Gaussian 09 GINC-KIMIK2130 RPEREZ geom_79 EM64L-G09RevD.01 7-Apr-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(modredundant,maxstep=7) genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp 555.8987999999997 0 1 AuxInfo=1/0/N:62,66,47,58,43,45,54,56,41,42,52,53,6,14,40,51,1,17,11,13,12,3,9,4,10;19,20,31,32,34,30,33,23,21,22,28,27,29,24;5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25);(4,5)(6,7)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,19.3,20.3,22-1,23-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1,13.1;/rA:69CHNOCuCHHNOC3CC3CHHCHC2C2C3C3COHHO1C3O1C3C3C3C3C3HHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;;s3;s1s4;s6;s6;s5;;s3s4;s11;s9s10s12;s10;s14;s14;s9s14;s17;s5;s19;s20;s21;s21;s23;s23;s23;;s24s27;s28;s22;;s30s31;s22;s31s33;s33;s30;s32;s31;s34;s1;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s17;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;s12;s62;s62;s62;s12;s66;s66;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21650.inp" -scrdir="/scratch/" nprocshared=8 mem=20GB #p opt=(modredundant,maxstep=7) genecp scf=xqc scrf=(solvent=tetrahydr 1/8=7,14=-1,18=120,19=15,26=4,38=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=20,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=7,14=-1,18=20,19=15,26=4/3(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=20,74=-5,75=-5,82=7,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/8=7,14=-1,18=20,19=15,26=4/3(-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 geom_79 D F 3 5 21 23 D F 20 22 23 21 B F 21 27 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 12 1 14 16 63 12 1 1 14 16 12 12 12 12 1 1 12 1 12 12 12 12 12 16 1 1 16 12 16 12 12 12 12 12 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 14.0030740 15.9949146 62.9295992 12.0000000 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 2 0 3 0 1 1 2 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 3 3 4 4 5 5 6 6 9 9 10 10 11 12 12 12 14 14 14 17 17 19 20 21 21 21 22 22 23 23 23 24 27 28 30 30 31 31 31 32 33 33 34 40 40 41 41 42 42 43 43 45 45 47 51 51 52 52 53 53 54 54 56 56 58 62 62 62 66 66 66 2 3 6 40 5 11 6 11 9 19 7 8 13 17 13 14 12 13 62 66 15 16 17 18 51 20 21 22 23 27 30 33 24 25 26 28 28 29 32 36 32 34 38 37 34 35 39 41 42 43 44 45 46 47 48 47 49 50 52 53 54 55 56 57 58 59 58 60 61 63 64 65 67 68 69 1.0923 1.4858 1.5501 1.5181 2.0545 1.2827 1.4598 1.3459 2.0591 1.8617 1.0916 1.0919 1.2813 1.4872 1.3453 1.4588 1.5152 1.5155 1.5536 1.551 1.0915 1.0928 1.5456 1.0963 1.5144 1.2468 1.3883 1.4774 1.4896 2.8855 1.4063 1.4151 1.4018 1.0835 1.0792 1.4344 1.2785 1.2232 1.4045 1.0866 1.4016 1.3984 1.09 1.0869 1.3931 1.0843 1.087 1.3994 1.4022 1.3978 1.0875 1.3935 1.088 1.3974 1.0874 1.399 1.0879 1.0879 1.3993 1.4026 1.4018 1.0885 1.3941 1.0837 1.3977 1.0919 1.4002 1.0875 1.0888 1.0925 1.0947 1.0921 1.0945 1.0938 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 2 2 2 3 3 6 1 1 5 6 3 3 9 1 1 1 4 4 7 5 5 13 13 3 3 4 11 11 11 13 13 62 9 9 10 10 10 10 15 15 16 9 9 9 14 14 18 20 20 22 21 21 30 21 21 21 24 24 25 23 24 24 27 22 22 32 32 32 34 30 30 31 22 22 34 31 31 33 1 1 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 17 17 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 12 12 12 63 63 64 12 12 12 67 67 68 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 6 6 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 62 62 62 62 62 62 66 66 66 66 66 66 3 6 40 6 40 40 5 11 11 11 9 19 19 4 7 8 7 8 8 13 17 17 14 4 12 12 13 62 66 62 66 66 10 12 12 15 16 17 16 17 17 14 18 51 18 51 51 22 23 23 30 33 33 24 25 26 25 26 26 28 27 29 29 32 36 36 34 38 38 31 37 37 34 35 35 33 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 63 64 65 64 65 65 67 68 69 68 69 69 107.8534 111.082 108.9728 102.7669 110.0384 115.7445 120.7188 108.7188 128.6703 107.2668 87.8549 134.9096 136.9525 104.3046 113.9228 113.0738 107.6392 107.7384 109.706 128.1929 121.1267 108.5466 107.1345 116.8813 129.1508 113.9437 113.9781 108.9223 107.4231 107.7084 108.7966 109.9894 117.0328 129.5237 113.4374 107.5769 107.7768 104.4465 109.4451 114.1056 113.0485 102.8284 107.329 109.8359 110.6927 116.2978 109.3595 118.9792 116.3071 120.3781 121.8004 120.1214 117.4664 115.2023 109.6328 111.6835 104.383 111.3601 103.6637 113.3582 112.4761 114.5451 132.9776 121.3163 121.2258 117.109 119.4347 119.6567 119.9977 119.1978 120.5498 120.1753 121.2343 119.4645 119.2767 119.7845 120.1019 120.1132 120.5586 120.2489 119.0555 120.7198 119.3808 119.8927 120.4602 119.8348 119.7049 119.7198 120.0827 120.1972 120.0585 119.8178 120.1237 119.9407 119.971 120.0876 120.1592 120.4738 119.0898 120.7404 119.3611 119.5156 120.3447 119.8912 119.7595 119.4148 121.0906 119.3802 120.1328 119.8496 120.0168 119.9902 119.1041 120.4809 109.6585 110.7416 110.1489 108.5662 108.9009 108.7822 110.9357 109.99 109.7912 108.7869 108.5016 108.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A127 A128 A129 A130 5 19 5 19 19 20 19 20 20 21 20 21 41 29 41 29 -1 -1 -2 -2 178.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3576 178.3553 182.9492 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 2 2 6 6 40 40 2 2 2 3 3 3 40 40 40 2 2 3 3 6 6 1 1 11 11 1 1 5 5 11 11 11 6 6 3 3 19 19 3 3 9 9 5 5 17 17 5 5 5 13 13 13 14 14 13 13 13 3 3 3 4 4 4 11 11 62 62 66 66 11 11 11 13 13 13 66 66 66 11 11 11 13 13 13 62 62 62 10 10 10 15 15 15 16 16 16 9 9 14 14 18 18 20 20 23 23 20 20 20 22 22 22 20 21 21 33 33 21 21 30 30 21 25 26 23 23 29 22 22 36 36 34 34 38 38 32 32 38 38 22 22 35 35 1 1 42 42 1 1 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49 17 17 53 53 17 17 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 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 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 24 24 27 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 40 40 40 40 40 40 5 5 5 5 11 11 11 11 6 6 6 11 11 9 9 9 9 21 21 21 21 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 62 62 62 62 62 62 62 62 62 66 66 66 66 66 66 66 66 66 17 17 17 17 17 17 17 17 17 51 51 51 51 51 51 22 22 22 22 23 23 23 23 23 23 23 30 30 30 30 33 33 33 33 24 24 24 28 28 28 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 5 11 5 11 5 11 4 7 8 4 7 8 4 7 8 41 42 41 42 41 42 9 19 9 19 4 12 4 12 1 7 8 3 12 13 17 13 17 22 23 22 23 10 12 10 12 14 18 51 14 18 51 9 12 15 16 17 13 62 66 13 62 66 9 10 9 10 9 10 63 64 65 63 64 65 63 64 65 67 68 69 67 68 69 67 68 69 9 18 51 9 18 51 9 18 51 52 53 52 53 52 53 30 33 30 33 24 25 26 24 25 26 21 32 36 32 36 34 35 34 35 28 28 28 27 29 24 31 37 31 37 30 37 30 37 33 39 33 39 31 39 31 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 74.5857 -119.7738 -167.9972 -2.3568 -44.1686 121.4719 117.4237 -125.4971 0.6556 2.3201 119.3993 -114.448 -117.6348 -0.5556 125.5971 -3.8807 -179.5841 114.1847 -61.5187 -129.9009 54.3957 168.1055 -6.3072 5.6139 -168.7987 1.5398 179.6228 165.6923 -16.2247 -1.5988 -122.9447 118.8129 0.1063 -178.2672 9.8574 171.2743 -175.9404 -14.5235 88.3804 -69.2589 -79.8906 122.4701 164.1158 -16.8504 0.8387 179.8725 -165.7342 77.4781 -41.3193 -1.0526 -117.8402 123.3623 -0.1946 -179.3823 -122.1058 119.9715 -0.5036 11.05 131.341 -109.5591 -170.8208 -50.5298 68.5701 6.5666 -174.3714 -114.403 64.659 126.4046 -54.5334 179.3903 -60.8197 59.5568 -56.524 63.266 -176.3575 61.9049 -178.3051 -57.9286 63.4196 -176.1766 -56.4984 -60.4108 59.993 179.6712 -178.1674 -57.7636 61.9146 0.9097 115.2756 -119.1382 118.0975 -127.5365 -1.9504 -115.9779 -1.6119 123.9742 110.3475 -63.5501 -133.4495 52.6528 -7.1926 178.9098 178.6753 -10.5203 -25.5575 145.2469 -29.7641 -147.11 98.5757 173.8478 56.5018 -57.8125 -13.7775 175.4192 2.3982 4.3816 -168.6394 -177.4676 0.7155 -6.2726 171.9106 -81.6098 38.6577 149.8896 11.6281 -168.0375 -179.5843 5.6447 -177.5433 178.9414 -4.2466 -13.9857 169.1902 176.9352 0.1111 12.1965 -168.0518 -178.7622 0.9896 -1.942 178.3063 179.8715 0.1198 -175.5432 3.5201 0.2109 179.2742 177.4386 -2.6804 1.671 -178.448 -1.2688 178.9442 179.6727 -0.1144 -2.4883 177.4516 177.6305 -2.4296 0.4561 -179.8686 -179.757 -0.0818 1.411 -178.2639 -178.5287 1.7964 -170.704 2.1578 3.2778 176.1396 175.4518 -5.3405 1.4895 -179.3028 -6.1345 169.9529 -178.9853 -2.8979 -3.3636 176.9596 177.4276 -2.2492 4.2234 176.7815 -171.9315 0.6265 0.4754 -171.9789 -179.8483 7.6974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 7.00e-02 1.00e-07 1.00e-06 406 414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 26 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00157 0.00231 0.00232 0.00522 0.00554 0.00685 0.00788 0.00898 0.01020 0.01184 0.01330 0.01442 0.01590 0.01617 0.01744 0.01754 0.01826 0.01964 0.01998 0.02033 0.02047 0.02053 0.02075 0.02081 0.02086 0.02100 0.02103 0.02108 0.02110 0.02116 0.02119 0.02121 0.02125 0.02128 0.02136 0.02144 0.02147 0.02174 0.02247 0.02270 0.02371 0.02681 0.02968 0.03542 0.03923 0.04264 0.04356 0.04682 0.04762 0.04950 0.05005 0.05229 0.05395 0.05440 0.05528 0.05531 0.05539 0.05653 0.05657 0.05950 0.06477 0.06935 0.07134 0.07378 0.07521 0.07793 0.09867 0.10547 0.10672 0.11129 0.11193 0.11252 0.11943 0.12943 0.13025 0.13494 0.15101 0.15734 0.15958 0.15978 0.15988 0.15992 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16020 0.16022 0.16051 0.16059 0.16110 0.16376 0.16759 0.17279 0.17895 0.20432 0.20827 0.21056 0.21536 0.21935 0.22001 0.22004 0.22023 0.22192 0.22210 0.22904 0.23361 0.23453 0.23555 0.23941 0.24110 0.24528 0.24734 0.25188 0.26004 0.26745 0.27044 0.27281 0.27510 0.27627 0.28694 0.29796 0.30288 0.30622 0.30867 0.31175 0.32656 0.33128 0.34112 0.34282 0.34297 0.34360 0.34376 0.34477 0.34525 0.34534 0.34577 0.34582 0.34621 0.34631 0.34695 0.34823 0.34914 0.35006 0.35048 0.35059 0.35060 0.35102 0.35106 0.35117 0.35159 0.35190 0.35281 0.35502 0.35581 0.35728 0.35841 0.35986 0.36533 0.36837 0.38376 0.39267 0.41510 0.41708 0.41791 0.41827 0.42300 0.43138 0.43872 0.44580 0.45005 0.45306 0.45545 0.45588 0.45741 0.45831 0.45885 0.46013 0.46271 0.46416 0.46503 0.47705 0.50456 0.52381 0.52926 0.61638 0.67727 0.72021 0.85054 0.94281 3.34632 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 2.06641 2.81039 2.93072 2.86482 3.87536 2.42242 2.75942 2.54282 3.88684 3.51291 2.06399 2.06193 2.42327 2.82259 2.54339 2.75927 2.86501 2.86632 2.93515 2.93388 2.06155 2.06389 2.92437 2.06520 2.86347 2.36616 2.58464 2.76500 2.86880 5.45273 2.67167 2.67362 2.63412 2.07175 2.08128 2.75913 2.36495 2.33356 2.62986 2.04798 2.64214 2.64653 2.05322 2.05231 2.62414 2.04921 2.05265 2.64276 2.65006 2.64093 2.05440 2.63661 2.05585 2.63886 2.05345 2.64386 2.05390 2.05283 2.64679 2.64799 2.63845 2.05562 2.63937 2.05642 2.64023 2.05249 2.64219 2.05464 2.04927 2.06541 2.06976 2.06409 2.06959 2.06367 2.06496 1.87675 1.93676 1.90186 1.79362 1.92172 2.02583 2.10768 1.89548 2.23940 1.87017 1.53774 2.33031 2.41503 1.82050 1.98417 1.97654 1.87854 1.88009 1.91617 2.23201 2.10811 1.89093 1.87012 2.04346 2.25423 1.98519 1.98780 1.89954 1.87707 1.87347 1.90419 1.92173 2.04353 2.25650 1.98259 1.88208 1.87579 1.82110 1.91436 1.99486 1.96773 1.79135 1.87951 1.89229 1.93633 2.04545 1.90884 2.06772 2.03955 2.09900 2.11066 2.10638 2.06600 2.01114 1.92326 1.82853 1.94489 1.86899 1.87787 2.00969 2.01174 1.95607 2.31536 2.10586 2.10013 2.07717 2.09368 2.09459 2.09491 2.09681 2.08942 2.09694 2.10669 2.07961 2.09660 2.09709 2.09724 2.08884 2.09834 2.10257 2.07946 2.10340 2.08592 2.09367 2.10237 2.09091 2.08978 2.09543 2.09065 2.09704 2.09563 2.09118 2.09636 2.09007 2.09604 2.09704 2.08378 2.10990 2.07959 2.10696 2.08272 2.09217 2.09889 2.09608 2.08788 2.09042 2.10290 2.08802 2.09737 2.08860 2.09686 2.09259 2.07548 2.11408 1.91315 1.93416 1.91911 1.89867 1.89908 1.89917 1.93470 1.91877 1.91286 1.89907 1.89854 1.89940 3.09898 3.19057 3.10842 3.15806 1.39741 -2.02257 -2.84109 0.02212 -0.67249 2.19072 1.95734 -2.28467 -0.08184 -0.04422 1.99695 -2.08340 -2.14239 -0.10122 2.10161 -0.05798 -3.11827 1.99645 -1.06384 -2.25913 0.96377 2.97193 -0.15554 0.16866 -2.95881 0.01200 3.12478 2.84792 -0.32248 0.05194 -2.06109 2.15690 -0.04305 3.12295 0.13924 2.89819 -3.01778 -0.25883 1.50132 -1.20880 -1.53435 2.03872 2.84426 -0.33643 0.04739 -3.13330 -2.92534 1.31356 -0.75006 -0.09942 -2.14372 2.07586 0.03221 -3.07636 -2.21977 2.00076 -0.09227 0.14353 2.23281 -1.96883 -3.02609 -0.93681 1.14473 0.20829 -2.97129 -1.89566 1.20794 2.30546 -0.87412 3.12885 -1.05848 1.04188 -0.99537 1.10049 -3.08234 1.07541 -3.11192 -1.01156 1.10552 -3.07731 -0.99033 -1.05853 1.04182 3.12881 -3.11036 -1.01001 1.07697 0.11296 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1.91434 1.99484 1.96776 1.79136 1.87947 1.89229 1.93632 2.04549 1.90883 2.06773 2.03954 2.09900 2.11070 2.10634 2.06600 2.01119 1.92329 1.82851 1.94489 1.86898 1.87781 2.00976 2.01175 1.95606 2.31536 2.10585 2.10015 2.07716 2.09367 2.09458 2.09492 2.09682 2.08941 2.09693 2.10670 2.07962 2.09659 2.09708 2.09726 2.08883 2.09831 2.10259 2.07946 2.10340 2.08592 2.09366 2.10237 2.09091 2.08979 2.09543 2.09065 2.09705 2.09563 2.09118 2.09636 2.09007 2.09604 2.09704 2.08376 2.10992 2.07958 2.10697 2.08272 2.09217 2.09890 2.09608 2.08787 2.09042 2.10291 2.08801 2.09737 2.08860 2.09686 2.09259 2.07546 2.11410 1.91316 1.93416 1.91912 1.89866 1.89908 1.89916 1.93469 1.91876 1.91286 1.89908 1.89855 1.89940 3.09895 3.19050 3.10845 3.15798 1.39748 -2.02235 -2.84104 0.02232 -0.67241 2.19095 1.95705 -2.28497 -0.08214 -0.04449 1.99667 -2.08368 -2.14270 -0.10153 2.10130 -0.05805 -3.11828 1.99637 -1.06387 -2.25919 0.96377 2.97219 -0.15535 0.16873 -2.95880 0.01197 3.12469 2.84807 -0.32240 0.05221 -2.06082 2.15718 -0.04322 3.12283 0.13879 2.89846 -3.01815 -0.25848 1.50127 -1.20880 -1.53459 2.03852 2.84489 -0.33570 0.04735 -3.13324 -2.92565 1.31327 -0.75032 -0.09914 -2.14340 2.07620 0.03196 -3.07670 -2.21935 2.00121 -0.09186 0.14354 2.23291 -1.96872 -3.02613 -0.93676 1.14479 0.20783 -2.97164 -1.89620 1.20751 2.30493 -0.87455 3.12884 -1.05850 1.04184 -0.99531 1.10054 -3.08230 1.07541 -3.11192 -1.01158 1.10544 -3.07740 -0.99042 -1.05858 1.04176 3.12874 -3.11043 -1.01009 1.07689 0.11255 2.11588 -1.95811 2.16389 -2.11597 0.09323 -1.91748 0.08585 2.29505 1.72923 -1.26009 -2.53821 0.75565 -0.31561 2.97825 -3.06952 0.05309 -0.35190 2.77071 -0.47577 -2.69482 1.57311 3.08318 0.86413 -1.15112 -0.24045 3.09937 -0.04979 -0.02367 3.11035 -3.10064 0.01560 0.02245 3.13869 -1.24950 0.95858 3.00773 0.10285 -3.03370 -3.13524 0.01112 -3.13734 -3.12300 0.01173 0.00322 -3.13148 3.14022 0.00553 -0.00444 3.14125 -3.14145 0.00425 -0.00867 3.12884 -3.12466 0.01285 -3.06290 0.05695 -0.00160 3.11825 3.06511 -0.05966 0.00400 -3.12076 -0.00017 3.12943 -3.11992 0.00967 -0.00464 -3.13958 3.12014 -0.01480 -0.00043 3.13190 -3.12998 0.00235 0.00282 -3.12950 3.13774 0.00542 -2.96503 0.12117 0.02696 3.11316 2.98404 -0.12941 -0.00565 -3.11909 -0.02036 3.05556 -3.10626 -0.03035 -0.02215 -3.13486 3.09143 -0.02128 -0.00771 3.08576 -3.08418 0.00928 0.02887 -3.06350 3.14144 0.04907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001135 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.954508e-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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 3 3 4 4 5 5 6 6 9 9 10 10 11 12 12 12 14 14 14 17 17 19 20 21 21 21 22 22 23 23 23 24 27 28 30 30 31 31 31 32 33 33 34 40 40 41 41 42 42 43 43 45 45 47 51 51 52 52 53 53 54 54 56 56 58 62 62 62 66 66 66 2 3 6 40 5 11 6 11 9 19 7 8 13 17 13 14 12 13 62 66 15 16 17 18 51 20 21 22 23 27 30 33 24 25 26 28 28 29 32 36 32 34 38 37 34 35 39 41 42 43 44 45 46 47 48 47 49 50 52 53 54 55 56 57 58 59 58 60 61 63 64 65 67 68 69 1.0935 1.4872 1.5509 1.516 2.0508 1.2819 1.4602 1.3456 2.0568 1.859 1.0922 1.0911 1.2823 1.4936 1.3459 1.4601 1.5161 1.5168 1.5532 1.5525 1.0909 1.0922 1.5475 1.0929 1.5153 1.2521 1.3677 1.4632 1.5181 2.8855 1.4138 1.4148 1.3939 1.0963 1.1014 1.4601 1.2515 1.2349 1.3917 1.0837 1.3982 1.4005 1.0865 1.086 1.3886 1.0844 1.0862 1.3985 1.4023 1.3975 1.0871 1.3952 1.0879 1.3964 1.0866 1.3991 1.0869 1.0863 1.4006 1.4013 1.3962 1.0878 1.3967 1.0882 1.3972 1.0861 1.3982 1.0873 1.0844 1.093 1.0953 1.0923 1.0952 1.092 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0036|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 2 2 2 3 3 6 1 1 5 6 3 3 9 1 1 1 4 4 7 5 5 13 13 3 3 4 11 11 11 13 13 62 9 9 10 10 10 10 15 15 16 9 9 9 14 14 18 20 20 22 21 21 30 21 21 21 24 24 25 23 24 24 27 22 22 32 32 32 34 30 30 31 22 22 34 31 31 33 1 1 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 17 17 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 12 12 12 63 63 64 12 12 12 67 67 68 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 6 6 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 62 62 62 62 62 62 66 66 66 66 66 66 3 6 40 6 40 40 5 11 11 11 9 19 19 4 7 8 7 8 8 13 17 17 14 4 12 12 13 62 66 62 66 66 10 12 12 15 16 17 16 17 17 14 18 51 18 51 51 22 23 23 30 33 33 24 25 26 25 26 26 28 27 29 29 32 36 36 34 38 38 31 37 37 34 35 35 33 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 63 64 65 64 65 65 67 68 69 68 69 69 107.5296 110.9679 108.9688 102.7666 110.1065 116.0714 120.7614 108.603 128.3083 107.153 88.1061 133.5167 138.371 104.3068 113.6847 113.2473 107.6323 107.7215 109.7885 127.8846 120.7858 108.3425 107.1499 117.0814 129.1576 113.7431 113.8926 108.8356 107.5479 107.3418 109.1023 110.1073 117.0855 129.2878 113.5938 107.835 107.4748 104.3411 109.685 114.2968 112.7424 102.6366 107.6879 108.4205 110.9437 117.1957 109.3683 118.4714 116.8576 120.2637 120.932 120.6866 118.3728 115.23 110.1945 104.767 111.4342 107.085 107.5942 115.1467 115.2644 112.0747 132.6601 120.6568 120.3286 119.0132 119.959 120.0112 120.0292 120.1384 119.7148 120.1456 120.7046 119.1528 120.1266 120.1545 120.1632 119.6819 120.2258 120.4683 119.1444 120.5157 119.5142 119.9584 120.457 119.8002 119.7358 120.0594 119.7852 120.1518 120.0708 119.8156 120.1125 119.7521 120.0944 120.1514 119.3917 120.8882 119.1517 120.7201 119.3313 119.8727 120.2575 120.0964 119.6267 119.7721 120.4871 119.6345 120.1703 119.6677 120.1412 119.8968 118.9164 121.1281 109.6154 110.819 109.957 108.7858 108.8092 108.8146 110.8499 109.9377 109.5991 108.8085 108.7784 108.8275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0026|-DE/DX = 0.0033|-DE/DX = -0.0033|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A127 A128 A129 5 19 5 19 20 19 20 21 20 41 29 41 -1 -1 -2 177.5583 -DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = -0.0002 182.8065 178.0996 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 2 2 6 6 40 40 2 2 2 3 3 3 40 40 40 2 2 3 3 6 6 1 1 11 11 1 1 5 5 11 11 11 6 6 3 3 19 19 3 3 9 9 5 5 17 17 5 5 5 13 13 13 14 14 13 13 13 3 3 3 4 4 4 11 11 62 62 66 66 11 11 11 13 13 13 66 66 66 11 11 11 13 13 13 62 62 62 10 10 10 15 15 15 16 16 16 9 9 14 14 18 18 20 20 23 23 20 20 20 22 22 22 20 21 21 33 33 21 21 30 30 21 25 26 23 23 29 22 22 36 36 34 34 38 38 32 32 38 38 22 22 35 35 1 1 42 42 1 1 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49 17 17 53 53 17 17 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 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 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 24 24 27 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 40 40 40 40 40 40 5 5 5 5 11 11 11 11 6 6 6 11 11 9 9 9 9 21 21 21 21 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 62 62 62 62 62 62 62 62 62 66 66 66 66 66 66 66 66 66 17 17 17 17 17 17 17 17 17 51 51 51 51 51 51 22 22 22 22 23 23 23 23 23 23 23 30 30 30 30 33 33 33 33 24 24 24 28 28 28 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 5 11 5 11 5 11 4 7 8 4 7 8 4 7 8 41 42 41 42 41 42 9 19 9 19 4 12 4 12 1 7 8 3 12 13 17 13 17 22 23 22 23 10 12 10 12 14 18 51 14 18 51 9 12 15 16 17 13 62 66 13 62 66 9 10 9 10 9 10 63 64 65 63 64 65 63 64 65 67 68 69 67 68 69 67 68 69 9 18 51 9 18 51 9 18 51 52 53 52 53 52 53 30 33 30 33 24 25 26 24 25 26 21 32 36 32 36 34 35 34 35 28 28 28 27 29 24 31 37 31 37 30 37 30 37 33 39 33 39 31 39 31 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 80.0656 -115.8845 -162.7823 1.2676 -38.531 125.5189 112.1475 -130.902 -4.6888 -2.5335 114.417 -119.3698 -122.7501 -5.7996 120.4136 -3.3217 -178.6636 114.388 -60.9538 -129.4385 55.2197 170.2788 -8.9116 9.6633 -169.5271 0.6874 179.0366 163.1739 -18.4769 2.9762 -118.0917 123.5814 -2.4668 178.9316 7.9778 166.0538 -172.906 -14.8301 86.0191 -69.2589 -87.9119 116.8101 162.9643 -19.276 2.7153 -179.525 -167.6095 75.2612 -42.975 -5.6966 -122.8259 118.9379 1.8454 -176.2626 -127.1835 114.6352 -5.2864 8.2235 127.9305 -112.8059 -173.3822 -53.6751 65.5884 11.9343 -170.2422 -108.6135 69.21 132.093 -50.0835 179.27 -60.6462 59.6952 -57.0303 63.0534 -176.6051 61.6166 -178.2996 -57.9582 63.3417 -176.3171 -56.7419 -60.6491 59.692 179.2673 -178.2108 -57.8696 61.7057 6.4722 121.2569 -112.1663 124.0057 -121.2095 5.3672 -109.8387 4.9461 131.5228 99.0873 -72.1948 -145.4214 43.2965 -18.0762 170.6418 -175.8652 3.0516 -20.1569 158.7599 -27.2545 -154.3933 90.1373 176.6587 49.5199 -65.9495 -13.7769 177.5853 -2.8487 -1.3559 178.21 -177.6578 0.8916 1.2862 179.8356 -71.6021 54.9072 172.3193 5.9 -173.8117 -179.6366 0.637 -179.7565 -178.9346 0.6719 0.1848 -179.42 179.9208 0.316 -0.2551 179.9802 -179.991 0.2442 -0.4963 179.2696 -179.0316 0.7343 -175.4944 3.26 -0.0912 178.6632 175.6204 -3.4166 0.2287 -178.8084 -0.0096 179.3035 -178.7585 0.5546 -0.2653 -179.884 178.7724 -0.8463 -0.025 179.4454 -179.3356 0.1349 0.1618 -179.3083 179.7794 0.3093 -169.8904 6.938 1.5441 178.3726 170.9781 -7.4115 -0.3246 -178.7141 -1.1653 175.0738 -177.9766 -1.7375 -1.2672 -179.6137 177.1299 -1.2166 -0.4416 176.8019 -176.7129 0.5306 1.6528 -175.5285 179.9914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0032|-DE/DX = 0.0018|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0039|-DE/DX = -0.0039|-DE/DX = 0.0039|-DE/DX = 0.0039|-DE/DX = 0.0037|-DE/DX = 0.0038|-DE/DX = 0.0037|-DE/DX = -0.0038|-DE/DX = -0.0037|-DE/DX = -0.0037|-DE/DX = 0.005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 11 12 13 14 17 19 20 21 22 23 28 30 31 32 33 34 40 41 42 43 45 47 51 52 53 54 56 58 62 66 3 9 4 10 24 27 29 2 7 8 15 16 18 25 26 35 36 37 38 39 44 46 48 49 50 55 57 59 60 61 63 64 65 67 68 69 6-31g(d) 5 LANL2DZ 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 29 19 D and up 1 2 2 511.9951763 93.2801074 23.2206669 -10.00000000 -72.55482820 -12.74502310 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 173.1180854 185.2419886 73.1517847 14.6884157 3.00000000 23.83518250 473.89304880 157.63458230 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 100.7191369 130.8345665 53.8683720 14.0989469 5.00000000 6.49909360 351.46053950 85.50160360 0.00000000 0.00000000 0.00000000 0.00000000 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 6 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 1 No pseudopotential on this center. 36 1 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 6 No pseudopotential on this center. 41 6 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 6 No pseudopotential on this center. 46 1 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 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 563 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 69 69 69 1.00e+00 60 T Grimme-D3 -0.0898524410 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555.8987999999997 AuxInfo=1/0/N:62,66,47,58,43,45,54,56,41,42,52,53,6,14,40,51,1,17,11,13,12,3,9,4,10;19,20,31,32,34,30,33,23,21,22,28,27,29,24;5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25);(4,5)(6,7)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,19.3,20.3,22-1,23-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1,13.1;/rA:69CHNOCuCHHNOC3CC3CHHCHC2C2C3C3COHHO1C3O1C3C3C3C3C3HHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;;s3;s1s4;s6;s6;s5;;s3s4;s11;s9s10s12;s10;s14;s14;s9s14;s17;s5;s19;s20;s21;s21;s23;s23;s23;;s24s27;s28;s22;;s30s31;s22;s31s33;s33;s30;s32;s31;s34;s1;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s17;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;s12;s62;s62;s62;s12;s66;s66;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1084997 0.0699729 0.0517853 -14.35157 -14.35077 -10.30480 -10.30396 -10.26419 -10.25595 -10.24471 -10.24325 -10.24290 -10.23085 -10.22887 -10.21379 -10.21260 -10.19925 -10.19903 -10.19661 -10.19562 -10.19342 -10.19220 -10.18918 -10.18681 -10.18615 -10.18539 -10.18513 -10.18492 -10.18468 -10.18335 -10.18333 -10.17926 -10.17811 -10.17760 -10.17432 -10.17336 -10.17227 -4.29087 -2.80237 -2.79748 -2.79179 -1.11273 -1.11042 -1.03797 -0.94845 -0.93383 -0.92369 -0.89942 -0.87097 -0.86189 -0.85230 -0.84260 -0.81457 -0.79048 -0.77557 -0.75394 -0.74570 -0.74322 -0.73746 -0.73604 -0.72633 -0.71095 -0.70203 -0.66268 -0.65387 -0.64560 -0.64337 -0.61161 -0.60750 -0.60563 -0.59866 -0.59306 -0.58600 -0.57805 -0.55439 -0.53715 -0.52816 -0.52376 -0.51850 -0.51467 -0.50164 -0.49626 -0.48170 -0.47586 -0.47380 -0.46896 -0.46215 -0.45661 -0.45000 -0.44952 -0.44840 -0.44230 -0.43937 -0.43656 -0.43535 -0.43273 -0.42631 -0.42532 -0.41910 -0.41331 -0.41065 -0.40680 -0.40654 -0.40139 -0.39064 -0.38900 -0.38366 -0.38231 -0.37821 -0.37650 -0.37064 -0.36918 -0.36446 -0.36308 -0.36112 -0.35700 -0.35441 -0.34880 -0.34823 -0.34532 -0.34154 -0.34112 -0.33930 -0.33482 -0.33119 -0.31563 -0.30078 -0.29280 -0.27938 -0.27493 -0.26637 -0.25933 -0.25814 -0.25255 -0.25216 -0.24978 -0.24797 -0.24427 -0.24202 -0.23756 -0.23282 -0.22359 -0.21801 -0.20607 -0.18856 -0.11423 -0.01779 -0.01416 -0.01232 -0.00862 -0.00350 -0.00233 0.00563 0.00998 0.01588 0.03644 0.04641 0.05644 0.06541 0.09069 0.09552 0.10117 0.10378 0.10570 0.11611 0.11883 0.12575 0.12930 0.13519 0.13624 0.13886 0.14116 0.14232 0.14521 0.14929 0.15256 0.15402 0.15559 0.16013 0.16447 0.16753 0.17097 0.17307 0.17554 0.17735 0.17836 0.17985 0.18387 0.18861 0.19468 0.19837 0.20264 0.20575 0.20630 0.20978 0.21293 0.21764 0.21842 0.22490 0.22615 0.23244 0.23580 0.24407 0.25131 0.26135 0.26339 0.26774 0.27032 0.27154 0.27529 0.28627 0.29644 0.30271 0.31001 0.31367 0.31439 0.31874 0.33081 0.33470 0.33648 0.34343 0.34641 0.35672 0.36172 0.36620 0.37021 0.37625 0.38174 0.39406 0.42911 0.44678 0.45707 0.46319 0.47508 0.48838 0.49267 0.49672 0.49992 0.50699 0.51354 0.51650 0.52176 0.52690 0.53099 0.53874 0.54082 0.54208 0.54539 0.54858 0.55193 0.55277 0.55803 0.56117 0.56514 0.56580 0.56900 0.57068 0.57635 0.58125 0.58241 0.58250 0.58813 0.58892 0.59307 0.59529 0.60028 0.60421 0.60719 0.60970 0.61217 0.61499 0.61586 0.61831 0.62178 0.62246 0.62505 0.62754 0.63241 0.63511 0.64729 0.65232 0.65557 0.65706 0.66269 0.66778 0.67460 0.67630 0.68573 0.68937 0.69124 0.69580 0.70276 0.70392 0.71248 0.71658 0.72514 0.73156 0.73465 0.74381 0.74498 0.75399 0.76164 0.76458 0.77159 0.78372 0.78626 0.79283 0.79928 0.80387 0.80504 0.80864 0.81765 0.81974 0.82920 0.83075 0.83342 0.83566 0.83738 0.84256 0.84364 0.85112 0.85164 0.85552 0.85947 0.86553 0.86658 0.86828 0.87468 0.87630 0.87840 0.88606 0.89016 0.89371 0.90018 0.90306 0.91036 0.91155 0.91627 0.92257 0.92415 0.93091 0.93301 0.93658 0.93996 0.94444 0.94650 0.95313 0.95718 0.95944 0.96110 0.96415 0.97113 0.97638 0.98138 0.98874 0.99564 1.00135 1.00403 1.00725 1.01735 1.01892 1.02178 1.02695 1.03417 1.03645 1.04956 1.05329 1.06422 1.06958 1.08048 1.08895 1.09205 1.09418 1.10583 1.10705 1.11582 1.11688 1.12457 1.13236 1.13696 1.14025 1.15009 1.15390 1.15943 1.16383 1.16647 1.16969 1.17983 1.18733 1.19479 1.21193 1.22208 1.22801 1.24197 1.24651 1.25832 1.26076 1.26315 1.27478 1.27805 1.29178 1.29416 1.30876 1.31757 1.32701 1.33985 1.34880 1.35491 1.37458 1.38022 1.38703 1.39648 1.40170 1.40614 1.42144 1.43118 1.43491 1.43922 1.44789 1.45912 1.46319 1.47101 1.47610 1.47939 1.48679 1.49406 1.49565 1.50491 1.50878 1.50932 1.51167 1.51680 1.52453 1.52928 1.54766 1.56046 1.56141 1.56418 1.56695 1.58633 1.60088 1.60783 1.61144 1.61372 1.62450 1.65669 1.66381 1.67013 1.68056 1.68782 1.69063 1.69856 1.71600 1.72999 1.74387 1.75894 1.76645 1.77358 1.78324 1.78695 1.78999 1.79769 1.80176 1.81142 1.81341 1.81710 1.82282 1.82458 1.83151 1.83273 1.83513 1.84719 1.85404 1.87055 1.87124 1.87481 1.88330 1.88560 1.88890 1.89635 1.89788 1.90249 1.90559 1.91894 1.92507 1.93017 1.93626 1.94174 1.95000 1.96360 1.96713 1.97352 1.97787 1.98035 1.98472 1.98633 1.99217 2.00308 2.01396 2.02127 2.02619 2.04336 2.04533 2.05295 2.05801 2.06292 2.06803 2.08085 2.08573 2.09658 2.10173 2.10361 2.11334 2.12932 2.13598 2.13988 2.14410 2.14648 2.14983 2.15881 2.16808 2.17066 2.17388 2.17739 2.18313 2.18545 2.19202 2.19796 2.22164 2.22424 2.23338 2.23897 2.24044 2.24693 2.25353 2.26046 2.27456 2.27858 2.28771 2.29012 2.29614 2.30950 2.31139 2.31290 2.31842 2.31904 2.32314 2.33550 2.34956 2.35141 2.37938 2.38260 2.39110 2.41318 2.42502 2.43295 2.43553 2.44002 2.44467 2.46978 2.48232 2.49381 2.49993 2.53910 2.55429 2.56917 2.56973 2.58438 2.58851 2.59253 2.59631 2.59836 2.60200 2.60883 2.62889 2.64765 2.65211 2.65568 2.66453 2.66908 2.67137 2.68968 2.71559 2.72556 2.72912 2.73008 2.73675 2.74057 2.74494 2.75233 2.75820 2.76440 2.76703 2.77674 2.79503 2.80395 2.80709 2.81736 2.82009 2.83092 2.84652 2.85772 2.86695 2.90464 2.91409 2.92937 2.95084 2.96019 2.99994 3.01178 3.01468 3.06116 3.07109 3.07629 3.12078 3.16649 3.20374 3.22336 3.22980 3.37118 3.40534 3.40879 3.43414 13.99723 -16.5225 16.8947 -0.3926 23.6343 -271.3521 -236.9196 -175.1844 52.5957 -1.5039 -27.8089 -43.5334 -9.1009 52.6343 52.5957 -1.5039 -27.8089 -408.4628 409.2969 15.1240 -225.6674 238.2991 3.6235 -91.3738 -45.3815 79.7967 24.1136 -5349.5381 -12185.0238 -10806.3746 2238.5945 304.7387 2216.3882 1279.8964 434.0128 1070.2162 -3310.6954 -2346.3300 -3370.8419 533.7731 130.1617 595.1322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555.8987999999997 AuxInfo=1/0/N:62,66,47,58,43,45,54,56,41,42,52,53,6,14,40,51,1,17,11,13,12,3,9,4,10;19,20,31,32,34,30,33,23,21,22,28,27,29,24;5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25);(4,5)(6,7)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,19.3,20.3,22-1,23-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1,13.1;/rA:69CHNOCuCHHNOC3CC3CHHCHC2C2C3C3COHHO1C3O1C3C3C3C3C3HHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;;s3;s1s4;s6;s6;s5;;s3s4;s11;s9s10s12;s10;s14;s14;s9s14;s17;s5;s19;s20;s21;s21;s23;s23;s23;;s24s27;s28;s22;;s30s31;s22;s31s33;s33;s30;s32;s31;s34;s1;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s17;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;s12;s62;s62;s62;s12;s66;s66;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1126320 0.0717626 0.0527792 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 69 MxSgA2= 69. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 69 MxSgA2= 69. 1 -6.50045147e+00 6.64689006e+00 -1.54476547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6 1 7 8 29 6 1 1 7 8 6 6 6 6 1 1 6 1 6 6 6 6 6 8 1 1 8 6 8 6 6 6 6 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000417071 -0.000420165 0.001315467 0.000492195 0.000038119 -0.000162810 -0.000689155 -0.000179842 -0.000473151 0.000035922 0.000314635 -0.000943698 -0.000613926 -0.000919746 0.000098558 -0.000082548 0.000527338 -0.000118977 -0.000034750 -0.000047167 0.000104866 -0.000120482 -0.000077970 -0.000245143 0.001301961 -0.000022206 0.001925762 -0.001050096 0.000525715 0.000049671 0.000446247 -0.000440461 0.002216872 -0.000839485 0.001140149 0.000543745 0.000624439 0.000643946 -0.000833061 -0.001073956 0.000312059 -0.003109259 0.000454289 -0.000276462 0.000175601 0.000544536 0.000524977 0.000404128 -0.001877527 -0.002181133 0.001097725 0.001831951 0.000228019 -0.000714092 -0.001166916 0.006253074 -0.005849068 0.000816160 -0.029050309 0.007737255 -0.012461570 0.040301932 0.009806152 0.004787466 0.003522230 -0.002155376 0.015370148 -0.032618914 -0.016595580 0.004926834 0.018259544 0.009046757 -0.007908477 -0.010091549 0.006893987 -0.000745697 0.017587613 0.008096302 0.017806009 0.012533254 -0.010395005 -0.035335255 -0.024259562 0.004829428 0.009269323 0.003569936 -0.007944758 0.002066733 -0.005990207 0.017423344 0.005367095 0.005765432 0.017428477 -0.001066738 -0.000581810 -0.016734625 -0.005708807 0.000776601 -0.002702769 0.001145989 -0.002648732 -0.008112888 0.000487313 0.000048435 -0.001397388 -0.000593297 -0.000881373 -0.006197761 0.000539113 -0.000697523 -0.002547054 0.001037877 0.000284254 -0.001933840 -0.000104681 -0.001036772 -0.002492591 -0.000254704 -0.001526938 -0.000747888 0.001711658 -0.000028660 -0.000542746 0.000655726 0.002163002 -0.000114404 -0.001309506 0.001084089 -0.000402701 -0.000097314 -0.000342773 -0.000260204 -0.001351937 -0.001157935 0.000401298 -0.000048525 0.000463717 0.000351344 -0.000044597 -0.001229086 0.001472331 -0.000109857 0.000345927 -0.000674183 0.000653857 -0.001214621 -0.000697734 0.000286782 0.000771293 -0.000316713 0.000822435 -0.001903133 -0.000072366 0.001748910 0.000354717 0.009103267 -0.001603422 -0.003689719 -0.002760080 -0.000257643 0.000224952 -0.001584049 0.000004880 -0.000125210 -0.001250424 0.000518615 -0.002268654 -0.001759756 0.000292864 0.002913925 -0.000987672 0.002411993 0.001406856 0.008381470 -0.001341940 0.002214197 -0.003958095 -0.000001636 0.000701743 0.001720730 -0.001204287 0.000548236 -0.002295912 -0.000012610 -0.000780099 -0.000044830 0.000196244 0.000174179 -0.000168187 -0.000312447 -0.000050046 0.000446164 0.000292237 -0.000078218 -0.000059306 0.000880432 0.001352125 -0.001648439 0.000306635 -0.000495875 0.000022822 0.000214221 0.000030955 0.000995851 -0.000508231 -0.000594304 -0.000084791 0.040301932 0.006808977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1909.61305694439 -1912.14890410018 -2.535847155794 -1912.07664023986 0.072263860315 -1916.16482036031 -4.088180120441 -1917.69783283749 -1.533012477183 -1918.39031895057 -0.692486113079 -1918.51504072531 -0.124721774741 -1918.64595927352 -0.130918548210 -1918.68118631205 -0.035227038530 -1918.69928335351 -0.018097041461 -1918.70171124430 -0.002427890787 -1918.70213156556 -0.000420321258 -1918.70216090283 -0.000029337271 -1918.70216230476 -0.000001401932 -1918.70216272819 -0.000000423432 -1918.70216275707 -0.000000028880 -1918.70216276209 -0.000000005018 -1918.70216276508 -0.000000002995 -1918.70216276518 -0.000000000098 -1918.70216277 19 1.838372432402e+03 -1.437660333011e+04 5.677638986264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1350085 IEndB= 1350085 NGot= 2684354560 MDV= 2683454256 LenX= 2683454256 LenY= 2683008700 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT177408.900S Thu Apr 8 04:21:26 2021 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 C H N O Cu C H H N O C C C C H H C H C C C C C O H H O C O C C C C C H H H H H C C C C H C H C H H H C C C C H C H C H H H C H H H C H H H -0.101656 0.198607 -0.482197 -0.480424 0.268417 -0.073761 0.196681 0.199074 -0.483580 -0.480040 0.609170 -0.090437 0.610251 -0.073498 0.197256 0.196621 -0.104277 0.193105 -0.252028 0.027692 0.037532 0.116671 -0.070389 -0.500819 0.178755 0.190536 -0.611290 0.622294 -0.559429 -0.180004 -0.126268 -0.149693 -0.173865 -0.149684 0.185124 0.177514 0.171846 0.168990 0.169214 0.174669 -0.200064 -0.200729 -0.142865 0.167912 -0.148917 0.160029 -0.149642 0.160621 0.156742 0.156444 0.174339 -0.210793 -0.202140 -0.139937 0.159152 -0.147542 0.155753 -0.146410 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