Gaussian 09 GINC-KIMIK2082 AAGUIRRE Title Card Required EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RwB97XD GenECP FOpt #p wb97xd/genecp opt freq=noraman scrf=(solvent=toluene,smd) nosymm scf(conver=7,xqc,maxcycle=100) 415.19762199999974 0 1 AuxInfo=1/0/N:43,42,36,31,35,32,34,33;4,8,12,3;19,23,27,18;47,46,45,51;16,17;1;2/E:(4,5)(6,7);2*(1,2,3);(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;;2.3,3-1,4.1;1.1,2.1;;/rA:51RuHP4CHHHCHHHCHHHC2O1P4CHHHCHHHCHHHC3C3C3C3C3C3HHHHHC3C3HOC3CHHHO1/rB:s1;s1;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s12;s12;s1;s16;s1;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;;s31;s32;s33;s34;s31s35;s31;s32;s34;s35;s36;s1s33;s1s42;s43;s1;s45;s46;s47;s47;s47;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29119.inp" -scrdir="/scratch/" nprocshared=8 mem=24000MB #p wb97xd/genecp opt freq=noraman scrf=(solvent=toluene,smd) nosymm sc 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=32201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,6=7,7=100,8=3,13=1,38=5,53=13/2,8 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=32205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=7,7=100,8=3,13=1,38=5,53=13/2,8 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 Title Card Required 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 51 102 1 31 12 1 1 1 12 1 1 1 12 1 1 1 12 16 31 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 1 16 12 12 1 1 1 16 101.9037000 1.0078250 30.9737634 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 15.9949146 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 1 0 0 0 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 1 1 3 3 3 4 4 4 8 8 8 12 12 12 16 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 33 33 34 34 35 35 36 42 43 45 46 46 47 47 47 2 3 16 18 42 43 45 4 8 12 5 6 7 9 10 11 13 14 15 17 19 23 27 20 21 22 24 25 26 28 29 30 32 36 37 33 38 34 42 35 39 36 40 41 43 44 46 47 51 48 49 50 1.6035 2.3637 1.8671 2.3695 2.3005 2.244 2.2378 1.8327 1.8336 1.8325 1.0953 1.0943 1.0944 1.0941 1.0951 1.094 1.0944 1.0952 1.0936 1.1566 1.8332 1.8299 1.8343 1.0932 1.094 1.0954 1.0951 1.0943 1.0937 1.094 1.0953 1.0942 1.3933 1.3936 1.086 1.3986 1.0841 1.4065 1.4487 1.3905 1.0861 1.3962 1.0861 1.0861 1.2383 1.0724 1.28 1.5245 1.245 1.094 1.0925 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 2 2 3 3 3 3 16 16 16 18 18 18 42 43 1 1 1 4 4 8 3 3 3 5 5 6 3 3 3 9 9 10 3 3 3 13 13 14 1 1 1 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 32 32 36 31 31 33 32 32 34 33 33 35 34 34 36 31 31 35 1 33 1 1 45 45 47 46 46 46 48 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 42 42 43 45 46 46 46 47 47 47 47 47 47 3 16 18 42 43 16 42 43 45 18 42 45 42 43 45 45 45 4 8 12 8 12 12 5 6 7 6 7 7 9 10 11 10 11 11 13 14 15 14 15 15 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 36 37 37 33 38 38 34 42 42 35 39 39 36 40 40 35 41 41 33 43 44 46 47 51 51 48 49 50 49 50 50 91.3346 81.5943 87.1499 75.7818 106.638 90.1522 87.3503 93.2542 87.0017 91.1744 157.1657 95.3307 90.7582 85.6861 94.5951 107.1872 76.5414 116.4589 116.5502 113.7826 102.5643 103.1153 102.4294 111.4252 109.4698 109.1925 109.2324 109.2063 108.2556 109.4052 110.4769 110.0967 109.3462 108.3444 109.1346 109.6803 111.2921 108.6982 109.1664 108.2197 109.7286 115.9527 116.5578 114.3632 102.4686 102.613 102.9401 108.8362 109.8533 110.8888 108.8079 109.4182 109.0048 111.1286 109.7126 108.3761 109.1611 109.6315 108.794 109.3048 111.1664 109.5709 109.4017 108.1864 109.1563 120.3836 119.4491 120.1672 120.3028 120.4291 119.2681 119.0586 123.8598 117.0777 120.4154 119.3624 120.222 120.1546 119.6034 120.2419 119.6849 120.183 120.1321 132.496 155.6478 116.9987 121.7715 115.3533 125.6585 118.9699 110.0774 111.8559 108.7513 109.9274 107.4443 108.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 3 16 1 42 2 3 16 1 42 1 1 1 16 43 1 1 1 16 43 45 18 43 17 44 45 18 43 17 44 3 2 2 4 8 3 2 2 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4845 188.2322 177.4901 180.5227 183.0745 181.5669 176.2462 184.3719 165.7649 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 2 2 16 16 16 42 42 42 43 43 43 45 45 45 4 4 4 8 8 8 12 12 12 2 2 2 16 16 16 42 42 42 43 43 43 45 45 45 2 3 16 18 45 2 3 18 45 3 16 18 42 43 1 1 1 8 8 8 12 12 12 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 1 23 23 23 27 27 27 1 1 1 19 19 19 27 27 27 1 1 1 19 19 19 23 23 23 36 36 37 37 32 32 37 37 31 31 38 38 32 32 42 42 32 32 34 34 33 33 39 39 34 34 40 40 1 1 45 45 45 51 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 45 45 46 46 46 46 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 42 42 42 42 42 43 43 43 43 45 45 45 45 45 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 36 36 36 36 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 36 36 36 36 46 46 47 47 47 47 47 47 4 8 12 4 8 12 4 8 12 4 8 12 4 8 12 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 33 33 33 33 33 44 44 44 44 46 46 46 46 46 5 6 7 5 6 7 5 6 7 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 38 33 38 35 41 35 41 34 42 34 42 35 39 35 39 1 43 1 43 36 40 36 40 31 41 31 41 47 51 48 49 50 48 49 50 -15.6513 105.702 -135.4072 65.9442 -172.7025 -53.8117 -91.3499 30.0035 148.8942 -122.4009 -1.0475 117.8432 161.2742 -77.3724 41.5183 -175.3375 62.9413 -56.7175 -54.9193 -176.6405 63.7006 64.4243 -57.2968 -176.9557 -160.7011 78.5202 -41.5575 117.776 -3.0027 -123.0804 -84.9775 154.2437 34.1661 -53.7684 -174.5471 65.3752 22.3321 -98.4466 141.4757 -16.0132 76.0372 -8.0475 -102.8803 162.0735 169.1221 -98.5086 83.3996 -12.3777 -121.992 -32.1189 59.4941 151.7152 143.9376 -176.7179 -55.7846 62.5662 54.7868 175.7201 -65.9291 -51.3749 69.5584 -172.0908 56.3125 176.7408 -62.6478 -175.2495 -54.8212 65.7902 -68.5604 51.8679 172.4793 61.0363 -178.0588 -57.1026 -66.0214 54.8835 175.8397 -172.2859 -51.381 69.5751 -61.616 57.4187 177.9747 66.4725 -174.4928 -53.9368 173.0011 -67.9643 52.5917 179.2053 -59.981 58.6806 51.5003 172.314 -69.0244 -54.7762 66.0375 -175.3009 60.7575 -178.3735 -57.6352 -172.8281 -51.9591 68.7791 -66.662 54.207 174.9453 -0.0101 179.9113 179.9548 -0.1237 -0.0684 179.8807 179.9669 -0.0841 0.0734 -179.1946 -179.849 0.883 -0.059 -179.9307 179.2583 -0.6133 4.6844 176.8911 -174.597 -2.3903 -0.0189 -179.8824 179.8517 -0.0118 0.0827 -179.8664 179.9453 -0.0038 179.8499 -1.7322 -136.5235 -14.0039 106.0154 44.9457 167.4653 -72.5154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84366 LenC2= 15300 LenP2D= 47908. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 496 RedAO= T EigKep= 1.51D-06 NBF= 496 NBsUse= 494 1.00D-06 EigRej= 9.42D-07 NBFU= 494 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00221 0.00268 0.00332 0.00450 0.00529 0.00639 0.00669 0.00704 0.00725 0.00767 0.00943 0.01262 0.01628 0.01880 0.02062 0.02118 0.02143 0.02158 0.02167 0.02178 0.02183 0.02209 0.02410 0.02556 0.02728 0.02772 0.03119 0.03427 0.04240 0.05052 0.05441 0.05714 0.05750 0.05779 0.05785 0.05821 0.05839 0.05916 0.05968 0.06013 0.06038 0.06056 0.06085 0.06243 0.06687 0.07060 0.07339 0.07413 0.07715 0.07739 0.07865 0.09495 0.10302 0.10611 0.11752 0.12812 0.13132 0.13343 0.13463 0.13770 0.13875 0.14039 0.14769 0.15243 0.15802 0.15908 0.15944 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16019 0.16030 0.16045 0.16076 0.16124 0.16223 0.16461 0.16551 0.16752 0.17342 0.20465 0.21994 0.22001 0.23487 0.23613 0.23656 0.23706 0.23738 0.23813 0.23990 0.24520 0.24787 0.25539 0.26881 0.28424 0.30438 0.34101 0.34139 0.34204 0.34216 0.34223 0.34233 0.34247 0.34301 0.34319 0.34322 0.34333 0.34339 0.34347 0.34352 0.34358 0.34369 0.34402 0.34433 0.34527 0.34592 0.34751 0.35270 0.35272 0.35276 0.35290 0.35574 0.36976 0.39476 0.41674 0.42227 0.42485 0.45533 0.46447 0.46650 0.47106 0.68921 0.70480 0.83550 1.30114 RFO step: Lambda=-4.19688225D-09. 1 2 0.00019002 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3.03415 4.46139 3.55455 4.47685 4.28537 4.18660 4.19683 3.46148 3.46308 3.46129 2.07130 2.06926 2.06953 2.06902 2.07126 2.06844 2.06941 2.07141 2.06759 2.18017 3.46122 3.45649 3.46554 2.06717 2.06844 2.07175 2.07125 2.06900 2.06822 2.06856 2.07162 2.06861 2.63256 2.63270 2.05318 2.64336 2.04953 2.65778 2.74048 2.62727 2.05334 2.63768 2.05310 2.05312 2.34832 2.02841 2.42484 2.87863 2.34558 2.06818 2.06522 2.07241 1.59514 1.39424 1.54449 1.32261 1.87831 1.56802 1.54818 1.61137 1.51283 1.58650 2.71529 1.65895 1.57987 1.51798 1.63190 1.90584 1.35307 2.02937 2.04065 1.98329 1.79072 1.80002 1.78591 1.95344 1.91168 1.90764 1.90219 1.90400 1.88357 1.91226 1.93422 1.92765 1.90084 1.88862 1.89944 1.92032 1.94716 1.90199 1.90162 1.88145 1.91013 2.01641 2.03508 2.01004 1.78521 1.78902 1.79290 1.90358 1.92344 1.93939 1.89434 1.90294 1.89950 1.94297 1.91770 1.89829 1.90038 1.90713 1.89680 1.91307 1.94180 1.92164 1.90322 1.88495 1.89813 2.10155 2.08405 2.09759 2.10066 2.10132 2.08120 2.07579 2.15996 2.04744 2.10293 2.08214 2.09812 2.09728 2.08780 2.09811 2.08816 2.09795 2.09707 2.33750 2.69443 2.08699 2.10474 2.00992 2.19451 2.07849 1.91890 1.95352 1.90012 1.91940 1.87227 1.89760 3.10797 3.13964 3.27255 3.07236 3.15310 3.22980 3.15507 3.09843 3.24542 2.85935 -0.27883 1.84297 -2.36475 1.11529 -3.04610 -0.97063 -1.60073 0.52107 2.59654 -2.15854 -0.03674 2.03873 2.77455 -1.38684 0.68863 -3.12934 1.05156 -1.05214 -1.01227 -3.11455 1.06493 1.06276 -1.03951 3.13997 -2.85740 1.32801 -0.77506 2.03204 -0.06573 -2.16880 -1.53514 2.65027 0.54720 -0.97708 -3.07485 1.10526 0.37195 -1.72582 2.45429 -0.18715 1.41451 -0.09973 -1.72851 2.91601 3.03248 -1.64145 1.50612 -0.13907 -2.05347 -0.49059 1.10140 2.70313 2.60444 -3.08586 -0.97415 1.08611 0.94788 3.05959 -1.16334 -0.90333 1.20837 -3.01455 0.97539 3.07341 -1.10342 -3.06540 -0.96738 1.13897 -1.20334 0.89468 3.00103 1.00886 3.12158 -1.05053 -1.20330 0.90942 3.02050 -3.05818 -0.94546 1.16562 -1.11896 0.95894 3.06597 1.11028 -3.09501 -0.98798 2.96405 -1.24124 0.86579 3.12062 -1.05592 1.01837 0.90333 3.00998 -1.19892 -0.94744 1.15921 -3.04969 1.05230 -3.12452 -1.01884 -3.02658 -0.92021 1.18547 -1.17874 0.92762 3.03331 0.00098 3.14109 3.14143 -0.00165 -0.00090 3.13916 -3.14134 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0.00008 -0.00003 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00007 -0.00022 -0.00020 -0.00023 -0.00019 -0.00017 -0.00020 3.03413 4.46137 3.55458 4.47691 4.28532 4.18655 4.19687 3.46147 3.46308 3.46129 2.07130 2.06926 2.06954 2.06903 2.07126 2.06844 2.06941 2.07141 2.06759 2.18016 3.46121 3.45647 3.46553 2.06716 2.06843 2.07175 2.07125 2.06900 2.06822 2.06856 2.07162 2.06861 2.63256 2.63270 2.05318 2.64337 2.04953 2.65778 2.74051 2.62728 2.05334 2.63768 2.05310 2.05312 2.34833 2.02841 2.42480 2.87863 2.34560 2.06818 2.06523 2.07241 1.59512 1.39422 1.54454 1.32260 1.87832 1.56803 1.54821 1.61141 1.51281 1.58646 2.71527 1.65897 1.57987 1.51796 1.63188 1.90585 1.35307 2.02938 2.04067 1.98324 1.79075 1.80004 1.78589 1.95346 1.91166 1.90765 1.90220 1.90399 1.88356 1.91225 1.93424 1.92765 1.90083 1.88862 1.89944 1.92034 1.94719 1.90197 1.90161 1.88143 1.91013 2.01641 2.03511 2.01000 1.78518 1.78905 1.79292 1.90360 1.92346 1.93937 1.89435 1.90292 1.89949 1.94298 1.91773 1.89826 1.90039 1.90714 1.89678 1.91304 1.94186 1.92164 1.90323 1.88494 1.89811 2.10155 2.08405 2.09759 2.10067 2.10132 2.08120 2.07578 2.15998 2.04742 2.10293 2.08214 2.09812 2.09728 2.08780 2.09810 2.08816 2.09795 2.09708 2.33756 2.69437 2.08713 2.10475 2.00994 2.19453 2.07846 1.91890 1.95354 1.90011 1.91940 1.87228 1.89757 3.10793 3.13966 3.27253 3.07237 3.15308 3.22981 3.15505 3.09838 3.24546 2.85922 -0.27870 1.84315 -2.36461 1.11539 -3.04594 -0.97051 -1.60060 0.52126 2.59668 -2.15841 -0.03656 2.03887 2.77467 -1.38665 0.68877 -3.12921 1.05173 -1.05200 -1.01207 -3.11431 1.06514 1.06291 -1.03933 3.14013 -2.85739 1.32805 -0.77505 2.03208 -0.06567 -2.16876 -1.53513 2.65030 0.54721 -0.97706 -3.07481 1.10528 0.37197 -1.72578 2.45431 -0.18718 1.41444 -0.09990 -1.72859 2.91594 3.03255 -1.64138 1.50615 -0.13903 -2.05333 -0.49045 1.10151 2.70324 2.60454 -3.08540 -0.97369 1.08655 0.94830 3.06001 -1.16294 -0.90292 1.20879 -3.01415 0.97544 3.07345 -1.10336 -3.06531 -0.96729 1.13907 -1.20323 0.89479 3.00116 1.00864 3.12139 -1.05073 -1.20350 0.90924 3.02031 -3.05841 -0.94567 1.16540 -1.11883 0.95911 3.06612 1.11041 -3.09483 -0.98782 2.96421 -1.24104 0.86597 3.12083 -1.05568 1.01858 0.90355 3.01023 -1.19869 -0.94724 1.15944 -3.04949 1.05257 -3.12423 -1.01854 -3.02632 -0.91993 1.18576 -1.17850 0.92789 3.03358 0.00097 3.14110 3.14143 -0.00163 -0.00091 3.13916 -3.14135 -0.00128 0.00011 -3.13801 -3.14003 0.00504 -0.00126 3.14074 3.13708 -0.00410 0.09850 -3.13952 -3.03967 0.00550 0.00134 -3.13987 -3.14067 0.00130 -0.00025 -3.14032 3.14096 0.00089 3.11819 -0.04825 -2.35554 -0.21689 1.88128 0.80914 2.94779 -1.23722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000854 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.021043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 1 1 3 3 3 4 4 4 8 8 8 12 12 12 16 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 33 33 34 34 35 35 36 42 43 45 46 46 47 47 47 2 3 16 18 42 43 45 4 8 12 5 6 7 9 10 11 13 14 15 17 19 23 27 20 21 22 24 25 26 28 29 30 32 36 37 33 38 34 42 35 39 36 40 41 43 44 46 47 51 48 49 50 1.6056 2.3609 1.881 2.369 2.2677 2.2155 2.2209 1.8317 1.8326 1.8316 1.0961 1.095 1.0951 1.0949 1.0961 1.0946 1.0951 1.0961 1.0941 1.1537 1.8316 1.8291 1.8339 1.0939 1.0946 1.0963 1.0961 1.0949 1.0945 1.0946 1.0963 1.0947 1.3931 1.3932 1.0865 1.3988 1.0846 1.4064 1.4502 1.3903 1.0866 1.3958 1.0865 1.0865 1.2427 1.0734 1.2832 1.5233 1.2412 1.0944 1.0929 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 2 2 3 3 3 3 16 16 16 18 18 18 42 43 1 1 1 4 4 8 3 3 3 5 5 6 3 3 3 9 9 10 3 3 3 13 13 14 1 1 1 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 32 32 36 31 31 33 32 32 34 33 33 35 34 34 36 31 31 35 1 33 1 1 45 45 47 46 46 46 48 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 42 42 43 45 46 46 46 47 47 47 47 47 47 3 16 18 42 43 16 42 43 45 18 42 45 42 43 45 45 45 4 8 12 8 12 12 5 6 7 6 7 7 9 10 11 10 11 11 13 14 15 14 15 15 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 36 37 37 33 38 38 34 42 42 35 39 39 36 40 40 35 41 41 33 43 44 46 47 51 51 48 49 50 49 50 50 91.395 79.8843 88.493 75.7797 107.6192 89.841 88.7041 92.3249 86.6785 90.8995 155.5749 95.0509 90.5199 86.9736 93.5009 109.1966 77.5252 116.2746 116.9206 113.6343 102.6008 103.1335 102.3249 111.9237 109.5314 109.2996 108.9876 109.091 107.9207 109.5646 110.8227 110.446 108.9102 108.2102 108.8299 110.0259 111.5643 108.976 108.9546 107.799 109.4427 115.5317 116.6014 115.1667 102.2849 102.5036 102.7255 109.0671 110.2049 111.1187 108.5379 109.0306 108.8334 111.3241 109.8762 108.764 108.884 109.2704 108.6788 109.611 111.257 110.1021 109.0465 107.9998 108.7547 120.4097 119.4073 120.183 120.3591 120.3967 119.2441 118.9339 123.7564 117.3095 120.4889 119.2978 120.2133 120.1654 119.6218 120.2127 119.6429 120.2036 120.1534 133.9288 154.3792 119.576 120.5929 115.1599 125.7364 119.0889 109.9451 111.9287 108.8688 109.9735 107.2729 108.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 3 16 1 42 2 3 16 1 1 1 1 16 43 1 1 1 16 45 18 43 17 44 45 18 43 17 3 2 2 4 8 3 2 2 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.888 187.5034 176.033 180.6594 185.0541 180.7725 177.5268 185.9489 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2 2 2 16 16 16 42 42 42 43 43 43 45 45 45 4 4 4 8 8 8 12 12 12 2 2 2 16 16 16 42 42 42 43 43 43 45 45 45 2 3 16 18 45 2 3 18 45 3 16 18 42 43 1 1 1 8 8 8 12 12 12 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 1 23 23 23 27 27 27 1 1 1 19 19 19 27 27 27 1 1 1 19 19 19 23 23 23 36 36 37 37 32 32 37 37 31 31 38 38 32 32 42 42 32 32 34 34 33 33 39 39 34 34 40 40 1 1 45 45 45 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 45 45 46 46 46 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 42 42 42 42 42 43 43 43 43 45 45 45 45 45 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 36 36 36 36 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 36 36 36 36 46 46 47 47 47 47 47 4 8 12 4 8 12 4 8 12 4 8 12 4 8 12 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 33 33 33 33 33 44 44 44 44 46 46 46 46 46 5 6 7 5 6 7 5 6 7 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 38 33 38 35 41 35 41 34 42 34 42 35 39 35 39 1 43 1 43 36 40 36 40 31 41 31 41 47 51 48 49 50 48 49 -15.9759 105.5942 -135.4901 63.9013 -174.5285 -55.6128 -91.7151 29.8551 148.7708 -123.675 -2.1048 116.8109 158.97 -79.4598 39.4559 -179.2981 60.2501 -60.2829 -57.9989 -178.4507 61.0163 60.8919 -59.5598 179.9071 -163.7171 76.0893 -44.4079 116.4275 -3.7661 -124.2633 -87.9572 151.8493 31.3521 -55.9826 -176.1762 63.3266 21.3112 -98.8823 140.6205 -10.7226 81.0455 -5.7142 -99.0361 167.0751 173.748 -94.0479 86.2942 -7.9682 -117.6552 -28.109 63.1056 154.8778 149.2232 -176.8066 -55.8149 62.2292 54.3097 175.3015 -66.6544 -51.757 69.2348 -172.7211 55.8857 176.0936 -63.2214 -175.6347 -55.4267 65.2582 -68.9464 51.2615 171.9465 57.8031 178.8532 -60.1908 -68.944 52.1061 173.062 -175.221 -54.1709 66.7851 -64.1116 54.9433 175.6671 63.6142 -177.3308 -56.6071 169.8273 -71.1178 49.6059 178.7981 -60.4997 58.3481 51.7571 172.4592 -68.693 -54.2842 66.4179 -174.7343 60.2922 -179.022 -58.3752 -173.4101 -52.7244 67.9224 -67.5369 53.1489 173.7957 0.0561 179.9713 179.9905 -0.0943 -0.0518 179.8607 -179.9858 -0.0732 0.0058 -179.7937 -179.9104 0.2901 -0.0721 179.9517 179.7402 -0.2359 5.6389 -179.8791 -174.1636 0.3184 0.0769 -179.9013 -179.9472 0.0746 -0.0145 -179.9272 179.9635 0.0509 178.6614 -2.7606 -134.9501 -12.4153 107.8027 46.3707 168.9055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 sdd 4 8 12 16 19 23 27 31 32 33 34 35 36 42 43 46 47 2 5 6 7 9 10 11 13 14 15 20 21 22 24 25 26 28 29 30 37 38 39 40 41 44 48 49 50 17 45 51 3 18 6-31+g* 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 1 No pseudopotential on this center. 3 15 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 15 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 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 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 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 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 51 51 51 1.00e+00 60 F Grimme-D2 -0.0527705847 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.19762199999974 AuxInfo=1/0/N:43,42,36,31,35,32,34,33;4,8,12,3;19,23,27,18;47,46,45,51;16,17;1;2/E:(4,5)(6,7);2*(1,2,3);(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;;2.3,3-1,4.1;1.1,2.1;;/rA:51RuHP4CHHHCHHHCHHHC2O1P4CHHHCHHHCHHHC3C3C3C3C3C3HHHHHC3C3HOC3CHHHO1/rB:s1;s1;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s12;s12;s1;s16;s1;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;;s31;s32;s33;s34;s31s35;s31;s32;s34;s35;s36;s1s33;s1s42;s43;s1;s45;s46;s47;s47;s47;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2775625 0.1613613 0.1322909 -10.40212 -10.37356 -10.33305 -10.32908 -10.31190 -10.30931 -10.30911 -10.30862 -10.30791 -10.30726 -10.28687 -10.28653 -10.28297 -10.28253 -10.28075 -10.27856 -10.26376 -6.68871 -6.68533 -4.83626 -4.83612 -4.83284 -4.83278 -4.83277 -4.82943 -3.10531 -1.95282 -1.93504 -1.93137 -1.20997 -1.12232 -1.03023 -0.97445 -0.90012 -0.87091 -0.86697 -0.85664 -0.84258 -0.80034 -0.79255 -0.78996 -0.78812 -0.78608 -0.72496 -0.70980 -0.64831 -0.64699 -0.63339 -0.62823 -0.61356 -0.58829 -0.57025 -0.55346 -0.53961 -0.53730 -0.53238 -0.52719 -0.52646 -0.52228 -0.52026 -0.51675 -0.51432 -0.51161 -0.50951 -0.50650 -0.50330 -0.50090 -0.49053 -0.48626 -0.48468 -0.47933 -0.47473 -0.46983 -0.46578 -0.45305 -0.44669 -0.43882 -0.42875 -0.42300 -0.41816 -0.41606 -0.41434 -0.40721 -0.40575 -0.39467 -0.38543 -0.34079 -0.34035 -0.33663 -0.33060 -0.32420 -0.30792 -0.30254 -0.28672 -0.28166 0.01977 0.03879 0.04644 0.04843 0.05438 0.05798 0.06193 0.07108 0.08183 0.08306 0.08492 0.08916 0.09071 0.09393 0.09664 0.09756 0.09955 0.10415 0.10896 0.11185 0.11916 0.11941 0.12168 0.12439 0.12739 0.12951 0.13237 0.13304 0.13763 0.14360 0.14524 0.14741 0.15047 0.15120 0.15303 0.15641 0.15974 0.16050 0.16626 0.16752 0.17023 0.17443 0.17564 0.17762 0.18015 0.18444 0.18548 0.18799 0.19275 0.19402 0.19825 0.20043 0.20228 0.20430 0.20714 0.21064 0.21209 0.21408 0.21619 0.21881 0.21936 0.22290 0.22511 0.22816 0.23013 0.23122 0.23316 0.23893 0.24289 0.24642 0.24865 0.25139 0.25236 0.25389 0.25768 0.26351 0.26413 0.26989 0.27354 0.27511 0.28132 0.28324 0.28418 0.28734 0.29051 0.29307 0.29506 0.29887 0.30007 0.30527 0.30701 0.31055 0.31550 0.32033 0.32254 0.32586 0.32873 0.33090 0.33260 0.33480 0.33963 0.34587 0.34981 0.35176 0.35816 0.36113 0.36219 0.36762 0.36943 0.37155 0.37621 0.37998 0.38890 0.39530 0.39644 0.39957 0.40636 0.40892 0.41078 0.41635 0.42102 0.42266 0.42880 0.43472 0.43702 0.44841 0.44955 0.45345 0.45934 0.46130 0.46615 0.46846 0.47017 0.47359 0.48271 0.48914 0.49263 0.50012 0.50357 0.51524 0.52095 0.52718 0.53590 0.53871 0.54269 0.55894 0.56179 0.57774 0.58598 0.59353 0.60411 0.62182 0.62768 0.63873 0.65337 0.65983 0.66601 0.68924 0.69960 0.70202 0.71078 0.72256 0.72750 0.75730 0.76784 0.77059 0.78029 0.79170 0.79690 0.79853 0.80763 0.81069 0.81795 0.82588 0.82712 0.83453 0.84461 0.84991 0.85518 0.85828 0.86674 0.86969 0.87275 0.88291 0.88904 0.89604 0.89941 0.90465 0.90819 0.91311 0.91761 0.92892 0.93154 0.94698 0.95166 0.95551 0.95884 0.96237 0.96957 0.97131 0.97486 0.97842 0.98156 0.98959 0.99899 1.00449 1.00877 1.01738 1.02620 1.03199 1.03780 1.04473 1.04649 1.05578 1.06816 1.06968 1.08294 1.08652 1.09071 1.10211 1.10581 1.11153 1.11821 1.12144 1.13224 1.13401 1.14192 1.14374 1.14741 1.15297 1.15393 1.16587 1.17700 1.17737 1.18253 1.19145 1.19950 1.20272 1.20679 1.21694 1.23390 1.23555 1.24808 1.24893 1.25216 1.26149 1.27437 1.27971 1.28770 1.30383 1.31015 1.32109 1.32923 1.34027 1.34747 1.34841 1.36176 1.36569 1.38877 1.41960 1.42942 1.43762 1.44340 1.44670 1.45933 1.46141 1.47948 1.48529 1.49671 1.50195 1.51212 1.52876 1.53513 1.54168 1.54705 1.55241 1.56190 1.56838 1.57439 1.58195 1.58628 1.59452 1.60248 1.60393 1.63077 1.63955 1.64534 1.66379 1.67622 1.68829 1.72146 1.73112 1.75019 1.75350 1.77937 1.78718 1.79774 1.80301 1.80617 1.81537 1.81986 1.83285 1.84154 1.87538 1.89104 1.92718 1.93491 1.94551 1.95277 1.96393 1.96850 1.97969 1.98588 2.01195 2.02093 2.02446 2.03222 2.03967 2.04438 2.05308 2.06089 2.06645 2.07434 2.09090 2.09769 2.10787 2.11946 2.12367 2.14783 2.17698 2.18533 2.20871 2.21918 2.22812 2.23017 2.24165 2.25717 2.26701 2.27871 2.29014 2.31924 2.34793 2.36724 2.37281 2.37471 2.38134 2.38331 2.38743 2.38891 2.38994 2.39185 2.39533 2.39817 2.40283 2.40590 2.41184 2.41751 2.42357 2.43163 2.43406 2.44418 2.44591 2.45068 2.45636 2.59978 2.63790 2.65893 2.67430 2.72554 2.72809 2.73988 2.74284 2.75320 2.77164 2.83357 2.84452 2.85595 2.86968 2.88226 2.94039 2.96387 2.97561 3.02144 3.17014 3.22856 3.24060 3.29437 3.39198 3.47126 3.58534 35.12835 35.24670 35.59950 46.43671 5.1097 1.6660 5.1347 7.4330 -168.6528 -148.2997 -163.7092 -1.8912 -3.4551 3.9616 -8.4323 11.9209 -3.4886 -1.8912 -3.4551 3.9616 -141.7840 -305.7568 -220.5110 -92.7478 -94.4168 -66.2805 -24.7708 -84.3685 -110.1669 16.1502 -3069.0943 -3867.4565 -5417.7977 -79.9645 -1087.6591 -224.5085 -552.6466 -1061.6814 -444.0113 -1246.6364 -1406.8838 -1747.0737 -132.4938 -452.3928 -3.2979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.19762199999974 AuxInfo=1/0/N:43,42,36,31,35,32,34,33;4,8,12,3;19,23,27,18;47,46,45,51;16,17;1;2/E:(4,5)(6,7);2*(1,2,3);(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;;2.3,3-1,4.1;1.1,2.1;;/rA:51RuHP4CHHHCHHHCHHHC2O1P4CHHHCHHHCHHHC3C3C3C3C3C3HHHHHC3C3HOC3CHHHO1/rB:s1;s1;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s12;s12;s1;s16;s1;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;;s31;s32;s33;s34;s31s35;s31;s32;s34;s35;s36;s1s33;s1s42;s43;s1;s45;s46;s47;s47;s47;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774733 0.1623621 0.1320410 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 51 MxSgA2= 51. Grimme-D2 -0.0525767804 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0523510579 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524487695 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524421606 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524302562 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524251735 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524297549 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524527884 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524511993 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524502315 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524563124 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524565105 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524582850 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524599098 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524601021 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 Grimme-D2 -0.0524608352 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84366 LenC2= 15307 LenP2D= 47884. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 496 RedAO= T EigKep= 1.52D-06 NBF= 496 NBsUse= 494 1.00D-06 EigRej= 9.17D-07 NBFU= 494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 513 514 515 516 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1666.25874358517 -1666.05753875594 0.201204829228 -1667.69503811902 -1.637499363081 -1667.76171427092 -0.066676151899 -1667.79271002969 -0.030995758770 -1667.79593062138 -0.003220591695 -1667.79637949383 -0.000448872446 -1667.79647964949 -0.000100155663 -1667.79650972492 -0.000030075428 -1667.79651239309 -0.000002668166 -1667.79651302758 -0.000000634494 -1667.79651322593 -0.000000198354 -1667.79651325975 -0.000000033812 -1667.79651326453 -0.000000004788 -1667.79651326549 -0.000000000958 -1667.79651326579 -0.000000000300 -1667.79651327 16 1.599151101262e+03 -9.239202972407e+03 3.299846259003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 833745 IEndB= 833745 NGot= 3145728000 MDV= 3145176418 LenX= 3145176418 LenY= 3144904456 Requested convergence on RMS density matrix=1.00D-07 within 100 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.01031977e+00 6.55436207e-01 2.02013317e+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 44 45 46 47 48 49 50 51 44 1 15 6 1 1 1 6 1 1 1 6 1 1 1 6 8 15 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 6 6 1 8 6 6 1 1 1 8 0.003420969 0.000490964 0.000386803 -0.000583489 -0.000090282 0.000531843 -0.000138836 -0.000904960 -0.001149725 0.000945073 -0.000218582 -0.001590112 -0.000420274 0.000433660 0.000518118 -0.000483447 -0.000164373 0.000230986 -0.000288388 0.000239951 0.000575736 -0.001442279 -0.001215136 0.000114342 0.000405298 0.000420885 -0.000347939 0.000601706 0.000622024 0.000001767 0.000465134 0.000551943 0.000205911 0.001050350 -0.001083777 0.001632690 -0.000437734 -0.000074820 -0.000548911 -0.000321695 0.000584953 -0.000380163 -0.000224099 0.000185450 -0.000517573 -0.005344081 -0.000977032 -0.002209062 0.003979384 0.000902495 0.001077900 -0.000989615 0.000437592 -0.000785662 -0.001241111 0.000887231 0.001663662 -0.000095776 -0.000215802 -0.000403209 0.000546204 -0.000144646 -0.000208937 0.000358710 -0.000390778 -0.000507098 0.001585664 0.001295916 0.000218237 -0.000412251 -0.000587317 -0.000109928 -0.000377894 -0.000218508 0.000138894 -0.000386915 -0.000363434 -0.000419833 -0.000770027 0.001193346 -0.001533164 0.000207592 -0.000222244 0.000507733 0.000356186 -0.000540058 0.000405722 0.000487711 -0.000629141 0.000442149 0.000688320 0.000115905 -0.000388006 0.000350662 -0.000140335 0.000467356 0.000343036 -0.000043911 -0.000101702 -0.000165051 0.000032611 0.000734382 -0.000764553 0.000023535 -0.000142262 -0.000030929 -0.000082974 -0.000437247 -0.000209859 -0.000040425 0.000156256 -0.000117331 -0.000103945 -0.000103966 0.000131703 -0.000024346 -0.000235524 0.000212935 0.000010031 0.000110251 0.000048396 0.000022753 0.000226157 -0.000811198 0.000022280 0.000541296 -0.000588649 -0.000129646 -0.000731990 0.000307126 0.000266838 -0.000368479 0.002413129 0.001464223 0.002334155 -0.006057454 -0.004358487 -0.000192477 -0.000255663 0.000102191 0.001093599 -0.000220124 -0.000168508 -0.000078588 0.000456257 0.000281453 -0.000097437 0.000063570 -0.000142711 -0.000310009 0.003753609 0.002687947 -0.000416939 0.006057454 0.001145106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1667.79712313348 -1667.79712375211 -0.000000618626 -1667.79712378156 -0.000000029447 -1667.79712378229 -0.000000000734 -1667.79712378435 -0.000000002057 -1667.79712378462 -0.000000000267 -1667.79712378450 0.000000000117 -1667.79712378 7 1.599148279634e+03 -9.244390553648e+03 3.302483546705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 833745 IEndB= 833745 NGot= 3145728000 MDV= 3145176418 LenX= 3145176418 LenY= 3144904456 Requested convergence on RMS density matrix=1.00D-07 within 100 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT94801.200S 2018-04-26T05:31:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Ru H P C H H H C H H H C H H H C O P C H H H C H H H C H H H C C C C C C H H H H H C C H O C C H H H O 0.195041 0.048682 0.631997 -0.837111 0.246096 0.270239 0.268846 -0.867685 0.274822 0.248894 0.280331 -0.865334 0.272027 0.243648 0.283445 -0.063656 -0.187893 0.853828 -0.911354 0.286833 0.261917 0.245541 -0.913902 0.245213 0.264559 0.307576 -0.845073 0.267564 0.243842 0.270536 -0.696753 0.226822 -0.039957 -0.145224 -0.333918 -0.221806 0.232620 0.248037 0.239355 0.231352 0.229870 -0.124687 -0.536976 0.297466 -0.451279 0.686978 -1.037718 0.238825 0.226253 0.235736 -0.524465 0.00000 -10.40387 -10.37521 -10.33062 -10.32568 -10.30998 -10.30767 -10.30709 -10.30629 -10.30538 -10.30530 -10.28648 -10.28625 -10.28287 -10.28246 -10.28067 -10.27885 -10.26488 -6.68830 -6.68516 -4.83585 -4.83571 -4.83268 -4.83261 -4.83233 -4.82924 -3.10587 -1.95288 -1.93531 -1.93258 -1.21320 -1.12509 -1.03327 -0.97247 -0.89748 -0.87040 -0.86684 -0.85490 -0.84009 -0.80174 -0.79196 -0.78952 -0.78776 -0.78586 -0.72260 -0.70792 -0.64830 -0.64535 -0.63393 -0.62875 -0.61149 -0.58955 -0.56823 -0.55189 -0.54031 -0.53779 -0.53215 -0.52884 -0.52653 -0.52170 -0.52040 -0.51548 -0.51338 -0.51136 -0.50903 -0.50677 -0.50500 -0.50183 -0.48946 -0.48552 -0.48366 -0.47904 -0.47324 -0.46889 -0.46513 -0.45449 -0.44511 -0.43697 -0.42990 -0.42318 -0.41819 -0.41592 -0.41449 -0.40588 -0.40576 -0.39555 -0.38419 -0.34368 -0.33880 -0.33688 -0.33260 -0.32400 -0.30862 -0.30447 -0.28625 -0.27883 0.02162 0.03911 0.04700 0.05013 0.05437 0.05797 0.06220 0.07118 0.08247 0.08305 0.08521 0.08930 0.09100 0.09386 0.09642 0.09749 0.09980 0.10391 0.10996 0.11266 0.11803 0.11988 0.12220 0.12545 0.12757 0.12966 0.13176 0.13426 0.13769 0.14341 0.14498 0.14775 0.15034 0.15131 0.15307 0.15593 0.16050 0.16105 0.16542 0.16686 0.16975 0.17411 0.17521 0.17769 0.18008 0.18419 0.18573 0.18801 0.19336 0.19473 0.19842 0.20015 0.20191 0.20390 0.20646 0.21124 0.21208 0.21471 0.21790 0.21892 0.22092 0.22395 0.22500 0.22861 0.23031 0.23246 0.23378 0.23870 0.24368 0.24568 0.24912 0.25241 0.25333 0.25440 0.25803 0.26300 0.26374 0.27086 0.27385 0.27481 0.28062 0.28344 0.28519 0.28914 0.29216 0.29432 0.29657 0.29878 0.30152 0.30373 0.30649 0.31191 0.31528 0.31983 0.32380 0.32608 0.32735 0.33115 0.33282 0.33637 0.34057 0.34566 0.34962 0.35262 0.35724 0.36156 0.36351 0.36777 0.36940 0.37107 0.37702 0.37891 0.38753 0.39124 0.39639 0.40009 0.40695 0.40939 0.41247 0.41864 0.42263 0.42409 0.42878 0.43583 0.44073 0.44846 0.45064 0.45437 0.45675 0.46133 0.46471 0.46684 0.47280 0.47473 0.48354 0.49145 0.49388 0.50157 0.50450 0.51587 0.52332 0.52811 0.53483 0.53763 0.54299 0.55859 0.56819 0.57767 0.58778 0.59302 0.60296 0.62287 0.62829 0.64281 0.65400 0.65829 0.66270 0.68648 0.69759 0.70552 0.71486 0.72492 0.73252 0.75735 0.76426 0.77435 0.78446 0.79396 0.79781 0.80184 0.80799 0.81248 0.81874 0.82525 0.82668 0.83571 0.84398 0.85081 0.85288 0.85854 0.86435 0.86955 0.87137 0.88289 0.88794 0.89433 0.90090 0.91065 0.91177 0.91215 0.92115 0.93010 0.93472 0.94593 0.95494 0.95670 0.95925 0.96290 0.96990 0.97101 0.97685 0.98090 0.98479 0.99107 0.99999 1.00232 1.00732 1.02186 1.02898 1.03195 1.03942 1.04276 1.05039 1.05541 1.06571 1.07419 1.08268 1.08730 1.09002 1.10277 1.10624 1.11379 1.11737 1.12012 1.13209 1.13343 1.14191 1.14411 1.14625 1.15390 1.15759 1.16686 1.17394 1.17657 1.18481 1.19468 1.20055 1.20747 1.20875 1.21963 1.22637 1.23564 1.24534 1.25062 1.25287 1.26240 1.27339 1.27671 1.29004 1.30415 1.31345 1.32190 1.32967 1.34257 1.34671 1.35008 1.35473 1.36715 1.38405 1.41598 1.43253 1.43777 1.44241 1.45183 1.45678 1.46217 1.48082 1.49090 1.49435 1.50509 1.51382 1.52714 1.53315 1.54490 1.54781 1.55489 1.56241 1.56941 1.57019 1.58275 1.58749 1.59422 1.59979 1.61507 1.63058 1.64545 1.64756 1.66122 1.68331 1.69420 1.72143 1.73126 1.75169 1.75511 1.78215 1.78935 1.79740 1.80594 1.80710 1.81774 1.82243 1.83768 1.84502 1.87416 1.89620 1.92658 1.94322 1.94763 1.95184 1.96773 1.97442 1.98139 1.99226 2.01295 2.02012 2.02697 2.03547 2.04009 2.04443 2.04875 2.06013 2.07037 2.07915 2.09604 2.09968 2.11042 2.11615 2.13034 2.15519 2.18185 2.18853 2.20997 2.22212 2.23153 2.23621 2.24293 2.25811 2.26765 2.27923 2.29657 2.32638 2.35062 2.36711 2.37329 2.37708 2.38076 2.38167 2.38801 2.38904 2.39056 2.39375 2.39664 2.40095 2.40349 2.40640 2.41098 2.41713 2.42332 2.43268 2.43506 2.44380 2.44968 2.45224 2.46147 2.59843 2.64153 2.66209 2.68195 2.72807 2.72924 2.74033 2.74363 2.75663 2.76610 2.83346 2.84637 2.85484 2.86931 2.88166 2.94570 2.96605 2.97519 3.02022 3.17029 3.23166 3.24050 3.29612 3.38830 3.47694 3.58032 35.12210 35.26999 35.58784 46.44348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Ru H P C H H H C H H H C H H H C O P C H H H C H H H C H H H C C C C C C H H H H H C C H O C C H H H O 0.255181 0.045454 0.627718 -0.834627 0.245427 0.269298 0.270452 -0.875661 0.273074 0.248934 0.278835 -0.866072 0.274073 0.244503 0.280867 -0.056803 -0.182757 0.903863 -0.925194 0.283863 0.265348 0.245222 -0.916713 0.246137 0.264950 0.306331 -0.852624 0.267885 0.243950 0.270878 -0.674940 0.266908 -0.045706 -0.163103 -0.335928 -0.220994 0.231576 0.245520 0.237876 0.230330 0.229016 -0.197363 -0.586314 0.287966 -0.427243 0.682015 -1.050357 0.239101 0.227314 0.236462 -0.513926 0.00000 1.89405518e+00 6.21156634e-01 1.76691176e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8142 1.5788 4.4910 6.7704 -169.3583 -148.0608 -163.2260 -1.7300 -3.3130 2.6034 -9.1432 12.1542 -3.0110 -1.7300 -3.3130 2.6034 -146.8367 -303.3264 -233.4237 -92.8654 -94.2571 -70.2029 -29.7548 -93.7944 -115.5491 14.3776 -3077.8740 -3853.7830 -5429.2006 -42.9211 -1123.4008 -189.5687 -481.1228 -1084.9136 -411.2012 -1242.4712 -1417.2603 -1764.0401 -112.9761 -464.4436 -1.8089 0 -1667.7971238 4.439E-8 6.313E-6 -6.7977555,9.0363425,-2.238587,-1.2862018,-2.4631418,1.935598 C01 [X(C17H28O3P2Ru1)] 1.8940552 0.6211566 1.7669118 @ 0.000006607 0.000017382 0.000008133 -0.000000786 0.000006580 -0.000005050 0.000004745 -0.000000043 0.000008533 0.000013639 0.000009508 -0.000011690 0.000007695 0.000007150 -0.000005797 0.000006052 0.000007391 -0.000003403 0.000005751 0.000008068 -0.000001362 0.000000857 -0.000006220 -0.000004842 0.000008223 -0.000003511 -0.000005330 0.000014159 0.000000272 -0.000006250 0.000009256 -0.000002827 -0.000003920 0.000011442 -0.000003803 -0.000000651 0.000006494 0.000006581 -0.000006926 0.000008533 0.000003538 -0.000007659 0.000007471 0.000001447 -0.000004996 -0.000019269 0.000000702 0.000000592 0.000010138 0.000009964 0.000000284 -0.000009306 -0.000010903 -0.000000062 -0.000012709 0.000003488 0.000010777 -0.000005579 -0.000006917 0.000001902 -0.000005124 -0.000009401 0.000001583 -0.000010467 -0.000006770 0.000005105 -0.000001213 0.000004498 0.000007214 -0.000012191 0.000002761 0.000007544 -0.000011648 0.000006416 0.000001625 -0.000007393 0.000004287 0.000003923 -0.000013969 0.000002803 -0.000001922 -0.000009737 0.000002131 0.000004516 -0.000006495 -0.000001923 0.000009470 -0.000006565 -0.000002323 0.000005223 0.000000384 0.000003367 0.000000698 -0.000001088 0.000002625 0.000005215 0.000003909 0.000002855 0.000001372 0.000000069 -0.000005257 -0.000000272 0.000000295 -0.000002908 -0.000000219 0.000000459 -0.000000797 0.000000847 -0.000000833 0.000006471 0.000000178 0.000001209 0.000006190 0.000000891 0.000000601 -0.000007670 -0.000000016 0.000001053 -0.000006118 0.000000069 -0.000000015 0.000001366 -0.000000247 -0.000005315 -0.000013916 -0.000006629 -0.000001944 0.000000188 -0.000004326 0.000002391 -0.000007702 0.000002700 0.000002895 -0.000008788 -0.000007975 0.000007702 0.000005112 0.000007779 -0.000003023 -0.000006549 0.000000356 0.000002525 -0.000003849 -0.000000504 0.000004534 -0.000007033 -0.000003816 0.000001095 -0.000006103 0.000000696 -0.000005512 -0.000001809 -0.000003359 415.19762199999974 AuxInfo=1/0/N:43,42,36,31,35,32,34,33;4,8,12,3;19,23,27,18;47,46,45,51;16,17;1;2/E:(4,5)(6,7);2*(1,2,3);(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;;2.3,3-1,4.1;1.1,2.1;;/rA:51RuHP4CHHHCHHHCHHHC2O1P4CHHHCHHHCHHHC3C3C3C3C3C3HHHHHC3C3HOC3CHHHO1/rB:s1;s1;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s12;s12;s1;s16;s1;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;;s31;s32;s33;s34;s31s35;s31;s32;s34;s35;s36;s1s33;s1s42;s43;s1;s45;s46;s47;s47;s47;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2082 AAGUIRRE Title Card Required EM64L-G09RevD.01 RwB97XD GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 0 0 0 0 0 0 0 415.19762199999974 AuxInfo=1/0/N:43,42,36,31,35,32,34,33;4,8,12,3;19,23,27,18;47,46,45,51;16,17;1;2/E:(4,5)(6,7);2*(1,2,3);(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;;2.3,3-1,4.1;1.1,2.1;;/rA:51RuHP4CHHHCHHHCHHHC2O1P4CHHHCHHHCHHHC3C3C3C3C3C3HHHHHC3C3HOC3CHHHO1/rB:s1;s1;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s12;s12;s1;s16;s1;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;;s31;s32;s33;s34;s31s35;s31;s32;s34;s35;s36;s1s33;s1s42;s43;s1;s45;s46;s47;s47;s47;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 44 45 46 47 48 49 50 51 102 1 31 12 1 1 1 12 1 1 1 12 1 1 1 12 16 31 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 1 16 12 12 1 1 1 16 101.9037000 1.0078250 30.9737634 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 15.9949146 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 1 0 0 0 1 1 1 0 -221.7600000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -5.6000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-29120.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 1 1 3 3 3 4 4 4 8 8 8 12 12 12 16 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 33 33 34 34 35 35 36 42 43 45 46 46 47 47 47 2 3 16 18 42 43 45 4 8 12 5 6 7 9 10 11 13 14 15 17 19 23 27 20 21 22 24 25 26 28 29 30 32 36 37 33 38 34 42 35 39 36 40 41 43 44 46 47 51 48 49 50 1.6056 2.3609 1.881 2.369 2.2677 2.2155 2.2209 1.8317 1.8326 1.8316 1.0961 1.095 1.0951 1.0949 1.0961 1.0946 1.0951 1.0961 1.0941 1.1537 1.8316 1.8291 1.8339 1.0939 1.0946 1.0963 1.0961 1.0949 1.0945 1.0946 1.0963 1.0947 1.3931 1.3932 1.0865 1.3988 1.0846 1.4064 1.4502 1.3903 1.0866 1.3958 1.0865 1.0865 1.2427 1.0734 1.2832 1.5233 1.2412 1.0944 1.0929 1.0967 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 2 2 3 3 3 3 16 16 16 18 18 18 42 43 1 1 1 4 4 8 3 3 3 5 5 6 3 3 3 9 9 10 3 3 3 13 13 14 1 1 1 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 32 32 36 31 31 33 32 32 34 33 33 35 34 34 36 31 31 35 1 33 1 1 45 45 47 46 46 46 48 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 42 42 43 45 46 46 46 47 47 47 47 47 47 3 16 18 42 43 16 42 43 45 18 42 45 42 43 45 45 45 4 8 12 8 12 12 5 6 7 6 7 7 9 10 11 10 11 11 13 14 15 14 15 15 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 36 37 37 33 38 38 34 42 42 35 39 39 36 40 40 35 41 41 33 43 44 46 47 51 51 48 49 50 49 50 50 91.395 79.8843 88.493 75.7797 107.6192 89.841 88.7041 92.3249 86.6785 90.8995 155.5749 95.0509 90.5199 86.9736 93.5009 109.1966 77.5252 116.2746 116.9206 113.6343 102.6008 103.1335 102.3249 111.9237 109.5314 109.2996 108.9876 109.091 107.9207 109.5646 110.8227 110.446 108.9102 108.2102 108.8299 110.0259 111.5643 108.976 108.9546 107.799 109.4427 115.5317 116.6014 115.1667 102.2849 102.5036 102.7255 109.0671 110.2049 111.1187 108.5379 109.0306 108.8334 111.3241 109.8762 108.764 108.884 109.2704 108.6788 109.611 111.257 110.1021 109.0465 107.9998 108.7547 120.4097 119.4073 120.183 120.3591 120.3967 119.2441 118.9339 123.7564 117.3095 120.4889 119.2978 120.2133 120.1654 119.6218 120.2127 119.6429 120.2036 120.1534 133.9288 154.3792 119.576 120.5929 115.1599 125.7364 119.0889 109.9451 111.9287 108.8688 109.9735 107.2729 108.7242 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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 3 16 1 42 2 3 16 1 42 1 1 1 16 43 1 1 1 16 43 45 18 43 17 44 45 18 43 17 44 3 2 2 4 8 3 2 2 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.0736 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 179.888 187.5034 176.033 180.6594 185.0541 180.7725 177.5268 185.9489 163.8284 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 2 2 16 16 16 42 42 42 43 43 43 45 45 45 4 4 4 8 8 8 12 12 12 2 2 2 16 16 16 42 42 42 43 43 43 45 45 45 2 3 16 18 45 2 3 18 45 3 16 18 42 43 1 1 1 8 8 8 12 12 12 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 1 23 23 23 27 27 27 1 1 1 19 19 19 27 27 27 1 1 1 19 19 19 23 23 23 36 36 37 37 32 32 37 37 31 31 38 38 32 32 42 42 32 32 34 34 33 33 39 39 34 34 40 40 1 1 45 45 45 51 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 45 45 46 46 46 46 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 42 42 42 42 42 43 43 43 43 45 45 45 45 45 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 36 36 36 36 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 36 36 36 36 46 46 47 47 47 47 47 47 4 8 12 4 8 12 4 8 12 4 8 12 4 8 12 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 19 23 27 33 33 33 33 33 44 44 44 44 46 46 46 46 46 5 6 7 5 6 7 5 6 7 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 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172.4592 -68.693 -54.2842 66.4179 -174.7343 60.2922 -179.022 -58.3752 -173.4101 -52.7244 67.9224 -67.5369 53.1489 173.7957 0.0561 179.9713 179.9905 -0.0943 -0.0518 179.8607 -179.9858 -0.0732 0.0058 -179.7937 -179.9104 0.2901 -0.0721 179.9517 179.7402 -0.2359 5.6389 -179.8791 -174.1636 0.3184 0.0769 -179.9013 -179.9472 0.0746 -0.0145 -179.9272 179.9635 0.0509 178.6614 -2.7606 -134.9501 -12.4153 107.8027 46.3707 168.9055 -70.8765 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|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 Red2BG is reusing G-inverse. 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. 0.00051 0.00084 0.00142 0.00157 0.00191 0.00201 0.00219 0.00263 0.00306 0.00323 0.00439 0.00489 0.00743 0.00988 0.01624 0.01693 0.01714 0.01797 0.01821 0.01898 0.01985 0.01991 0.02129 0.02255 0.02342 0.02456 0.02566 0.02685 0.02757 0.02924 0.02991 0.03206 0.03910 0.03958 0.03967 0.04098 0.04143 0.04200 0.04224 0.04240 0.04261 0.04309 0.04334 0.04445 0.04458 0.04525 0.04677 0.05185 0.05333 0.05389 0.05559 0.05910 0.05951 0.06179 0.06923 0.07636 0.08029 0.08129 0.08668 0.09448 0.09773 0.11134 0.11369 0.11413 0.11526 0.11578 0.11582 0.11617 0.11640 0.11704 0.11889 0.11979 0.12117 0.12312 0.12518 0.12526 0.12623 0.12771 0.13036 0.13122 0.13173 0.13643 0.13952 0.14104 0.14164 0.14184 0.14373 0.14661 0.14824 0.14862 0.15200 0.15257 0.16518 0.17573 0.19436 0.19601 0.19849 0.21998 0.22153 0.22308 0.22409 0.22478 0.23053 0.23440 0.23522 0.24050 0.26656 0.29553 0.30708 0.34419 0.34424 0.34432 0.34469 0.34490 0.34527 0.34559 0.34775 0.34790 0.34828 0.34847 0.34952 0.34986 0.35097 0.35180 0.35261 0.35263 0.35323 0.35394 0.35458 0.35529 0.35842 0.36628 0.36795 0.36865 0.36935 0.38367 0.40156 0.40277 0.42807 0.45117 0.48295 0.48668 0.52432 0.55718 0.71656 0.79899 1.13423 Angle between quadratic step and forces= 77.86 degrees. 1 2 0.00038653 0.00000011 0.00000010 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3.03415 4.46139 3.55455 4.47685 4.28537 4.18660 4.19683 3.46148 3.46308 3.46129 2.07130 2.06926 2.06953 2.06902 2.07126 2.06844 2.06941 2.07141 2.06759 2.18017 3.46122 3.45649 3.46554 2.06717 2.06844 2.07175 2.07125 2.06900 2.06822 2.06856 2.07162 2.06861 2.63256 2.63270 2.05318 2.64336 2.04953 2.65778 2.74048 2.62727 2.05334 2.63768 2.05310 2.05312 2.34832 2.02841 2.42484 2.87863 2.34558 2.06818 2.06522 2.07241 1.59514 1.39424 1.54449 1.32261 1.87831 1.56802 1.54818 1.61137 1.51283 1.58650 2.71529 1.65895 1.57987 1.51798 1.63190 1.90584 1.35307 2.02937 2.04065 1.98329 1.79072 1.80002 1.78591 1.95344 1.91168 1.90764 1.90219 1.90400 1.88357 1.91226 1.93422 1.92765 1.90084 1.88862 1.89944 1.92032 1.94716 1.90199 1.90162 1.88145 1.91013 2.01641 2.03508 2.01004 1.78521 1.78902 1.79290 1.90358 1.92344 1.93939 1.89434 1.90294 1.89950 1.94297 1.91770 1.89829 1.90038 1.90713 1.89680 1.91307 1.94180 1.92164 1.90322 1.88495 1.89813 2.10155 2.08405 2.09759 2.10066 2.10132 2.08120 2.07579 2.15996 2.04744 2.10293 2.08214 2.09812 2.09728 2.08780 2.09811 2.08816 2.09795 2.09707 2.33750 2.69443 2.08699 2.10474 2.00992 2.19451 2.07849 1.91890 1.95352 1.90012 1.91940 1.87227 1.89760 3.10797 3.13964 3.27255 3.07236 3.15310 3.22980 3.15507 3.09843 3.24542 2.85935 -0.27883 1.84297 -2.36475 1.11529 -3.04610 -0.97063 -1.60073 0.52107 2.59654 -2.15854 -0.03674 2.03873 2.77455 -1.38684 0.68863 -3.12934 1.05156 -1.05214 -1.01227 -3.11455 1.06493 1.06276 -1.03951 3.13997 -2.85740 1.32801 -0.77506 2.03204 -0.06573 -2.16880 -1.53514 2.65027 0.54720 -0.97708 -3.07485 1.10526 0.37195 -1.72582 2.45429 -0.18715 1.41451 -0.09973 -1.72851 2.91601 3.03248 -1.64145 1.50612 -0.13907 -2.05347 -0.49059 1.10140 2.70313 2.60444 -3.08586 -0.97415 1.08611 0.94788 3.05959 -1.16334 -0.90333 1.20837 -3.01455 0.97539 3.07341 -1.10342 -3.06540 -0.96738 1.13897 -1.20334 0.89468 3.00103 1.00886 3.12158 -1.05053 -1.20330 0.90942 3.02050 -3.05818 -0.94546 1.16562 -1.11896 0.95894 3.06597 1.11028 -3.09501 -0.98798 2.96405 -1.24124 0.86579 3.12062 -1.05592 1.01837 0.90333 3.00998 -1.19892 -0.94744 1.15921 -3.04969 1.05230 -3.12452 -1.01884 -3.02658 -0.92021 1.18547 -1.17874 0.92762 3.03331 0.00098 3.14109 3.14143 -0.00165 -0.00090 3.13916 -3.14134 -0.00128 0.00010 -3.13799 -3.14003 0.00506 -0.00126 3.14075 3.13706 -0.00412 0.09842 -3.13948 -3.03973 0.00556 0.00134 -3.13987 -3.14067 0.00130 -0.00025 -3.14032 3.14096 0.00089 3.11823 -0.04818 -2.35532 -0.21669 1.88151 0.80932 2.94796 -1.23703 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00001 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 -0.00001 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 0.00001 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 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00010 0.00015 0.00010 0.00006 0.00010 0.00005 0.00009 0.00013 0.00008 0.00005 0.00010 0.00005 0.00010 0.00004 -0.00018 0.00002 0.00011 0.00014 0.00010 0.00006 0.00015 0.00025 0.00027 0.00021 0.00015 0.00026 0.00080 0.00079 0.00076 0.00071 0.00071 0.00068 0.00073 0.00073 0.00070 0.00019 0.00017 0.00020 0.00031 0.00029 0.00033 0.00033 0.00031 0.00035 -0.00014 -0.00013 -0.00015 -0.00018 -0.00017 -0.00019 -0.00022 -0.00021 -0.00023 0.00004 0.00009 0.00008 0.00007 0.00011 0.00011 0.00011 0.00015 0.00015 0.00040 0.00045 0.00042 0.00042 0.00047 0.00044 0.00039 0.00044 0.00040 0.00031 0.00036 0.00036 0.00029 0.00034 0.00034 0.00025 0.00029 0.00030 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00026 -0.00045 -0.00027 -0.00046 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00091 -0.00083 -0.00094 -0.00085 -0.00077 -0.00088 3.03413 4.46134 3.55462 4.47695 4.28522 4.18647 4.19691 3.46145 3.46306 3.46129 2.07130 2.06926 2.06954 2.06903 2.07126 2.06844 2.06941 2.07141 2.06759 2.18016 3.46119 3.45646 3.46551 2.06717 2.06843 2.07176 2.07125 2.06900 2.06823 2.06856 2.07162 2.06862 2.63257 2.63270 2.05318 2.64337 2.04953 2.65778 2.74051 2.62727 2.05334 2.63768 2.05310 2.05312 2.34833 2.02841 2.42482 2.87863 2.34559 2.06817 2.06523 2.07242 1.59511 1.39420 1.54456 1.32260 1.87834 1.56804 1.54825 1.61137 1.51287 1.58644 2.71525 1.65901 1.57984 1.51801 1.63182 1.90584 1.35303 2.02945 2.04065 1.98320 1.79076 1.80003 1.78587 1.95346 1.91165 1.90767 1.90220 1.90400 1.88354 1.91224 1.93427 1.92768 1.90081 1.88861 1.89943 1.92037 1.94719 1.90198 1.90158 1.88143 1.91011 2.01640 2.03514 2.00997 1.78515 1.78906 1.79294 1.90361 1.92349 1.93937 1.89434 1.90290 1.89948 1.94298 1.91778 1.89825 1.90038 1.90714 1.89676 1.91304 1.94189 1.92163 1.90322 1.88494 1.89809 2.10155 2.08405 2.09759 2.10067 2.10132 2.08120 2.07578 2.15997 2.04744 2.10293 2.08214 2.09812 2.09729 2.08780 2.09810 2.08816 2.09795 2.09707 2.33760 2.69432 2.08712 2.10475 2.00992 2.19452 2.07848 1.91894 1.95354 1.90009 1.91943 1.87229 1.89751 3.10798 3.13967 3.27254 3.07235 3.15318 3.22980 3.15503 3.09842 3.24547 2.85926 -0.27862 1.84330 -2.36454 1.11545 -3.04581 -0.97046 -1.60052 0.52140 2.59675 -2.15836 -0.03644 2.03891 2.77477 -1.38650 0.68885 -3.12910 1.05187 -1.05188 -1.01189 -3.11410 1.06533 1.06302 -1.03919 3.14024 -2.85734 1.32811 -0.77501 2.03215 -0.06559 -2.16871 -1.53509 2.65037 0.54725 -0.97699 -3.07473 1.10534 0.37200 -1.72573 2.45434 -0.18705 1.41455 -0.09992 -1.72849 2.91612 3.03262 -1.64134 1.50618 -0.13892 -2.05322 -0.49033 1.10161 2.70328 2.60469 -3.08506 -0.97336 1.08686 0.94860 3.06030 -1.16266 -0.90260 1.20911 -3.01385 0.97558 3.07358 -1.10322 -3.06509 -0.96709 1.13930 -1.20301 0.89499 3.00138 1.00872 3.12145 -1.05068 -1.20348 0.90925 3.02031 -3.05840 -0.94567 1.16539 -1.11891 0.95903 3.06605 1.11035 -3.09489 -0.98787 2.96415 -1.24109 0.86593 3.12102 -1.05547 1.01878 0.90375 3.01045 -1.19848 -0.94705 1.15965 -3.04929 1.05261 -3.12417 -1.01848 -3.02628 -0.91988 1.18581 -1.17849 0.92792 3.03361 0.00098 3.14109 3.14143 -0.00164 -0.00089 3.13916 -3.14134 -0.00128 0.00010 -3.13801 -3.14003 0.00505 -0.00126 3.14074 3.13707 -0.00411 0.09816 -3.13994 -3.04000 0.00510 0.00135 -3.13987 -3.14066 0.00131 -0.00027 -3.14033 3.14095 0.00089 3.11825 -0.04823 -2.35623 -0.21752 1.88057 0.80848 2.94719 -1.23790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001837 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.829099e-08 Grimme-D2 -0.0524608352 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.2774733 0.1623621 0.1320410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84366 LenC2= 15307 LenP2D= 47884. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 496 RedAO= T EigKep= 1.52D-06 NBF= 496 NBsUse= 494 1.00D-06 EigRej= 9.17D-07 NBFU= 494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 513 514 515 516 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1667.79712378454 -1667.79712378 1 1.599148279447e+03 -9.244390538218e+03 3.302483531463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 833745 IEndB= 833745 NGot= 3145728000 MDV= 3145176418 LenX= 3145176418 LenY= 3144904456 Requested convergence on RMS density matrix=1.00D-07 within 100 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 3145726992 using IRadAn= 2. Defaulting to unpruned grid for atomic number 44. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 1.62D+02 4.53D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 2.35D+01 6.07D-01. 153 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 6.62D-01 1.04D-01. 153 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 8.72D-03 8.11D-03. 153 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 8.66D-05 7.18D-04. 153 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 6.47D-07 6.11D-05. 153 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 4.32D-09 4.65D-06. 50 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 2.82D-11 3.75D-07. 23 vectors produced by pass 8 Test12= 3.94D-14 1.00D-09 XBig12= 2.01D-12 1.23D-07. 22 vectors produced by pass 9 Test12= 3.94D-14 1.00D-09 XBig12= 1.38D-13 2.70D-08. 14 vectors produced by pass 10 Test12= 3.94D-14 1.00D-09 XBig12= 1.01D-14 6.51D-09. 14 vectors produced by pass 11 Test12= 3.94D-14 1.00D-09 XBig12= 1.35D-14 8.82D-09. 14 vectors produced by pass 12 Test12= 3.94D-14 1.00D-09 XBig12= 6.55D-14 2.54D-08. 8 vectors produced by pass 13 Test12= 3.94D-14 1.00D-09 XBig12= 1.44D-14 6.89D-09. 8 vectors produced by pass 14 Test12= 3.94D-14 1.00D-09 XBig12= 1.37D-13 2.34D-08. 4 vectors produced by pass 15 Test12= 3.94D-14 1.00D-09 XBig12= 1.78D-14 8.25D-09. 4 vectors produced by pass 16 Test12= 3.94D-14 1.00D-09 XBig12= 5.22D-14 1.33D-08. 4 vectors produced by pass 17 Test12= 3.94D-14 1.00D-09 XBig12= 3.73D-14 1.02D-08. 4 vectors produced by pass 18 Test12= 3.94D-14 1.00D-09 XBig12= 3.38D-14 9.72D-09. 4 vectors produced by pass 19 Test12= 3.94D-14 1.00D-09 XBig12= 2.27D-14 7.84D-09. 4 vectors produced by pass 20 Test12= 3.94D-14 1.00D-09 XBig12= 4.13D-14 1.65D-08. 4 vectors produced by pass 21 Test12= 3.94D-14 1.00D-09 XBig12= 1.04D-13 2.36D-08. 4 vectors produced by pass 22 Test12= 3.94D-14 1.00D-09 XBig12= 2.47D-14 9.22D-09. 4 vectors produced by pass 23 Test12= 3.94D-14 1.00D-09 XBig12= 6.29D-14 1.73D-08. 4 vectors produced by pass 24 Test12= 3.94D-14 1.00D-09 XBig12= 6.04D-14 1.48D-08. 4 vectors produced by pass 25 Test12= 3.94D-14 1.00D-09 XBig12= 2.00D-14 7.34D-09. 4 vectors produced by pass 26 Test12= 3.94D-14 1.00D-09 XBig12= 5.51D-14 1.22D-08. 4 vectors produced by pass 27 Test12= 3.94D-14 1.00D-09 XBig12= 1.79D-14 9.35D-09. 4 vectors produced by pass 28 Test12= 3.94D-14 1.00D-09 XBig12= 6.77D-14 1.43D-08. 4 vectors produced by pass 29 Test12= 3.94D-14 1.00D-09 XBig12= 5.69D-14 1.28D-08. 4 vectors produced by pass 30 Test12= 3.94D-14 1.00D-09 XBig12= 7.51D-14 1.84D-08. 4 vectors produced by pass 31 Test12= 3.94D-14 1.00D-09 XBig12= 2.49D-14 8.45D-09. 4 vectors produced by pass 32 Test12= 3.94D-14 1.00D-09 XBig12= 5.93D-14 1.83D-08. 4 vectors produced by pass 33 Test12= 3.94D-14 1.00D-09 XBig12= 3.56D-14 1.15D-08. 4 vectors produced by pass 34 Test12= 3.94D-14 1.00D-09 XBig12= 4.06D-14 1.32D-08. 4 vectors produced by pass 35 Test12= 3.94D-14 1.00D-09 XBig12= 2.21D-14 8.00D-09. 4 vectors produced by pass 36 Test12= 3.94D-14 1.00D-09 XBig12= 5.32D-14 1.51D-08. 4 vectors produced by pass 37 Test12= 3.94D-14 1.00D-09 XBig12= 1.57D-14 6.16D-09. 4 vectors produced by pass 38 Test12= 3.94D-14 1.00D-09 XBig12= 5.72D-14 1.16D-08. 4 vectors produced by pass 39 Test12= 3.94D-14 1.00D-09 XBig12= 4.08D-14 1.26D-08. 4 vectors produced by pass 40 Test12= 3.94D-14 1.00D-09 XBig12= 4.67D-14 1.19D-08. 4 vectors produced by pass 41 Test12= 3.94D-14 1.00D-09 XBig12= 4.11D-14 1.10D-08. 4 vectors produced by pass 42 Test12= 3.94D-14 1.00D-09 XBig12= 4.84D-14 1.22D-08. 4 vectors produced by pass 43 Test12= 3.94D-14 1.00D-09 XBig12= 4.17D-14 1.07D-08. 4 vectors produced by pass 44 Test12= 3.94D-14 1.00D-09 XBig12= 3.78D-14 1.09D-08. 4 vectors produced by pass 45 Test12= 3.94D-14 1.00D-09 XBig12= 2.97D-14 1.01D-08. 4 vectors produced by pass 46 Test12= 3.94D-14 1.00D-09 XBig12= 3.02D-14 1.00D-08. 4 vectors produced by pass 47 Test12= 3.94D-14 1.00D-09 XBig12= 4.60D-14 1.08D-08. 4 vectors produced by pass 48 Test12= 3.94D-14 1.00D-09 XBig12= 4.15D-14 1.18D-08. 4 vectors produced by pass 49 Test12= 3.94D-14 1.00D-09 XBig12= 1.71D-14 8.70D-09. 4 vectors produced by pass 50 Test12= 3.94D-14 1.00D-09 XBig12= 2.85D-14 1.04D-08. 4 vectors produced by pass 51 Test12= 3.94D-14 1.00D-09 XBig12= 1.74D-14 6.17D-09. 4 vectors produced by pass 52 Test12= 3.94D-14 1.00D-09 XBig12= 4.09D-14 9.74D-09. 4 vectors produced by pass 53 Test12= 3.94D-14 1.00D-09 XBig12= 1.69D-14 6.67D-09. 4 vectors produced by pass 54 Test12= 3.94D-14 1.00D-09 XBig12= 1.52D-14 7.16D-09. 4 vectors produced by pass 55 Test12= 3.94D-14 1.00D-09 XBig12= 3.41D-14 1.01D-08. 4 vectors produced by pass 56 Test12= 3.94D-14 1.00D-09 XBig12= 1.95D-14 7.74D-09. 4 vectors produced by pass 57 Test12= 3.94D-14 1.00D-09 XBig12= 2.20D-14 8.80D-09. 4 vectors produced by pass 58 Test12= 3.94D-14 1.00D-09 XBig12= 3.18D-14 9.46D-09. 4 vectors produced by pass 59 Test12= 3.94D-14 1.00D-09 XBig12= 1.88D-14 6.70D-09. 4 vectors produced by pass 60 Test12= 3.94D-14 1.00D-09 XBig12= 2.82D-14 8.61D-09. 4 vectors produced by pass 61 Test12= 3.94D-14 1.00D-09 XBig12= 2.24D-14 1.09D-08. 4 vectors produced by pass 62 Test12= 3.94D-14 1.00D-09 XBig12= 2.43D-14 8.73D-09. 4 vectors produced by pass 63 Test12= 3.94D-14 1.00D-09 XBig12= 2.00D-14 6.15D-09. 4 vectors produced by pass 64 Test12= 3.94D-14 1.00D-09 XBig12= 3.22D-14 8.89D-09. 4 vectors produced by pass 65 Test12= 3.94D-14 1.00D-09 XBig12= 3.42D-14 9.93D-09. 4 vectors produced by pass 66 Test12= 3.94D-14 1.00D-09 XBig12= 3.56D-14 8.75D-09. 4 vectors produced by pass 67 Test12= 3.94D-14 1.00D-09 XBig12= 1.47D-14 6.55D-09. 4 vectors produced by pass 68 Test12= 3.94D-14 1.00D-09 XBig12= 5.14D-14 1.50D-08. 4 vectors produced by pass 69 Test12= 3.94D-14 1.00D-09 XBig12= 2.62D-14 8.30D-09. 4 vectors produced by pass 70 Test12= 3.94D-14 1.00D-09 XBig12= 2.40D-14 8.61D-09. 4 vectors produced by pass 71 Test12= 3.94D-14 1.00D-09 XBig12= 2.97D-14 1.07D-08. 4 vectors produced by pass 72 Test12= 3.94D-14 1.00D-09 XBig12= 1.17D-14 5.48D-09. 4 vectors produced by pass 73 Test12= 3.94D-14 1.00D-09 XBig12= 2.43D-14 8.44D-09. 4 vectors produced by pass 74 Test12= 3.94D-14 1.00D-09 XBig12= 2.57D-14 6.90D-09. 4 vectors produced by pass 75 Test12= 3.94D-14 1.00D-09 XBig12= 4.11D-14 1.12D-08. 4 vectors produced by pass 76 Test12= 3.94D-14 1.00D-09 XBig12= 2.03D-14 7.46D-09. 4 vectors produced by pass 77 Test12= 3.94D-14 1.00D-09 XBig12= 1.97D-14 7.10D-09. 4 vectors produced by pass 78 Test12= 3.94D-14 1.00D-09 XBig12= 2.42D-14 7.77D-09. 4 vectors produced by pass 79 Test12= 3.94D-14 1.00D-09 XBig12= 1.18D-14 5.55D-09. 4 vectors produced by pass 80 Test12= 3.94D-14 1.00D-09 XBig12= 2.96D-14 9.23D-09. 4 vectors produced by pass 81 Test12= 3.94D-14 1.00D-09 XBig12= 2.24D-14 6.53D-09. 4 vectors produced by pass 82 Test12= 3.94D-14 1.00D-09 XBig12= 2.71D-14 8.43D-09. 4 vectors produced by pass 83 Test12= 3.94D-14 1.00D-09 XBig12= 2.35D-14 7.54D-09. 4 vectors produced by pass 84 Test12= 3.94D-14 1.00D-09 XBig12= 2.10D-14 6.35D-09. 4 vectors produced by pass 85 Test12= 3.94D-14 1.00D-09 XBig12= 3.07D-14 8.62D-09. 4 vectors produced by pass 86 Test12= 3.94D-14 1.00D-09 XBig12= 1.57D-14 7.11D-09. 4 vectors produced by pass 87 Test12= 3.94D-14 1.00D-09 XBig12= 1.51D-14 7.33D-09. 4 vectors produced by pass 88 Test12= 3.94D-14 1.00D-09 XBig12= 7.37D-15 4.85D-09. 4 vectors produced by pass 89 Test12= 3.94D-14 1.00D-09 XBig12= 2.20D-14 9.36D-09. 4 vectors produced by pass 90 Test12= 3.94D-14 1.00D-09 XBig12= 1.42D-14 6.70D-09. 4 vectors produced by pass 91 Test12= 3.94D-14 1.00D-09 XBig12= 1.03D-14 5.68D-09. 4 vectors produced by pass 92 Test12= 3.94D-14 1.00D-09 XBig12= 2.29D-14 8.58D-09. 4 vectors produced by pass 93 Test12= 3.94D-14 1.00D-09 XBig12= 1.34D-14 5.98D-09. 4 vectors produced by pass 94 Test12= 3.94D-14 1.00D-09 XBig12= 1.27D-14 6.54D-09. 4 vectors produced by pass 95 Test12= 3.94D-14 1.00D-09 XBig12= 1.86D-14 8.42D-09. 4 vectors produced by pass 96 Test12= 3.94D-14 1.00D-09 XBig12= 7.90D-15 4.82D-09. 4 vectors produced by pass 97 Test12= 3.94D-14 1.00D-09 XBig12= 1.62D-14 8.25D-09. 4 vectors produced by pass 98 Test12= 3.94D-14 1.00D-09 XBig12= 5.16D-15 3.46D-09. 4 vectors produced by pass 99 Test12= 3.94D-14 1.00D-09 XBig12= 1.32D-14 5.27D-09. 4 vectors produced by pass100 Test12= 3.94D-14 1.00D-09 XBig12= 1.03D-14 4.85D-09. 4 vectors produced by pass101 Test12= 3.94D-14 1.00D-09 XBig12= 1.60D-14 5.73D-09. 4 vectors produced by pass102 Test12= 3.94D-14 1.00D-09 XBig12= 1.42D-14 5.95D-09. 4 vectors produced by pass103 Test12= 3.94D-14 1.00D-09 XBig12= 1.03D-14 6.01D-09. 4 vectors produced by pass104 Test12= 3.94D-14 1.00D-09 XBig12= 1.10D-14 6.05D-09. 4 vectors produced by pass105 Test12= 3.94D-14 1.00D-09 XBig12= 1.34D-14 6.23D-09. 4 vectors produced by pass106 Test12= 3.94D-14 1.00D-09 XBig12= 1.61D-14 6.23D-09. 4 vectors produced by pass107 Test12= 3.94D-14 1.00D-09 XBig12= 7.41D-15 3.90D-09. 4 vectors produced by pass108 Test12= 3.94D-14 1.00D-09 XBig12= 1.45D-14 7.11D-09. 4 vectors produced by pass109 Test12= 3.94D-14 1.00D-09 XBig12= 1.55D-14 5.50D-09. 4 vectors produced by pass110 Test12= 3.94D-14 1.00D-09 XBig12= 9.79D-15 4.98D-09. 4 vectors produced by pass111 Test12= 3.94D-14 1.00D-09 XBig12= 1.88D-14 6.68D-09. 4 vectors produced by pass112 Test12= 3.94D-14 1.00D-09 XBig12= 1.72D-14 6.47D-09. 4 vectors produced by pass113 Test12= 3.94D-14 1.00D-09 XBig12= 6.73D-15 4.21D-09. 4 vectors produced by pass114 Test12= 3.94D-14 1.00D-09 XBig12= 5.73D-15 3.30D-09. 4 vectors produced by pass115 Test12= 3.94D-14 1.00D-09 XBig12= 1.10D-14 4.93D-09. 4 vectors produced by pass116 Test12= 3.94D-14 1.00D-09 XBig12= 8.77D-15 6.37D-09. 4 vectors produced by pass117 Test12= 3.94D-14 1.00D-09 XBig12= 1.17D-14 6.15D-09. 4 vectors produced by pass118 Test12= 3.94D-14 1.00D-09 XBig12= 5.95D-15 3.75D-09. 4 vectors produced by pass119 Test12= 3.94D-14 1.00D-09 XBig12= 8.73D-15 5.48D-09. 4 vectors produced by pass120 Test12= 3.94D-14 1.00D-09 XBig12= 1.63D-14 5.61D-09. 4 vectors produced by pass121 Test12= 3.94D-14 1.00D-09 XBig12= 1.19D-14 4.95D-09. 4 vectors produced by pass122 Test12= 3.94D-14 1.00D-09 XBig12= 1.15D-14 4.80D-09. 4 vectors produced by pass123 Test12= 3.94D-14 1.00D-09 XBig12= 1.05D-14 4.96D-09. 4 vectors produced by pass124 Test12= 3.94D-14 1.00D-09 XBig12= 5.50D-15 3.19D-09. 4 vectors produced by pass125 Test12= 3.94D-14 1.00D-09 XBig12= 7.12D-15 3.47D-09. 4 vectors produced by pass126 Test12= 3.94D-14 1.00D-09 XBig12= 1.28D-14 5.16D-09. 4 vectors produced by pass127 Test12= 3.94D-14 1.00D-09 XBig12= 8.50D-15 4.24D-09. 4 vectors produced by pass128 Test12= 3.94D-14 1.00D-09 XBig12= 1.07D-14 4.64D-09. 4 vectors produced by pass129 Test12= 3.94D-14 1.00D-09 XBig12= 6.38D-15 4.45D-09. 4 vectors produced by pass130 Test12= 3.94D-14 1.00D-09 XBig12= 1.20D-14 5.50D-09. 4 vectors produced by pass131 Test12= 3.94D-14 1.00D-09 XBig12= 9.96D-15 5.40D-09. 4 vectors produced by pass132 Test12= 3.94D-14 1.00D-09 XBig12= 1.57D-14 5.41D-09. 4 vectors produced by pass133 Test12= 3.94D-14 1.00D-09 XBig12= 7.99D-15 4.97D-09. 4 vectors produced by pass134 Test12= 3.94D-14 1.00D-09 XBig12= 1.52D-14 5.73D-09. 4 vectors produced by pass135 Test12= 3.94D-14 1.00D-09 XBig12= 7.50D-15 3.73D-09. 4 vectors produced by pass136 Test12= 3.94D-14 1.00D-09 XBig12= 1.22D-14 4.73D-09. 4 vectors produced by pass137 Test12= 3.94D-14 1.00D-09 XBig12= 9.95D-15 4.59D-09. 4 vectors produced by pass138 Test12= 3.94D-14 1.00D-09 XBig12= 5.24D-15 3.85D-09. 4 vectors produced by pass139 Test12= 3.94D-14 1.00D-09 XBig12= 8.02D-15 5.32D-09. 4 vectors produced by pass140 Test12= 3.94D-14 1.00D-09 XBig12= 1.10D-14 4.78D-09. 4 vectors produced by pass141 Test12= 3.94D-14 1.00D-09 XBig12= 5.36D-15 3.62D-09. 4 vectors produced by pass142 Test12= 3.94D-14 1.00D-09 XBig12= 7.55D-15 4.34D-09. 4 vectors produced by pass143 Test12= 3.94D-14 1.00D-09 XBig12= 6.99D-15 4.05D-09. 4 vectors produced by pass144 Test12= 3.94D-14 1.00D-09 XBig12= 8.45D-15 4.45D-09. 4 vectors produced by pass145 Test12= 3.94D-14 1.00D-09 XBig12= 8.58D-15 4.08D-09. 4 vectors produced by pass146 Test12= 3.94D-14 1.00D-09 XBig12= 3.19D-15 2.58D-09. 4 vectors produced by pass147 Test12= 3.94D-14 1.00D-09 XBig12= 5.78D-15 3.49D-09. 4 vectors produced by pass148 Test12= 3.94D-14 1.00D-09 XBig12= 1.49D-14 5.32D-09. 4 vectors produced by pass149 Test12= 3.94D-14 1.00D-09 XBig12= 5.03D-15 3.12D-09. 4 vectors produced by pass150 Test12= 3.94D-14 1.00D-09 XBig12= 1.16D-14 5.86D-09. 4 vectors produced by pass151 Test12= 3.94D-14 1.00D-09 XBig12= 5.86D-15 3.33D-09. 4 vectors produced by pass152 Test12= 3.94D-14 1.00D-09 XBig12= 5.84D-15 3.97D-09. 4 vectors produced by pass153 Test12= 3.94D-14 1.00D-09 XBig12= 5.54D-15 3.34D-09. 4 vectors produced by pass154 Test12= 3.94D-14 1.00D-09 XBig12= 1.35D-14 5.91D-09. 3 vectors produced by pass155 Test12= 3.94D-14 1.00D-09 XBig12= 2.62D-15 2.65D-09. 2 vectors produced by pass156 Test12= 3.94D-14 1.00D-09 XBig12= 1.32D-15 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1789 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.448 5.379 319.460 45.513 13.511 387.579 353.877 14.137 281.092 10.495 6.285 345.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT146232.900S 2018-04-26T10:36:47.000+02:00 -10.40387 -10.37521 -10.33062 -10.32568 -10.30998 -10.30767 -10.30709 -10.30629 -10.30538 -10.30530 -10.28648 -10.28625 -10.28287 -10.28246 -10.28067 -10.27885 -10.26488 -6.68830 -6.68516 -4.83585 -4.83571 -4.83268 -4.83261 -4.83233 -4.82924 -3.10587 -1.95288 -1.93531 -1.93258 -1.21320 -1.12509 -1.03327 -0.97247 -0.89747 -0.87040 -0.86684 -0.85490 -0.84009 -0.80174 -0.79196 -0.78952 -0.78776 -0.78586 -0.72260 -0.70792 -0.64830 -0.64535 -0.63393 -0.62875 -0.61149 -0.58955 -0.56823 -0.55189 -0.54031 -0.53779 -0.53215 -0.52884 -0.52653 -0.52170 -0.52040 -0.51548 -0.51338 -0.51136 -0.50903 -0.50677 -0.50500 -0.50183 -0.48946 -0.48552 -0.48366 -0.47904 -0.47324 -0.46889 -0.46513 -0.45449 -0.44511 -0.43697 -0.42990 -0.42318 -0.41819 -0.41592 -0.41449 -0.40588 -0.40576 -0.39555 -0.38419 -0.34368 -0.33880 -0.33688 -0.33260 -0.32400 -0.30862 -0.30447 -0.28625 -0.27883 0.02162 0.03911 0.04700 0.05013 0.05437 0.05797 0.06220 0.07118 0.08247 0.08305 0.08521 0.08930 0.09100 0.09386 0.09642 0.09749 0.09980 0.10391 0.10996 0.11266 0.11803 0.11988 0.12220 0.12545 0.12757 0.12966 0.13176 0.13426 0.13769 0.14341 0.14498 0.14775 0.15034 0.15131 0.15307 0.15593 0.16050 0.16105 0.16542 0.16686 0.16975 0.17411 0.17521 0.17769 0.18008 0.18419 0.18573 0.18801 0.19336 0.19473 0.19842 0.20015 0.20191 0.20390 0.20646 0.21124 0.21208 0.21471 0.21790 0.21892 0.22092 0.22395 0.22500 0.22861 0.23031 0.23246 0.23378 0.23870 0.24368 0.24568 0.24912 0.25241 0.25333 0.25440 0.25803 0.26300 0.26374 0.27086 0.27385 0.27481 0.28062 0.28344 0.28519 0.28914 0.29216 0.29432 0.29657 0.29878 0.30152 0.30373 0.30649 0.31191 0.31528 0.31983 0.32380 0.32608 0.32735 0.33115 0.33282 0.33637 0.34057 0.34566 0.34962 0.35262 0.35724 0.36156 0.36351 0.36777 0.36940 0.37107 0.37702 0.37891 0.38753 0.39124 0.39639 0.40009 0.40695 0.40939 0.41247 0.41864 0.42263 0.42409 0.42878 0.43583 0.44073 0.44846 0.45064 0.45437 0.45675 0.46133 0.46471 0.46684 0.47280 0.47473 0.48354 0.49145 0.49388 0.50157 0.50450 0.51587 0.52332 0.52811 0.53483 0.53763 0.54299 0.55859 0.56819 0.57767 0.58778 0.59302 0.60296 0.62287 0.62829 0.64281 0.65400 0.65829 0.66270 0.68648 0.69759 0.70552 0.71486 0.72492 0.73252 0.75735 0.76426 0.77435 0.78446 0.79396 0.79781 0.80184 0.80799 0.81248 0.81874 0.82525 0.82668 0.83571 0.84398 0.85081 0.85288 0.85854 0.86435 0.86955 0.87137 0.88289 0.88794 0.89433 0.90090 0.91065 0.91177 0.91215 0.92115 0.93010 0.93472 0.94593 0.95494 0.95670 0.95925 0.96290 0.96990 0.97101 0.97685 0.98090 0.98479 0.99107 0.99999 1.00232 1.00732 1.02186 1.02898 1.03195 1.03942 1.04276 1.05039 1.05541 1.06571 1.07419 1.08268 1.08730 1.09002 1.10277 1.10624 1.11379 1.11737 1.12012 1.13209 1.13343 1.14191 1.14411 1.14625 1.15390 1.15759 1.16686 1.17394 1.17657 1.18481 1.19468 1.20055 1.20747 1.20875 1.21963 1.22637 1.23564 1.24534 1.25062 1.25287 1.26240 1.27339 1.27671 1.29004 1.30415 1.31345 1.32190 1.32967 1.34257 1.34671 1.35008 1.35473 1.36715 1.38405 1.41598 1.43253 1.43777 1.44241 1.45183 1.45678 1.46217 1.48082 1.49090 1.49435 1.50509 1.51382 1.52714 1.53315 1.54490 1.54781 1.55489 1.56241 1.56941 1.57019 1.58275 1.58749 1.59422 1.59979 1.61507 1.63058 1.64545 1.64756 1.66122 1.68331 1.69420 1.72143 1.73126 1.75169 1.75511 1.78215 1.78935 1.79740 1.80594 1.80710 1.81774 1.82243 1.83768 1.84502 1.87416 1.89620 1.92658 1.94322 1.94763 1.95184 1.96773 1.97442 1.98139 1.99226 2.01295 2.02012 2.02697 2.03547 2.04009 2.04443 2.04875 2.06013 2.07037 2.07915 2.09604 2.09968 2.11042 2.11615 2.13034 2.15519 2.18185 2.18853 2.20997 2.22212 2.23153 2.23621 2.24293 2.25811 2.26765 2.27923 2.29657 2.32638 2.35062 2.36711 2.37329 2.37708 2.38076 2.38167 2.38801 2.38904 2.39056 2.39375 2.39664 2.40095 2.40349 2.40640 2.41098 2.41713 2.42332 2.43268 2.43506 2.44380 2.44968 2.45224 2.46147 2.59843 2.64153 2.66209 2.68195 2.72807 2.72924 2.74033 2.74363 2.75663 2.76610 2.83346 2.84637 2.85484 2.86931 2.88166 2.94570 2.96605 2.97519 3.02022 3.17029 3.23166 3.24050 3.29612 3.38830 3.47694 3.58032 35.12210 35.26999 35.58784 46.44348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Ru H P C H H H C H H H C H H H C O P C H H H C H H H C H H H C C C C C C H H H H H C C H O C C H H H O 0.255181 0.045454 0.627718 -0.834627 0.245427 0.269298 0.270452 -0.875661 0.273074 0.248934 0.278835 -0.866072 0.274073 0.244503 0.280867 -0.056802 -0.182757 0.903863 -0.925194 0.283863 0.265348 0.245222 -0.916713 0.246137 0.264950 0.306331 -0.852624 0.267885 0.243950 0.270878 -0.674940 0.266907 -0.045706 -0.163103 -0.335927 -0.220994 0.231576 0.245520 0.237876 0.230330 0.229016 -0.197362 -0.586314 0.287966 -0.427244 0.682015 -1.050357 0.239101 0.227314 0.236462 -0.513926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 8 12 16 17 18 19 23 27 31 32 33 34 35 36 42 43 45 46 47 51 Ru P C C C C O P C C C C C C C C C C C O C C O 0.300634 0.627718 -0.049450 -0.074819 -0.066630 -0.056802 -0.182757 0.903863 -0.130761 -0.099295 -0.069911 -0.443365 0.512427 -0.045706 0.074773 -0.105597 0.008022 -0.197362 -0.298348 -0.427244 0.682015 -0.347480 -0.513926 0.00000 1.89405578e+00 6.21155630e-01 1.76691104e+00 3.42447782e+02 5.37885193e+00 3.19459826e+02 4.55125889e+01 1.35114668e+01 3.87579380e+02 -6.8966 0.0017 0.0019 0.0019 8.9553 9.9807 17.7409 34.3253 42.1401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4669 34.0668 41.3431 43.5628 49.9614 57.9026 59.9572 78.7370 93.1831 96.6217 102.2628 118.2834 139.4799 142.3917 153.4097 167.8943 171.4343 174.3281 180.4677 188.9492 193.2818 195.2230 201.1873 209.5464 216.6754 228.4407 238.2534 240.1251 251.1284 256.7595 261.1679 274.5281 282.1960 285.6842 294.5044 348.5117 363.6307 371.2577 390.9187 421.5475 465.8046 487.4817 493.8921 545.8080 561.4056 569.2412 586.7244 637.3289 641.4636 669.2905 679.2435 693.6751 697.6594 713.8431 731.3470 738.8709 754.1012 756.5152 758.7946 761.6941 788.7460 796.1976 813.1010 817.9690 861.7518 878.6099 886.5310 891.1723 892.9291 899.9563 951.8437 960.2472 981.4446 982.5231 985.2093 987.4774 995.6951 1010.3175 1015.5275 1024.3660 1031.2430 1044.3150 1067.9014 1082.5219 1121.0548 1195.8237 1214.9461 1227.3470 1339.2917 1352.4876 1360.9523 1362.0110 1363.4962 1368.2211 1379.5345 1382.6150 1397.2487 1441.7015 1474.3391 1477.6332 1480.2936 1485.8804 1486.7237 1490.6711 1491.4643 1494.2823 1495.1652 1496.7314 1497.2605 1498.6479 1507.1916 1510.0738 1510.5864 1547.7503 1656.3573 1684.7187 1693.8867 2028.0098 2096.5657 2173.2381 3070.8955 3071.1181 3071.3785 3071.5947 3073.8344 3076.4795 3076.9191 3149.6190 3155.2100 3156.3919 3157.2517 3158.5655 3160.1899 3161.7300 3168.1175 3169.3777 3170.9085 3176.6354 3176.9031 3178.3513 3182.5993 3216.3488 3222.9578 3232.3010 3242.0981 3249.8619 3414.1041 5.1177 3.9666 3.7991 3.1066 3.8534 3.8397 4.3720 4.6114 3.5806 1.3556 3.7627 8.3779 4.9636 5.3133 5.5330 1.8404 2.3443 3.3302 3.3979 2.7548 2.2844 2.4658 3.4175 1.6364 1.2669 1.5355 1.5930 2.4924 1.7860 2.0964 1.6312 1.6222 2.3129 2.2272 2.8142 7.1834 3.7048 3.6072 4.1401 2.9359 4.8108 4.4776 4.7419 9.3445 3.3204 6.8910 6.9807 6.0781 2.7093 5.8051 1.3985 3.8996 3.9056 1.8022 1.2660 1.4692 3.5805 3.3184 3.6173 2.4791 1.7772 5.1568 1.1696 1.1656 1.1233 1.2476 1.2515 1.2709 1.2543 1.2748 6.0337 1.4093 1.3995 1.4034 1.3971 1.4009 1.4347 1.4625 1.3647 6.0431 1.3108 1.4560 2.2436 1.8032 1.5398 1.1087 1.6691 1.7937 2.9758 1.2288 1.2244 1.2273 1.2253 1.7737 1.2126 1.2132 1.5775 2.6159 1.0526 1.0513 1.0482 1.0508 1.0476 1.0522 1.0575 1.0479 1.0637 2.0914 1.2080 1.0528 1.0445 1.0477 1.0468 2.2065 5.7071 5.7545 10.0949 6.9108 12.5703 1.0194 1.0346 1.0350 1.0346 1.0352 1.0346 1.0367 1.0353 1.0998 1.1032 1.1034 1.1035 1.1036 1.1031 1.1020 1.1028 1.1021 1.1026 1.1029 1.1039 1.1030 1.1023 1.0863 1.0895 1.0938 1.0970 1.0952 1.1371 0.0009 0.0027 0.0038 0.0035 0.0057 0.0076 0.0093 0.0168 0.0183 0.0075 0.0232 0.0691 0.0569 0.0635 0.0767 0.0306 0.0406 0.0596 0.0652 0.0579 0.0503 0.0554 0.0815 0.0423 0.0350 0.0472 0.0533 0.0847 0.0664 0.0814 0.0656 0.0720 0.1085 0.1071 0.1438 0.5141 0.2886 0.2929 0.3728 0.3074 0.6150 0.6269 0.6815 1.6402 0.6166 1.3156 1.4158 1.4546 0.6568 1.5321 0.3802 1.1056 1.1200 0.5411 0.3990 0.4726 1.1996 1.1190 1.2271 0.8474 0.6514 1.9261 0.4556 0.4595 0.4915 0.5675 0.5795 0.5947 0.5892 0.6083 3.2208 0.7656 0.7942 0.7982 0.7990 0.8048 0.8380 0.8795 0.8292 3.7361 0.8213 0.9356 1.5075 1.2450 1.1401 0.9341 1.4516 1.5920 3.1449 1.3243 1.3362 1.3414 1.3421 1.9563 1.3597 1.3664 1.8146 3.2035 1.3481 1.3524 1.3533 1.3669 1.3643 1.3776 1.3860 1.3786 1.4010 2.7604 1.5956 1.3932 1.3980 1.4076 1.4074 3.1143 9.2251 9.6231 17.0656 16.7462 32.5545 2.8366 5.7484 5.7513 5.7505 5.7543 5.7594 5.7814 5.7752 6.4279 6.4706 6.4771 6.4807 6.4867 6.4909 6.4904 6.5218 6.5225 6.5321 6.5575 6.5643 6.5649 6.5784 6.6208 6.6678 6.7331 6.7939 6.8151 7.8093 0.1965 1.1689 0.3032 0.0503 1.8836 0.0430 4.6534 3.4172 2.7238 0.0643 0.5289 1.4176 3.5899 0.9047 28.2021 2.3573 0.5607 15.1712 1.3665 0.3602 4.4690 0.7562 6.7304 2.0956 1.7323 2.2823 1.0410 1.5666 1.4758 4.1361 0.5634 0.1071 1.0690 1.6035 5.7964 70.8450 21.1435 10.4612 1.5225 0.0253 14.6274 16.7137 16.7794 62.6498 2.5273 40.7653 28.2660 2.8766 9.6632 47.2143 29.4024 36.5722 0.9163 36.9050 40.5323 22.3311 19.7091 31.1480 13.0028 18.4845 53.0035 14.1186 0.1542 0.4142 47.6707 0.2523 10.1473 23.9969 3.4585 42.4135 13.1883 3.2135 21.6346 61.4662 30.6298 57.4104 403.6828 6.0762 0.0507 1.2158 0.0832 10.6124 8.0721 6.7501 9.1567 0.3633 9.8902 0.9112 1.0975 24.1645 24.8286 19.3119 18.6543 4.0691 11.3536 9.0073 89.8637 442.4172 0.6263 0.4194 2.0070 3.7042 10.5751 9.9216 3.5215 3.1113 16.9651 19.6662 48.4214 17.3033 13.3056 7.5867 17.7393 22.3677 5.8878 16.1763 402.2299 215.0557 1048.2218 205.8563 27.1115 22.2965 19.5528 13.4289 22.0572 26.6140 22.4601 17.4087 14.1917 6.6678 13.1102 21.3345 12.7475 14.3869 4.3790 5.5817 7.1442 11.5610 13.1237 1.3535 2.9681 0.9902 2.9435 20.8417 26.3610 5.2220 45.9069 44 1 15 6 1 1 1 6 1 1 1 6 1 1 1 6 8 15 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 6 6 1 8 6 6 1 1 1 8 0.01 -0.05 0.00 0.01 -0.09 0.00 0.05 -0.05 0.06 0.03 -0.07 0.06 0.07 -0.07 0.09 0.01 -0.03 0.02 -0.01 -0.12 0.06 0.07 -0.09 0.13 0.10 -0.09 0.15 0.09 -0.08 0.14 0.03 -0.12 0.15 0.10 0.01 0.07 0.09 0.03 0.03 0.11 0.00 0.10 0.11 0.03 0.08 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 -0.05 -0.06 -0.07 -0.04 -0.08 -0.07 -0.01 -0.07 -0.06 -0.06 -0.08 -0.10 -0.04 -0.11 -0.07 -0.01 -0.07 -0.09 -0.01 -0.09 -0.05 -0.02 -0.06 -0.07 0.02 -0.05 -0.05 -0.09 -0.09 -0.04 -0.10 -0.08 -0.06 -0.09 -0.11 -0.04 -0.10 -0.08 -0.02 0.16 -0.01 0.00 0.05 0.00 0.00 0.03 0.00 -0.01 0.13 -0.01 -0.03 0.24 -0.01 -0.03 0.26 -0.01 -0.02 0.18 -0.01 0.01 -0.02 0.00 -0.01 0.11 -0.01 -0.04 0.31 -0.01 -0.04 0.35 -0.01 0.01 -0.06 0.00 0.01 -0.12 0.00 0.02 -0.18 0.00 0.01 0.01 0.01 0.00 0.06 0.00 0.00 0.09 0.01 0.00 0.10 0.01 0.00 0.09 0.03 0.01 0.10 -0.01 -0.02 0.08 -0.02 -0.03 0.01 0.00 -0.03 0.03 0.01 -0.03 0.01 0.04 -0.16 -0.03 -0.02 -0.11 -0.03 0.02 -0.18 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