091077 3.451090 5.403644 5.334942 6.652880 2.176427 3.918889 6.307166 4.892511 6.515993 7.331083 1.096409 3.437390 5.634828 7.089438 2.180946 8.714591 6.707650 8.816110 9.397241 4.694703 6.140582 4.607126 4.501771 5.997015 6.670169 2.488715 5.011649 7.207614 6.758143 6.006264 4.226808 7.138660 6.930203 0.000000 4.729387 7.171839 4.734794 5.632076 5.792356 3.444911 5.252673 5.670897 6.975881 3.912709 2.175534 7.105543 5.300643 5.422888 8.192170 3.436683 1.096299 5.514374 5.629508 2.178683 9.409964 5.677891 8.487311 9.549246 5.991185 6.712821 6.169071 4.985507 5.504231 5.694815 5.010177 2.526855 7.852005 7.311582 7.495113 5.553087 5.771233 8.293910 4.346237 0.000000 6.259619 6.664471 5.644670 4.728550 6.935856 5.164690 3.451952 8.049164 5.749940 5.135895 5.311717 9.375851 2.176219 3.920356 6.090519 5.261097 5.433677 1.095964 3.437434 5.411365 7.270257 2.180394 7.715024 8.023955 4.653760 7.444727 6.830322 7.855173 8.289604 6.555830 5.436909 5.715560 9.765303 10.190455 9.382702 2.499299 5.014034 5.667832 5.638249 5.919078 0.000000 4.899439 5.060823 5.374606 4.757834 6.855676 5.587506 3.447743 7.790574 5.085802 6.562556 5.261501 9.195467 3.910979 2.174480 5.884898 7.161995 5.991754 3.435889 1.096226 6.910756 6.565794 2.178591 5.806989 6.534753 5.569153 6.983428 7.394160 7.972273 7.467624 4.843866 7.099126 4.771884 9.268180 9.916427 9.671298 5.008008 2.496467 6.238802 8.048277 6.111066 4.345670 0.000000 6.092427 8.267198 5.479311 6.185858 6.225968 3.943866 5.969688 6.183109 7.693219 3.443654 3.447556 7.404763 5.543956 6.642747 8.657101 2.182700 2.183638 5.851490 6.900208 1.096165 10.015712 6.536953 9.629066 10.465526 6.085998 7.294870 6.157938 5.263110 6.451734 7.044944 4.340089 4.362953 8.323712 7.644624 7.432784 5.318589 7.229880 8.457533 2.515489 2.515387 5.883412 7.645187 0.000000 6.361436 3.914550 5.940277 4.746461 5.897479 7.222173 5.409548 7.297052 3.441471 7.597329 8.284072 7.637995 6.109564 5.818728 2.179709 8.909443 9.503187 7.062893 6.810808 9.789126 1.095175 7.381571 3.425547 2.184345 4.753305 5.148427 5.859123 8.073434 7.580063 5.604074 7.041284 8.266538 7.113069 8.706131 7.620772 6.185600 5.658128 2.525664 9.367535 10.354272 7.770256 7.360633 10.814938 0.000000 6.327386 6.671302 6.288125 5.482421 7.787153 6.039646 3.945768 8.810522 6.198777 6.547009 5.771207 10.247287 3.442368 3.447033 6.742024 6.789238 6.044575 2.181873 2.182945 6.554179 7.664260 1.095988 7.566524 8.051900 5.887533 8.138732 8.020493 8.753871 8.738004 6.493667 7.058033 5.712502 10.505495 11.005104 10.506372 4.345224 4.345541 6.683292 7.442593 6.191613 2.516151 2.513528 7.055338 8.277912 0.000000 4.176889 2.089969 4.831258 4.578014 4.979672 6.297619 5.218056 5.797037 3.332350 7.360824 6.831924 6.341950 6.575754 4.860940 3.863086 8.682065 8.238060 7.454210 5.992560 9.074637 3.430407 7.207930 1.095360 2.187843 5.399384 4.112846 5.736465 6.745839 5.413000 3.163524 7.309475 6.288323 5.676387 7.120367 6.956459 7.105917 3.947755 4.956900 9.525836 8.796787 8.499245 6.106322 10.154007 4.352680 8.110509 0.000000 6.052132 3.415170 6.201392 5.422710 6.155922 7.682382 6.093172 7.268805 3.895210 8.439950 8.503488 7.570682 7.193457 6.020387 3.440089 9.813486 9.868821 8.086174 7.060245 10.466386 2.194291 8.031250 2.178238 1.093969 5.881938 5.190706 6.536335 8.223756 7.207795 5.079330 8.102716 8.178689 6.823980 8.499490 7.881193 7.546694 5.413444 4.361584 10.479252 10.571831 8.998817 7.304167 11.546388 2.541498 8.908140 2.528758 0.000000 C22H23NO 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 0 294.2414999999998 AuxInfo=1/0/N:12,8,22,20,18,19,16,17,21,24,13,14,10,11,15,5,23,7,6,9,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.2/rA:47ON2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s2s4;s6;s6;s8;s7;s7;s9;s10;s11;s13;s14;s16s17;s15;s18s19;s2;s21s23;s4;s5;s5;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909767 0.2247250 0.1500376 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= 18145 NPrTT= 92379 LenC2= 16272 LenP2D= 51260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 275 275 275 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -980.400961090136 -980.510156712792 -0.109195622656 -980.745108470709 -0.234951757917 -980.759420855549 -0.014312384841 -980.785617196427 -0.026196340878 -980.788476999408 -0.002859802982 -980.788612111173 -0.000135111764 -980.788631293495 -0.000019182322 -980.788636730901 -0.000005437405 -980.788816232256 -0.000179501355 -980.788824362161 -0.000008129904 -980.788823572088 0.000000790073 -980.788824511245 -0.000000939157 -980.788824523839 -0.000000012594 -980.788824524660 -0.000000000822 -980.788824524749 -0.000000000089 -980.788824524742 0.000000000007 -980.788824525 17 9.756143123665e+02 -6.320743919866e+03 2.344101545002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 800000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.61D+02 6.12D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 9.32D+01 1.40D+00. 141 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.64D-01 4.27D-02. 141 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.13D-04 6.66D-04. 92 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.63D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.58D-12 8.99D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.68D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 664 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.669 26.967 216.203 -11.061 6.056 209.276 483.926 64.455 336.566 -41.728 14.570 485.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10523.700S 2017-12-16T13:02:02.000+01:00 -18.71980 -14.02320 -9.96533 -9.95753 -9.95309 -9.94230 -9.93384 -9.93139 -9.91907 -9.90984 -9.89779 -9.89743 -9.89677 -9.89669 -9.89667 -9.89424 -9.89275 -9.89272 -9.89225 -9.89036 -9.88162 -9.88157 -9.87146 -9.87012 -0.90473 -0.88236 -0.77352 -0.76145 -0.74869 -0.73703 -0.70612 -0.68705 -0.66842 -0.66464 -0.65835 -0.63944 -0.61086 -0.59180 -0.57394 -0.55137 -0.53720 -0.53270 -0.52359 -0.50977 -0.49417 -0.47637 -0.45901 -0.45394 -0.44269 -0.43459 -0.41602 -0.40517 -0.40447 -0.39898 -0.39208 -0.38719 -0.38171 -0.37713 -0.36732 -0.36566 -0.36010 -0.35871 -0.35598 -0.34877 -0.34199 -0.33238 -0.32009 -0.31387 -0.30499 -0.30162 -0.29373 -0.29270 -0.28831 -0.28102 -0.27861 -0.27641 -0.26714 -0.26124 -0.25029 -0.22343 -0.21798 -0.21058 -0.20762 -0.20441 -0.19021 -0.08218 -0.06663 -0.02933 -0.02836 -0.02437 -0.01909 0.05880 0.07013 0.08695 0.09559 0.09797 0.10232 0.10483 0.10995 0.11154 0.11536 0.12079 0.12396 0.13401 0.13596 0.13782 0.14467 0.14544 0.15113 0.15313 0.16104 0.16742 0.17351 0.17696 0.18065 0.18440 0.18881 0.19152 0.19284 0.20031 0.21020 0.21349 0.21567 0.22009 0.22568 0.22759 0.23490 0.23894 0.24151 0.24511 0.25106 0.25335 0.26438 0.26885 0.27584 0.27609 0.28122 0.28636 0.29166 0.29584 0.30058 0.30755 0.31029 0.31448 0.31743 0.32468 0.32870 0.33176 0.33671 0.34109 0.34844 0.35571 0.36007 0.36279 0.36424 0.37128 0.37302 0.37746 0.38010 0.38175 0.38607 0.39240 0.40023 0.40193 0.40518 0.40839 0.41491 0.42465 0.42784 0.43275 0.43475 0.43932 0.44546 0.45341 0.47024 0.47506 0.48222 0.49217 0.49650 0.50273 0.50859 0.51061 0.51832 0.54129 0.54316 0.55793 0.56542 0.57032 0.57963 0.58761 0.60275 0.60668 0.61220 0.62401 0.62942 0.63637 0.63935 0.64564 0.65421 0.65563 0.66506 0.68983 0.69444 0.71563 0.71933 0.72529 0.74007 0.76344 0.77587 0.78413 0.83138 0.83926 0.84356 0.85921 0.87966 0.88887 0.90274 0.90722 0.92055 0.92852 0.93508 0.94257 0.95366 0.95641 0.97396 0.97854 1.01389 1.02343 1.02956 1.04686 1.05911 1.06954 1.07229 1.08712 1.09029 1.10249 1.10598 1.11831 1.13037 1.14195 1.16869 1.18250 1.19450 1.20418 1.20754 1.21943 1.23862 1.24873 1.26469 1.29024 1.32028 1.32328 1.35201 1.37878 1.41583 1.44417 1.45457 1.49646 1.53326 1.54536 1.55659 1.84277 22.30282 22.37517 22.39740 22.48850 22.53050 22.55538 22.56865 22.57673 22.58041 22.59692 22.62189 22.64565 22.67046 22.68302 22.69441 22.70326 22.70814 22.71772 22.73275 22.74640 22.79269 22.80791 31.55346 41.62257 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 O N 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 H H H -0.479239 -0.176624 0.159016 -0.440970 -0.420146 0.390879 0.524793 -0.368085 0.306031 -0.401506 -0.390277 -0.706333 -0.432989 -0.373244 -0.350300 -0.258472 -0.222963 -0.229167 -0.239689 -0.245656 -0.181259 -0.248945 -0.359824 -0.181858 0.218004 0.209935 0.176977 0.221080 0.230589 0.368203 0.219066 0.284262 0.206484 0.218328 0.204210 0.222918 0.246569 0.244511 0.218840 0.219950 0.221524 0.220600 0.222006 0.241877 0.224366 0.250117 0.236411 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 N C C C C C C C C C C C C C C C C C C C C C C -0.111037 -0.176624 0.159016 -0.222966 -0.033233 0.390879 0.524793 0.083584 0.306031 -0.182440 -0.106015 -0.077310 -0.210071 -0.126675 -0.105789 -0.039632 -0.003014 -0.007644 -0.019089 -0.023649 0.060617 -0.024579 -0.109707 0.054553 0.00000 1.52348337e+00 -2.88632427e-01 1.03034584e+00 2.83668610e+02 2.69674804e+01 2.16203189e+02 -1.10613910e+01 6.05592141e+00 2.09275925e+02 -9.1793 -7.4676 -0.0010 -0.0007 -0.0006 3.7878 25.0690 30.9508 44.4274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2032 30.5860 44.4099 47.1622 52.6962 63.6305 68.4053 81.9807 97.1037 139.7889 166.7118 216.3384 221.1118 236.4055 244.0221 252.3515 261.3331 282.9091 299.8188 318.3215 362.4306 402.2237 403.6446 404.2132 455.1885 468.3007 478.6858 514.1035 563.5821 611.6926 616.6360 617.6070 623.1997 646.4296 688.9001 700.1528 704.7010 741.8686 745.9848 751.4080 758.9986 769.6797 802.2643 824.9592 832.0795 841.3839 849.0321 856.2327 865.3395 896.7883 906.7156 915.2662 924.3139 940.1393 963.0600 970.5780 975.9782 983.1596 987.9194 990.1203 991.5456 992.0665 1001.4744 1003.4023 1026.0029 1028.4066 1041.1710 1043.7175 1064.2861 1082.7236 1086.9111 1095.7573 1113.4318 1124.6460 1167.7769 1169.1776 1170.6637 1183.8105 1187.8343 1194.4623 1200.2454 1208.2978 1237.9206 1247.9240 1265.0229 1285.8721 1295.6465 1304.5317 1311.5826 1330.6920 1342.2265 1352.1526 1380.9829 1383.0624 1388.1867 1414.9699 1431.4632 1440.2791 1452.1228 1457.7205 1471.0444 1475.7819 1478.4082 1480.1411 1486.4368 1489.1144 1563.1837 1588.3189 1590.9748 1591.3627 1609.1784 1613.1364 2965.5320 2968.2054 2993.5667 3004.1998 3019.5977 3041.7707 3046.1265 3067.8736 3070.7881 3106.6798 3116.4334 3121.9042 3124.4797 3135.0684 3136.3219 3138.3190 3142.4355 3154.3340 3155.4584 3157.6689 3169.2972 3175.9807 3179.3101 4.0454 4.5198 3.9183 4.4714 4.2242 3.5438 4.2164 3.1891 2.0290 4.4375 3.7642 4.1944 4.0275 2.4230 1.7013 4.3551 3.8579 4.7536 3.0810 5.1034 4.0598 2.8188 3.2469 2.9325 4.1204 3.8499 3.4909 3.3520 4.8443 5.2938 5.5560 5.8354 5.8628 4.7323 5.1214 1.6310 1.6803 2.4200 2.1067 1.3081 1.6898 1.9519 3.0134 1.7291 1.7567 2.2166 1.3224 1.3402 1.7132 1.5665 1.7644 1.4974 1.5015 2.2370 1.4523 1.4013 1.3833 4.0252 2.9093 6.0923 2.2890 2.1004 1.4730 1.3509 2.3106 2.2626 2.5360 3.1066 2.2611 1.6700 1.8676 1.6531 2.0698 2.0280 1.0755 1.0556 1.0691 1.1358 2.3439 1.1466 1.8145 2.0782 1.5277 1.9496 1.7017 1.3722 1.2546 2.0162 1.4096 1.5620 1.4308 1.5102 8.0501 6.8042 1.2164 1.9133 2.1489 2.1440 1.4850 1.6282 1.3281 1.0699 1.0551 2.2020 1.3751 1.3921 5.9273 5.7461 6.0904 6.0187 6.0360 6.1354 1.0406 1.0544 1.0618 1.0830 1.0966 1.0978 1.0703 1.0985 1.1024 1.0860 1.0853 1.0869 1.0875 1.0933 1.0871 1.0934 1.0903 1.0990 1.0974 1.0954 1.0972 1.1013 1.0946 0.0014 0.0025 0.0046 0.0059 0.0069 0.0085 0.0116 0.0126 0.0113 0.0511 0.0616 0.1157 0.1160 0.0798 0.0597 0.1634 0.1552 0.2242 0.1632 0.3047 0.3142 0.2687 0.3117 0.2823 0.5030 0.4974 0.4713 0.5220 0.9066 1.1670 1.2447 1.3114 1.3416 1.1651 1.4320 0.4711 0.4916 0.7847 0.6907 0.4352 0.5735 0.6813 1.1427 0.6933 0.7166 0.9246 0.5617 0.5789 0.7558 0.7423 0.8547 0.7391 0.7558 1.1649 0.7936 0.7777 0.7763 2.2924 1.6729 3.5189 1.3259 1.2180 0.8704 0.8014 1.4331 1.4099 1.6198 1.9939 1.5090 1.1535 1.3000 1.1694 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