Gaussian 16 GINC-EXP-10-42 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 6-May-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FTS # opt=(calcfc,ts,noeigen,maxstep=10,notrust) freq rb3lyp/genecp em=gd3 scrf=(smd,solvent=ethylethanoate) 632.0364000000002 0 1 AuxInfo=1/0/N:1;14;15;16;17;18;22;26;30;35;36;37;38;41;43;49;50;51;52;54;56;34;3;6;7;8;9;10;11;12;13;60;4;5;2;19;20;21;23;24;25;27;28;29;31;32;33;39;40;42;44;45;46;47;48;53;55;57;58;59;61/rA:61nC0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3286,3.3174,-.6633;-1.4234,2.0688,.8386;1.3472,3.9838,-.6294;1.229,.4077,-.3497;2.2171,-1.609,.5813;3.4714,-1.669,-1.0479;.7766,-2.6857,-.4598;.8947,-1.4455,2.1745;3.5662,-.4087,1.5754;-.0879,-.8046,-1.3869;2.592,.2504,-1.8876;-.0893,.3841,1.2659;2.5777,1.4754,.7782;.044,-.5119,2.17;3.4532,.8518,1.4643;3.3971,-.7379,-1.9084;-.0567,-2.0672,-1.1842;4.4655,1.7108,2.1854;4.9207,1.1548,3.0071;5.2483,1.998,1.4739;3.9906,2.6257,2.5468;4.3662,-.7778,-3.0675;5.1178,.0068,-2.9259;4.8612,-1.7489,-3.1186;3.8366,-.5644,-3.9998;-1.1489,-2.8692,-1.8547;-1.2642,-2.5464,-2.893;-.9256,-3.936,-1.8078;-2.0967,-2.6744,-1.338;-.9063,-.4128,3.3429;-1.916,-.1818,2.9899;-.9051,-1.3406,3.917;-.5853,.4112,3.9901;.4127,2.0863,-1.2703;-1.813,2.7145,.047;-3.1811,3.241,.4617;-1.951,1.9062,-1.2203;-4.0875,2.0205,.7217;-3.5958,3.8769,-.3313;-3.0878,3.8561,1.3632;-2.766,.6551,-1.0158;-2.2556,2.5278,-2.0712;-4.181,1.0661,-.4955;-5.0964,2.3493,.9945;-3.6978,1.4639,1.5847;-2.8606,.0761,-1.9379;-2.2626,.0233,-.28;-4.6772,1.6187,-1.3055;-5.0036,-.1735,-.1951;-4.5667,-1.1179,.7478;-6.2138,-.4078,-.859;-5.3191,-2.2603,1.0189;-3.6284,-.9619,1.2752;-6.972,-1.5495,-.5893;-6.5663,.3114,-1.5951;-6.5263,-2.4804,.3499;-4.9629,-2.9792,1.7519;-7.9088,-1.7112,-1.1158;-7.1125,-3.3708,.5592;-.8561,3.7662,-.1676;-.819,1.6256,-1.5613; g16 Output=TS_102_Solvent.log nprocshared=16 mem=32GB # opt=(calcfc,ts,noeigen,maxstep=10,notrust) freq rb3lyp/genecp em=gd3 1/5=1,8=10,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=118,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/5=1,8=10,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory 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 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 35 35 35 36 36 36 37 37 37 38 38 38 41 41 41 43 43 49 49 50 50 51 51 52 52 54 54 56 3 34 60 35 5 10 11 12 13 34 6 7 8 9 16 17 14 15 17 16 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 36 37 60 38 39 40 41 42 61 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 1.2177 1.3752 1.3604 1.0934 2.4311 2.0687 2.061 2.0853 2.057 2.0813 2.057 2.0781 2.0769 2.0613 1.27 1.2656 1.2631 1.2704 1.2791 1.2748 1.2798 1.2752 1.5129 1.5109 1.5114 1.5118 1.0915 1.0961 1.0924 1.0957 1.0911 1.0933 1.0934 1.0909 1.0968 1.0942 1.091 1.0959 1.5234 1.5094 1.438 1.5424 1.0977 1.0953 1.5072 1.0969 1.2151 1.5496 1.0956 1.0984 1.5626 1.0929 1.0927 1.0989 1.5178 1.4042 1.4001 1.3946 1.0875 1.3969 1.0878 1.3976 1.0868 1.3955 1.0867 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 3 3 34 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 1 2 2 2 36 36 37 35 35 35 38 38 39 35 35 35 41 41 42 36 36 36 43 43 44 37 37 37 43 43 46 38 38 38 41 41 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 34 60 60 10 11 12 13 11 12 34 13 34 13 34 34 6 7 8 9 7 9 8 9 16 17 14 15 17 16 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 37 60 37 60 60 38 39 40 39 40 40 41 42 61 42 61 61 43 44 45 44 45 45 43 46 47 46 47 47 41 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 35 116.8108 122.5299 120.6291 87.9712 87.3434 87.1842 87.3716 90.1216 88.8201 90.07 90.8688 89.4774 89.7447 95.9616 94.647 88.2064 87.4906 88.2626 88.1459 90.6154 89.9909 89.0707 90.0542 118.6596 119.3375 118.9647 118.5119 118.9119 119.2758 119.3 119.4242 126.1667 117.9489 115.8793 126.3982 117.5648 116.0229 126.4551 117.5642 115.9734 126.0975 118.0541 115.8283 110.4293 108.5191 110.0494 108.9248 111.0302 107.8073 108.7709 110.506 109.7654 109.4018 107.618 110.7096 109.9227 110.5986 108.7318 110.5486 107.6833 109.286 110.0768 110.5819 108.8506 110.5088 107.58 109.1713 123.418 109.0904 108.9138 107.6307 109.3594 112.6724 109.099 107.4677 110.0519 109.9732 110.9845 110.8335 107.5442 112.3389 111.9182 105.913 115.1792 110.4957 99.8931 112.9776 110.2221 108.962 108.9572 109.0568 106.4504 108.4487 111.8435 108.7976 109.9959 110.1899 107.5564 111.6481 107.2517 112.3493 107.2026 109.9849 108.1717 120.9011 120.747 118.3506 120.9016 119.8391 119.2592 120.9548 119.3664 119.6788 120.1335 119.744 120.1225 120.1224 119.733 120.1443 119.5367 120.1944 120.2688 113.1143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 5 10 11 6 7 5 10 11 6 7 4 4 4 5 5 4 4 4 5 5 34 13 12 8 9 34 13 12 8 9 10 5 5 4 4 10 5 5 4 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.0411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3427 174.5276 176.469 175.6365 183.1851 181.2087 180.8662 179.8405 179.256 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 3 60 3 34 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 11 12 34 5 10 13 34 5 10 13 34 5 11 12 34 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 37 37 37 60 60 60 2 2 2 36 36 36 60 60 60 2 36 37 35 35 35 39 39 39 40 40 40 35 35 35 42 42 42 61 61 61 36 36 36 44 44 44 45 45 45 37 37 37 46 46 46 47 47 47 38 38 41 41 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 58 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 34 34 60 60 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 34 34 34 34 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 16 16 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 60 60 60 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 4 4 35 35 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 17 17 17 16 16 16 16 14 14 14 14 15 15 15 15 1 1 1 1 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 6 22 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 41 42 61 41 42 61 41 42 61 1 1 1 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 41 48 49 41 48 49 41 48 49 38 48 49 38 48 49 38 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 59 78.5927 -103.3566 -163.0314 19.0321 88.4434 -2.2516 -91.3971 178.4924 -1.7726 -92.4675 178.3869 88.2765 177.3612 86.6662 -2.4793 -92.5898 -92.7653 176.5397 87.3942 -2.7163 4.3501 91.6876 -82.8735 -178.8349 2.0049 -85.9584 89.333 -176.0273 3.3021 91.3284 -84.0789 -178.7245 3.7169 -83.5835 90.9098 -173.1297 147.8039 -122.0752 58.9829 -31.2459 2.1839 89.6538 -85.9614 0.9913 -87.1862 89.2928 2.6226 -84.8948 90.766 2.706 90.9118 -85.5539 -1.2778 177.6935 2.3302 -175.9647 -0.7547 -179.8949 -0.5503 -179.1243 -5.0767 173.2516 -0.8874 -179.8729 -2.2882 176.8677 -2.7784 175.8148 -138.1264 -15.7352 104.1901 42.645 165.0362 -75.0384 -22.0663 97.2586 -144.9944 159.211 -81.464 36.2829 -107.2169 12.8955 135.2792 71.8627 -168.0249 -45.6412 -136.0088 -13.6603 106.3414 45.5218 167.8703 -72.128 -57.9605 -178.9253 62.775 61.063 -59.9017 -178.2015 -177.4279 61.6074 -56.6924 53.617 -174.9953 -67.0992 -65.5159 65.8718 173.7679 170.8405 -57.7718 50.1243 65.7276 -173.9621 -52.3053 -56.1129 -178.2691 65.2647 64.2633 -57.8929 -174.359 -176.3044 61.5394 -54.9267 58.543 -179.9846 -61.3169 -71.1837 50.2886 168.9563 176.5811 -61.9465 56.7212 52.2309 -64.9266 176.3387 175.0935 57.936 -60.7987 -69.0932 173.7493 55.0147 -51.0678 66.1194 -176.4946 -173.6688 -56.4817 60.9044 67.9183 -174.8946 -57.5085 -65.636 114.7895 59.3897 -120.1848 176.1714 -3.4031 -179.6702 0.2018 -0.0858 179.7863 179.7758 -0.218 0.1906 -179.8031 -0.0013 179.9625 -179.8741 0.0897 -0.2088 179.9576 179.7849 -0.0487 -0.0135 179.9052 -179.9772 -0.0585 0.1172 -179.8015 179.9501 0.0314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 246 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.11444 0.00008 0.00016 0.00024 0.00083 0.00182 0.00384 0.00523 0.00548 0.00599 0.00728 0.00804 0.00832 0.00856 0.01187 0.01292 0.01340 0.01381 0.01502 0.01635 0.01677 0.01745 0.01785 0.02050 0.02199 0.02403 0.02485 0.02681 0.02796 0.02868 0.03283 0.03462 0.03522 0.03563 0.03661 0.03804 0.03960 0.03990 0.04105 0.04224 0.04464 0.04609 0.04720 0.04833 0.04909 0.05019 0.05055 0.05566 0.05591 0.05599 0.05613 0.05709 0.05786 0.05852 0.05879 0.05942 0.05961 0.06007 0.06112 0.06131 0.06364 0.06528 0.06728 0.07007 0.07121 0.07158 0.07468 0.07817 0.07920 0.08240 0.08433 0.08592 0.08810 0.09487 0.09580 0.09846 0.10113 0.11119 0.11285 0.11613 0.11843 0.12030 0.12268 0.12409 0.12469 0.12565 0.12768 0.12813 0.12834 0.12852 0.13171 0.13206 0.14026 0.14178 0.14224 0.14297 0.14399 0.14444 0.14625 0.14936 0.15749 0.15975 0.17164 0.18943 0.19158 0.19353 0.19461 0.19538 0.20470 0.20673 0.20890 0.21085 0.21383 0.21664 0.21810 0.22009 0.22332 0.22583 0.22868 0.23276 0.24623 0.25158 0.25590 0.28139 0.28956 0.29454 0.29900 0.30158 0.30303 0.30391 0.31133 0.31825 0.33003 0.33113 0.33287 0.33506 0.33989 0.34014 0.34064 0.34179 0.34228 0.34249 0.34271 0.34481 0.34735 0.34823 0.34906 0.34969 0.35207 0.35412 0.35450 0.35486 0.35518 0.35533 0.35777 0.36091 0.36138 0.36275 0.36352 0.38421 0.41999 0.42663 0.43786 0.47268 0.47295 0.50585 0.50823 0.50955 0.51228 0.53147 0.55731 0.57220 0.60875 0.61189 0.62476 0.85331 1.61665 4.630115735e-13 0.00000000e+00 Linear search 1 2 0.00016699 0.00000007 0.00000007 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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A131 A132 A133 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 2.31224 2.60063 2.54765 2.07010 4.59717 3.89448 3.90734 3.90494 3.90620 3.90858 3.91752 3.92806 3.93550 3.89110 2.40197 2.39313 2.39589 2.40247 2.41842 2.41231 2.41812 2.40901 2.85023 2.84987 2.85155 2.85031 2.07229 2.06640 2.06317 2.07263 2.06325 2.06623 2.06553 2.06306 2.07268 2.06783 2.06268 2.07168 2.88249 2.84830 2.72956 2.90688 2.07343 2.07016 2.85311 2.07087 2.28254 2.92175 2.07038 2.07481 2.95666 2.06725 2.06182 2.07436 2.86709 2.65431 2.64852 2.63667 2.05422 2.64090 2.05551 2.64259 2.05427 2.63908 2.05422 2.05376 2.03975 2.11988 2.12339 1.52647 1.53521 1.54317 1.50847 1.56415 1.56503 1.62773 1.57403 1.58590 1.57322 1.61902 1.62050 1.52876 1.53348 1.51964 1.55356 1.56960 1.57382 1.56732 1.56737 2.08108 2.07795 2.08980 2.06188 2.09580 2.07669 2.07412 2.10182 2.19803 2.06132 2.02374 2.19898 2.05587 2.02815 2.20291 2.05140 2.02862 2.19097 2.06280 2.02912 1.89723 1.91977 1.93233 1.88183 1.90386 1.92779 1.89584 1.93271 1.92307 1.90107 1.88284 1.92720 1.92722 1.92998 1.89634 1.92608 1.88430 1.89885 1.91810 1.93461 1.89895 1.92465 1.87873 1.90772 2.03015 1.92351 1.92013 1.87725 1.92031 1.92631 1.89570 1.90035 1.90379 1.91464 1.92890 1.93479 1.88114 1.97943 1.94341 1.82054 1.98437 1.95274 1.76494 1.96004 1.91430 1.90622 1.90783 1.90895 1.86401 1.88442 1.94295 1.91764 1.91991 1.91068 1.88824 1.92693 1.87914 1.96858 1.87723 1.91985 1.88902 2.11234 2.10490 2.06590 2.10991 2.08953 2.08375 2.11066 2.08326 2.08926 2.09724 2.09001 2.09593 2.09671 2.08944 2.09704 2.08594 2.09826 2.09898 2.01861 3.15420 3.03493 3.07838 3.04840 3.08704 3.16217 3.14198 3.15122 3.14039 3.13747 1.43491 -1.72606 -2.99352 0.16833 1.57521 0.00404 -1.56518 -3.13343 0.00949 -1.56168 -3.13090 1.58404 3.14146 1.57029 0.00107 -1.56718 -1.56677 -3.13794 1.57602 0.00777 0.00251 1.53798 -1.54089 3.12353 -0.01533 -1.54200 1.49298 3.11354 0.00146 1.52807 -1.50692 -3.12760 -0.00775 -1.54269 1.53521 -3.12877 2.04788 -2.67030 0.48012 -1.09551 -0.00720 1.52630 -1.56062 -0.01218 -1.54096 1.50755 -0.00406 -1.53767 1.54966 -0.01070 1.51800 -1.53039 -0.00317 3.11353 0.01848 -3.09579 0.00675 -3.11954 0.00798 -3.11191 -0.01364 3.10110 0.01477 -3.10221 -0.00539 3.12120 0.00150 3.12170 -2.33539 -0.20345 1.89478 0.81998 2.95192 -1.23303 1.81398 -2.41250 -0.27700 -1.30804 0.74866 2.88416 -1.76574 0.32118 2.45844 1.35347 -2.84280 -0.70554 -2.45181 -0.31498 1.76789 0.71458 2.85141 -1.34891 -1.11880 3.05810 1.00133 1.00162 -1.10467 3.12174 3.09341 0.98713 -1.06965 1.05067 -2.96792 -1.07827 -1.07176 1.19284 3.08249 3.10115 -0.91744 0.97221 1.25659 -2.92761 -0.82103 -0.98529 -3.11035 1.13553 1.10549 -1.01957 -3.05687 -3.09309 1.06504 -0.97226 1.02452 3.13356 -1.05825 -1.21922 0.88982 2.98120 3.07800 -1.09614 0.99524 0.97388 -1.07071 3.12959 3.10263 1.05804 -1.02485 -1.14538 3.09322 1.01032 -0.95203 1.09374 -3.13571 -3.07539 -1.02962 1.02412 1.13514 -3.10228 -1.04854 -1.04424 2.10754 1.11537 -2.01603 -3.12140 0.03039 -3.13615 0.00492 -0.00453 3.13654 3.13719 -0.00603 0.00552 -3.13770 0.00165 -3.14068 -3.13942 0.00143 -0.00364 3.13846 3.13958 -0.00150 0.00035 3.14069 -3.14050 -0.00016 0.00063 -3.13971 -3.14147 0.00137 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2.31224 2.60063 2.54765 2.07010 4.59717 3.89447 3.90734 3.90494 3.90620 3.90858 3.91752 3.92807 3.93550 3.89110 2.40197 2.39313 2.39589 2.40247 2.41842 2.41231 2.41812 2.40901 2.85023 2.84987 2.85155 2.85031 2.07229 2.06640 2.06317 2.07264 2.06325 2.06622 2.06554 2.06306 2.07268 2.06782 2.06268 2.07169 2.88249 2.84830 2.72956 2.90688 2.07343 2.07016 2.85311 2.07087 2.28254 2.92175 2.07038 2.07481 2.95666 2.06725 2.06182 2.07436 2.86709 2.65431 2.64852 2.63667 2.05422 2.64090 2.05551 2.64259 2.05427 2.63908 2.05422 2.05376 2.03975 2.11988 2.12339 1.52647 1.53521 1.54317 1.50847 1.56416 1.56502 1.62773 1.57403 1.58591 1.57323 1.61902 1.62051 1.52876 1.53348 1.51964 1.55356 1.56959 1.57382 1.56732 1.56736 2.08108 2.07795 2.08981 2.06187 2.09580 2.07669 2.07412 2.10182 2.19803 2.06131 2.02375 2.19898 2.05586 2.02815 2.20291 2.05141 2.02862 2.19097 2.06280 2.02912 1.89723 1.91977 1.93233 1.88183 1.90385 1.92779 1.89583 1.93271 1.92307 1.90107 1.88284 1.92720 1.92721 1.92999 1.89634 1.92608 1.88430 1.89886 1.91814 1.93460 1.89893 1.92468 1.87874 1.90768 2.03016 1.92351 1.92013 1.87724 1.92031 1.92631 1.89570 1.90035 1.90379 1.91464 1.92890 1.93478 1.88114 1.97943 1.94341 1.82053 1.98437 1.95274 1.76495 1.96004 1.91430 1.90622 1.90783 1.90895 1.86401 1.88442 1.94295 1.91764 1.91991 1.91068 1.88824 1.92693 1.87914 1.96858 1.87723 1.91986 1.88902 2.11234 2.10490 2.06590 2.10991 2.08953 2.08375 2.11066 2.08326 2.08926 2.09724 2.09001 2.09593 2.09671 2.08944 2.09704 2.08594 2.09826 2.09898 2.01861 3.15419 3.03493 3.07838 3.04840 3.08704 3.16216 3.14198 3.15122 3.14039 3.13747 1.43493 -1.72604 -2.99352 0.16834 1.57524 0.00408 -1.56515 -3.13339 0.00952 -1.56165 -3.13088 1.58407 3.14148 1.57032 0.00109 -1.56715 -1.56674 -3.13790 1.57605 0.00781 0.00246 1.53793 -1.54094 3.12348 -0.01536 -1.54203 1.49296 3.11352 0.00145 1.52806 -1.50692 -3.12761 -0.00779 -1.54273 1.53517 -3.12882 2.04784 -2.67034 0.48008 -1.09555 -0.00723 1.52626 -1.56066 -0.01223 -1.54100 1.50751 -0.00411 -1.53772 1.54961 -0.01075 1.51795 -1.53044 -0.00315 3.11354 0.01850 -3.09578 0.00681 -3.11942 0.00801 -3.11187 -0.01362 3.10113 0.01478 -3.10220 -0.00542 3.12110 0.00152 3.12170 -2.33627 -0.20428 1.89388 0.81916 2.95115 -1.23388 1.81387 -2.41262 -0.27711 -1.30814 0.74856 2.88407 -1.76573 0.32119 2.45845 1.35346 -2.84280 -0.70554 -2.45161 -0.31479 1.76809 0.71476 2.85159 -1.34872 -1.11880 3.05810 1.00132 1.00161 -1.10467 3.12174 3.09341 0.98712 -1.06965 1.05067 -2.96791 -1.07826 -1.07176 1.19284 3.08249 3.10115 -0.91744 0.97221 1.25658 -2.92761 -0.82103 -0.98529 -3.11035 1.13553 1.10549 -1.01957 -3.05687 -3.09309 1.06504 -0.97226 1.02452 3.13356 -1.05825 -1.21922 0.88982 2.98120 3.07800 -1.09614 0.99524 0.97388 -1.07071 3.12959 3.10263 1.05804 -1.02485 -1.14538 3.09322 1.01033 -0.95203 1.09374 -3.13570 -3.07539 -1.02962 1.02412 1.13514 -3.10228 -1.04854 -1.04427 2.10751 1.11535 -2.01607 -3.12143 0.03035 -3.13616 0.00491 -0.00452 3.13654 3.13720 -0.00602 0.00552 -3.13770 0.00165 -3.14068 -3.13942 0.00143 -0.00364 3.13846 3.13958 -0.00150 0.00035 3.14069 -3.14050 -0.00016 0.00063 -3.13971 -3.14147 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.001909 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.111529e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 35 35 35 36 36 36 37 37 37 38 38 38 41 41 41 43 43 49 49 50 50 51 51 52 52 54 54 56 3 34 60 35 5 10 11 12 13 34 6 7 8 9 16 17 14 15 17 16 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 36 37 60 38 39 40 41 42 61 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 1.2236 1.3762 1.3482 1.0954 2.4327 2.0609 2.0677 2.0664 2.0671 2.0683 2.0731 2.0786 2.0826 2.0591 1.2711 1.2664 1.2678 1.2713 1.2798 1.2765 1.2796 1.2748 1.5083 1.5081 1.509 1.5083 1.0966 1.0935 1.0918 1.0968 1.0918 1.0934 1.093 1.0917 1.0968 1.0942 1.0915 1.0963 1.5253 1.5073 1.4444 1.5383 1.0972 1.0955 1.5098 1.0959 1.2079 1.5461 1.0956 1.0979 1.5646 1.0939 1.0911 1.0977 1.5172 1.4046 1.4015 1.3953 1.087 1.3975 1.0877 1.3984 1.0871 1.3965 1.087 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 34 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 1 2 2 2 36 36 37 35 35 35 38 38 39 35 35 35 41 41 42 36 36 36 43 43 44 37 37 37 43 43 46 38 38 38 41 41 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 34 60 60 10 11 12 13 11 12 34 13 34 13 34 34 6 7 8 9 7 9 8 9 16 17 14 15 17 16 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 37 60 37 60 60 38 39 40 39 40 40 41 42 61 42 61 61 43 44 45 44 45 45 43 46 47 46 47 47 41 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 35 116.869 121.4603 121.6611 87.4601 87.9611 88.4169 86.4287 89.6192 89.6697 93.2623 90.1855 90.8656 90.139 92.763 92.848 87.5914 87.8619 87.069 89.0126 89.9314 90.1731 89.8007 89.8038 119.237 119.0577 119.737 118.1367 120.0803 118.9855 118.8381 120.4254 125.9381 118.1051 115.9515 125.9925 117.7925 116.2043 126.2175 117.5368 116.2315 125.5332 118.1895 116.2602 108.7032 109.9947 110.7141 107.8206 109.0831 110.4541 108.6235 110.7361 110.1835 108.9235 107.879 110.4202 110.4216 110.5798 108.6521 110.3563 107.9626 108.796 109.8989 110.8451 108.802 110.2743 107.6432 109.3045 116.319 110.2089 110.0155 107.5583 110.0257 110.3694 108.6154 108.8822 109.0791 109.7009 110.5176 110.8551 107.7814 113.4129 111.3493 104.3091 113.6962 111.8836 101.1238 112.3018 109.6815 109.2183 109.3108 109.3748 106.7999 107.9694 111.3227 109.8726 110.0027 109.4738 108.1884 110.4049 107.6666 112.7915 107.5574 109.9995 108.2329 121.0281 120.6018 118.3676 120.8887 119.721 119.3903 120.932 119.3619 119.706 120.1631 119.7487 120.0882 120.1324 119.7162 120.1515 119.5156 120.2216 120.2628 115.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A124 A125 A126 A127 A128 A129 A130 A131 A132 5 10 11 6 7 5 10 11 6 4 4 4 5 5 4 4 4 5 34 13 12 8 9 34 13 12 8 10 5 5 4 4 10 5 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8888 176.378 174.6604 176.8745 181.1787 180.0223 180.5515 179.9311 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 3 60 3 34 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 11 12 34 5 10 13 34 5 10 13 34 5 11 12 34 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 37 37 37 60 60 60 2 2 2 36 36 36 60 60 60 2 36 37 35 35 35 39 39 39 40 40 40 35 35 35 42 42 42 61 61 61 36 36 36 44 44 44 45 45 45 37 37 37 46 46 46 47 47 47 38 38 41 41 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 34 34 60 60 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 34 34 34 34 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 16 16 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 60 60 60 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 4 4 35 35 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 17 17 17 16 16 16 16 14 14 14 14 15 15 15 15 1 1 1 1 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 6 22 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 41 42 61 41 42 61 41 42 61 1 1 1 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 41 48 49 41 48 49 41 48 49 38 48 49 38 48 49 38 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 82.2143 -98.8959 -171.5163 9.6448 90.2528 0.2315 -89.6783 -179.5323 0.5438 -89.4775 -179.3873 90.7586 179.9923 89.971 0.0612 -89.7928 -89.7695 -179.7908 90.2994 0.4453 0.1435 88.1195 -88.2865 178.9648 -0.8783 -88.3503 85.5415 178.3926 0.0835 87.5518 -86.34 -179.198 -0.444 -88.3896 87.9611 -179.2655 117.335 -152.9972 27.5086 -62.7684 -0.4125 87.4504 -89.417 -0.6979 -88.2902 86.3764 -0.2325 -88.1017 88.7889 -0.6129 86.9751 -87.6848 -0.1817 178.392 1.0589 -177.3755 0.3866 -178.7366 0.4571 -178.2993 -0.7815 177.6798 0.8464 -177.7437 -0.3085 178.8313 0.0861 178.86 -133.8083 -11.6571 108.5628 46.9812 169.1324 -70.6477 103.9334 -138.2263 -15.8711 -74.9452 42.8951 165.2504 -101.1692 18.4025 140.8584 77.5481 -162.8802 -40.4244 -140.4782 -18.0468 101.2926 40.9424 163.3738 -77.2868 -64.1025 175.2164 57.3718 57.3884 -63.2927 178.8627 177.2394 56.5582 -61.2863 60.199 -170.0492 -61.7804 -61.4073 68.3446 176.6134 177.6827 -52.5655 55.7033 71.9971 -167.7395 -47.0416 -56.453 -178.21 65.0613 63.3397 -58.4173 -175.146 -177.221 61.0221 -55.7066 58.7004 179.5395 -60.6332 -69.8561 50.9831 170.8104 176.3566 -62.8042 57.0231 55.7995 -61.347 179.3121 177.7675 60.6211 -58.7198 -65.6253 177.2282 57.8873 -54.5474 62.6666 -179.663 -176.2069 -58.993 58.6775 65.0387 -177.7474 -60.0769 -59.8308 120.7533 63.9062 -115.5097 -178.8431 1.741 -179.688 0.2817 -0.2593 179.7104 179.7475 -0.3458 0.3163 -179.7769 0.0943 -179.948 -179.8755 0.0822 -0.2087 179.8206 179.8849 -0.0858 0.0201 179.9484 -179.9374 -0.0091 0.0362 -179.8921 -179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 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 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 8 No pseudopotential on this center. 61 1 No pseudopotential on this center. 61 61 61 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632.0364000000002 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0.1730516 0.0655744 0.0591177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 180 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 4.15D-01 3.29D-01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 4.03D-01 1.64D-01. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 6.94D-03 1.01D-02. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 4.45D-05 1.20D-03. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 1.14D-07 3.87D-05. 159 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.82D-10 1.35D-06. 52 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 2.06D-13 4.34D-08. 1 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 2.31D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 1112 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 1 -0.006833580 -0.004018821 -0.001093064 -0.000196120 0.000748931 0.000104283 0.003461403 0.005184292 0.001045322 -0.001616719 -0.002651884 0.002045071 -0.001397437 -0.001486424 0.001482257 0.000652938 0.000010879 -0.000570844 0.001899129 -0.000927009 0.001433185 0.002297411 -0.001457869 -0.000824958 0.000303856 -0.000326151 0.000073360 0.002282562 0.000109938 0.000395563 -0.000051287 0.000570388 -0.000052271 0.002452376 -0.000428512 -0.000988916 0.000222865 -0.000142345 -0.000016043 -0.005101566 0.002868366 0.002867051 0.002238727 0.002507351 0.001790044 0.002804871 -0.000004460 -0.003516905 -0.004953349 -0.000207821 -0.002646605 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0.000550552 -0.000421998 0.000163120 0.000175864 -0.000119965 -0.000248088 0.000729730 -0.000271546 -0.000594768 0.000118894 0.000493230 0.000449698 -0.000572098 0.000444081 0.001175874 -0.000025405 -0.000056709 0.000789397 0.000037532 0.000677059 -0.000406574 0.000791564 -0.000963839 0.000093195 -0.000277561 0.000363343 0.000057985 0.000118816 0.000071322 -0.000470239 0.000000303 -0.000176730 0.000024748 0.000034091 -0.000040296 -0.000394252 -0.000601780 0.000140442 0.000080687 -0.000108318 0.000125466 -0.000184614 -0.000004158 -0.000101230 -0.000119176 -0.000209324 0.000042890 0.006345070 0.001237768 -0.001322486 0.007418721 0.000492766 0.000057402 0.007954165 0.001780905 8 -1842.75660261 PT557034S Wed May 7 03:24:01 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 26 30 34 35 36 37 38 41 43 49 50 51 52 54 56 60 C O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C O 0.744471 -0.429995 0.519077 0.525821 -0.509196 -0.501257 -0.498890 -0.508941 -0.504702 -0.490540 -0.509160 -0.489452 0.671330 0.669927 0.673295 0.668444 0.050207 0.048815 0.044363 0.042762 -0.529238 0.336585 0.037814 0.247714 0.034257 0.090024 -0.029681 0.168494 -0.048146 -0.060113 -0.001091 0.005195 0.003976 -0.472169 -0.00000 -19.19236 -19.16638 -19.16192 -19.16190 -19.15935 -19.15883 -19.15787 -19.15784 -19.15675 -19.13709 -14.39339 -10.33512 -10.32018 -10.31679 -10.31318 -10.31305 -10.24839 -10.21918 -10.19636 -10.19223 -10.18755 -10.18477 -10.18349 -10.18280 -10.18226 -10.18191 -10.18172 -10.18171 -10.18168 -10.17852 -10.17586 -10.17509 -3.16805 -3.12039 -1.97023 -1.96577 -1.96260 -1.92618 -1.92424 -1.90736 -1.11070 -1.08722 -1.08152 -1.07860 -1.07663 -1.02430 -1.00030 -0.99519 -0.99177 -0.99031 -0.87086 -0.86181 -0.84140 -0.77890 -0.75816 -0.74280 -0.74161 -0.73821 -0.73471 -0.73423 -0.72266 -0.64558 -0.62997 -0.60674 -0.59054 -0.57118 -0.56884 -0.56326 -0.56043 -0.54900 -0.54629 -0.52478 -0.51755 -0.51098 -0.50761 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0.25438 0.25818 0.26215 0.26849 0.27396 0.27456 0.28319 0.28566 0.29708 0.30338 0.31372 0.31795 0.32470 0.33513 0.33846 0.35395 0.35969 0.36552 0.37502 0.38429 0.40185 0.41407 0.42277 0.42981 0.43397 0.43569 0.44619 0.46924 0.47670 0.48693 0.50694 0.51050 0.52560 0.53106 0.53580 0.54226 0.54723 0.55194 0.55335 0.55729 0.55916 0.56058 0.56389 0.56626 0.57017 0.57274 0.57410 0.57717 0.57810 0.58340 0.58928 0.59125 0.59655 0.59930 0.60277 0.60591 0.60811 0.61252 0.61519 0.62079 0.62638 0.62965 0.63150 0.63668 0.64009 0.64465 0.65775 0.66317 0.66751 0.67211 0.67399 0.68583 0.68779 0.69471 0.70062 0.72209 0.72922 0.74397 0.74713 0.75398 0.75957 0.76932 0.77853 0.78733 0.79457 0.79867 0.80429 0.81200 0.81932 0.82212 0.83242 0.83439 0.84325 0.84476 0.85001 0.85235 0.85403 0.85656 0.86113 0.87053 0.87313 0.87578 0.87823 0.88592 0.89241 0.89753 0.90667 0.90949 0.91323 0.91912 0.92036 0.92302 0.93186 0.93748 0.94094 0.94402 0.94724 0.94974 0.95483 0.96318 0.96507 0.97466 0.97925 0.98972 0.99509 0.99650 1.00359 1.00942 1.02035 1.03592 1.04135 1.05262 1.05635 1.05883 1.06166 1.06626 1.07412 1.09428 1.09754 1.10331 1.11557 1.11830 1.12661 1.13710 1.14210 1.14883 1.14951 1.15686 1.16886 1.18025 1.18136 1.19288 1.19648 1.20638 1.21262 1.22993 1.23461 1.24392 1.25929 1.26346 1.27743 1.28197 1.28690 1.30198 1.31050 1.31259 1.32331 1.33673 1.35203 1.36422 1.37655 1.38780 1.38947 1.39039 1.40190 1.40806 1.42210 1.42736 1.42894 1.43404 1.44731 1.44960 1.45730 1.46863 1.47370 1.48741 1.49112 1.49645 1.50446 1.51477 1.52036 1.53346 1.54801 1.55079 1.56017 1.58880 1.59810 1.64628 1.64893 1.65998 1.66378 1.67511 1.67872 1.68398 1.68756 1.70410 1.71103 1.73836 1.74136 1.74522 1.74752 1.75214 1.76244 1.76657 1.77599 1.77952 1.78593 1.79083 1.80466 1.80755 1.81116 1.81444 1.81989 1.82749 1.83724 1.84129 1.85202 1.85809 1.86549 1.87050 1.87115 1.88302 1.88561 1.89477 1.90230 1.90676 1.91749 1.92323 1.93104 1.93455 1.93840 1.94502 1.94627 1.96122 1.96274 1.96728 1.97213 1.97631 1.98029 1.98540 1.99178 1.99602 2.00715 2.02256 2.03714 2.03987 2.04464 2.05849 2.06864 2.07530 2.08360 2.08782 2.09280 2.09626 2.11619 2.12565 2.13570 2.13700 2.14250 2.14770 2.15003 2.15374 2.15895 2.17119 2.17551 2.18104 2.18386 2.19133 2.19948 2.20815 2.21364 2.21644 2.22736 2.23778 2.23868 2.25171 2.26570 2.27882 2.30094 2.30391 2.30776 2.31385 2.31439 2.33292 2.36196 2.38977 2.40453 2.41975 2.42354 2.42499 2.43030 2.44312 2.45149 2.45522 2.46056 2.46130 2.46387 2.47591 2.49391 2.53646 2.56342 2.58509 2.60839 2.61754 2.63983 2.64380 2.65352 2.65928 2.66017 2.66451 2.67165 2.68279 2.71961 2.72616 2.73170 2.75269 2.76318 2.77325 2.78031 2.78175 2.78372 2.80629 2.81619 2.82526 2.85383 2.94168 2.94547 2.94591 2.95298 2.96470 2.96670 2.97309 2.97877 2.98607 3.03327 3.07183 3.07751 3.08424 3.08473 3.09314 3.11681 3.20727 3.41183 6.43454 9.57094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 C H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H C H H H H H C C C C H C H C H H H O H 0.761282 0.201125 -0.431903 0.518596 0.526865 -0.507967 -0.500824 -0.503183 -0.510271 -0.510259 -0.493761 -0.505553 -0.482682 0.670400 0.670926 0.672841 0.672718 -0.545611 0.206799 0.201385 0.190038 -0.545281 0.206955 0.190370 0.195548 -0.553988 0.200686 0.196566 0.205133 -0.544456 0.193903 0.191603 0.208767 -0.521051 0.135471 -0.295640 -0.323801 -0.282531 0.161499 0.171552 -0.286074 0.216011 -0.182579 0.162560 0.154579 0.176881 0.191014 0.151350 0.170004 -0.203579 -0.208962 -0.153511 0.152795 -0.148329 0.148523 -0.148726 0.151234 0.152230 0.151764 -0.463729 0.324275 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 665.325 -28.715 665.485 67.055 -96.765 452.800 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3085 -2.0416 1.2746 8.6501 -194.0487 -233.7209 -213.1588 0.1182 -1.2324 13.0388 19.5941 -20.0781 0.4840 0.1182 -1.2324 13.0388 183.1538 -128.8664 25.4460 23.4752 14.5845 -64.9170 85.9448 -19.9079 28.7487 52.0274 -15022.7569 -4856.7546 -2620.5010 293.1753 250.6680 -194.2561 42.5931 17.4678 90.2903 -3226.7586 -3067.1329 -1155.3881 -63.9632 -4.4780 -119.2042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1842.7566026 3.943E-9 1.748E-6 14.5472343,-19.0513881,4.5041538,0.9652852,0.6839712,3.6851145 C01 [X(C21H27N1O10Rh2)] -3.229164 -1.0326719 -0.2964271 -0.000000380 0.000000089 -0.000002208 -0.000000480 0.000001616 -0.000001484 -0.000000347 0.000000334 -0.000002653 -0.000000029 0.000000302 0.000001108 0.000000046 0.000000797 0.000002893 0.000000388 -0.000000172 0.000003273 -0.000000133 0.000000412 0.000003293 -0.000001527 0.000002712 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0.000000487 -0.000002340 -0.000000741 0.000000892 -0.000003461 -0.000000549 -0.000000900 -0.000001761 -0.000000340 0.000000596 -0.000002807 -0.000000230 0.000000430 -0.000004293 -0.000000972 0.000001817 -0.000003604 0.000000512 -0.000001065 -0.000001233 0.000000874 -0.000001491 -0.000003009 0.000000196 -0.000000725 -0.000002078 -0.000000513 0.000000801 -0.000003336 -0.000000522 0.000001204 -0.000001764 0.000000870 -0.000002163 -0.000000984 0.000000457 -0.000000797 -0.000000080 0.000000605 -0.000001377 -0.000003196 0.000000516 -0.000001117 -0.000001590 0.000000165 -0.000000442 -0.000000310 0.000000769 -0.000001891 -0.000001947 0.000000303 -0.000000675 0.000000389 -0.000000095 0.000000274 0.000000441 0.000000896 -0.000002242 -0.000001360 0.000001007 -0.000002460 -0.000003002 0.000000748 -0.000001629 -0.000000082 0.000000092 -0.000000155 0.000001406 0.000001234 -0.000002911 -0.000001802 0.000000790 -0.000001768 0.000000382 -0.000000666 0.000000704 -0.000002899 0.000000950 -0.000001463 -0.000001210 632.0364000000002 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Gaussian 16 GINC-EXP-10-42 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632.0364000000002 AuxInfo=1/0/N:1;14;15;16;17;18;22;26;30;35;36;37;38;41;43;49;50;51;52;54;56;34;3;6;7;8;9;10;11;12;13;60;4;5;2;19;20;21;23;24;25;27;28;29;31;32;33;39;40;42;44;45;46;47;48;53;55;57;58;59;61/rA:61nC0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1283,2.9591,-.9844;-1.4816,1.7075,.8011;1.0827,3.7,-1.1777;1.2663,.2934,-.4413;2.554,-1.364,.7888;2.9265,-2.2937,-1.0263;.8012,-2.4632,.9893;2.0752,-.2996,2.5136;4.2301,-.1939,.5405;-.3837,-.9067,-.1504;1.7067,-.7544,-2.1686;.8788,1.2408,1.3538;3.036,1.3463,-.6207;1.3638,.7465,2.4299;4.1113,.8939,-.1067;2.4355,-1.7994,-2.0894;-.2716,-2.0055,.4961;5.3515,1.7256,-.3176;5.6894,1.5968,-1.3529;5.1213,2.7843,-.17;6.1478,1.4102,.3596;2.7614,-2.4857,-3.3931;3.5505,-1.9174,-3.9004;3.1156,-3.5032,-3.2164;1.8831,-2.4952,-4.0443;-1.5431,-2.7895,.705;-2.1544,-2.7732,-.201;-1.3169,-3.8183,.992;-2.1187,-2.3165,1.5099;1.0635,1.505,3.6985;-.0001,1.7588,3.7378;1.3456,.9208,4.5763;1.6292,2.444,3.6911;.2017,1.6961,-1.5262;-1.9195,2.3452,.0255;-3.2145,2.9741,.5295;-2.1884,1.5355,-1.217;-4.2407,1.8585,.7914;-3.5916,3.6737,-.227;-3.0167,3.5445,1.4436;-3.1479,.3918,-.9918;-2.4604,2.1788,-2.0614;-4.4936,.9881,-.4612;-5.1873,2.2986,1.1239;-3.8815,1.2221,1.6108;-3.3247,-.167,-1.9155;-2.7377,-.2961,-.2509;-4.898,1.6416,-1.2449;-5.492,-.1265,-.2105;-5.2516,-1.1079,.7652;-6.6742,-.2071,-.959;-6.1688,-2.1354,.9888;-4.3394,-1.0693,1.3552;-7.5961,-1.2338,-.7375;-6.8749,.5424,-1.7213;-7.3462,-2.2021,.2374;-5.9644,-2.8848,1.7493;-8.5081,-1.2756,-1.3275;-8.0609,-3.0024,.4102;-.9531,3.3706,-.2926;-1.0979,1.147,-1.562; NMR incorrect structure lowlevel theory Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 35 35 35 36 36 36 37 37 37 38 38 38 41 41 41 43 43 49 49 50 50 51 51 52 52 54 54 56 3 34 60 35 5 10 11 12 13 34 6 7 8 9 16 17 14 15 17 16 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 36 37 60 38 39 40 41 42 61 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 1.2236 1.3762 1.3482 1.0954 2.4327 2.0609 2.0677 2.0664 2.0671 2.0683 2.0731 2.0786 2.0826 2.0591 1.2711 1.2664 1.2678 1.2713 1.2798 1.2765 1.2796 1.2748 1.5083 1.5081 1.509 1.5083 1.0966 1.0935 1.0918 1.0968 1.0918 1.0934 1.093 1.0917 1.0968 1.0942 1.0915 1.0963 1.5253 1.5073 1.4444 1.5383 1.0972 1.0955 1.5098 1.0959 1.2079 1.5461 1.0956 1.0979 1.5646 1.0939 1.0911 1.0977 1.5172 1.4046 1.4015 1.3953 1.087 1.3975 1.0877 1.3984 1.0871 1.3965 1.087 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 3 3 34 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 1 2 2 2 36 36 37 35 35 35 38 38 39 35 35 35 41 41 42 36 36 36 43 43 44 37 37 37 43 43 46 38 38 38 41 41 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 34 60 60 10 11 12 13 11 12 34 13 34 13 34 34 6 7 8 9 7 9 8 9 16 17 14 15 17 16 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 37 60 37 60 60 38 39 40 39 40 40 41 42 61 42 61 61 43 44 45 44 45 45 43 46 47 46 47 47 41 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 35 116.869 121.4603 121.6611 87.4601 87.9611 88.4169 86.4287 89.6192 89.6697 93.2623 90.1855 90.8656 90.139 92.763 92.848 87.5914 87.8619 87.069 89.0126 89.9314 90.1731 89.8007 89.8038 119.237 119.0577 119.737 118.1367 120.0803 118.9855 118.8381 120.4254 125.9381 118.1051 115.9515 125.9925 117.7925 116.2043 126.2175 117.5368 116.2315 125.5332 118.1895 116.2602 108.7032 109.9947 110.7141 107.8206 109.0831 110.4541 108.6235 110.7361 110.1835 108.9235 107.879 110.4202 110.4216 110.5798 108.6521 110.3563 107.9626 108.796 109.8989 110.8451 108.802 110.2743 107.6432 109.3045 116.319 110.2089 110.0155 107.5583 110.0257 110.3694 108.6154 108.8822 109.0791 109.7009 110.5176 110.8551 107.7814 113.4129 111.3493 104.3091 113.6962 111.8836 101.1238 112.3018 109.6815 109.2183 109.3108 109.3748 106.7999 107.9694 111.3227 109.8726 110.0027 109.4738 108.1884 110.4049 107.6666 112.7915 107.5574 109.9995 108.2329 121.0281 120.6018 118.3676 120.8887 119.721 119.3903 120.932 119.3619 119.706 120.1631 119.7487 120.0882 120.1324 119.7162 120.1515 119.5156 120.2216 120.2628 115.6578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 5 10 11 6 7 5 10 11 6 7 4 4 4 5 5 4 4 4 5 5 34 13 12 8 9 34 13 12 8 9 10 5 5 4 4 10 5 5 4 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.7224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8888 176.378 174.6604 176.8745 181.1787 180.0223 180.5515 179.9311 179.7638 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 3 60 3 34 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 11 12 34 5 10 13 34 5 10 13 34 5 11 12 34 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 37 37 37 60 60 60 2 2 2 36 36 36 60 60 60 2 36 37 35 35 35 39 39 39 40 40 40 35 35 35 42 42 42 61 61 61 36 36 36 44 44 44 45 45 45 37 37 37 46 46 46 47 47 47 38 38 41 41 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 58 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 34 34 60 60 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 34 34 34 34 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 16 16 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 60 60 60 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 4 4 35 35 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 17 17 17 16 16 16 16 14 14 14 14 15 15 15 15 1 1 1 1 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 6 22 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 41 42 61 41 42 61 41 42 61 1 1 1 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 41 48 49 41 48 49 41 48 49 38 48 49 38 48 49 38 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 59 82.2143 -98.8959 -171.5163 9.6448 90.2528 0.2315 -89.6783 -179.5323 0.5438 -89.4775 -179.3873 90.7586 179.9923 89.971 0.0612 -89.7928 -89.7695 -179.7908 90.2994 0.4453 0.1435 88.1195 -88.2865 178.9648 -0.8783 -88.3503 85.5415 178.3926 0.0835 87.5518 -86.34 -179.198 -0.444 -88.3896 87.9611 -179.2655 117.335 -152.9972 27.5086 -62.7684 -0.4125 87.4504 -89.417 -0.6979 -88.2902 86.3764 -0.2325 -88.1017 88.7889 -0.6129 86.9751 -87.6848 -0.1817 178.392 1.0589 -177.3755 0.3866 -178.7366 0.4571 -178.2993 -0.7815 177.6798 0.8464 -177.7437 -0.3085 178.8313 0.0861 178.86 -133.8083 -11.6571 108.5628 46.9812 169.1324 -70.6477 103.9334 -138.2263 -15.8711 -74.9452 42.8951 165.2504 -101.1692 18.4025 140.8584 77.5481 -162.8802 -40.4244 -140.4782 -18.0468 101.2926 40.9424 163.3738 -77.2868 -64.1025 175.2164 57.3718 57.3884 -63.2927 178.8627 177.2394 56.5582 -61.2863 60.199 -170.0492 -61.7804 -61.4073 68.3446 176.6134 177.6827 -52.5655 55.7033 71.9971 -167.7395 -47.0416 -56.453 -178.21 65.0613 63.3397 -58.4173 -175.146 -177.221 61.0221 -55.7066 58.7004 179.5395 -60.6332 -69.8561 50.9831 170.8104 176.3566 -62.8042 57.0231 55.7995 -61.347 179.3121 177.7675 60.6211 -58.7198 -65.6253 177.2282 57.8873 -54.5474 62.6666 -179.663 -176.2069 -58.993 58.6775 65.0387 -177.7474 -60.0769 -59.8308 120.7533 63.9062 -115.5097 -178.8431 1.741 -179.688 0.2817 -0.2593 179.7104 179.7475 -0.3458 0.3163 -179.7769 0.0943 -179.948 -179.8755 0.0822 -0.2087 179.8206 179.8849 -0.0858 0.0201 179.9484 -179.9374 -0.0091 0.0362 -179.8921 -179.9932 0.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.09499 0.00015 0.00020 0.00025 0.00088 0.00157 0.00269 0.00505 0.00526 0.00669 0.00708 0.00751 0.00772 0.00786 0.01038 0.01126 0.01216 0.01247 0.01388 0.01525 0.01669 0.01732 0.01774 0.01992 0.02170 0.02379 0.02489 0.02677 0.02790 0.02871 0.03318 0.03346 0.03411 0.03448 0.03516 0.03681 0.03795 0.03934 0.03984 0.04090 0.04364 0.04460 0.04473 0.04608 0.04867 0.04920 0.05001 0.05498 0.05581 0.05585 0.05592 0.05599 0.05604 0.05737 0.05845 0.05849 0.05866 0.05869 0.05917 0.06107 0.06120 0.06415 0.06558 0.06762 0.06975 0.07280 0.07482 0.07766 0.07934 0.08116 0.08360 0.08828 0.08914 0.09538 0.09652 0.09848 0.10459 0.11048 0.11178 0.11478 0.11752 0.11889 0.12180 0.12245 0.12361 0.12475 0.12722 0.12788 0.12806 0.12829 0.13079 0.13080 0.13973 0.14136 0.14147 0.14173 0.14226 0.14337 0.14359 0.14424 0.14557 0.15477 0.16133 0.17277 0.18395 0.18997 0.19167 0.19401 0.19949 0.20477 0.20921 0.21047 0.21152 0.21203 0.21258 0.21435 0.21942 0.22444 0.22487 0.23224 0.23492 0.25148 0.25626 0.27211 0.28231 0.29338 0.29710 0.30401 0.30654 0.30675 0.31308 0.31417 0.32610 0.33103 0.33222 0.33430 0.34020 0.34021 0.34030 0.34107 0.34109 0.34110 0.34195 0.34350 0.34441 0.34752 0.34893 0.34907 0.34947 0.35132 0.35363 0.35381 0.35390 0.35418 0.35744 0.36022 0.36047 0.36191 0.36284 0.37099 0.41673 0.42097 0.43668 0.46910 0.47059 0.50072 0.50096 0.50436 0.50984 0.51989 0.54278 0.56719 0.60444 0.60916 0.61763 0.82694 1.59046 R47 R10 A123 A1 D112 1 0.64238 0.38838 -0.20100 0.17302 0.15657 D1 A68 A3 D2 R2 Angle between quadratic step and forces= 86.10 degrees. 1 2 0.00008364 0.00000001 0.00000001 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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A131 A132 A133 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 2.31224 2.60063 2.54765 2.07010 4.59717 3.89448 3.90734 3.90494 3.90620 3.90858 3.91752 3.92806 3.93550 3.89110 2.40197 2.39313 2.39589 2.40247 2.41842 2.41231 2.41812 2.40901 2.85023 2.84987 2.85155 2.85031 2.07229 2.06640 2.06317 2.07263 2.06325 2.06623 2.06553 2.06306 2.07268 2.06783 2.06268 2.07168 2.88249 2.84830 2.72956 2.90688 2.07343 2.07016 2.85311 2.07087 2.28254 2.92175 2.07038 2.07481 2.95666 2.06725 2.06182 2.07436 2.86709 2.65431 2.64852 2.63667 2.05422 2.64090 2.05551 2.64259 2.05427 2.63908 2.05422 2.05376 2.03975 2.11988 2.12339 1.52647 1.53521 1.54317 1.50847 1.56415 1.56503 1.62773 1.57403 1.58590 1.57322 1.61902 1.62050 1.52876 1.53348 1.51964 1.55356 1.56960 1.57382 1.56732 1.56737 2.08108 2.07795 2.08980 2.06188 2.09580 2.07669 2.07412 2.10182 2.19803 2.06132 2.02374 2.19898 2.05587 2.02815 2.20291 2.05140 2.02862 2.19097 2.06280 2.02912 1.89723 1.91977 1.93233 1.88183 1.90386 1.92779 1.89584 1.93271 1.92307 1.90107 1.88284 1.92720 1.92722 1.92998 1.89634 1.92608 1.88430 1.89885 1.91810 1.93461 1.89895 1.92465 1.87873 1.90772 2.03015 1.92351 1.92013 1.87725 1.92031 1.92631 1.89570 1.90035 1.90379 1.91464 1.92890 1.93479 1.88114 1.97943 1.94341 1.82054 1.98437 1.95274 1.76494 1.96004 1.91430 1.90622 1.90783 1.90895 1.86401 1.88442 1.94295 1.91764 1.91991 1.91068 1.88824 1.92693 1.87914 1.96858 1.87723 1.91985 1.88902 2.11234 2.10490 2.06590 2.10991 2.08953 2.08375 2.11066 2.08326 2.08926 2.09724 2.09001 2.09593 2.09671 2.08944 2.09704 2.08594 2.09826 2.09898 2.01861 3.15420 3.03493 3.07838 3.04840 3.08704 3.16217 3.14198 3.15122 3.14039 3.13747 1.43491 -1.72606 -2.99352 0.16833 1.57521 0.00404 -1.56518 -3.13343 0.00949 -1.56168 -3.13090 1.58404 3.14146 1.57029 0.00107 -1.56718 -1.56677 -3.13794 1.57602 0.00777 0.00251 1.53798 -1.54089 3.12353 -0.01533 -1.54200 1.49298 3.11354 0.00146 1.52807 -1.50692 -3.12760 -0.00775 -1.54269 1.53521 -3.12877 2.04788 -2.67030 0.48012 -1.09551 -0.00720 1.52630 -1.56062 -0.01218 -1.54096 1.50755 -0.00406 -1.53767 1.54966 -0.01070 1.51800 -1.53039 -0.00317 3.11353 0.01848 -3.09579 0.00675 -3.11954 0.00798 -3.11191 -0.01364 3.10110 0.01477 -3.10221 -0.00539 3.12120 0.00150 3.12170 -2.33539 -0.20345 1.89478 0.81998 2.95192 -1.23303 1.81398 -2.41250 -0.27700 -1.30804 0.74866 2.88416 -1.76574 0.32118 2.45844 1.35347 -2.84280 -0.70554 -2.45181 -0.31498 1.76789 0.71458 2.85141 -1.34891 -1.11880 3.05810 1.00133 1.00162 -1.10467 3.12174 3.09341 0.98713 -1.06965 1.05067 -2.96792 -1.07827 -1.07176 1.19284 3.08249 3.10115 -0.91744 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1.05803 -1.02486 -1.14538 3.09321 1.01032 -0.95203 1.09374 -3.13570 -3.07539 -1.02962 1.02412 1.13514 -3.10227 -1.04853 -1.04422 2.10756 1.11539 -2.01601 -3.12138 0.03041 -3.13615 0.00492 -0.00453 3.13654 3.13718 -0.00604 0.00552 -3.13770 0.00165 -3.14068 -3.13942 0.00143 -0.00364 3.13846 3.13958 -0.00150 0.00035 3.14069 -3.14050 -0.00016 0.00063 -3.13971 -3.14147 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000653 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.100681e-10 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 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 35 35 35 36 36 36 37 37 37 38 38 38 41 41 41 43 43 49 49 50 50 51 51 52 52 54 54 56 3 34 60 35 5 10 11 12 13 34 6 7 8 9 16 17 14 15 17 16 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 36 37 60 38 39 40 41 42 61 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 1.2236 1.3762 1.3482 1.0954 2.4327 2.0609 2.0677 2.0664 2.0671 2.0683 2.0731 2.0786 2.0826 2.0591 1.2711 1.2664 1.2678 1.2713 1.2798 1.2765 1.2796 1.2748 1.5083 1.5081 1.509 1.5083 1.0966 1.0935 1.0918 1.0968 1.0918 1.0934 1.093 1.0917 1.0968 1.0942 1.0915 1.0963 1.5253 1.5073 1.4444 1.5383 1.0972 1.0955 1.5098 1.0959 1.2079 1.5461 1.0956 1.0979 1.5646 1.0939 1.0911 1.0977 1.5172 1.4046 1.4015 1.3953 1.087 1.3975 1.0877 1.3984 1.0871 1.3965 1.087 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 34 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 1 2 2 2 36 36 37 35 35 35 38 38 39 35 35 35 41 41 42 36 36 36 43 43 44 37 37 37 43 43 46 38 38 38 41 41 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 34 60 60 10 11 12 13 11 12 34 13 34 13 34 34 6 7 8 9 7 9 8 9 16 17 14 15 17 16 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 37 60 37 60 60 38 39 40 39 40 40 41 42 61 42 61 61 43 44 45 44 45 45 43 46 47 46 47 47 41 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 35 116.869 121.4603 121.6611 87.4601 87.9611 88.4169 86.4287 89.6192 89.6697 93.2623 90.1855 90.8656 90.139 92.763 92.848 87.5914 87.8619 87.069 89.0126 89.9314 90.1731 89.8007 89.8038 119.237 119.0577 119.737 118.1367 120.0803 118.9855 118.8381 120.4254 125.9381 118.1051 115.9515 125.9925 117.7925 116.2043 126.2175 117.5368 116.2315 125.5332 118.1895 116.2602 108.7032 109.9947 110.7141 107.8206 109.0831 110.4541 108.6235 110.7361 110.1835 108.9235 107.879 110.4202 110.4216 110.5798 108.6521 110.3563 107.9626 108.796 109.8989 110.8451 108.802 110.2743 107.6432 109.3045 116.319 110.2089 110.0155 107.5583 110.0257 110.3694 108.6154 108.8822 109.0791 109.7009 110.5176 110.8551 107.7814 113.4129 111.3493 104.3091 113.6962 111.8836 101.1238 112.3018 109.6815 109.2183 109.3108 109.3748 106.7999 107.9694 111.3227 109.8726 110.0027 109.4738 108.1884 110.4049 107.6666 112.7915 107.5574 109.9995 108.2329 121.0281 120.6018 118.3676 120.8887 119.721 119.3903 120.932 119.3619 119.706 120.1631 119.7487 120.0882 120.1324 119.7162 120.1515 119.5156 120.2216 120.2628 115.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A124 A125 A126 A127 A128 A129 A130 A131 A132 5 10 11 6 7 5 10 11 6 4 4 4 5 5 4 4 4 5 34 13 12 8 9 34 13 12 8 10 5 5 4 4 10 5 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8888 176.378 174.6604 176.8745 181.1787 180.0223 180.5515 179.9311 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 3 60 3 34 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 11 12 34 5 10 13 34 5 10 13 34 5 11 12 34 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 37 37 37 60 60 60 2 2 2 36 36 36 60 60 60 2 36 37 35 35 35 39 39 39 40 40 40 35 35 35 42 42 42 61 61 61 36 36 36 44 44 44 45 45 45 37 37 37 46 46 46 47 47 47 38 38 41 41 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 34 34 60 60 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 34 34 34 34 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 16 16 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 60 60 60 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 4 4 35 35 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 17 17 17 16 16 16 16 14 14 14 14 15 15 15 15 1 1 1 1 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 6 22 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 41 42 61 41 42 61 41 42 61 1 1 1 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 41 48 49 41 48 49 41 48 49 38 48 49 38 48 49 38 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 82.2143 -98.8959 -171.5163 9.6448 90.2528 0.2315 -89.6783 -179.5323 0.5438 -89.4775 -179.3873 90.7586 179.9923 89.971 0.0612 -89.7928 -89.7695 -179.7908 90.2994 0.4453 0.1435 88.1195 -88.2865 178.9648 -0.8783 -88.3503 85.5415 178.3926 0.0835 87.5518 -86.34 -179.198 -0.444 -88.3896 87.9611 -179.2655 117.335 -152.9972 27.5086 -62.7684 -0.4125 87.4504 -89.417 -0.6979 -88.2902 86.3764 -0.2325 -88.1017 88.7889 -0.6129 86.9751 -87.6848 -0.1817 178.392 1.0589 -177.3755 0.3866 -178.7366 0.4571 -178.2993 -0.7815 177.6798 0.8464 -177.7437 -0.3085 178.8313 0.0861 178.86 -133.8083 -11.6571 108.5628 46.9812 169.1324 -70.6477 103.9334 -138.2263 -15.8711 -74.9452 42.8951 165.2504 -101.1692 18.4025 140.8584 77.5481 -162.8802 -40.4244 -140.4782 -18.0468 101.2926 40.9424 163.3738 -77.2868 -64.1025 175.2164 57.3718 57.3884 -63.2927 178.8627 177.2394 56.5582 -61.2863 60.199 -170.0492 -61.7804 -61.4073 68.3446 176.6134 177.6827 -52.5655 55.7033 71.9971 -167.7395 -47.0416 -56.453 -178.21 65.0613 63.3397 -58.4173 -175.146 -177.221 61.0221 -55.7066 58.7004 179.5395 -60.6332 -69.8561 50.9831 170.8104 176.3566 -62.8042 57.0231 55.7995 -61.347 179.3121 177.7675 60.6211 -58.7198 -65.6253 177.2282 57.8873 -54.5474 62.6666 -179.663 -176.2069 -58.993 58.6775 65.0387 -177.7474 -60.0769 -59.8308 120.7533 63.9062 -115.5097 -178.8431 1.741 -179.688 0.2817 -0.2593 179.7104 179.7475 -0.3458 0.3163 -179.7769 0.0943 -179.948 -179.8755 0.0822 -0.2087 179.8206 179.8849 -0.0858 0.0201 179.9484 -179.9374 -0.0091 0.0362 -179.8921 -179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.1730516 0.0655744 0.0591177 1 -1842.75660261 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 8.64D+02 1.57D+01. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.68D+02 3.02D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.69D+00 2.00D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 3.92D-02 2.73D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 8.01D-05 8.81D-04. 162 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.34D-07 4.30D-05. 51 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.53D-10 1.27D-06. 4 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 1.52D-13 3.58D-08. 2 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 1.55D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1134 with 186 vectors. Isotropic polarizability for W= 0.000000 483.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT29661.200S Wed May 7 03:55:07 2025 -19.19236 -19.16638 -19.16192 -19.16190 -19.15935 -19.15883 -19.15787 -19.15784 -19.15675 -19.13709 -14.39339 -10.33512 -10.32018 -10.31679 -10.31318 -10.31305 -10.24839 -10.21918 -10.19636 -10.19223 -10.18755 -10.18477 -10.18349 -10.18280 -10.18226 -10.18191 -10.18172 -10.18171 -10.18168 -10.17852 -10.17586 -10.17509 -3.16805 -3.12039 -1.97023 -1.96577 -1.96260 -1.92618 -1.92423 -1.90736 -1.11070 -1.08722 -1.08152 -1.07860 -1.07663 -1.02430 -1.00030 -0.99519 -0.99177 -0.99031 -0.87086 -0.86181 -0.84140 -0.77890 -0.75816 -0.74280 -0.74161 -0.73821 -0.73471 -0.73423 -0.72266 -0.64558 -0.62997 -0.60674 -0.59054 -0.57118 -0.56884 -0.56326 -0.56043 -0.54900 -0.54629 -0.52478 -0.51755 -0.51098 -0.50761 -0.49025 -0.48635 -0.48078 -0.47984 -0.47869 -0.47418 -0.47106 -0.46888 -0.46339 -0.46107 -0.45980 -0.45820 -0.45168 -0.44966 -0.44774 -0.44106 -0.42722 -0.42382 -0.41510 -0.40657 -0.40541 -0.40278 -0.40045 -0.39915 -0.39735 -0.39649 -0.38261 -0.38087 -0.37851 -0.37377 -0.37090 -0.36741 -0.36570 -0.36277 -0.35504 -0.35182 -0.34783 -0.34490 -0.33932 -0.33184 -0.32878 -0.32612 -0.32110 -0.31792 -0.31601 -0.31372 -0.31202 -0.31012 -0.30101 -0.29799 -0.29411 -0.29125 -0.28357 -0.27483 -0.27008 -0.26766 -0.25104 -0.24578 -0.24268 -0.22530 -0.22088 -0.21980 -0.14011 -0.07970 -0.06699 -0.03878 -0.00325 -0.00017 0.00410 0.00720 0.01432 0.01869 0.02121 0.03243 0.03376 0.04320 0.05603 0.06304 0.06359 0.07284 0.09334 0.09790 0.11330 0.11659 0.12379 0.14204 0.14262 0.14382 0.14925 0.15368 0.16103 0.16252 0.16681 0.16969 0.17125 0.17233 0.17432 0.17559 0.17736 0.18020 0.18295 0.18430 0.18681 0.19008 0.19485 0.19857 0.20068 0.20567 0.21342 0.21584 0.22192 0.22289 0.22943 0.23949 0.24120 0.25078 0.25438 0.25818 0.26215 0.26849 0.27396 0.27456 0.28319 0.28566 0.29708 0.30338 0.31372 0.31795 0.32470 0.33513 0.33846 0.35395 0.35969 0.36552 0.37502 0.38429 0.40185 0.41407 0.42277 0.42981 0.43397 0.43569 0.44619 0.46924 0.47670 0.48693 0.50694 0.51050 0.52560 0.53106 0.53580 0.54226 0.54723 0.55194 0.55335 0.55729 0.55916 0.56058 0.56389 0.56626 0.57017 0.57274 0.57410 0.57717 0.57810 0.58340 0.58928 0.59125 0.59655 0.59930 0.60277 0.60591 0.60811 0.61252 0.61519 0.62079 0.62638 0.62965 0.63150 0.63668 0.64009 0.64465 0.65775 0.66317 0.66751 0.67211 0.67399 0.68583 0.68779 0.69471 0.70062 0.72209 0.72922 0.74397 0.74713 0.75398 0.75957 0.76932 0.77853 0.78733 0.79457 0.79867 0.80429 0.81200 0.81932 0.82212 0.83242 0.83439 0.84325 0.84476 0.85001 0.85235 0.85403 0.85656 0.86113 0.87053 0.87313 0.87578 0.87823 0.88592 0.89241 0.89753 0.90667 0.90949 0.91323 0.91912 0.92036 0.92302 0.93186 0.93748 0.94094 0.94402 0.94724 0.94974 0.95483 0.96318 0.96507 0.97466 0.97925 0.98972 0.99509 0.99650 1.00359 1.00942 1.02035 1.03592 1.04135 1.05262 1.05635 1.05883 1.06166 1.06626 1.07412 1.09428 1.09754 1.10331 1.11557 1.11830 1.12661 1.13710 1.14210 1.14883 1.14951 1.15686 1.16886 1.18025 1.18136 1.19288 1.19648 1.20638 1.21262 1.22993 1.23461 1.24392 1.25929 1.26346 1.27743 1.28197 1.28690 1.30198 1.31050 1.31259 1.32331 1.33673 1.35203 1.36422 1.37655 1.38780 1.38947 1.39039 1.40190 1.40806 1.42210 1.42736 1.42894 1.43404 1.44731 1.44960 1.45730 1.46863 1.47370 1.48741 1.49112 1.49645 1.50446 1.51477 1.52036 1.53346 1.54801 1.55079 1.56017 1.58880 1.59810 1.64628 1.64893 1.65998 1.66378 1.67511 1.67872 1.68398 1.68756 1.70410 1.71103 1.73836 1.74136 1.74522 1.74752 1.75214 1.76244 1.76657 1.77599 1.77952 1.78593 1.79083 1.80466 1.80755 1.81116 1.81444 1.81989 1.82749 1.83724 1.84129 1.85202 1.85809 1.86549 1.87050 1.87115 1.88302 1.88561 1.89477 1.90230 1.90676 1.91749 1.92323 1.93104 1.93455 1.93840 1.94502 1.94627 1.96122 1.96274 1.96728 1.97213 1.97631 1.98029 1.98540 1.99178 1.99602 2.00715 2.02256 2.03714 2.03987 2.04464 2.05849 2.06864 2.07530 2.08360 2.08782 2.09280 2.09626 2.11619 2.12565 2.13570 2.13700 2.14250 2.14770 2.15003 2.15374 2.15895 2.17119 2.17551 2.18104 2.18386 2.19133 2.19948 2.20815 2.21364 2.21644 2.22736 2.23778 2.23868 2.25171 2.26570 2.27882 2.30094 2.30391 2.30776 2.31385 2.31439 2.33292 2.36196 2.38977 2.40453 2.41975 2.42354 2.42499 2.43030 2.44312 2.45149 2.45522 2.46056 2.46130 2.46387 2.47591 2.49391 2.53646 2.56342 2.58510 2.60839 2.61754 2.63983 2.64380 2.65352 2.65928 2.66017 2.66451 2.67165 2.68279 2.71961 2.72616 2.73170 2.75269 2.76318 2.77325 2.78031 2.78175 2.78372 2.80629 2.81619 2.82526 2.85383 2.94168 2.94547 2.94591 2.95298 2.96470 2.96670 2.97309 2.97877 2.98607 3.03327 3.07183 3.07751 3.08424 3.08473 3.09314 3.11681 3.20727 3.41183 6.43454 9.57094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 C H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H C H H H H H C C C C H C H C H H H O H 0.761282 0.201125 -0.431904 0.518595 0.526866 -0.507967 -0.500825 -0.503183 -0.510271 -0.510259 -0.493761 -0.505553 -0.482682 0.670400 0.670926 0.672841 0.672719 -0.545611 0.206799 0.201384 0.190038 -0.545281 0.206955 0.190370 0.195548 -0.553988 0.200686 0.196566 0.205133 -0.544456 0.193903 0.191603 0.208767 -0.521050 0.135471 -0.295639 -0.323801 -0.282531 0.161499 0.171552 -0.286074 0.216011 -0.182579 0.162560 0.154579 0.176881 0.191014 0.151350 0.170004 -0.203579 -0.208962 -0.153512 0.152795 -0.148328 0.148523 -0.148726 0.151234 0.152230 0.151764 -0.463729 0.324275 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 26 30 34 35 36 37 38 41 43 49 50 51 52 54 56 60 C O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C O 0.761282 -0.431904 0.518595 0.526866 -0.507967 -0.500825 -0.503183 -0.510271 -0.510259 -0.493761 -0.505553 -0.482682 0.670400 0.670926 0.672841 0.672719 0.052611 0.047592 0.048397 0.049816 -0.521050 0.336596 0.037412 0.216484 0.034608 0.081820 -0.031229 0.170004 -0.050784 -0.060438 -0.002277 0.003902 0.003038 -0.463729 -0.00000 636.338 -5.746 449.900 29.795 -38.795 362.928 723.776 -45.795 632.572 79.272 -122.260 486.683 -447.4524 -8.6304 0.0005 0.0007 0.0009 7.3726 10.1280 16.3711 29.3385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -447.4523 14.9244 29.0877 33.3680 41.5964 45.4436 49.7206 54.0010 59.8733 65.1273 67.6591 68.1370 71.0006 75.4976 89.2485 117.1987 119.4626 130.7858 136.7877 139.1094 142.6720 156.7790 172.7432 189.2154 203.7742 215.0191 215.5321 233.0278 236.7356 237.6375 242.4683 247.5429 250.9656 275.6523 283.3198 291.7963 293.1918 306.7239 315.5275 323.0812 325.9885 335.8990 350.2153 366.3870 375.0724 410.1919 418.1752 431.3999 466.8480 489.4129 492.7054 519.9570 549.3142 579.6960 583.1339 593.8828 598.4932 608.8081 620.1902 623.3023 625.8662 629.4309 633.0215 685.9161 698.5071 700.1310 716.2846 717.4523 724.2283 765.4009 776.9939 793.0034 817.6231 842.6850 861.6861 866.7942 902.0027 921.5308 935.4876 947.1266 955.1847 958.1451 966.6892 970.3246 975.4170 987.4277 1002.9618 1010.7345 1015.2724 1054.5286 1055.9333 1056.3747 1057.1670 1057.3705 1059.6722 1071.8543 1074.0376 1074.9149 1075.9224 1081.3042 1096.1397 1107.5150 1141.4525 1161.8622 1177.3132 1192.3461 1216.9354 1226.8324 1249.3299 1277.7763 1283.3334 1293.4614 1321.7132 1346.2571 1357.7331 1363.0237 1367.0397 1378.7167 1382.4682 1398.7254 1400.5838 1401.9666 1406.1227 1415.6566 1419.6428 1432.6091 1451.9981 1452.7401 1454.1463 1461.0018 1473.0148 1473.9437 1476.2989 1478.9519 1495.8393 1496.7796 1498.2003 1499.1224 1499.6141 1505.7291 1518.0593 1524.8832 1542.4815 1561.3684 1563.7239 1597.7573 1638.5619 1650.6440 1658.7485 1716.8924 1879.2855 3042.0651 3051.4039 3058.5085 3067.1127 3067.3415 3068.3606 3069.2983 3087.0874 3097.7762 3100.1180 3102.9879 3113.2276 3136.0140 3138.6690 3139.6671 3139.9518 3166.5440 3174.4398 3175.0720 3175.1582 3176.0935 3180.0551 3184.4132 3194.0126 3201.3662 3212.5539 2.8615 5.3946 5.4962 4.0294 1.4074 4.0168 1.3187 1.3558 2.5256 2.0452 3.5986 2.8109 4.7611 7.0644 4.4643 3.0257 3.8130 4.8427 1.4786 3.4785 5.8077 13.4775 11.8108 4.9519 15.1162 5.0938 6.2338 4.7699 6.8298 6.5884 6.2798 6.7227 5.0539 3.4326 4.7588 6.8623 4.7699 6.3225 6.7466 5.0316 4.3913 6.1252 3.6229 9.3106 9.6884 5.8092 2.9772 7.1250 3.4152 4.1255 2.8405 2.1226 3.3197 4.8367 4.8515 5.1985 5.3215 2.8899 2.9913 3.0330 3.0444 5.4239 6.3973 4.2582 7.9039 7.7778 1.8461 7.0348 7.4761 7.0464 2.1201 2.5772 1.4910 2.4231 1.2477 2.7776 4.3901 1.5283 1.3787 2.1009 6.7232 6.4132 6.8899 6.7431 1.3564 2.2124 1.2689 2.0234 5.9931 1.4760 1.8898 1.5012 1.4763 1.4746 2.1852 1.7399 1.7305 1.7307 1.7283 2.9432 3.6746 1.8275 2.1701 2.1887 1.6686 1.0945 1.1455 2.4320 1.4843 1.5801 2.0638 1.6321 1.6989 1.4286 1.2892 1.3379 1.9658 1.2335 1.3367 1.4287 1.4949 1.4449 1.3493 1.4185 1.3365 1.6208 3.3574 3.3808 3.3595 3.1593 1.2031 1.1883 1.1531 1.1436 1.1044 1.1617 1.1385 2.0855 1.1663 1.0907 1.1015 1.0967 2.1731 4.7962 4.9359 6.4092 5.3402 7.8960 5.5140 10.8649 1.0806 1.0779 1.0708 1.0618 1.0396 1.0391 1.0376 1.0381 1.0846 1.0663 1.0983 1.0872 1.1007 1.0998 1.0972 1.0966 1.0982 1.0992 1.1059 1.1050 1.1058 1.1058 1.0867 1.0870 1.0904 1.0944 1.0982 0.3375 0.0007 0.0027 0.0026 0.0014 0.0049 0.0019 0.0023 0.0053 0.0051 0.0097 0.0077 0.0141 0.0237 0.0210 0.0245 0.0321 0.0488 0.0163 0.0397 0.0697 0.1952 0.2077 0.1045 0.3698 0.1388 0.1706 0.1526 0.2255 0.2192 0.2175 0.2427 0.1875 0.1537 0.2251 0.3443 0.2416 0.3505 0.3957 0.3094 0.2749 0.4072 0.2618 0.7364 0.8030 0.5759 0.3067 0.7813 0.4385 0.5822 0.4063 0.3381 0.5902 0.9576 0.9720 1.0803 1.1231 0.6311 0.6779 0.6942 0.7026 1.2661 1.5104 1.1804 2.2721 2.2463 0.5581 2.1335 2.3104 2.4322 0.7541 0.9549 0.5873 1.0138 0.5458 1.2296 2.1045 0.7647 0.7109 1.1104 3.6141 3.4689 3.7934 3.7406 0.7603 1.2709 0.7521 1.2179 3.6397 0.9671 1.2415 0.9870 0.9721 0.9713 1.4457 1.1777 1.1761 1.1782 1.1788 2.0275 2.6013 1.3207 1.6659 1.7408 1.3627 0.9168 0.9995 2.1567 1.3650 1.5200 2.0026 1.6088 1.7486 1.5255 1.4003 1.4645 2.1645 1.3814 1.5052 1.6468 1.7278 1.6733 1.5718 1.6750 1.5870 1.9599 4.1705 4.2038 4.1854 3.9732 1.5381 1.5211 1.4807 1.4738 1.4559 1.5334 1.5056 2.7614 1.5453 1.4570 1.4956 1.5026 3.0463 6.8890 7.1111 9.6399 8.4477 12.6755 8.9388 18.8695 2.2486 5.8769 5.8746 5.8522 5.7622 5.7599 5.7556 5.7622 6.0898 6.0285 6.2194 6.1679 6.2857 6.3727 6.3686 6.3688 6.3795 6.4939 6.5658 6.5632 6.5683 6.5722 6.4751 6.4945 6.5539 6.6082 6.6776 3415.0700 0.0849 0.3018 0.0766 1.3904 1.0917 1.8510 1.9278 2.3180 0.9218 0.3208 2.0284 4.5011 1.7667 1.6053 2.0416 1.5725 0.4660 0.6176 8.0292 12.6363 1.7494 29.1457 1.8922 0.4417 2.1786 1.3069 8.4824 0.0208 0.4173 0.7302 0.4944 22.8622 0.2813 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