Gaussian 09 GINC-KIMIK2209 EGARCIAP Opt freq EM64L-G09RevD.01 19-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt freq b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dichloromethane) nosymm scf=maxcyc=512 420.1115109999998 1 1 AuxInfo=1/0/N:20,28,40,36,38,16,15,24,34,35,18,27,33;3,7,11,1;2/E:(1,2)(4,5)(9,10);(1,2,3);/CRV:3.3,4.3,5.3,7.2,9.3,10.3,11.3,12.3,13.3;;/rA:43nP4AuCHHHCHHHCHHHC3CHC3HCHHHCHHC3CHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s15;s18;;s20;s20;s20;s16;s24;s24;s20s24;s27;s28;s28;s28;s16;s18;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:-.7028,-.3946,-2.9098;-.4765,.3059,-.6746;-2.0045,.4631,-3.8826;-1.7972,1.5371,-3.8978;-2.0266,.0829,-4.9094;-2.9793,.2996,-3.4141;-1.099,-2.1803,-3.0884;-2.0491,-2.3945,-2.5906;-1.1718,-2.4543,-4.146;-.3126,-2.7731,-2.6121;.8249,-.1697,-3.9064;1.6496,-.7118,-3.4348;.6769,-.5444,-4.9245;1.0807,.8931,-3.9447;-.2539,.8401,1.3285;-1.5585,1.1536,2.0111;-2.1564,1.8238,1.3811;.9166,.7772,2.0069;.9341,.9855,3.0811;-1.1585,-1.6616,3.599;-.2459,-1.1736,3.1977;-.9569,-2.0551,4.596;-1.3674,-2.4664,2.8847;-2.6153,-.0621,2.3032;-2.5719,-.756,1.463;-3.5962,.4123,2.3689;-2.2037,-.6327,3.5654;-2.7462,-.1071,4.8312;-1.9714,-.0249,5.6017;-3.2965,.8285,4.7151;-3.4502,-.8746,5.2001;-1.3991,1.6888,2.9518;2.2413,.3935,1.4794;3.104,-.3642,2.2937;2.6982,.7672,.201;4.3506,-.7827,1.8285;2.7807,-.6435,3.294;3.9472,.3528,-.2639;2.079,1.4094,-.4182;4.7756,-.4316,.5433;4.992,-1.3809,2.4701;4.2798,.658,-1.2527;5.7492,-.7512,.1824;/R:/0/N:20,28,3,7,11,40,36,38,34,35,24,16,18,27,33,15,2,1/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-183577.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dic 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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 31 197 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 12 1 1 1 12 1 1 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 196.9666000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 1 1 0 1 1 0 0 1 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 20 20 20 20 24 24 24 27 28 28 28 33 33 34 34 35 35 36 36 38 38 40 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 24 32 19 33 21 22 23 27 25 26 27 28 29 30 31 34 35 36 37 38 39 40 41 40 42 43 2.3532 1.8375 1.8378 1.8379 2.085 1.094 1.0951 1.0938 1.0938 1.0949 1.0939 1.0938 1.095 1.0938 1.5054 1.3543 1.0971 1.6371 1.094 1.0943 1.4766 1.11 1.0906 1.0961 1.467 1.0905 1.0915 1.445 1.4741 1.0958 1.0916 1.1049 1.4076 1.408 1.3948 1.0877 1.3957 1.0859 1.3984 1.0867 1.3977 1.087 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 24 15 15 19 21 21 21 22 22 23 16 16 16 25 25 26 20 20 24 27 27 27 29 29 30 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 24 32 24 32 32 19 33 33 22 23 27 23 27 27 25 26 27 26 27 27 24 28 28 29 30 31 30 31 31 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 115.5969 113.7222 113.4966 104.4397 104.1599 104.2035 109.3523 110.4003 109.5588 109.3709 108.7586 109.3739 109.47 110.5733 109.2217 109.4448 108.6685 109.4323 109.4077 110.4871 109.4041 109.4644 108.6819 109.3671 113.3578 124.1669 122.1057 109.8246 119.0604 111.4443 101.7844 105.9197 107.6921 119.7841 127.4791 112.6884 109.7053 104.1161 105.6103 111.4674 113.938 111.3589 108.0174 105.554 105.3782 111.0179 114.2266 112.0252 119.9964 119.5088 120.2936 111.7354 113.5655 105.8718 111.527 105.5393 108.0402 118.8834 123.127 117.9821 121.0842 119.2171 119.6862 120.9342 119.3155 119.7289 120.1904 119.7185 120.0908 120.3107 119.5731 120.1083 119.4401 120.2608 120.2901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 1 1 2 2 15 15 38 38 -1 -2 179.3513 estimate D2E/DX2|estimate D2E/DX2 182.4929 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 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 15 17 17 17 32 32 32 15 15 19 19 21 21 22 22 23 23 16 16 25 25 26 26 20 20 20 24 24 24 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 24 33 33 33 33 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 24 32 17 24 32 19 33 19 33 25 26 27 25 26 27 25 26 27 34 35 34 35 24 28 24 28 24 28 20 28 20 28 20 28 29 30 31 29 30 31 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 37.2324 -150.9984 -83.4901 88.2791 158.3431 -29.8877 58.8261 179.2031 -60.2841 -175.4423 -55.0653 65.4475 -66.3996 53.9775 174.4903 60.5365 -178.8106 -58.3328 -66.366 54.2869 174.7647 -175.3769 -54.7239 65.7539 57.3248 177.9076 -61.6325 -176.1238 -55.5411 64.9189 -66.9071 53.6756 174.1355 -47.1072 69.5525 -164.163 139.6019 -103.7383 22.5462 -174.2815 2.9927 -1.7296 175.5446 -36.6844 -155.502 85.7944 84.1308 -34.6868 -153.3904 -164.7287 76.4537 -42.25 -142.4015 38.6201 35.0344 -143.9439 62.1433 -112.7186 -177.3873 7.7508 -50.2627 134.8754 -85.3559 89.4652 33.0381 -152.1408 160.36 -24.8188 36.5151 163.7333 -77.89 -138.3313 -11.1131 107.2636 178.23 -0.4814 -2.7388 178.5498 -178.4929 3.1975 2.5201 -175.7895 1.1808 -178.9854 179.8862 -0.28 -0.7473 -179.7214 177.5554 -1.4188 0.6671 179.5784 -179.166 -0.2548 -0.8808 -179.7918 178.0878 -0.8232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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. Berny optimization. local minimum Step number 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00256 0.00290 0.00397 0.00593 0.00655 0.00672 0.00682 0.00879 0.01086 0.01320 0.01803 0.01880 0.02025 0.02074 0.02106 0.02114 0.02119 0.02129 0.02134 0.02143 0.02295 0.02889 0.03960 0.04159 0.04503 0.05597 0.05697 0.05866 0.05872 0.05887 0.05995 0.06011 0.06016 0.06139 0.06517 0.06793 0.07072 0.07550 0.08030 0.08236 0.08491 0.09754 0.10398 0.12359 0.13274 0.14418 0.14485 0.15271 0.15740 0.15908 0.15937 0.15958 0.15988 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16024 0.16028 0.16041 0.16098 0.16132 0.16165 0.16192 0.16267 0.18012 0.18685 0.21078 0.22000 0.22020 0.22142 0.23366 0.23395 0.23416 0.23455 0.24199 0.24624 0.25145 0.26989 0.31197 0.31803 0.32856 0.33150 0.34047 0.34075 0.34123 0.34222 0.34258 0.34272 0.34354 0.34361 0.34373 0.34376 0.34377 0.34381 0.34402 0.34451 0.34630 0.34732 0.34772 0.34877 0.35082 0.35167 0.35195 0.35230 0.35269 0.35719 0.36015 0.38691 0.39303 0.41405 0.42161 0.45080 0.45237 0.46033 0.46422 0.48462 0.55301 -1.95002554e-09 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 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 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 4.45099 3.47263 3.47413 3.47375 3.92974 2.06721 2.06906 2.06694 2.06725 2.06930 2.06715 2.06720 2.06938 2.06693 2.83215 2.57830 2.06857 3.09675 2.07429 2.07198 2.78051 2.12222 2.06184 2.06586 2.75162 2.06305 2.06281 2.73537 2.78962 2.06986 2.06402 2.08659 2.66237 2.66249 2.63475 2.05546 2.63455 2.05149 2.64186 2.05328 2.64291 2.05372 2.05295 2.00350 2.00134 1.98220 1.81956 1.82046 1.81518 1.90975 1.92832 1.91048 1.90940 1.89628 1.90930 1.91315 1.92585 1.90971 1.90891 1.89747 1.90850 1.90899 1.92804 1.91037 1.90994 1.89606 1.91012 2.05573 2.19822 2.02746 1.93350 2.00506 1.98538 1.75211 1.88374 1.88688 2.05592 2.25314 1.97410 1.89529 1.81126 1.78890 1.96795 1.99799 1.98074 1.84912 1.85679 1.84821 1.95012 1.98213 1.96572 2.08301 2.08907 2.10094 1.95471 1.97326 1.85460 1.94362 1.85076 1.87860 2.06738 2.15694 2.05869 2.11468 2.07977 2.08863 2.11000 2.08419 2.08865 2.09585 2.09055 2.09677 2.10043 2.08743 2.09522 2.08595 2.09855 2.09855 3.14176 3.16546 0.65577 -2.56747 -1.44862 1.61132 2.75656 -0.46668 1.03505 3.13835 -1.04119 -3.04421 -0.94091 1.16274 -1.14514 0.95816 3.06181 1.06206 -3.11781 -1.01721 -1.14322 0.96010 3.06070 -3.04617 -0.94286 1.15775 1.02868 3.13199 -1.04678 -3.06082 -0.95751 1.14691 -1.15853 0.94478 3.04920 -0.95211 1.01781 -3.07771 2.24947 -2.06379 0.12387 -2.99371 0.13926 0.08232 -3.06790 -0.86203 -2.93968 1.24829 1.21245 -0.86521 -2.96041 -3.10010 1.10542 -0.98978 -2.67321 0.48923 0.46010 -2.66065 1.22914 -1.76033 -3.00559 0.28812 -0.71237 2.58135 -1.39051 1.59790 0.63129 -2.66348 2.87019 -0.42458 0.53168 2.74463 -1.48168 -2.45621 -0.24326 1.81362 3.11878 -0.00737 -0.04248 3.11456 -3.12567 0.04436 0.03667 -3.07649 0.02023 -3.12733 -3.13689 -0.00126 -0.00876 -3.13411 3.10433 -0.02102 0.00888 3.13328 -3.12673 -0.00233 -0.01454 -3.13895 3.11073 -0.01367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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2.06721 2.06906 2.06694 2.06725 2.06930 2.06715 2.06720 2.06938 2.06693 2.83216 2.57829 2.06856 3.09676 2.07428 2.07197 2.78051 2.12225 2.06184 2.06585 2.75160 2.06305 2.06281 2.73536 2.78962 2.06987 2.06402 2.08659 2.66237 2.66249 2.63475 2.05546 2.63455 2.05149 2.64186 2.05328 2.64291 2.05372 2.05295 2.00351 2.00135 1.98220 1.81955 1.82046 1.81518 1.90976 1.92831 1.91047 1.90940 1.89629 1.90930 1.91315 1.92584 1.90972 1.90891 1.89747 1.90849 1.90899 1.92804 1.91037 1.90994 1.89606 1.91013 2.05571 2.19827 2.02744 1.93347 2.00503 1.98540 1.75211 1.88380 1.88688 2.05594 2.25308 1.97414 1.89529 1.81125 1.78884 1.96796 1.99800 1.98076 1.84911 1.85678 1.84818 1.95013 1.98215 1.96573 2.08302 2.08906 2.10093 1.95468 1.97327 1.85463 1.94361 1.85074 1.87863 2.06739 2.15691 2.05870 2.11468 2.07977 2.08864 2.11000 2.08418 2.08866 2.09585 2.09055 2.09677 2.10042 2.08743 2.09522 2.08595 2.09855 2.09855 3.14174 3.16544 0.65594 -2.56718 -1.44845 1.61161 2.75673 -0.46639 1.03511 3.13841 -1.04113 -3.04414 -0.94084 1.16280 -1.14508 0.95822 3.06186 1.06205 -3.11783 -1.01722 -1.14324 0.96008 3.06068 -3.04619 -0.94287 1.15773 1.02872 3.13203 -1.04673 -3.06076 -0.95746 1.14697 -1.15849 0.94482 3.04924 -0.95206 1.01781 -3.07772 2.24942 -2.06389 0.12376 -2.99383 0.13910 0.08231 -3.06795 -0.86186 -2.93952 1.24847 1.21256 -0.86510 -2.96030 -3.09994 1.10558 -0.98961 -2.67308 0.48933 0.46018 -2.66060 1.22920 -1.76021 -3.00556 0.28822 -0.71229 2.58149 -1.39050 1.59785 0.63129 -2.66355 2.87023 -0.42460 0.53185 2.74476 -1.48148 -2.45597 -0.24306 1.81388 3.11874 -0.00740 -0.04248 3.11456 -3.12563 0.04438 0.03667 -3.07649 0.02023 -3.12733 -3.13689 -0.00126 -0.00875 -3.13411 3.10434 -0.02102 0.00888 3.13328 -3.12673 -0.00233 -0.01455 -3.13895 3.11073 -0.01367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000898 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.474726e-09 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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 20 20 20 20 24 24 24 27 28 28 28 33 33 34 34 35 35 36 36 38 38 40 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 24 32 19 33 21 22 23 27 25 26 27 28 29 30 31 34 35 36 37 38 39 40 41 40 42 43 2.3554 1.8376 1.8384 1.8382 2.0795 1.0939 1.0949 1.0938 1.0939 1.095 1.0939 1.0939 1.0951 1.0938 1.4987 1.3644 1.0946 1.6387 1.0977 1.0964 1.4714 1.123 1.0911 1.0932 1.4561 1.0917 1.0916 1.4475 1.4762 1.0953 1.0922 1.1042 1.4089 1.4089 1.3942 1.0877 1.3941 1.0856 1.398 1.0865 1.3986 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 24 15 15 19 21 21 21 22 22 23 16 16 16 25 25 26 20 20 24 27 27 27 29 29 30 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 24 32 24 32 32 19 33 33 22 23 27 23 27 27 25 26 27 26 27 27 24 28 28 29 30 31 30 31 31 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 114.7919 114.6685 113.572 104.2532 104.3048 104.0022 109.4203 110.4846 109.4623 109.4005 108.6491 109.395 109.6156 110.3428 109.4182 109.3727 108.7168 109.3487 109.3773 110.4685 109.4563 109.4314 108.6362 109.442 117.7848 125.9489 116.1652 110.7814 114.8817 113.7538 100.3888 107.9305 108.1105 117.7957 129.0952 113.1075 108.5919 103.7776 102.4965 112.7553 114.4764 113.4879 105.9465 106.3864 105.8947 111.7334 113.5676 112.6273 119.3478 119.6947 120.3751 111.9967 113.0593 106.2605 111.3611 106.041 107.6361 118.4521 123.5833 117.9542 121.1624 119.1618 119.6699 120.8941 119.415 119.6709 120.0833 119.7796 120.1362 120.3455 119.6008 120.0472 119.5162 120.2381 120.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 1 2 15 38 -1 180.0096 -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 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 15 17 17 17 32 32 32 15 15 19 19 21 21 22 22 23 23 16 16 25 25 26 26 20 20 20 24 24 24 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 24 33 33 33 33 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 24 32 17 24 32 19 33 19 33 25 26 27 25 26 27 25 26 27 34 35 34 35 24 28 24 28 24 28 20 28 20 28 20 28 29 30 31 29 30 31 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 37.5728 -147.1053 -83.0 92.3219 157.9391 -26.739 59.3039 179.814 -59.6558 -174.4201 -53.91 66.6201 -65.6117 54.8984 175.4285 60.8514 -178.6373 -58.2816 -65.5018 55.0094 175.3651 -174.5329 -54.0216 66.334 58.9388 179.4495 -59.9759 -175.3719 -54.8612 65.7134 -66.3789 54.1318 174.7063 -54.552 58.3165 -176.3397 128.8849 -118.2467 7.0972 -171.5271 7.9789 4.7165 -175.7775 -49.3905 -168.4315 71.522 69.4683 -49.5727 -169.6192 -177.6228 63.3362 -56.7103 -153.1634 28.031 26.3616 -152.444 70.4247 -100.8594 -172.2076 16.5083 -40.8156 147.9002 -79.6704 91.5532 36.1705 -152.6059 164.4499 -24.3265 30.463 157.2555 -84.8942 -140.7302 -13.9377 103.9126 178.6928 -0.4223 -2.4337 178.4513 -179.0875 2.5416 2.1013 -176.2696 1.159 -179.1828 -179.7303 -0.0722 -0.502 -179.5713 177.8648 -1.2045 0.5085 179.5236 -179.1484 -0.1333 -0.8333 -179.8484 178.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 3 7 11 15 16 18 20 24 27 28 33 34 35 36 38 40 4 5 6 8 9 10 12 13 14 17 19 21 22 23 25 26 29 30 31 32 37 39 41 42 43 1 6-31G(d) 2 SDD 1 15 No pseudopotential on this center. 2 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 43 43 43 1.00e+00 60 F Grimme-D3 -0.0450176654 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.1115109999998 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7.368431 5.384460 8.867234 8.882204 9.746440 9.063376 8.046473 8.259687 9.034934 7.490074 7.694823 7.101457 8.739337 7.688152 3.964390 4.818913 5.734241 2.662191 2.393167 4.537256 3.522005 4.627264 5.176714 5.716598 6.167223 6.557682 5.121295 5.479917 4.864052 5.893554 6.405012 4.552070 2.159035 1.087702 3.401613 2.151369 0.000000 5.591032 4.546172 7.081342 6.941273 7.727123 7.714829 6.618760 7.295196 7.313406 6.150627 5.023182 4.340751 5.984879 4.775739 4.532295 5.980944 6.457849 3.808150 4.565020 6.350086 5.306648 6.844525 6.342485 7.072775 6.981487 8.030169 7.097986 8.079874 7.863169 8.474291 8.969769 6.305173 2.438408 2.785964 1.394145 2.415986 3.873636 0.000000 4.079395 2.725818 5.339002 5.098927 6.144696 5.870259 5.456341 5.992003 6.233914 5.294881 3.982230 3.716271 5.062583 3.621829 2.933327 4.338250 4.591026 2.770613 3.765687 5.441097 4.482770 6.220017 5.339965 5.497137 5.315018 6.373777 5.889621 7.015860 7.072451 7.274079 7.908972 4.871420 2.160101 3.400720 1.085603 3.876756 4.301694 2.149554 0.000000 6.766290 5.606255 8.350457 8.276233 8.991521 8.936969 7.590944 8.228448 8.312059 6.979588 6.242957 5.445340 7.166305 6.096757 5.282611 6.664846 7.291773 4.294467 4.809558 6.638037 5.583824 6.928735 6.768276 7.704403 7.733608 8.676129 7.485649 8.301346 7.903347 8.755759 9.182042 6.823795 2.824161 2.419182 2.422761 1.398012 3.402652 1.398569 3.403161 0.000000 8.250620 6.739465 9.893598 9.898965 10.615937 10.318827 8.869173 9.332979 9.703234 8.157333 8.040786 7.226129 8.990904 8.008762 5.869442 7.008546 7.834364 4.625982 4.690285 6.516227 5.518363 6.508526 6.924312 7.929394 8.191539 8.853784 7.366231 7.843372 7.190529 8.337348 8.694281 6.889366 3.421643 2.151588 3.878274 1.086549 2.472315 3.403180 4.963168 2.158770 0.000000 5.505232 4.875862 6.901868 6.707290 7.438046 7.658835 6.598808 7.391248 7.157405 6.191758 4.604850 3.937718 5.475248 4.250955 5.222958 6.682313 7.036166 4.685106 5.515707 7.168098 6.169614 7.716029 7.039136 7.766548 7.563537 8.712836 7.913678 8.979061 8.831121 9.360098 9.849436 7.100885 3.418377 3.872529 2.149778 3.402593 4.960141 1.086782 2.468439 2.158517 4.304189 0.000000 7.488818 6.548472 9.078919 9.005889 9.636840 9.736638 8.246832 8.960066 8.880865 7.588292 6.753106 5.889024 7.586792 6.603265 6.353133 7.747419 8.360859 5.380736 5.873653 7.612054 6.585225 7.841671 7.705596 8.767532 8.765275 9.750047 8.521148 9.327682 8.890680 9.807577 10.186717 7.907691 3.910531 3.404641 3.407254 2.159704 4.300290 2.160208 4.299386 1.086372 2.490615 2.489863 0.000000 0.2909409 0.2300477 0.1460357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 43 MxSgA2= 43. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 43 MxSgA2= 43. 1 -3.42394026e+00 -1.47622788e+00 2.36030447e+00 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 15 79 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 6 1 6 1 1 1 6 1 1 6 6 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000364596 0.000941669 -0.000036506 0.001872514 -0.002278762 0.000596706 0.000111821 -0.000393673 -0.000517706 -0.000197904 -0.000108457 0.000001256 -0.000192184 0.000109851 -0.000074451 -0.000021177 0.000163570 0.000116495 0.000100989 0.000065361 -0.000239527 -0.000049916 -0.000038946 -0.000074689 -0.000054548 -0.000216610 -0.000049600 -0.000088039 -0.000223367 -0.000110185 -0.000133556 -0.000291057 -0.000224983 0.000085784 0.000137030 0.000043415 0.000105840 0.000113225 0.000008229 0.000127301 0.000083131 0.000077969 -0.013586493 -0.016220722 -0.012809818 0.007679000 0.015756036 0.005854150 -0.000136107 -0.003009896 0.001169428 0.001125552 -0.000605980 0.007003936 -0.002762510 0.000006337 0.002375807 -0.002030511 0.000574319 -0.001298737 0.001354200 0.001175743 -0.000908913 0.000458365 0.000293030 -0.000159728 0.000135953 0.000047330 -0.000324232 0.001928723 0.001552943 -0.004855998 0.002092804 -0.000228263 -0.001241639 0.000100216 -0.000418338 0.000260139 0.001703297 -0.002208726 0.001977284 0.000470800 0.000290668 -0.000115522 0.000065706 -0.000057741 0.000090182 0.000088916 0.000032971 -0.000041483 0.000018800 -0.000142469 -0.000055359 -0.000497416 0.001540745 0.004523894 0.001283548 0.003491252 -0.001203288 -0.000489905 0.000085793 0.000216204 0.000291081 -0.000021576 -0.000441561 0.000149272 -0.000307848 -0.000149616 0.000048497 0.000134066 0.000123799 -0.000561593 0.000641137 -0.000047660 -0.000012603 -0.000332203 -0.000093479 -0.000099437 -0.000144187 0.000539288 -0.000053377 0.000061537 0.000005827 -0.000005984 0.000007639 0.000092565 -0.000061122 -0.000056565 -0.000001891 0.016220722 0.002969787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.77145585844 -1101.77145673751 -0.000000879073 -1101.77145674981 -0.000000012303 -1101.77145675194 -0.000000002133 -1101.77145675272 -0.000000000778 -1101.77145675273 -0.000000000004 -1101.77145675273 0.000000000000 -1101.77145675 7 1.006581745651e+03 -5.715087633081e+03 2.010541837730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1477546114. IVT= 640068 IEndB= 640068 NGot= 5502926848 MDV= 4046634835 LenX= 4046634835 LenY= 4046513290 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT26954.200S 2024-07-19T10:50:39.000 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 P Au C H H H C H H H C H H H C C H C H C H H H C H H C C H H H H C C C C H C H C H H H 0.644239 -0.302589 -0.654990 0.213960 0.199841 0.210939 -0.652782 0.210264 0.199924 0.213875 -0.657919 0.215043 0.199651 0.213135 -0.037128 -0.373075 0.229793 -0.248564 0.142449 -0.542499 0.247190 0.215223 0.242869 -0.361007 0.241438 0.218172 0.306736 -0.532173 0.229821 0.216584 0.250293 0.181508 0.158563 -0.195113 -0.181230 -0.139095 0.140631 -0.150163 0.182557 -0.139856 0.147050 0.149122 0.147312 1.00000 -10.22210 -10.20592 -10.20486 -10.20004 -10.19937 -10.19885 -10.19837 -10.19573 -10.19539 -10.19492 -10.19467 -10.19417 -6.60146 -4.76307 -4.76306 -4.76042 -4.16744 -2.35450 -2.33518 -2.33432 -0.89523 -0.86685 -0.81551 -0.79496 -0.78135 -0.75668 -0.75446 -0.73787 -0.71761 -0.71710 -0.67567 -0.61876 -0.60827 -0.58224 -0.57476 -0.55356 -0.52391 -0.51363 -0.50700 -0.49123 -0.47585 -0.46998 -0.46387 -0.45262 -0.45226 -0.44724 -0.44010 -0.43672 -0.43064 -0.42832 -0.42637 -0.42585 -0.41846 -0.41227 -0.40659 -0.39517 -0.39146 -0.38685 -0.37817 -0.36836 -0.36757 -0.35233 -0.35185 -0.33356 -0.31766 -0.30986 -0.30837 -0.29404 -0.27965 -0.26566 -0.25450 -0.23150 -0.13743 -0.05190 -0.02659 -0.01671 -0.01164 -0.00908 0.02058 0.03281 0.04292 0.04964 0.05784 0.08122 0.08698 0.08851 0.09205 0.09832 0.10100 0.10488 0.11267 0.11665 0.11902 0.12052 0.12811 0.13617 0.14161 0.14204 0.15106 0.15237 0.15510 0.16126 0.16556 0.16772 0.17189 0.17323 0.17620 0.18184 0.18764 0.18876 0.19182 0.19703 0.20397 0.21478 0.22728 0.23446 0.24837 0.26420 0.26550 0.27324 0.28451 0.29306 0.30573 0.30583 0.31741 0.32457 0.32726 0.35696 0.37571 0.39266 0.40727 0.41589 0.42523 0.47666 0.48269 0.49311 0.49844 0.50111 0.50436 0.50924 0.52358 0.52938 0.54720 0.55346 0.56121 0.57001 0.57596 0.58407 0.59405 0.59713 0.60543 0.61278 0.61788 0.62250 0.62424 0.62996 0.63224 0.64680 0.65071 0.65883 0.67346 0.68190 0.68892 0.69351 0.69665 0.70728 0.71335 0.71567 0.71987 0.72736 0.74092 0.75009 0.75991 0.77659 0.78247 0.79621 0.79969 0.82062 0.82475 0.82921 0.83390 0.83651 0.83927 0.84476 0.85654 0.85919 0.86715 0.87040 0.87492 0.87631 0.88308 0.89125 0.89898 0.90061 0.91256 0.91478 0.91846 0.92513 0.92920 0.93030 0.93214 0.93987 0.96275 0.96777 0.97915 0.98688 0.99642 1.00167 1.01719 1.02375 1.03287 1.03722 1.04192 1.05153 1.08394 1.09712 1.12278 1.13045 1.15268 1.16399 1.17265 1.18282 1.20919 1.23638 1.26450 1.27799 1.28866 1.29916 1.33112 1.33854 1.34604 1.37082 1.37781 1.41347 1.42825 1.44136 1.45272 1.45946 1.47013 1.48921 1.49640 1.51704 1.52033 1.53543 1.61428 1.62584 1.64516 1.67226 1.68184 1.68725 1.70770 1.76458 1.77851 1.78863 1.79932 1.80414 1.81097 1.83089 1.83687 1.86001 1.88088 1.88988 1.90421 1.90761 1.91694 1.93704 1.97638 1.98778 2.00525 2.01822 2.05105 2.07304 2.08190 2.08559 2.10980 2.12072 2.13351 2.13424 2.15218 2.16973 2.20726 2.21061 2.21115 2.22065 2.22498 2.23514 2.24137 2.24496 2.24525 2.26133 2.26369 2.26778 2.27493 2.29817 2.30093 2.32797 2.33250 2.35426 2.38529 2.41235 2.47840 2.50336 2.52255 2.58007 2.59432 2.60798 2.63968 2.68597 2.70788 2.72236 2.74299 2.75305 2.75488 2.76574 2.80011 2.88712 2.97279 3.14467 3.40455 43.65212 43.72818 43.92850 87.92072 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 P Au C H H H C H H H C H H H C C H C H C H H H C H H C C H H H H C C C C H C H C H H H 0.649382 -0.298163 -0.656369 0.215451 0.201679 0.212337 -0.654045 0.209884 0.201445 0.213801 -0.658742 0.215601 0.200928 0.214429 -0.050627 -0.363173 0.231028 -0.248063 0.144218 -0.550905 0.251736 0.216927 0.247835 -0.376719 0.243757 0.212357 0.312358 -0.533437 0.223014 0.213931 0.245575 0.181777 0.164874 -0.195919 -0.183179 -0.139277 0.142471 -0.151454 0.184943 -0.138457 0.148240 0.150003 0.148548 1.00000 -3.23825894e+00 -1.54362516e+00 1.69176510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2308 -3.9235 4.3000 10.0812 -101.0391 -125.8368 -58.3323 1.4893 -18.2644 -3.2386 -5.9697 -30.7674 36.7371 1.4893 -18.2644 -3.2386 -81.7861 14.8837 -14.7431 -49.9422 -11.8187 20.7588 -128.3657 -36.4866 -32.0749 -1.5202 -3807.7026 -788.3298 -3838.7981 -186.6439 -295.1466 -96.6969 -130.6800 -440.5668 -195.8573 -859.7523 -1201.6588 -873.0307 -100.3390 -97.8186 17.1875 0 -1101.7714568 2.516E-9 4.315E-6 -4.4383198,-22.8747849,27.3131047,1.1072711,-13.579133,-2.407783 C01 [X(C16H25Au1P1)] -3.5793794 -1.3282616 1.1342018 0.000001513 0.000006469 -0.000001292 -0.000002718 0.000004255 0.000005167 -0.000000575 0.000005234 0.000000882 -0.000002299 0.000004853 0.000001820 -0.000001045 0.000005439 0.000000923 -0.000000569 0.000003335 0.000001428 0.000000119 0.000002987 -0.000001845 0.000000967 0.000002462 -0.000002708 0.000000903 0.000005485 -0.000003382 0.000000968 0.000003313 -0.000004186 -0.000000196 0.000006522 -0.000000918 -0.000000534 0.000005753 -0.000001253 -0.000000404 0.000007889 -0.000001078 -0.000000782 0.000006529 0.000001133 0.000006579 -0.000010785 -0.000008153 0.000004702 0.000006555 0.000011195 -0.000000457 -0.000006300 0.000000216 -0.000002836 0.000004377 0.000007002 -0.000001447 -0.000001101 0.000001200 -0.000012347 -0.000006342 0.000008733 0.000005813 0.000002955 -0.000004289 0.000000784 -0.000005091 -0.000004607 0.000004786 -0.000001954 -0.000003786 -0.000007813 -0.000012054 0.000003080 0.000001179 -0.000001872 0.000000327 0.000003152 -0.000002492 0.000001537 0.000008606 -0.000010475 -0.000008672 -0.000002812 -0.000006726 -0.000000821 0.000002042 -0.000007885 0.000000052 0.000000272 -0.000007510 0.000001604 0.000002557 -0.000007670 -0.000000234 -0.000002295 -0.000009536 0.000003990 -0.000000591 -0.000001624 -0.000000929 -0.000000749 -0.000001847 -0.000000125 -0.000002779 0.000002571 0.000000343 0.000000172 0.000000059 -0.000000589 0.000000503 -0.000002383 -0.000000159 -0.000000190 0.000003585 0.000000070 -0.000002206 0.000002427 0.000001732 -0.000000331 0.000002340 -0.000000976 0.000000695 -0.000000066 -0.000001594 -0.000000554 0.000004826 0.000000465 0.000000215 0.000003490 -0.000001306 420.1115109999998 AuxInfo=1/0/N:20,28,40,36,38,16,15,24,34,35,18,27,33;3,7,11,1;2/E:(1,2)(4,5)(9,10);(1,2,3);/CRV:3.3,4.3,5.3,7.2,9.3,10.3,11.3,12.3,13.3;;/rA:43nP4AuCHHHCHHHCHHHC3CHC3HCHHHCHHC3CHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s15;s18;;s20;s20;s20;s16;s24;s24;s20s24;s27;s28;s28;s28;s16;s18;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:-.8166,-.5243,-2.785;-.5059,.26,-.5859;-2.0351,.4277,-3.7777;-1.7126,1.4708,-3.8466;-2.1217,.0066,-4.7847;-3.0113,.3953,-3.2853;-1.3968,-2.2648,-2.904;-2.3665,-2.3634,-2.4075;-1.494,-2.5627,-3.9533;-.6787,-2.9224,-2.4056;.7164,-.4962,-3.799;1.4804,-1.1148,-3.319;.517,-.8791,-4.8053;1.0894,.5297,-3.8671;-.2331,.907,1.3715;-1.4347,1.4029,2.1173;-1.9374,2.1989,1.5587;.934,.8568,2.0764;.8973,1.1021,3.1444;-1.2914,-1.7259,2.7335;-.3369,-1.1604,2.5587;-1.1008,-2.5121,3.4656;-1.5449,-2.1202,1.7459;-2.6571,.32,2.2532;-2.8263,-.0692,1.2473;-3.5212,.8756,2.6223;-2.1969,-.6817,3.1914;-2.4805,-.5402,4.6332;-1.6312,-.8515,5.2508;-2.8249,.4599,4.9054;-3.2974,-1.2481,4.8585;-1.2056,1.7864,3.12;2.2842,.5021,1.6115;3.1962,-.0321,2.5432;2.7268,.6895,.2871;4.481,-.4127,2.1584;2.8833,-.1613,3.5769;4.0136,.3155,-.0973;2.0642,1.1557,-.4355;4.8942,-.2453,.8333;5.1617,-.8345,2.8928;4.3355,.4761,-1.1229;5.8974,-.5338,.5324;/R:/0/N:20,28,3,7,11,40,36,38,34,35,24,16,18,27,33,15,2,1/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.4 Gaussian 09 GINC-KIMIK2209 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.1115109999998 AuxInfo=1/0/N:20,28,40,36,38,16,15,24,34,35,18,27,33;3,7,11,1;2/E:(1,2)(4,5)(9,10);(1,2,3);/CRV:3.3,4.3,5.3,7.2,9.3,10.3,11.3,12.3,13.3;;/rA:43nP4AuCHHHCHHHCHHHC3CHC3HCHHHCHHC3CHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s15;s18;;s20;s20;s20;s16;s24;s24;s20s24;s27;s28;s28;s28;s16;s18;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;/rC:-.8166,-.5243,-2.785;-.5059,.26,-.5859;-2.0351,.4277,-3.7777;-1.7126,1.4708,-3.8466;-2.1217,.0066,-4.7847;-3.0113,.3953,-3.2853;-1.3968,-2.2647,-2.904;-2.3665,-2.3634,-2.4075;-1.494,-2.5627,-3.9533;-.6787,-2.9224,-2.4056;.7164,-.4962,-3.799;1.4804,-1.1148,-3.319;.517,-.8791,-4.8053;1.0894,.5297,-3.8671;-.2331,.907,1.3715;-1.4347,1.4029,2.1173;-1.9374,2.1989,1.5587;.934,.8568,2.0764;.8973,1.1021,3.1444;-1.2914,-1.7259,2.7335;-.3369,-1.1604,2.5587;-1.1008,-2.5121,3.4656;-1.5449,-2.1202,1.7459;-2.6571,.32,2.2532;-2.8263,-.0692,1.2473;-3.5212,.8756,2.6223;-2.1969,-.6817,3.1914;-2.4805,-.5402,4.6332;-1.6312,-.8515,5.2508;-2.8249,.4599,4.9054;-3.2974,-1.2481,4.8585;-1.2056,1.7864,3.12;2.2842,.5021,1.6115;3.1962,-.0321,2.5432;2.7268,.6895,.2871;4.481,-.4127,2.1584;2.8833,-.1613,3.5769;4.0136,.3155,-.0973;2.0642,1.1557,-.4355;4.8942,-.2453,.8333;5.1617,-.8345,2.8928;4.3355,.4761,-1.1229;5.8974,-.5338,.5324;/R:/0/N:20,28,3,7,11,40,36,38,34,35,24,16,18,27,33,15,2,1/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.4 Opt freq Redundant internal coordinates found in file. 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 31 197 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 12 1 1 1 12 1 1 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 196.9666000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 1 1 0 1 1 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-183578.chk" Berny optimization. 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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 20 20 20 20 24 24 24 27 28 28 28 33 33 34 34 35 35 36 36 38 38 40 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 24 32 19 33 21 22 23 27 25 26 27 28 29 30 31 34 35 36 37 38 39 40 41 40 42 43 2.3554 1.8376 1.8384 1.8382 2.0795 1.0939 1.0949 1.0938 1.0939 1.095 1.0939 1.0939 1.0951 1.0938 1.4987 1.3644 1.0946 1.6387 1.0977 1.0964 1.4714 1.123 1.0911 1.0932 1.4561 1.0917 1.0916 1.4475 1.4762 1.0953 1.0922 1.1042 1.4089 1.4089 1.3942 1.0877 1.3941 1.0856 1.398 1.0865 1.3986 1.0868 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 24 15 15 19 21 21 21 22 22 23 16 16 16 25 25 26 20 20 24 27 27 27 29 29 30 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 24 32 24 32 32 19 33 33 22 23 27 23 27 27 25 26 27 26 27 27 24 28 28 29 30 31 30 31 31 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 114.7919 114.6685 113.572 104.2532 104.3048 104.0022 109.4203 110.4846 109.4623 109.4005 108.6491 109.395 109.6156 110.3428 109.4182 109.3727 108.7168 109.3487 109.3773 110.4685 109.4563 109.4314 108.6362 109.442 117.7848 125.9489 116.1652 110.7814 114.8817 113.7538 100.3888 107.9305 108.1105 117.7957 129.0952 113.1075 108.5919 103.7776 102.4965 112.7553 114.4764 113.4879 105.9465 106.3864 105.8947 111.7334 113.5676 112.6273 119.3478 119.6947 120.3751 111.9967 113.0593 106.2605 111.3611 106.041 107.6361 118.4521 123.5833 117.9542 121.1624 119.1618 119.6699 120.8941 119.415 119.6709 120.0833 119.7796 120.1362 120.3455 119.6008 120.0472 119.5162 120.2381 120.2383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 1 1 2 2 15 15 38 38 -1 -2 180.0096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3673 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 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 15 17 17 17 32 32 32 15 15 19 19 21 21 22 22 23 23 16 16 25 25 26 26 20 20 20 24 24 24 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 24 33 33 33 33 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 24 32 17 24 32 19 33 19 33 25 26 27 25 26 27 25 26 27 34 35 34 35 24 28 24 28 24 28 20 28 20 28 20 28 29 30 31 29 30 31 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 37.5728 -147.1053 -83.0 92.3219 157.9391 -26.739 59.3039 179.814 -59.6558 -174.4201 -53.91 66.6201 -65.6117 54.8984 175.4285 60.8514 -178.6373 -58.2816 -65.5018 55.0094 175.3651 -174.5329 -54.0216 66.334 58.9388 179.4495 -59.9759 -175.3719 -54.8612 65.7134 -66.3789 54.1318 174.7063 -54.552 58.3165 -176.3397 128.8849 -118.2467 7.0972 -171.5271 7.9789 4.7165 -175.7775 -49.3905 -168.4315 71.522 69.4683 -49.5727 -169.6192 -177.6228 63.3362 -56.7103 -153.1634 28.031 26.3616 -152.444 70.4247 -100.8594 -172.2076 16.5083 -40.8156 147.9002 -79.6704 91.5532 36.1705 -152.6059 164.4499 -24.3265 30.463 157.2555 -84.8942 -140.7302 -13.9377 103.9126 178.6928 -0.4223 -2.4337 178.4513 -179.0875 2.5416 2.1013 -176.2696 1.159 -179.1828 -179.7303 -0.0722 -0.502 -179.5713 177.8648 -1.2045 0.5085 179.5236 -179.1484 -0.1333 -0.8333 -179.8484 178.2318 -0.7833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00083 0.00172 0.00197 0.00212 0.00233 0.00326 0.00419 0.00546 0.00759 0.00919 0.01101 0.01560 0.01725 0.01732 0.01797 0.02004 0.02043 0.02265 0.02325 0.02457 0.02597 0.02623 0.02713 0.02742 0.02815 0.03428 0.03851 0.04064 0.04093 0.04100 0.04189 0.04203 0.04247 0.04409 0.04805 0.04862 0.04911 0.05340 0.05510 0.05626 0.05779 0.07108 0.07473 0.07538 0.08048 0.09619 0.09831 0.10661 0.11112 0.11417 0.11427 0.11586 0.11683 0.11701 0.11796 0.12149 0.12336 0.12480 0.12619 0.12687 0.12776 0.12954 0.13008 0.13333 0.13464 0.13656 0.14014 0.14585 0.15195 0.15267 0.15434 0.15757 0.17024 0.18168 0.18854 0.19285 0.19367 0.19957 0.20256 0.21188 0.21490 0.21519 0.22074 0.23439 0.27339 0.28193 0.30109 0.30814 0.32404 0.33229 0.33516 0.33726 0.33995 0.34201 0.34204 0.34248 0.34345 0.34460 0.34479 0.34513 0.34680 0.34841 0.34970 0.34991 0.35023 0.35055 0.35139 0.35245 0.35509 0.35749 0.35899 0.36058 0.36152 0.36312 0.37780 0.40774 0.41759 0.42974 0.46118 0.46592 0.46718 0.50820 0.56682 Angle between quadratic step and forces= 71.77 degrees. 1 2 0.00024288 0.00000003 0.00000002 0.00000000 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 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 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 4.45099 3.47263 3.47413 3.47375 3.92974 2.06721 2.06906 2.06694 2.06725 2.06930 2.06715 2.06720 2.06938 2.06693 2.83215 2.57830 2.06857 3.09675 2.07429 2.07198 2.78051 2.12222 2.06184 2.06586 2.75162 2.06305 2.06281 2.73537 2.78962 2.06986 2.06402 2.08659 2.66237 2.66249 2.63475 2.05546 2.63455 2.05149 2.64186 2.05328 2.64291 2.05372 2.05295 2.00350 2.00134 1.98220 1.81956 1.82046 1.81518 1.90975 1.92832 1.91048 1.90940 1.89628 1.90930 1.91315 1.92585 1.90971 1.90891 1.89747 1.90850 1.90899 1.92804 1.91037 1.90994 1.89606 1.91012 2.05573 2.19822 2.02746 1.93350 2.00506 1.98538 1.75211 1.88374 1.88688 2.05592 2.25314 1.97410 1.89529 1.81126 1.78890 1.96795 1.99799 1.98074 1.84912 1.85679 1.84821 1.95012 1.98213 1.96572 2.08301 2.08907 2.10094 1.95471 1.97326 1.85460 1.94362 1.85076 1.87860 2.06738 2.15694 2.05869 2.11468 2.07977 2.08863 2.11000 2.08419 2.08865 2.09585 2.09055 2.09677 2.10043 2.08743 2.09522 2.08595 2.09855 2.09855 3.14176 3.16546 0.65577 -2.56747 -1.44862 1.61132 2.75656 -0.46668 1.03505 3.13835 -1.04119 -3.04421 -0.94091 1.16274 -1.14514 0.95816 3.06181 1.06206 -3.11781 -1.01721 -1.14322 0.96010 3.06070 -3.04617 -0.94286 1.15775 1.02868 3.13199 -1.04678 -3.06082 -0.95751 1.14691 -1.15853 0.94478 3.04920 -0.95211 1.01781 -3.07771 2.24947 -2.06379 0.12387 -2.99371 0.13926 0.08232 -3.06790 -0.86203 -2.93968 1.24829 1.21245 -0.86521 -2.96041 -3.10010 1.10542 -0.98978 -2.67321 0.48923 0.46010 -2.66065 1.22914 -1.76033 -3.00559 0.28812 -0.71237 2.58135 -1.39051 1.59790 0.63129 -2.66348 2.87019 -0.42458 0.53168 2.74463 -1.48168 -2.45621 -0.24326 1.81362 3.11878 -0.00737 -0.04248 3.11456 -3.12567 0.04436 0.03667 -3.07649 0.02023 -3.12733 -3.13689 -0.00126 -0.00876 -3.13411 3.10433 -0.02102 0.00888 3.13328 -3.12673 -0.00233 -0.01454 -3.13895 3.11073 -0.01367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00006 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00007 0.00003 0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00014 0.00033 0.00016 0.00035 0.00017 0.00036 0.00018 0.00018 0.00017 0.00015 0.00016 0.00014 0.00014 0.00014 0.00013 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00011 0.00010 0.00011 0.00015 0.00014 0.00015 0.00013 0.00012 0.00013 0.00007 0.00000 -0.00001 -0.00009 -0.00016 -0.00017 -0.00020 -0.00023 -0.00003 -0.00006 0.00015 0.00014 0.00015 0.00009 0.00008 0.00009 0.00013 0.00012 0.00014 0.00018 0.00014 0.00014 0.00011 0.00005 0.00011 0.00004 0.00010 0.00011 0.00017 0.00002 -0.00004 -0.00002 -0.00008 0.00009 0.00003 0.00016 0.00011 0.00016 0.00021 0.00017 0.00022 -0.00005 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00006 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00007 0.00003 0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00014 0.00033 0.00016 0.00035 0.00017 0.00036 0.00018 0.00018 0.00017 0.00015 0.00016 0.00014 0.00014 0.00014 0.00013 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00011 0.00010 0.00011 0.00015 0.00014 0.00015 0.00013 0.00012 0.00013 0.00007 0.00000 -0.00001 -0.00009 -0.00016 -0.00017 -0.00020 -0.00023 -0.00003 -0.00006 0.00015 0.00014 0.00015 0.00009 0.00008 0.00009 0.00013 0.00012 0.00014 0.00018 0.00014 0.00014 0.00011 0.00005 0.00011 0.00004 0.00010 0.00011 0.00017 0.00002 -0.00004 -0.00002 -0.00008 0.00009 0.00003 0.00016 0.00011 0.00016 0.00021 0.00017 0.00022 -0.00005 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 4.45101 3.47263 3.47414 3.47374 3.92971 2.06721 2.06906 2.06694 2.06725 2.06930 2.06715 2.06720 2.06938 2.06693 2.83215 2.57829 2.06856 3.09682 2.07428 2.07197 2.78051 2.12226 2.06183 2.06586 2.75159 2.06305 2.06280 2.73535 2.78964 2.06987 2.06402 2.08658 2.66237 2.66249 2.63475 2.05546 2.63455 2.05149 2.64186 2.05328 2.64291 2.05372 2.05295 2.00352 2.00133 1.98222 1.81954 1.82047 1.81517 1.90977 1.92831 1.91047 1.90940 1.89629 1.90930 1.91315 1.92584 1.90972 1.90891 1.89747 1.90849 1.90898 1.92804 1.91038 1.90994 1.89606 1.91013 2.05570 2.19828 2.02745 1.93348 2.00504 1.98542 1.75208 1.88380 1.88687 2.05594 2.25307 1.97414 1.89530 1.81122 1.78886 1.96796 1.99801 1.98077 1.84910 1.85675 1.84814 1.95014 1.98217 1.96575 2.08303 2.08905 2.10093 1.95469 1.97326 1.85463 1.94360 1.85075 1.87863 2.06739 2.15692 2.05870 2.11468 2.07977 2.08864 2.11000 2.08418 2.08866 2.09585 2.09055 2.09677 2.10042 2.08743 2.09522 2.08596 2.09855 2.09855 3.14175 3.16542 0.65591 -2.56714 -1.44847 1.61167 2.75672 -0.46632 1.03523 3.13853 -1.04102 -3.04405 -0.94075 1.16288 -1.14500 0.95830 3.06193 1.06205 -3.11782 -1.01722 -1.14323 0.96008 3.06068 -3.04618 -0.94287 1.15773 1.02879 3.13209 -1.04667 -3.06066 -0.95736 1.14707 -1.15840 0.94490 3.04933 -0.95204 1.01782 -3.07772 2.24938 -2.06395 0.12370 -2.99391 0.13903 0.08229 -3.06795 -0.86188 -2.93954 1.24845 1.21254 -0.86513 -2.96032 -3.09997 1.10555 -0.98965 -2.67303 0.48937 0.46024 -2.66054 1.22919 -1.76022 -3.00555 0.28823 -0.71226 2.58151 -1.39049 1.59786 0.63127 -2.66356 2.87028 -0.42455 0.53184 2.74474 -1.48152 -2.45599 -0.24309 1.81384 3.11873 -0.00741 -0.04249 3.11455 -3.12562 0.04439 0.03668 -3.07649 0.02023 -3.12733 -3.13689 -0.00126 -0.00876 -3.13411 3.10434 -0.02102 0.00888 3.13328 -3.12672 -0.00232 -0.01455 -3.13896 3.11073 -0.01367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000846 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.573063e-09 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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 20 20 20 20 24 24 24 27 28 28 28 33 33 34 34 35 35 36 36 38 38 40 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 24 32 19 33 21 22 23 27 25 26 27 28 29 30 31 34 35 36 37 38 39 40 41 40 42 43 2.3554 1.8376 1.8384 1.8382 2.0795 1.0939 1.0949 1.0938 1.0939 1.095 1.0939 1.0939 1.0951 1.0938 1.4987 1.3644 1.0946 1.6387 1.0977 1.0964 1.4714 1.123 1.0911 1.0932 1.4561 1.0917 1.0916 1.4475 1.4762 1.0953 1.0922 1.1042 1.4089 1.4089 1.3942 1.0877 1.3941 1.0856 1.398 1.0865 1.3986 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 24 15 15 19 21 21 21 22 22 23 16 16 16 25 25 26 20 20 24 27 27 27 29 29 30 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 24 32 24 32 32 19 33 33 22 23 27 23 27 27 25 26 27 26 27 27 24 28 28 29 30 31 30 31 31 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 114.7919 114.6685 113.572 104.2532 104.3048 104.0022 109.4203 110.4846 109.4623 109.4005 108.6491 109.395 109.6156 110.3428 109.4182 109.3727 108.7168 109.3487 109.3773 110.4685 109.4563 109.4314 108.6362 109.442 117.7848 125.9489 116.1652 110.7814 114.8817 113.7538 100.3888 107.9305 108.1105 117.7957 129.0952 113.1075 108.5919 103.7776 102.4965 112.7553 114.4764 113.4879 105.9465 106.3864 105.8947 111.7334 113.5676 112.6273 119.3478 119.6947 120.3751 111.9967 113.0593 106.2605 111.3611 106.041 107.6361 118.4521 123.5833 117.9542 121.1624 119.1618 119.6699 120.8941 119.415 119.6709 120.0833 119.7796 120.1362 120.3455 119.6008 120.0472 119.5162 120.2381 120.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 1 2 15 38 -1 180.0096 -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 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 15 17 17 17 32 32 32 15 15 19 19 21 21 22 22 23 23 16 16 25 25 26 26 20 20 20 24 24 24 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 24 33 33 33 33 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 24 32 17 24 32 19 33 19 33 25 26 27 25 26 27 25 26 27 34 35 34 35 24 28 24 28 24 28 20 28 20 28 20 28 29 30 31 29 30 31 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 37.5728 -147.1053 -83.0 92.3219 157.9391 -26.739 59.3039 179.814 -59.6558 -174.4201 -53.91 66.6201 -65.6117 54.8984 175.4285 60.8514 -178.6373 -58.2816 -65.5018 55.0094 175.3651 -174.5329 -54.0216 66.334 58.9388 179.4495 -59.9759 -175.3719 -54.8612 65.7134 -66.3789 54.1318 174.7063 -54.552 58.3165 -176.3397 128.8849 -118.2467 7.0972 -171.5271 7.9789 4.7165 -175.7775 -49.3905 -168.4315 71.522 69.4683 -49.5727 -169.6192 -177.6228 63.3362 -56.7103 -153.1634 28.031 26.3616 -152.444 70.4247 -100.8594 -172.2076 16.5083 -40.8156 147.9002 -79.6704 91.5532 36.1705 -152.6059 164.4499 -24.3265 30.463 157.2555 -84.8942 -140.7302 -13.9377 103.9126 178.6928 -0.4223 -2.4337 178.4513 -179.0875 2.5416 2.1013 -176.2696 1.159 -179.1828 -179.7303 -0.0722 -0.502 -179.5713 177.8648 -1.2045 0.5085 179.5236 -179.1484 -0.1333 -0.8333 -179.8484 178.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0463822006 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.355365 0.000000 1.837637 3.543245 0.000000 2.431123 3.681605 1.093920 0.000000 2.446211 4.506085 1.094899 1.786383 0.000000 2.431593 3.685392 1.093776 1.777139 1.786204 0.000000 1.838430 3.541486 2.901774 3.865510 3.036631 3.134892 0.000000 2.434509 3.696294 3.126906 4.147173 3.365627 2.965834 1.093940 0.000000 2.445113 4.503700 3.044049 4.040764 2.772412 3.390828 1.095026 1.786196 0.000000 2.431789 3.670019 3.866015 4.737646 4.039936 4.149885 1.093889 1.778000 1.785890 0.000000 1.838227 3.519903 2.902630 3.125939 3.046189 3.867071 2.897287 3.863560 3.029847 3.126391 0.000000 2.431067 3.647681 3.866391 4.142325 4.047307 4.738845 3.126183 4.145967 3.368345 2.960373 1.093915 0.000000 2.446652 4.488602 3.045837 3.378184 2.783409 4.047589 3.032727 4.033277 2.757606 3.370993 1.095068 1.786858 0.000000 2.432042 3.658380 3.127492 2.955889 3.380354 4.143917 3.862352 4.737506 4.030430 4.144815 1.093771 1.776986 1.786858 0.000000 4.434595 2.079528 5.476478 5.453016 6.502016 5.446677 5.449297 5.433987 6.479358 5.397180 5.440980 5.387473 6.473494 5.416068 0.000000 5.303650 3.078341 6.005242 5.970765 7.075238 5.717441 6.218277 5.960436 7.251285 6.303656 6.575431 6.662628 7.545837 6.553353 1.498708 0.000000 5.247827 3.226073 5.623540 5.458769 6.714076 5.279294 6.335006 6.060443 7.297320 6.597506 6.558261 6.815717 7.483241 6.433235 2.146741 1.094638 0.000000 5.348373 3.085005 6.578067 6.516418 7.558743 6.672811 6.323086 6.431830 7.344709 6.080389 6.033055 5.770288 7.109531 5.954485 1.364376 2.431254 3.211568 0.000000 6.382804 4.073458 7.547839 7.471388 8.554802 7.557622 7.292608 7.313385 8.338206 7.034386 7.127249 6.857894 8.201720 7.037424 2.111611 2.565861 3.428184 1.096443 0.000000 5.667633 3.947015 6.898315 7.327549 7.759704 6.609301 5.664169 5.290730 6.741920 5.311922 6.943745 6.684962 7.798739 7.370389 3.147577 3.192075 4.147394 3.471901 3.599495 0.000000 5.402750 3.454684 6.749573 7.060002 7.646738 6.612480 5.673154 5.498166 6.761002 5.278795 6.478489 6.152470 7.418734 6.795718 2.386350 2.823196 3.853051 2.432479 2.642947 1.123033 0.000000 6.565164 4.945017 7.872811 8.348974 8.686343 7.594546 6.381294 6.009771 7.429435 5.900593 7.754980 7.392315 8.584404 8.235143 4.102287 4.154078 5.150627 4.173683 4.142200 1.091078 1.798048 0.000000 4.858546 3.490279 6.102637 6.648190 6.892279 5.812945 4.654498 4.240829 5.716500 4.316031 6.204490 5.984678 6.979224 6.742877 3.320415 3.544301 4.340866 3.887991 4.278211 1.093206 1.743865 1.818865 0.000000 5.429896 3.562585 6.063891 6.278862 7.065181 5.550349 5.904786 5.385809 6.941395 6.010931 6.976803 7.087155 7.831718 7.179021 2.645417 1.638727 2.128521 3.635365 3.746956 2.506284 2.769137 3.451447 2.729249 0.000000 4.528324 2.975498 5.111174 5.436889 6.073493 4.560124 4.908981 4.339649 5.919376 5.108511 6.180493 6.363421 6.961928 6.469057 2.773714 2.204612 2.455832 3.960436 4.340039 2.703600 3.017890 3.723705 2.469275 1.091719 0.000000 6.205915 4.445621 6.585540 6.743275 7.587961 5.949007 6.701899 6.092873 7.692177 6.912601 7.814848 8.017309 8.634558 7.968004 3.518141 2.210498 2.321774 4.488583 4.454954 3.428166 3.780063 4.248045 3.694419 1.091592 1.807202 0.000000 6.135739 4.244353 7.058746 7.375706 8.006078 6.615957 6.348307 5.848484 7.421515 6.217085 7.575443 7.489757 8.447027 7.879697 3.113343 2.465753 3.321204 3.662368 3.571838 1.456096 2.022148 2.151077 2.141066 1.447495 2.133252 2.121942 0.000000 7.602512 5.637247 8.478147 8.748746 9.440553 7.991221 7.807596 7.273815 8.876436 7.646284 9.017964 8.902653 9.908872 9.281360 4.217149 3.346479 4.153291 4.488644 4.040181 2.535551 3.046813 2.674934 3.421772 2.536809 3.435925 2.670435 1.476203 0.000000 8.083628 6.047272 9.127696 9.389518 10.084073 8.736419 8.279759 7.840709 9.362834 7.988527 9.356100 9.121098 10.283104 9.614882 4.482941 3.865222 4.798984 4.424455 3.827120 2.686505 3.003015 2.495196 3.728532 3.377968 4.250711 3.669364 2.142464 1.095323 0.000000 8.008954 5.964204 8.718987 8.880066 9.726085 8.193042 8.393462 7.852327 9.454251 8.336431 9.445655 9.415746 10.356581 9.606360 4.405202 3.254982 3.874463 4.721247 4.167484 3.441925 3.784478 3.725384 4.275277 2.661127 3.696093 2.422787 2.152955 1.092233 1.806719 0.000000 8.068549 6.301505 8.887459 9.256523 9.795310 8.312938 8.056267 7.409828 9.090009 7.901131 9.572267 9.471954 10.395959 9.926778 5.118046 4.244015 4.961869 5.484138 5.104592 2.961151 3.749813 2.891853 3.677029 3.107503 3.827886 3.092113 2.076341 1.104178 1.757081 1.772838 0.000000 6.352881 4.068509 7.078988 6.992094 8.154142 6.798751 7.262028 7.008650 8.308325 7.278878 7.534984 7.555949 8.537124 7.460883 2.185473 1.097666 1.772830 2.555672 2.211587 3.534557 3.123053 4.313675 4.155099 2.237989 3.094604 2.537522 2.660687 3.054261 3.417696 2.751243 4.075136 0.000000 5.477039 3.559785 6.907012 6.834065 7.782620 7.213389 6.449480 6.781834 7.391531 6.053376 5.720843 5.250792 6.797577 5.607444 2.560942 3.859803 4.550150 1.471384 2.152546 4.359749 3.245246 4.897082 4.642900 4.986192 5.155285 5.904595 4.896757 5.737582 5.514314 6.079031 6.690358 4.012997 0.000000 6.688340 4.856096 8.217794 8.196592 9.054208 8.525629 7.466763 7.803085 8.402710 6.918028 6.825504 6.203370 7.867429 6.770934 3.743573 4.866789 5.683248 2.474897 2.632997 4.800309 3.708930 5.046321 5.241516 5.871031 6.160444 6.778856 5.470612 6.070504 5.595210 6.486542 7.000408 4.797433 1.408866 0.000000 4.844242 3.375905 6.266374 6.116056 7.049613 6.765654 5.992926 6.520981 6.809742 5.647488 4.705687 4.220571 5.768607 4.468075 3.159728 4.601824 5.064524 2.538406 3.417829 5.288129 4.238979 5.916397 5.316921 5.743582 5.686369 6.672702 5.878624 6.893249 6.782754 7.225122 7.806614 4.969114 1.408932 2.414745 0.000000 7.246644 5.731747 8.854613 8.829967 9.590486 9.296295 7.975398 8.458235 8.813361 7.331528 7.047617 6.284776 8.026475 6.978328 4.958188 6.188254 6.955271 3.768225 4.013773 5.947758 4.892072 6.105212 6.276747 7.176306 7.371960 8.118545 6.762766 7.389494 6.864099 7.853960 8.276050 6.172453 2.441670 1.394247 2.791756 0.000000 7.368431 5.384460 8.867234 8.882204 9.746440 9.063376 8.046473 8.259687 9.034934 7.490074 7.694823 7.101457 8.739337 7.688152 3.964390 4.818913 5.734241 2.662191 2.393167 4.537256 3.522005 4.627264 5.176714 5.716598 6.167223 6.557682 5.121295 5.479917 4.864052 5.893554 6.405012 4.552070 2.159035 1.087702 3.401613 2.151369 0.000000 5.591032 4.546172 7.081342 6.941273 7.727123 7.714829 6.618760 7.295196 7.313406 6.150627 5.023182 4.340751 5.984879 4.775739 4.532295 5.980944 6.457849 3.808150 4.565020 6.350086 5.306648 6.844525 6.342485 7.072775 6.981487 8.030169 7.097986 8.079874 7.863169 8.474291 8.969769 6.305173 2.438408 2.785964 1.394145 2.415986 3.873636 0.000000 4.079395 2.725818 5.339002 5.098927 6.144696 5.870259 5.456341 5.992003 6.233914 5.294881 3.982230 3.716271 5.062583 3.621829 2.933327 4.338250 4.591026 2.770613 3.765687 5.441097 4.482770 6.220017 5.339965 5.497137 5.315018 6.373777 5.889621 7.015860 7.072451 7.274079 7.908972 4.871420 2.160101 3.400720 1.085603 3.876756 4.301694 2.149554 0.000000 6.766290 5.606255 8.350457 8.276233 8.991521 8.936969 7.590944 8.228448 8.312059 6.979588 6.242957 5.445340 7.166305 6.096757 5.282611 6.664846 7.291773 4.294467 4.809558 6.638037 5.583824 6.928735 6.768276 7.704403 7.733608 8.676129 7.485649 8.301346 7.903347 8.755759 9.182042 6.823795 2.824161 2.419182 2.422761 1.398012 3.402652 1.398569 3.403161 0.000000 8.250620 6.739465 9.893598 9.898965 10.615937 10.318827 8.869173 9.332979 9.703234 8.157333 8.040786 7.226129 8.990904 8.008762 5.869442 7.008546 7.834364 4.625982 4.690285 6.516227 5.518363 6.508526 6.924312 7.929394 8.191539 8.853784 7.366231 7.843372 7.190529 8.337348 8.694281 6.889366 3.421643 2.151588 3.878274 1.086549 2.472315 3.403180 4.963168 2.158770 0.000000 5.505232 4.875862 6.901868 6.707290 7.438046 7.658835 6.598808 7.391248 7.157405 6.191758 4.604850 3.937718 5.475248 4.250955 5.222958 6.682313 7.036166 4.685106 5.515707 7.168098 6.169614 7.716029 7.039136 7.766548 7.563537 8.712836 7.913678 8.979061 8.831121 9.360098 9.849436 7.100885 3.418377 3.872529 2.149778 3.402593 4.960141 1.086782 2.468439 2.158517 4.304189 0.000000 7.488818 6.548472 9.078919 9.005889 9.636840 9.736638 8.246832 8.960066 8.880865 7.588292 6.753106 5.889024 7.586792 6.603265 6.353133 7.747419 8.360859 5.380736 5.873653 7.612054 6.585225 7.841671 7.705596 8.767532 8.765275 9.750047 8.521148 9.327682 8.890680 9.807577 10.186717 7.907691 3.910531 3.404641 3.407254 2.159704 4.300290 2.160208 4.299386 1.086372 2.490615 2.489863 0.000000 0.2909409 0.2300477 0.1460357 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1101.77145675278 -1101.77145675 1 1.006581745310e+03 -5.715087641339e+03 2.010541846329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1477546114. IVT= 640068 IEndB= 640068 NGot= 5502926848 MDV= 4046634835 LenX= 4046634835 LenY= 4046513290 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926086 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1480670844. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.79D+02 1.68D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.88D+01 1.05D+00. 129 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.64D-01 8.94D-02. 129 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 9.87D-04 3.38D-03. 129 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.16D-06 1.54D-04. 90 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.11D-09 3.09D-06. 4 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 8.41D-13 7.10D-08. 3 vectors produced by pass 7 Test12= 1.93D-14 1.00D-09 XBig12= 1.09D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 742 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.033 -2.846 227.027 -35.925 -21.267 351.235 486.858 -1.435 283.870 -41.209 -31.524 391.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5416.900S 2024-07-19T10:54:28.000 -10.22210 -10.20592 -10.20486 -10.20004 -10.19937 -10.19885 -10.19837 -10.19573 -10.19539 -10.19492 -10.19467 -10.19417 -6.60146 -4.76307 -4.76306 -4.76042 -4.16744 -2.35450 -2.33518 -2.33432 -0.89523 -0.86685 -0.81551 -0.79496 -0.78135 -0.75668 -0.75446 -0.73787 -0.71761 -0.71710 -0.67567 -0.61876 -0.60827 -0.58224 -0.57476 -0.55356 -0.52391 -0.51363 -0.50700 -0.49123 -0.47585 -0.46998 -0.46387 -0.45262 -0.45226 -0.44724 -0.44010 -0.43672 -0.43064 -0.42832 -0.42637 -0.42585 -0.41846 -0.41227 -0.40659 -0.39517 -0.39146 -0.38685 -0.37817 -0.36836 -0.36757 -0.35233 -0.35185 -0.33356 -0.31766 -0.30986 -0.30837 -0.29404 -0.27965 -0.26566 -0.25450 -0.23150 -0.13743 -0.05190 -0.02659 -0.01671 -0.01164 -0.00908 0.02058 0.03281 0.04292 0.04964 0.05784 0.08122 0.08698 0.08851 0.09205 0.09832 0.10100 0.10488 0.11267 0.11665 0.11902 0.12052 0.12811 0.13617 0.14161 0.14204 0.15106 0.15237 0.15510 0.16126 0.16556 0.16772 0.17189 0.17323 0.17620 0.18184 0.18764 0.18876 0.19182 0.19703 0.20397 0.21478 0.22728 0.23446 0.24837 0.26420 0.26550 0.27324 0.28451 0.29306 0.30573 0.30583 0.31741 0.32457 0.32726 0.35696 0.37571 0.39266 0.40727 0.41589 0.42523 0.47666 0.48269 0.49311 0.49844 0.50111 0.50436 0.50924 0.52358 0.52938 0.54720 0.55346 0.56121 0.57001 0.57596 0.58407 0.59405 0.59713 0.60543 0.61278 0.61788 0.62250 0.62424 0.62996 0.63224 0.64680 0.65071 0.65883 0.67346 0.68190 0.68892 0.69351 0.69665 0.70728 0.71335 0.71567 0.71987 0.72736 0.74092 0.75009 0.75991 0.77659 0.78247 0.79621 0.79969 0.82062 0.82474 0.82921 0.83390 0.83651 0.83927 0.84476 0.85654 0.85919 0.86715 0.87040 0.87492 0.87631 0.88308 0.89125 0.89898 0.90061 0.91256 0.91478 0.91846 0.92513 0.92920 0.93030 0.93214 0.93987 0.96275 0.96777 0.97915 0.98688 0.99642 1.00167 1.01719 1.02375 1.03287 1.03722 1.04192 1.05153 1.08394 1.09712 1.12278 1.13045 1.15268 1.16399 1.17265 1.18282 1.20919 1.23638 1.26450 1.27799 1.28866 1.29916 1.33112 1.33854 1.34604 1.37082 1.37781 1.41347 1.42825 1.44136 1.45272 1.45946 1.47013 1.48921 1.49640 1.51704 1.52033 1.53543 1.61428 1.62584 1.64516 1.67226 1.68184 1.68725 1.70770 1.76458 1.77851 1.78863 1.79932 1.80414 1.81097 1.83089 1.83687 1.86001 1.88088 1.88988 1.90421 1.90761 1.91694 1.93704 1.97638 1.98778 2.00525 2.01822 2.05105 2.07304 2.08190 2.08559 2.10980 2.12072 2.13351 2.13424 2.15218 2.16973 2.20726 2.21061 2.21115 2.22065 2.22498 2.23514 2.24137 2.24496 2.24525 2.26133 2.26369 2.26778 2.27493 2.29817 2.30093 2.32797 2.33250 2.35426 2.38529 2.41235 2.47840 2.50336 2.52255 2.58007 2.59432 2.60798 2.63968 2.68597 2.70788 2.72236 2.74299 2.75305 2.75488 2.76574 2.80011 2.88712 2.97279 3.14467 3.40455 43.65212 43.72818 43.92850 87.92072 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 P Au C H H H C H H H C H H H C C H C H C H H H C H H C C H H H H C C C C H C H C H H H 0.649382 -0.298163 -0.656369 0.215451 0.201679 0.212337 -0.654045 0.209884 0.201445 0.213801 -0.658742 0.215601 0.200928 0.214429 -0.050628 -0.363173 0.231028 -0.248063 0.144218 -0.550905 0.251736 0.216927 0.247835 -0.376719 0.243757 0.212357 0.312357 -0.533437 0.223014 0.213931 0.245575 0.181777 0.164874 -0.195919 -0.183179 -0.139278 0.142471 -0.151454 0.184943 -0.138457 0.148240 0.150003 0.148548 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 11 15 16 18 20 24 27 28 33 34 35 36 38 40 P Au C C C C C C C C C C C C C C C C 0.649382 -0.298163 -0.026901 -0.028915 -0.027785 -0.050628 0.049632 -0.103845 0.165593 0.079396 0.312357 0.149084 0.164874 -0.053448 0.001764 0.008963 -0.001451 0.010090 1.00000 -3.23825865e+00 -1.54362458e+00 1.69176522e+00 4.20032562e+02 -2.84648241e+00 2.27027443e+02 -3.59248888e+01 -2.12674946e+01 3.51234941e+02 -11.5180 -1.8129 0.0009 0.0015 0.0016 10.8835 21.5425 24.3533 39.4135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1355 24.3460 38.8065 40.5382 44.2861 62.6255 66.2242 91.4102 108.1004 124.9274 142.8465 154.6363 161.5964 180.8658 196.7000 197.9859 209.2183 215.7012 246.0061 253.3666 255.7752 267.2059 284.2988 332.7321 352.4716 383.5975 417.4963 434.0091 444.3503 496.8294 504.4288 513.5505 561.3048 632.4712 642.6767 667.1809 694.5278 706.8773 737.4199 739.5410 770.4037 804.0554 820.1687 822.8758 854.4857 858.1550 883.1172 883.4603 908.4442 924.1308 947.3560 966.8032 977.4979 986.5191 989.5309 1001.7572 1002.6856 1011.3142 1013.1506 1036.7577 1055.9334 1059.4069 1094.7657 1120.1127 1161.1890 1184.0568 1196.2750 1217.9168 1246.7636 1268.5967 1305.8197 1330.8497 1352.1977 1352.5303 1357.9962 1362.3385 1366.7405 1374.2929 1381.9893 1391.5676 1400.9394 1438.8999 1462.6272 1476.5093 1477.8733 1478.8483 1486.0474 1488.3457 1488.8595 1498.0244 1506.7096 1513.6121 1525.4943 1539.2269 1543.7291 1594.3677 1631.2801 1653.2470 2785.2045 3013.2931 3049.1030 3060.3021 3061.7202 3062.5686 3068.8367 3097.7140 3099.0869 3109.3027 3113.2762 3146.7134 3147.5505 3148.0247 3153.3909 3154.4672 3155.9534 3164.1976 3171.1491 3180.9807 3185.3946 3187.7005 3198.0952 3205.2186 3215.3769 4.1376 3.8314 4.2931 4.0260 3.1488 4.1114 3.5092 3.3217 1.1813 2.8312 3.8931 3.0154 3.4171 3.7441 3.5291 1.1047 1.1722 1.1514 2.6500 2.3601 2.3977 1.1456 2.6354 3.9519 3.6637 4.5604 2.9816 2.1168 2.3176 3.3745 2.4835 2.5955 3.6668 6.0974 5.0229 4.0965 4.0719 1.8267 4.1593 4.1795 1.7575 2.2101 1.1599 1.6159 1.2683 3.4071 1.2409 1.2393 1.3998 1.5790 1.5590 1.7152 1.3560 1.3824 1.3783 1.4014 1.3284 1.5206 5.3710 1.5882 2.0640 1.9417 2.1060 1.6220 1.4452 1.2743 1.0987 1.1393 2.6446 1.1521 1.4548 2.6035 1.2101 1.2105 1.4372 1.2804 1.9566 1.1975 1.2222 1.3754 1.4453 1.2872 1.1170 1.0526 1.0488 1.0493 2.1489 1.0485 1.0511 1.0433 1.1365 1.1860 1.3498 2.1345 1.2514 5.1341 5.1070 5.3997 1.0659 1.0535 1.0615 1.0328 1.0326 1.0328 1.0849 1.0717 1.0683 1.0612 1.0958 1.1043 1.1048 1.1047 1.1042 1.1041 1.1034 1.1057 1.1111 1.0871 1.1085 1.0866 1.0903 1.0938 1.0979 0.0011 0.0013 0.0038 0.0039 0.0036 0.0095 0.0091 0.0164 0.0081 0.0260 0.0468 0.0425 0.0526 0.0722 0.0804 0.0255 0.0302 0.0316 0.0945 0.0893 0.0924 0.0482 0.1255 0.2578 0.2682 0.3954 0.3062 0.2349 0.2696 0.4908 0.3723 0.4033 0.6807 1.4371 1.2223 1.0744 1.1572 0.5378 1.3326 1.3468 0.6146 0.8419 0.4597 0.6446 0.5456 1.4783 0.5702 0.5699 0.6807 0.7945 0.8243 0.9446 0.7634 0.7927 0.7952 0.8286 0.7869 0.9163 3.2483 1.0058 1.3559 1.2840 1.4871 1.1990 1.1481 1.0526 0.9264 0.9957 2.4220 1.0924 1.4616 2.7169 1.3036 1.3047 1.5616 1.4001 2.1534 1.3325 1.3754 1.5693 1.6712 1.5702 1.4080 1.3521 1.3496 1.3521 2.7959 1.3684 1.3728 1.3795 1.5201 1.6009 1.8507 2.9796 1.7571 7.6894 8.0071 8.6955 4.8716 5.6358 5.8146 5.6987 5.7031 5.7073 6.0200 6.0592 6.0454 6.0449 6.2577 6.4423 6.4490 6.4502 6.4693 6.4728 6.4751 6.5225 6.5834 6.4808 6.6272 6.5057 6.5704 6.6209 6.6879 0.6880 2.9453 4.0740 1.8123 2.0501 0.4587 1.0850 0.4292 7.8149 3.3603 9.4904 7.0469 0.3437 0.3626 4.3291 0.4722 0.9571 0.4115 16.8780 1.4751 1.1687 33.3550 0.6265 8.6837 8.0246 5.3058 2.6446 1.3343 24.4966 57.4451 117.2892 16.7167 2.7120 1.9803 9.3832 8.2667 194.8782 29.2208 11.9216 12.8461 54.0576 19.5703 0.0092 3.8298 3.1751 25.4668 9.2117 7.2875 2.1262 25.6185 31.3438 83.1480 2.7932 40.4803 41.4377 182.6238 65.9317 53.6114 0.8194 13.7636 3.8605 15.1152 11.8788 8.2639 127.0215 28.5026 0.1780 6.7964 14.9014 36.0056 104.1681 17.3052 10.1556 9.5410 88.9960 19.8669 1.3601 0.3730 68.4950 5.6354 74.7024 5.5199 14.6184 0.0242 0.1386 0.3648 35.2927 18.9460 20.8152 10.7365 4.7180 33.8509 22.1224 21.8295 20.6512 231.9004 39.7214 1.6203 549.5280 28.3789 45.0171 11.5671 4.6144 6.3813 78.3567 1.6527 15.5671 2.2667 12.2138 20.6026 1.2380 1.8460 4.9693 4.6442 1.5508 4.9636 4.3249 11.1435 4.1755 3.9587 15.6246 54.3461 40.8196 -0.04 0.05 -0.05 -0.01 -0.02 -0.03 -0.04 0.11 0.00 -0.02 0.11 0.04 -0.06 0.15 -0.01 -0.03 0.10 0.01 -0.08 0.07 -0.10 -0.08 0.07 -0.09 -0.10 0.11 -0.11 -0.09 0.03 -0.14 -0.06 0.06 -0.07 -0.06 0.02 -0.11 -0.08 0.10 -0.08 -0.04 0.05 -0.04 0.00 -0.04 -0.02 -0.01 -0.04 -0.04 -0.03 -0.08 -0.06 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.09 0.00 0.16 0.07 0.02 0.11 0.12 0.06 0.22 0.10 -0.09 0.19 0.03 -0.08 0.01 0.06 -0.15 0.03 0.00 -0.09 -0.05 0.05 0.00 0.08 0.02 0.08 0.07 0.03 0.17 0.10 -0.03 0.08 0.00 0.05 0.06 0.11 -0.01 0.00 -0.05 0.01 -0.01 0.03 0.03 0.13 0.09 0.02 -0.14 0.01 0.05 0.14 0.15 0.02 0.22 0.10 0.04 -0.13 0.06 0.01 -0.24 -0.05 0.05 0.01 0.13 0.06 0.25 0.20 0.04 -0.23 0.05 0.07 0.02 0.17 0.06 0.02 -0.03 -0.01 -0.01 -0.01 0.07 0.02 -0.04 0.05 0.03 -0.01 0.11 0.04 -0.05 0.06 -0.01 -0.07 0.09 0.02 -0.08 0.08 -0.01 -0.10 0.13 0.03 -0.09 0.09 0.02 -0.07 0.09 0.07 0.01 0.09 0.08 0.03 0.12 0.08 0.00 0.07 0.08 0.04 -0.04 -0.02 0.00 -0.04 -0.03 0.00 -0.07 -0.06 -0.03 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.06 0.02 0.24 0.03 0.04 0.18 0.09 0.10 0.32 0.07 -0.09 0.28 0.00 -0.07 0.04 0.05 -0.15 0.07 -0.04 -0.07 -0.03 0.01 0.03 0.14 -0.03 0.14 0.12 -0.03 0.23 0.17 -0.08 0.15 0.03 0.00 0.12 0.16 -0.04 0.01 -0.02 -0.04 -0.01 -0.02 -0.05 -0.11 -0.06 -0.04 0.08 -0.01 -0.06 -0.11 -0.10 -0.05 -0.18 -0.07 -0.04 0.08 -0.04 -0.03 0.16 0.03 -0.06 -0.01 -0.08 -0.07 -0.19 -0.13 -0.04 0.16 -0.02 -0.07 -0.02 -0.11 0.03 -0.01 0.00 -0.03 0.06 -0.02 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