Gaussian 16 GINC-EXP-9-13 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 11-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp em=gd3 632.0364000000002 0 1 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0452,3.7454,.3455;-1.1384,4.2953,-.0382;-.4523,2.0808,1.4469;1.1152,4.24,.5075;.7501,.4765,-.039;2.0567,-1.5544,-.0795;.7812,-2.3018,-1.5234;.7939,-2.3017,1.3937;3.2488,-.7063,1.3821;3.2288,-.6718,-1.526;-.4776,-.4244,1.3762;-.3535,-.3404,-1.5926;1.9325,1.1375,1.5152;2.0519,1.2699,-1.4194;2.9333,.4251,1.8629;2.9906,.5306,-1.8645;-.1422,-1.547,-1.9536;-.1753,-1.5961,1.7983;3.9031,1.1589,-2.8926;3.312,1.5066,-3.7448;4.3884,2.0352,-2.4527;4.655,.4406,-3.2224;-1.1148,-2.1127,-2.9612;-1.2664,-1.3878,-3.7682;-.7544,-3.0633,-3.3603;-2.0827,-2.2633,-2.4641;-1.0886,-2.1793,2.8511;-2.0583,-2.4026,2.3964;-.6613,-3.091,3.2671;-1.2596,-1.444,3.6402;3.8208,1.006,2.9387;3.2077,1.329,3.7868;4.5619,.274,3.2628;4.3261,1.8902,2.5401;-.4762,2.3974,.4741;-1.7975,2.9815,.072;-2.8518,2.9105,1.1614;-2.3341,2.5597,-1.2832;-3.3792,1.4673,1.2631;-3.6648,3.6015,.8972;-2.4289,3.2556,2.1141;-3.0223,1.1894,-1.2439;-3.036,3.3474,-1.5887;-1.512,2.5501,-2.0072;-4.0076,.9971,-.0699;-4.1215,1.4016,2.0662;-2.5565,.7956,1.5333;-3.5491,1.0233,-2.1913;-2.2441,.4309,-1.1922;-4.8951,1.6225,-.2503;-4.4511,-.4564,.001;-3.499,-1.4857,.1087;-5.803,-.8101,-.0599;-3.8901,-2.8243,.1461;-2.4453,-1.2339,.1638;-6.1998,-2.1506,-.02;-6.5559,-.029,-.1465;-5.2453,-3.1631,.0804;-3.135,-3.6037,.2235;-7.2567,-2.4006,-.0728;-5.5528,-4.2058,.1065; g16 Output=TS2_Conf1_2_Lactone.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp em=gd3 1/10=4,18=20,19=15,26=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=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 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 1/10=4,18=20,19=15,26=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=1,71=1,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 Add virtual bond connecting atoms H49 and O12 Dist= 3.93D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 2 3 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 7 8 9 10 17 18 15 16 18 17 49 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3603 1.1899 1.4511 1.4739 1.0233 2.4151 2.0789 2.0734 2.0617 2.0567 2.0665 2.0793 2.068 2.0604 1.2679 1.2653 1.2692 1.2716 1.2815 1.277 2.0807 1.2767 1.275 1.5108 1.5113 1.5104 1.5108 1.0939 1.0941 1.0909 1.0953 1.0921 1.0985 1.0941 1.0894 1.092 1.0952 1.0909 1.0936 1.4995 1.5177 1.5174 1.5399 1.0992 1.098 1.5339 1.0984 1.0955 1.547 1.0956 1.0959 1.5447 1.0967 1.0879 1.1006 1.5213 1.4062 1.3987 1.3951 1.0848 1.3987 1.0883 1.3984 1.0879 1.3951 1.0873 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A124 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 9 10 17 18 15 16 18 17 49 49 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 130.7564 95.0397 134.2039 90.4415 88.0825 86.7964 88.3968 88.3212 91.4323 87.9614 89.1969 91.1069 88.9669 87.8104 87.4297 87.6706 89.44 90.8913 89.8109 89.574 118.1137 119.4263 119.3398 119.0342 118.7547 119.7332 101.1547 123.7097 118.4207 118.4643 126.0966 117.8048 116.0957 126.3859 117.4528 116.1612 125.9547 118.1822 115.8459 125.8218 118.0712 116.0928 109.6264 109.1041 110.3711 107.3587 110.255 110.0667 109.4332 110.9351 108.4722 110.6371 107.5889 109.6878 108.9621 110.6148 109.7725 109.5993 107.3911 110.4309 109.6356 110.6461 108.8297 110.3679 107.6043 109.6909 111.3005 86.0417 113.3269 88.4675 113.9569 109.825 113.6687 116.2803 112.4788 109.2227 108.1741 109.9104 110.5915 111.659 107.2081 112.5907 105.9682 109.106 111.1641 110.2302 107.5736 111.5345 109.6788 109.4873 109.7659 109.3365 106.9254 114.6381 109.1894 107.6424 109.3518 109.4741 106.2003 110.9742 107.22 111.6346 108.6039 109.8966 108.3946 154.0594 120.3686 121.4171 118.2065 120.9699 119.4477 119.5824 121.0183 119.3845 119.5959 120.1908 119.65 120.1589 120.2347 119.653 120.1115 119.3785 120.3471 120.2744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A125 A126 A127 A128 A129 A130 A131 A132 11 12 7 8 11 12 7 8 5 5 6 6 5 5 6 6 14 13 9 10 14 13 9 10 6 6 5 5 6 6 5 5 -1 -1 -1 -1 -2 -2 -2 -2 176.4037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.1931 176.3966 175.481 180.832 180.4441 179.3879 179.5867 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 49 49 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 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 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 17 17 49 49 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 49 17 49 17 49 15 15 15 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 7 23 42 42 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 12 12 12 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -179.1885 0.7724 -114.2797 -0.761 65.6791 179.1977 -0.7448 114.5681 -118.2082 87.3491 -2.1299 -92.0388 178.2834 -4.1936 -93.6726 176.4185 86.7407 175.3623 85.8833 -4.0256 -93.7034 -93.4828 177.0381 87.1292 -2.5486 3.2636 90.0091 -85.1996 6.7217 146.5451 -81.277 58.5464 95.0851 -125.0916 5.3017 93.4394 -82.9875 2.7884 -84.0298 91.1518 3.2643 91.0844 -84.3895 1.81 -87.1775 89.245 4.231 -83.5857 91.9183 3.222 92.1517 -84.2228 1.239 -177.1855 0.3119 178.8815 -1.2593 179.3942 -2.0259 177.8527 -2.8965 178.5089 -6.3975 172.0594 -136.8544 41.6025 85.6892 -136.6441 -3.6208 175.7356 -1.0636 179.0565 -130.2838 -8.3235 112.2685 50.3041 172.2645 -67.1436 122.9293 -119.7655 1.2954 -57.1797 60.1256 -178.8135 -134.9898 -12.6373 107.9 46.4273 168.7798 -70.6829 -109.5551 10.989 133.0993 69.1535 -170.3024 -48.1921 0.6999 -114.8803 112.1178 112.2123 -3.3679 -136.3698 -175.0963 64.4732 -52.2753 -75.7267 163.8428 47.0943 59.0662 -61.3643 -178.1128 179.4049 -58.8733 56.688 80.9914 -157.2869 -41.7255 -52.549 69.1728 -175.2659 -59.7171 178.4643 61.4298 59.2212 -62.5974 -179.6319 178.5121 56.6935 -60.3411 46.4016 169.469 -75.6537 -72.3231 50.7444 165.6216 168.4853 -68.4472 46.43 53.489 -64.9685 176.4549 175.2572 56.7997 -61.7769 -67.7456 173.7969 55.2203 -46.8018 70.8158 -170.7648 -169.7819 -52.1643 66.2551 74.2521 -168.1304 -49.7109 -31.8789 -157.0812 84.966 -67.652 113.3824 55.9258 -123.0398 174.4743 -4.4913 -178.6297 1.3907 0.3687 -179.611 178.7507 -0.8284 -0.2366 -179.8157 -0.1888 179.6163 179.7908 -0.404 -0.0759 -179.7612 179.5024 -0.1829 -0.1305 179.8301 -179.9346 0.026 0.2615 -179.6991 179.9453 -0.0153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 41 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00007 0.00008 0.00059 0.00132 0.00300 0.00479 0.00496 0.00616 0.00709 0.00755 0.00828 0.00867 0.01121 0.01214 0.01248 0.01375 0.01408 0.01517 0.01684 0.01758 0.01819 0.01880 0.02207 0.02359 0.02447 0.02510 0.02597 0.02698 0.02768 0.02822 0.02846 0.03127 0.03393 0.03493 0.03730 0.03783 0.03842 0.03949 0.03994 0.04184 0.04320 0.04426 0.04651 0.04835 0.04900 0.05073 0.05106 0.05255 0.05369 0.05626 0.05692 0.05717 0.05760 0.05826 0.05858 0.05927 0.05991 0.06159 0.06325 0.06562 0.06710 0.06884 0.07001 0.07277 0.07359 0.07498 0.07576 0.07769 0.07996 0.08487 0.09170 0.09632 0.09834 0.10056 0.10495 0.10691 0.11253 0.11427 0.11660 0.11979 0.12113 0.12418 0.12529 0.12663 0.12795 0.12848 0.12869 0.12910 0.13008 0.13358 0.13524 0.13902 0.13993 0.14034 0.14168 0.14383 0.14397 0.14627 0.15409 0.15782 0.17610 0.18064 0.18362 0.18717 0.19229 0.19455 0.19638 0.20341 0.20989 0.21096 0.21315 0.21481 0.22224 0.22468 0.22953 0.23884 0.24065 0.24392 0.24655 0.24954 0.26074 0.27046 0.28274 0.28871 0.29627 0.30031 0.30350 0.30517 0.31126 0.31685 0.32029 0.32517 0.32890 0.33172 0.33466 0.33565 0.33602 0.33673 0.34006 0.34183 0.34265 0.34343 0.34466 0.34499 0.34731 0.34812 0.34988 0.35151 0.35291 0.35488 0.35561 0.35604 0.35791 0.35824 0.35942 0.36045 0.36279 0.36999 0.42013 0.42865 0.43309 0.43712 0.47217 0.47460 0.50551 0.50717 0.51064 0.52759 0.56318 0.57072 0.60578 0.61179 0.62451 0.77107 0.96514 1.37574 -3.02809267e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 2.58116 2.24628 2.73685 2.78129 1.92974 4.56551 3.94567 3.92584 3.89514 3.88126 3.90349 3.91136 3.91235 3.90189 2.39653 2.39374 2.39629 2.40065 2.41746 2.41104 4.82854 2.41371 2.40969 2.85549 2.85524 2.85746 2.85867 2.07143 2.06515 2.06229 2.06942 2.06129 2.06861 2.06578 2.07085 2.06184 2.06660 2.06171 2.07062 2.83677 2.87180 2.86178 2.90461 2.07314 2.07314 2.90378 2.07521 2.06273 2.92124 2.07023 2.07665 2.91863 2.07067 2.06675 2.07970 2.86748 2.65273 2.64472 2.63533 2.05223 2.64062 2.05609 2.64148 2.05441 2.63678 2.05402 2.05353 2.28773 1.65265 2.34266 1.57684 1.54241 1.52422 1.54465 1.53537 1.58048 1.54734 1.55520 1.59553 1.54671 1.52954 1.52542 1.53543 1.56793 1.57455 1.57165 1.56374 2.06941 2.09161 2.08455 2.07168 2.05696 2.07982 1.45050 2.24016 2.06809 2.07944 2.20095 2.05462 2.02748 2.20285 2.05347 2.02669 2.20430 2.05518 2.02371 2.20422 2.04050 2.03821 1.89886 1.91555 1.92824 1.88228 1.90249 1.93542 1.90568 1.93310 1.90738 1.91729 1.87609 1.92331 1.92528 1.89706 1.92529 1.88299 1.93012 1.90215 1.91744 1.93026 1.89743 1.92942 1.87796 1.91030 1.98893 1.50294 2.04106 1.54070 1.95399 1.95654 1.98317 2.01875 1.97043 1.92104 1.88095 1.91568 1.92511 1.94940 1.86980 1.93596 1.86387 1.91487 1.92915 1.92908 1.88925 1.94573 1.91761 1.91329 1.92194 1.90354 1.85968 1.96033 1.90768 1.90222 1.91720 1.91537 1.85818 1.92151 1.87051 1.94520 1.88293 1.95332 1.88704 1.98817 2.10274 2.11288 2.06755 2.10723 2.08319 2.09274 2.11110 2.08377 2.08831 2.09931 2.08993 2.09394 2.09597 2.09036 2.09685 2.08519 2.09887 2.09912 3.07778 3.06886 3.07213 3.06497 3.13864 3.15331 3.14244 3.13886 -3.02134 0.10408 -2.15872 -0.10227 0.96586 3.02231 -0.10011 1.90434 -2.14380 1.56512 -0.00379 -1.57732 3.14053 -0.01669 -1.58561 3.12405 1.55871 3.11319 1.54427 -0.02926 -1.59459 -1.57352 3.14075 1.56723 0.00189 0.00211 1.52603 -1.54319 0.02355 2.29968 -1.51837 0.75775 1.55961 -2.44745 0.04473 1.58774 -1.48997 -0.00264 -1.52737 1.54111 0.01608 1.54567 -1.51925 0.00699 -1.53982 1.53233 0.02450 -1.50496 1.56021 -0.00183 1.54472 -1.52747 -0.00178 3.13828 -0.00769 3.10923 0.00459 -3.11859 0.00027 -3.12062 0.00299 -3.11396 -0.01853 3.12456 -1.85890 1.28420 2.13560 -2.01784 -0.03998 3.08345 0.00203 3.12320 -2.35385 -0.21924 1.87852 0.80432 2.93893 -1.24649 1.76596 -2.46144 -0.32189 -1.35702 0.69876 2.83830 -2.05736 0.05613 2.17823 1.08286 -3.08684 -0.96474 2.46192 -1.76006 0.32448 -0.70194 1.35926 -2.83939 0.09461 -1.88237 2.08037 2.10107 0.12409 -2.19636 -3.06680 1.11626 -0.91439 -1.35460 2.82846 0.79781 0.98874 -1.11139 3.14115 3.09574 -1.08428 0.95950 1.36516 -2.81486 -0.77108 -0.96114 1.14203 -3.09738 -0.98843 -3.12408 1.12102 1.08483 -1.05082 -3.08890 -3.12101 1.02653 -1.01155 0.93442 3.06693 -1.19194 -1.12958 1.00293 3.02724 3.06238 -1.08829 0.93602 0.96836 -1.07515 -3.13656 3.10152 1.05800 -1.00341 -1.14679 3.09288 1.03147 -0.94039 1.09537 -3.11399 -3.06749 -1.03172 1.04210 1.17847 -3.06895 -0.99512 -0.78657 -2.93996 1.26925 -1.09903 2.03589 1.06132 -2.08695 3.13271 -0.01556 3.13176 -0.01708 -0.00333 3.13102 -3.13460 0.00719 0.00045 -3.14095 0.00338 -3.13525 -3.13093 0.01363 0.00241 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0.00017 0.00018 0.00018 0.00004 0.00005 0.00006 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00007 0.00008 0.00008 0.00013 0.00040 0.00003 0.00001 0.00004 0.00018 0.00005 0.00020 -0.00014 -0.00012 -0.00027 -0.00054 -0.00012 -0.00039 -0.00000 -0.00005 -0.00015 -0.00029 -0.00017 -0.00032 -0.00201 -0.00186 -0.00204 -0.00188 -0.00174 -0.00191 -0.00384 -0.00361 -0.00350 -0.00370 -0.00348 -0.00336 -0.00350 -0.00320 -0.00344 -0.00325 -0.00295 -0.00319 0.00005 0.00007 0.00003 0.00003 0.00005 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00008 0.00008 0.00008 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.58116 2.24628 2.73685 2.78129 1.92974 4.56551 3.94568 3.92582 3.89514 3.88125 3.90350 3.91136 3.91235 3.90188 2.39653 2.39375 2.39629 2.40066 2.41745 2.41104 4.82853 2.41371 2.40968 2.85549 2.85524 2.85746 2.85868 2.07144 2.06512 2.06231 2.06939 2.06129 2.06864 2.06578 2.07085 2.06184 2.06658 2.06172 2.07064 2.83677 2.87180 2.86178 2.90461 2.07314 2.07314 2.90378 2.07521 2.06273 2.92124 2.07023 2.07665 2.91864 2.07067 2.06675 2.07970 2.86748 2.65273 2.64472 2.63532 2.05224 2.64062 2.05609 2.64148 2.05441 2.63678 2.05402 2.05353 2.28773 1.65266 2.34266 1.57684 1.54241 1.52421 1.54465 1.53538 1.58049 1.54734 1.55520 1.59552 1.54671 1.52954 1.52541 1.53541 1.56792 1.57456 1.57164 1.56374 2.06940 2.09161 2.08455 2.07169 2.05697 2.07983 1.45054 2.23988 2.06808 2.07943 2.20095 2.05460 2.02750 2.20285 2.05340 2.02676 2.20429 2.05521 2.02368 2.20422 2.04049 2.03822 1.89881 1.91568 1.92817 1.88243 1.90228 1.93548 1.90579 1.93312 1.90726 1.91747 1.87605 1.92317 1.92529 1.89706 1.92528 1.88301 1.93013 1.90212 1.91751 1.93025 1.89737 1.92950 1.87798 1.91019 1.98893 1.50294 2.04105 1.54070 1.95399 1.95652 1.98317 2.01876 1.97043 1.92103 1.88095 1.91569 1.92511 1.94940 1.86980 1.93598 1.86386 1.91487 1.92914 1.92908 1.88925 1.94573 1.91761 1.91330 1.92195 1.90354 1.85968 1.96033 1.90768 1.90223 1.91720 1.91535 1.85818 1.92151 1.87051 1.94519 1.88294 1.95331 1.88705 1.98812 2.10274 2.11288 2.06755 2.10723 2.08319 2.09275 2.11110 2.08377 2.08831 2.09931 2.08993 2.09393 2.09597 2.09037 2.09685 2.08519 2.09887 2.09912 3.07779 3.06886 3.07212 3.06496 3.13866 3.15329 3.14243 3.13886 -3.02137 0.10407 -2.15870 -0.10226 0.96590 3.02234 -0.10010 1.90435 -2.14379 1.56503 -0.00388 -1.57741 3.14044 -0.01681 -1.58572 3.12395 1.55861 3.11309 1.54418 -0.02935 -1.59468 -1.57363 3.14064 1.56712 0.00179 0.00225 1.52617 -1.54305 0.02378 2.29960 -1.51814 0.75768 1.55985 -2.44751 0.04488 1.58788 -1.48983 -0.00247 -1.52719 1.54129 0.01612 1.54572 -1.51919 0.00706 -1.53975 1.53239 0.02456 -1.50490 1.56026 -0.00176 1.54480 -1.52739 -0.00165 3.13868 -0.00766 3.10924 0.00463 -3.11841 0.00032 -3.12042 0.00285 -3.11408 -0.01881 3.12402 -1.85901 1.28382 2.13560 -2.01790 -0.04013 3.08317 0.00186 3.12287 -2.35585 -0.22110 1.87649 0.80244 2.93719 -1.24840 1.76212 -2.46505 -0.32539 -1.36073 0.69529 2.83494 -2.06086 0.05293 2.17479 1.07961 -3.08979 -0.96793 2.46197 -1.75999 0.32451 -0.70191 1.35931 -2.83937 0.09460 -1.88238 2.08035 2.10105 0.12407 -2.19639 -3.06682 1.11624 -0.91441 -1.35462 2.82844 0.79779 0.98873 -1.11139 3.14114 3.09578 -1.08424 0.95953 1.36520 -2.81482 -0.77105 -0.96111 1.14206 -3.09736 -0.98846 -3.12411 1.12099 1.08480 -1.05085 -3.08893 -3.12103 1.02650 -1.01158 0.93439 3.06690 -1.19197 -1.12961 1.00290 3.02722 3.06236 -1.08831 0.93600 0.96838 -1.07514 -3.13655 3.10154 1.05802 -1.00340 -1.14677 3.09290 1.03148 -0.94038 1.09539 -3.11396 -3.06748 -1.03171 1.04213 1.17848 -3.06893 -0.99509 -0.78649 -2.93988 1.26933 -1.09903 2.03588 1.06131 -2.08697 3.13271 -0.01557 3.13175 -0.01709 -0.00333 3.13101 -3.13459 0.00719 0.00045 -3.14095 0.00338 -3.13524 -3.13093 0.01364 0.00241 -3.14036 -3.13938 0.00104 -0.00048 3.14106 3.13813 -0.00351 -0.00238 3.13926 3.14039 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.006964 0.000887 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.240874e-09 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 R67 1 1 1 2 3 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 7 8 9 10 17 18 15 16 18 17 49 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3659 1.1887 1.4483 1.4718 1.0212 2.416 2.088 2.0775 2.0612 2.0539 2.0656 2.0698 2.0703 2.0648 1.2682 1.2667 1.2681 1.2704 1.2793 1.2759 2.5552 1.2773 1.2752 1.5111 1.5109 1.5121 1.5127 1.0962 1.0928 1.0913 1.0951 1.0908 1.0947 1.0932 1.0958 1.0911 1.0936 1.091 1.0957 1.5012 1.5197 1.5144 1.5371 1.0971 1.0971 1.5366 1.0982 1.0915 1.5459 1.0955 1.0989 1.5445 1.0958 1.0937 1.1005 1.5174 1.4038 1.3995 1.3946 1.086 1.3974 1.088 1.3978 1.0871 1.3953 1.0869 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 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110.3104 108.6935 110.3109 107.8876 110.5879 108.9849 109.8612 110.5956 108.7148 110.5476 107.5991 109.4519 113.9573 86.112 116.9442 88.2757 111.9551 112.1014 113.6275 115.666 112.8972 110.0673 107.7706 109.7605 110.3008 111.6925 107.1315 110.9222 106.7921 109.7142 110.5319 110.5283 108.2462 111.4819 109.8709 109.6237 110.1193 109.065 106.5518 112.3185 109.3018 108.9895 109.8472 109.7425 106.4656 110.0944 107.1723 111.4516 107.8842 111.9169 108.1197 113.9135 120.4781 121.059 118.4619 120.7357 119.3578 119.9052 120.9573 119.3912 119.6515 120.2818 119.7442 119.9738 120.0901 119.7691 120.1408 119.4728 120.2563 120.2709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A125 A126 A127 A128 A129 A130 A131 11 12 7 8 11 12 7 5 5 6 6 5 5 6 14 13 9 10 14 13 9 6 6 5 5 6 6 5 -1 -1 -1 -1 -2 -2 -2 176.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8329 176.0198 175.6096 179.8308 180.6711 180.0487 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 49 49 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 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 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 17 17 49 49 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 49 17 49 17 49 15 15 15 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 7 23 42 42 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 12 12 12 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 -173.1102 5.9633 -123.6855 -5.8597 55.3398 173.1657 -5.7358 109.1107 -122.8304 89.675 -0.2174 -90.3737 179.9392 -0.9564 -90.8489 178.9948 89.3077 178.3724 88.48 -1.6763 -91.3634 -90.1558 179.9518 89.7955 0.1084 0.1209 87.4351 -88.4181 1.3496 131.7618 -86.9964 43.4159 89.3591 -140.2286 2.5631 90.9709 -85.3688 -0.1512 -87.5121 88.2989 0.9212 88.5606 -87.0465 0.4003 -88.225 87.7962 1.4039 -86.2276 89.3936 -0.1051 88.5062 -87.5178 -0.1022 179.8102 -0.4408 178.1458 0.2629 -178.6821 0.0155 -178.7982 0.1714 -178.4169 -1.062 179.0242 -106.5069 73.5793 122.361 -115.6137 -2.2906 176.6688 0.1164 178.9461 -134.8654 -12.5616 107.6315 46.0843 168.3881 -71.4187 101.1823 -141.0299 -18.4431 -77.7517 40.0361 162.6229 -117.8783 3.2158 124.8031 62.0432 -176.8627 -55.2754 141.0577 -100.8441 18.5912 -40.2184 77.8799 -162.6848 5.4209 -107.8516 119.1966 120.3823 7.1097 -125.8421 -175.7145 63.9569 -52.3907 -77.6126 162.0588 45.7112 56.6507 -63.6778 179.9746 177.3727 -62.1246 54.9753 78.2176 -161.2797 -44.1798 -55.0694 65.4333 -177.4669 -56.6331 -178.9969 64.2299 62.156 -60.2077 -176.981 -178.8206 58.8157 -57.9575 53.5385 175.7222 -68.2933 -64.7203 57.4634 173.4478 175.4616 -62.3547 53.6298 55.4831 -61.6017 -179.7118 177.7038 60.619 -57.4911 -65.7061 177.2091 59.0991 -53.8806 62.7603 -178.4183 -175.7543 -59.1135 59.708 67.5213 -175.8379 -57.0164 -45.0669 -168.4472 72.7227 -62.9697 116.6477 60.8092 -119.5733 179.4912 -0.8913 179.4365 -0.9785 -0.1908 179.3942 -179.5995 0.4118 0.0255 -179.9632 0.1936 -179.6365 -179.3891 0.7808 0.1379 -179.9292 -179.8734 0.0595 -0.0276 179.9694 179.8022 -0.2009 -0.1365 179.8666 179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 8 No pseudopotential on this center. 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 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 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 8 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 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 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 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 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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0.1552408 0.0818166 0.0701008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to nuclear coordinates. 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= 2.44D-01 1.75D-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= 2.53D-01 1.19D-01. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 3.69D-03 6.78D-03. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.57D-05 7.23D-04. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 8.72D-08 2.44D-05. 159 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.31D-10 1.03D-06. 46 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.39D-13 2.34D-08. 1 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 1.46D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1106 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 8 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 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.003600059 0.000048505 0.001285613 -0.002666576 0.001645210 -0.001342340 0.000176987 0.000349292 -0.000643887 -0.000879888 -0.000817209 0.000251417 0.000054623 -0.000145516 -0.000042566 0.000615889 0.000275913 0.000053583 0.000065644 -0.000061420 -0.000031668 0.000146768 0.000037083 -0.000033821 -0.000050119 0.000251309 0.000016794 -0.000072216 0.000164390 -0.000160966 0.000060671 -0.000244763 -0.000010992 0.000059889 0.000023138 0.000120752 0.000078051 -0.000162068 0.000033301 -0.000104500 0.000013170 0.000113415 -0.000225603 -0.000060366 0.000093017 -0.000419230 0.000091478 -0.000389585 0.000086624 0.000164317 0.000060993 0.000063017 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1.00323 1.00570 1.01761 1.02301 1.03032 1.04430 1.05239 1.05605 1.06199 1.06501 1.07296 1.08081 1.09743 1.10562 1.11067 1.11529 1.12404 1.12752 1.13402 1.15317 1.15977 1.16517 1.17110 1.17502 1.18330 1.19113 1.19651 1.20641 1.21324 1.22334 1.24274 1.24485 1.25971 1.26501 1.28240 1.28982 1.29721 1.30683 1.31243 1.31705 1.32357 1.34707 1.35165 1.36157 1.37548 1.38710 1.38856 1.39702 1.40310 1.41781 1.42363 1.42895 1.43423 1.43694 1.44204 1.45270 1.46200 1.47286 1.47671 1.48858 1.50386 1.51229 1.51365 1.51410 1.52681 1.53891 1.54702 1.56862 1.58141 1.60045 1.62022 1.64881 1.66029 1.66168 1.66691 1.67120 1.67951 1.68369 1.69323 1.70206 1.71423 1.72782 1.74370 1.74622 1.74826 1.74942 1.75565 1.76303 1.76470 1.77415 1.78143 1.78610 1.79205 1.79559 1.80187 1.80873 1.81437 1.82212 1.83153 1.84311 1.85195 1.85253 1.86922 1.87178 1.87811 1.88383 1.88604 1.89591 1.90548 1.92102 1.92847 1.93390 1.93679 1.94143 1.94592 1.94681 1.95309 1.96328 1.96575 1.96858 1.97329 1.97535 1.98573 1.99913 2.00369 2.00484 2.01625 2.02367 2.03760 2.04345 2.04566 2.06562 2.07406 2.07728 2.09722 2.10527 2.12086 2.12297 2.12878 2.13634 2.14069 2.14446 2.15636 2.15969 2.16453 2.16811 2.18069 2.18482 2.18874 2.19993 2.20384 2.21136 2.21691 2.22452 2.22697 2.23982 2.24455 2.26417 2.26670 2.27876 2.29377 2.30768 2.31004 2.31306 2.31760 2.31898 2.35149 2.36856 2.37615 2.40578 2.41941 2.42411 2.42549 2.42836 2.43542 2.44563 2.45142 2.45732 2.46416 2.46898 2.47377 2.49752 2.52261 2.54723 2.57017 2.58732 2.59819 2.64084 2.65740 2.66001 2.66400 2.66599 2.67208 2.67504 2.68310 2.71027 2.71843 2.73241 2.75477 2.76049 2.77982 2.78254 2.78410 2.78833 2.78953 2.80206 2.82394 2.86743 2.92094 2.94505 2.94630 2.95023 2.95679 2.96585 2.97074 2.97690 2.98055 3.00840 3.03142 3.07377 3.08285 3.08492 3.08884 3.09397 3.13348 3.19851 3.41174 6.57079 9.29783 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 O 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 H C H H H H H C C C C H C H C H H H 0.751287 -0.464852 0.396043 -0.371911 0.451715 0.528590 -0.496405 -0.492667 -0.495501 -0.499163 -0.510643 -0.507473 -0.505857 -0.492148 0.676586 0.673662 0.671671 0.676461 -0.535776 0.185817 0.196597 0.184980 -0.533907 0.185133 0.187863 0.183527 -0.547795 0.180415 0.192878 0.190893 -0.534132 0.180914 0.186456 0.195911 -0.695119 0.442479 -0.298093 -0.297604 -0.285742 0.164677 0.152530 -0.302618 0.150859 0.213120 -0.177551 0.154523 0.157787 0.147963 0.211534 0.121467 0.178548 -0.204525 -0.193739 -0.142990 0.163903 -0.126906 0.121802 -0.128464 0.126255 0.128445 0.128289 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 525.262 -38.649 580.700 11.234 -12.487 380.615 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6531 0.3213 0.2771 4.6724 -212.6215 -232.2422 -207.3147 1.2069 1.0205 -3.5869 4.7713 -14.8494 10.0781 1.2069 1.0205 -3.5869 188.3446 -125.8519 -6.7396 5.2337 18.1259 -16.7535 102.8493 -16.0318 5.6219 -7.0639 -11849.0818 -5379.1644 -2842.0099 34.8572 137.5021 -218.5830 -30.9765 60.9784 41.5441 -2774.7508 -2576.1714 -1348.7404 -77.2037 -92.0363 -52.0784 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1842.8384553 3.599E-9 2.38E-6 3.51932,-11.1586974,7.6393774,2.1986401,1.1542104,0.0181746 C01 [X(C21H27N1O10Rh2)] -1.8095143 -0.0047373 0.3237724 -0.000000006 0.000000110 -0.000003924 0.000000769 -0.000000632 -0.000004553 -0.000000506 0.000000894 -0.000002307 0.000000140 0.000000083 -0.000003821 -0.000000160 -0.000000390 0.000002319 0.000000676 -0.000000465 0.000003135 0.000001125 -0.000002192 0.000004626 -0.000000962 0.000000865 0.000004692 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-0.000003547 0.000000037 -0.000000463 -0.000004088 -0.000000235 0.000000698 -0.000004719 0.000000996 -0.000002261 -0.000002868 -0.000000668 0.000001376 -0.000003570 0.000000008 0.000000129 -0.000006079 -0.000000850 0.000001794 -0.000005285 -0.000000053 -0.000001618 -0.000001357 0.000001394 -0.000002550 -0.000004140 0.000001271 -0.000002741 -0.000002221 -0.000000132 0.000000025 -0.000002968 -0.000001091 0.000002321 -0.000004454 -0.000001013 0.000002192 -0.000002507 0.000001111 -0.000002311 -0.000001451 -0.000001440 -0.000000822 0.000000317 0.000000348 -0.000000656 -0.000004069 -0.000000527 0.000000710 -0.000001742 -0.000000458 0.000001425 -0.000000002 -0.000000143 0.000000409 -0.000002250 -0.000000955 0.000002229 0.000001013 -0.000001138 0.000001786 -0.000000019 -0.000000470 0.000000955 -0.000001165 0.000000178 -0.000000315 -0.000003539 -0.000000877 0.000001814 0.000000469 -0.000001265 0.000002704 0.000002230 -0.000000376 0.000000751 -0.000001641 -0.000001179 0.000002283 0.000001315 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0539,3.51,-.067;-1.0332,3.8993,-.7967;-.5507,2.0787,1.3211;1.0782,4.0665,.1659;.8146,.4005,-.1376;2.4,-1.4136,-.317;1.4286,-2.0266,-2.0338;1.0968,-2.5512,.8195;3.2797,-.6907,1.4122;3.5991,-.1579,-1.4345;-.4088,-.8593,.9919;-.0444,-.3055,-1.8925;1.7511,.9747,1.6065;2.1009,1.5392,-1.2632;2.7816,.3235,1.9877;3.1978,1.0257,-1.6622;.4358,-1.3517,-2.4426;.0034,-2.0494,1.2159;4.0809,1.9155,-2.5056;3.6775,1.95,-3.5243;4.0694,2.9327,-2.1062;5.0983,1.5222,-2.5394;-.2589,-1.8144,-3.7035;-.1749,-1.0344,-4.4676;.1832,-2.7416,-4.0705;-1.3241,-1.9593,-3.497;-.9182,-2.9528,2.0051;-1.3903,-2.3958,2.8187;-1.7109,-3.3135,1.3399;-.3661,-3.8088,2.396;3.4724,.8367,3.2298;2.7314,1.0522,4.0048;4.2032,.1111,3.59;3.9805,1.7765,2.9867;-.5098,2.231,.3122;-1.7684,2.7028,-.3561;-2.8829,3.0474,.6179;-2.2448,1.8646,-1.524;-3.551,1.7617,1.1311;-3.6129,3.6691,.0851;-2.4824,3.6525,1.4407;-2.951,.5911,-1.0334;-2.9374,2.4907,-2.1022;-1.3982,1.6103,-2.1643;-4.0874,.8987,-.0338;-4.3653,2.0143,1.8191;-2.8243,1.1735,1.7087;-3.351,.0442,-1.8946;-2.2138,-.0662,-.5639;-4.8467,1.4977,-.559;-4.7531,-.3669,.474;-4.0111,-1.3283,1.1781;-6.1163,-.6011,.2608;-4.6199,-2.4878,1.6573;-2.9501,-1.166,1.3432;-6.7289,-1.7634,.7366;-6.7056,.1338,-.2836;-5.9824,-2.7107,1.4382;-4.0312,-3.2189,2.2057;-7.7888,-1.9263,.5591;-6.4562,-3.6147,1.8114; Gaussian 16 GINC-EXP-9-13 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;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3755,3.4194,.5356;-.5747,4.0121,-.2465;-.5142,1.8724,1.611;1.4025,3.8346,.9666;.8887,.2917,.0808;2.3344,-1.625,-.189;1.5453,-1.8915,-2.0793;.8099,-2.7789,.6037;3.04,-1.243,1.7195;3.763,-.3473,-.9571;-.5658,-.9893,.8572;.2082,-.072,-1.8481;1.6367,.5196,1.9879;2.3953,1.4468,-.7031;2.5547,-.2765,2.3815;3.4898,.8901,-1.0467;.67,-1.0719,-2.4921;-.2818,-2.2337,.9434;4.5417,1.7995,-1.6378;4.2763,2.0168,-2.6789;4.5602,2.7463,-1.0923;5.5205,1.3174,-1.6138;.108,-1.2818,-3.8801;.3511,-.4137,-4.5019;.5181,-2.1866,-4.3306;-.983,-1.3496,-3.822;-1.3661,-3.1451,1.4747;-1.8926,-2.6651,2.3038;-2.0931,-3.329,.6757;-.9385,-4.0975,1.7918;3.1193,-.0138,3.7583;2.3047,.1614,4.4666;3.7378,-.8509,4.0856;3.7276,.8967,3.721;-.3323,2.1609,.6484;-1.4533,2.8431,-.0806;-2.6523,3.1538,.7999;-1.8413,2.2288,-1.4093;-3.481,1.8801,1.0313;-3.2562,3.913,.2874;-2.3137,3.5947,1.7457;-2.7038,.974,-1.2027;-2.402,2.9949,-1.9613;-.9426,1.986,-1.9792;-3.9308,1.2468,-.3052;-4.354,2.1114,1.6514;-2.8836,1.148,1.5923;-3.0324,.5959,-2.1772;-2.0876,.188,-.757;-4.5664,1.9853,-.8171;-4.7547,-.0066,-.0759;-4.1881,-1.1256,.5544;-6.0937,-.0741,-.4775;-4.9437,-2.2761,.7784;-3.1475,-1.0927,.8631;-6.8528,-1.2264,-.2578;-6.548,.7844,-.9679;-6.2803,-2.3317,.3727;-4.4903,-3.1314,1.2732;-7.8908,-1.2582,-.5787;-6.8685,-3.2286,.547; 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 R67 1 1 1 2 3 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 7 8 9 10 17 18 15 16 18 17 49 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3659 1.1887 1.4483 1.4718 1.0212 2.416 2.088 2.0775 2.0612 2.0539 2.0656 2.0698 2.0703 2.0648 1.2682 1.2667 1.2681 1.2704 1.2793 1.2759 2.5552 1.2773 1.2752 1.5111 1.5109 1.5121 1.5127 1.0962 1.0928 1.0913 1.0951 1.0908 1.0947 1.0932 1.0958 1.0911 1.0936 1.091 1.0957 1.5012 1.5197 1.5144 1.5371 1.0971 1.0971 1.5366 1.0982 1.0915 1.5459 1.0955 1.0989 1.5445 1.0958 1.0937 1.1005 1.5174 1.4038 1.3995 1.3946 1.086 1.3974 1.088 1.3978 1.0871 1.3953 1.0869 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A124 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 9 10 17 18 15 16 18 17 49 49 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 42 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 131.0772 94.6901 134.2248 90.3462 88.3737 87.3311 88.5018 87.9703 90.5548 88.6559 89.1062 91.4173 88.6197 87.6362 87.4001 87.9734 89.8356 90.2151 90.0488 89.5957 118.5685 119.8405 119.4356 118.6985 117.8553 119.1647 83.1075 128.3516 118.4929 119.1433 126.1051 117.7209 116.1663 126.2142 117.6554 116.1206 126.2969 117.753 115.95 126.2928 116.9121 116.7811 108.7968 109.7527 110.4803 107.8467 109.0048 110.8915 109.1875 110.7584 109.2851 109.8529 107.4921 110.1973 110.3104 108.6935 110.3109 107.8876 110.5879 108.9849 109.8612 110.5956 108.7148 110.5476 107.5991 109.4519 113.9573 86.112 116.9442 88.2757 111.9551 112.1014 113.6275 115.666 112.8972 110.0673 107.7706 109.7605 110.3008 111.6925 107.1315 110.9222 106.7921 109.7142 110.5319 110.5283 108.2462 111.4819 109.8709 109.6237 110.1193 109.065 106.5518 112.3185 109.3018 108.9895 109.8472 109.7425 106.4656 110.0944 107.1723 111.4516 107.8842 111.9169 108.1197 113.9135 120.4781 121.059 118.4619 120.7357 119.3578 119.9052 120.9573 119.3912 119.6515 120.2818 119.7442 119.9738 120.0901 119.7691 120.1408 119.4728 120.2563 120.2709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A125 A126 A127 A128 A129 A130 A131 A132 11 12 7 8 11 12 7 8 5 5 6 6 5 5 6 6 14 13 9 10 14 13 9 10 6 6 5 5 6 6 5 5 -1 -1 -1 -1 -2 -2 -2 -2 176.344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8329 176.0198 175.6096 179.8308 180.6711 180.0487 179.8434 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 49 49 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 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 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 17 17 49 49 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 49 17 49 17 49 15 15 15 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 7 23 42 42 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 12 12 12 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -173.1102 5.9633 -123.6855 -5.8597 55.3398 173.1657 -5.7358 109.1107 -122.8304 89.675 -0.2174 -90.3737 179.9392 -0.9564 -90.8489 178.9948 89.3077 178.3724 88.48 -1.6763 -91.3634 -90.1558 179.9518 89.7955 0.1084 0.1209 87.4351 -88.4181 1.3496 131.7618 -86.9964 43.4159 89.3591 -140.2286 2.5631 90.9709 -85.3688 -0.1512 -87.5121 88.2989 0.9212 88.5606 -87.0465 0.4003 -88.225 87.7962 1.4039 -86.2276 89.3936 -0.1051 88.5062 -87.5178 -0.1022 179.8102 -0.4408 178.1458 0.2629 -178.6821 0.0155 -178.7982 0.1714 -178.4169 -1.062 179.0242 -106.5069 73.5793 122.361 -115.6137 -2.2906 176.6688 0.1164 178.9461 -134.8654 -12.5616 107.6315 46.0843 168.3881 -71.4187 101.1823 -141.0299 -18.4431 -77.7517 40.0361 162.6229 -117.8783 3.2158 124.8031 62.0432 -176.8627 -55.2754 141.0577 -100.8441 18.5912 -40.2184 77.8799 -162.6848 5.4209 -107.8516 119.1966 120.3823 7.1097 -125.8421 -175.7145 63.9569 -52.3907 -77.6126 162.0588 45.7112 56.6507 -63.6778 179.9746 177.3727 -62.1246 54.9753 78.2176 -161.2797 -44.1798 -55.0694 65.4333 -177.4669 -56.6331 -178.9969 64.2299 62.156 -60.2077 -176.981 -178.8206 58.8157 -57.9575 53.5385 175.7222 -68.2933 -64.7203 57.4634 173.4478 175.4616 -62.3547 53.6298 55.4831 -61.6017 -179.7118 177.7038 60.619 -57.4911 -65.7061 177.2091 59.0991 -53.8806 62.7603 -178.4183 -175.7543 -59.1135 59.708 67.5213 -175.8379 -57.0164 -45.0669 -168.4472 72.7227 -62.9697 116.6477 60.8092 -119.5733 179.4912 -0.8913 179.4365 -0.9785 -0.1908 179.3942 -179.5995 0.4118 0.0255 -179.9632 0.1936 -179.6365 -179.3891 0.7808 0.1379 -179.9292 -179.8734 0.0595 -0.0276 179.9694 179.8022 -0.2009 -0.1365 179.8666 179.9309 -0.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00006 0.00008 0.00008 0.00060 0.00124 0.00295 0.00387 0.00414 0.00558 0.00636 0.00703 0.00785 0.00850 0.00932 0.01199 0.01297 0.01383 0.01477 0.01537 0.01687 0.01751 0.01791 0.01886 0.02185 0.02321 0.02447 0.02472 0.02530 0.02647 0.02709 0.02802 0.02851 0.03139 0.03357 0.03406 0.03482 0.03606 0.03705 0.03774 0.03971 0.04096 0.04295 0.04365 0.04703 0.04771 0.04810 0.05020 0.05083 0.05266 0.05430 0.05623 0.05686 0.05695 0.05709 0.05778 0.05817 0.05899 0.05906 0.05913 0.05992 0.06072 0.06156 0.06532 0.06650 0.07075 0.07148 0.07316 0.07524 0.07655 0.07743 0.08324 0.08971 0.09555 0.09738 0.09818 0.10400 0.10641 0.11243 0.11457 0.11703 0.11919 0.12102 0.12394 0.12589 0.12647 0.12783 0.12818 0.12835 0.12845 0.12936 0.13280 0.13435 0.13789 0.13869 0.13890 0.14048 0.14306 0.14364 0.14390 0.14487 0.15256 0.16650 0.17961 0.18386 0.18404 0.19237 0.19464 0.19487 0.20242 0.20992 0.21092 0.21137 0.21200 0.21462 0.21816 0.22467 0.23427 0.23730 0.23869 0.24328 0.25033 0.26276 0.26936 0.28029 0.28635 0.29579 0.29991 0.30214 0.30388 0.30965 0.31599 0.31834 0.32412 0.33015 0.33186 0.33273 0.33623 0.33784 0.33891 0.34046 0.34113 0.34137 0.34148 0.34295 0.34659 0.34796 0.34823 0.34961 0.35191 0.35406 0.35437 0.35460 0.35504 0.35536 0.35752 0.35954 0.36014 0.36182 0.36513 0.42036 0.42831 0.43412 0.43709 0.47331 0.47554 0.50599 0.50717 0.51181 0.52168 0.54574 0.57195 0.60724 0.61302 0.62185 0.81968 0.97000 1.42812 Angle between quadratic step and forces= 81.71 degrees. 1 2 0.00010463 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 R67 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 2.58116 2.24628 2.73685 2.78129 1.92974 4.56551 3.94567 3.92584 3.89514 3.88126 3.90349 3.91136 3.91235 3.90189 2.39653 2.39374 2.39629 2.40065 2.41746 2.41104 4.82854 2.41371 2.40969 2.85549 2.85524 2.85746 2.85867 2.07143 2.06515 2.06229 2.06942 2.06129 2.06861 2.06578 2.07085 2.06184 2.06660 2.06171 2.07062 2.83677 2.87180 2.86178 2.90461 2.07314 2.07314 2.90378 2.07521 2.06273 2.92124 2.07023 2.07665 2.91863 2.07067 2.06675 2.07970 2.86748 2.65273 2.64472 2.63533 2.05223 2.64062 2.05609 2.64148 2.05441 2.63678 2.05402 2.05353 2.28773 1.65265 2.34266 1.57684 1.54241 1.52422 1.54465 1.53537 1.58048 1.54734 1.55520 1.59553 1.54671 1.52954 1.52542 1.53543 1.56793 1.57455 1.57165 1.56374 2.06941 2.09161 2.08455 2.07168 2.05696 2.07982 1.45050 2.24016 2.06809 2.07944 2.20095 2.05462 2.02748 2.20285 2.05347 2.02669 2.20430 2.05518 2.02371 2.20422 2.04050 2.03821 1.89886 1.91555 1.92824 1.88228 1.90249 1.93542 1.90568 1.93310 1.90738 1.91729 1.87609 1.92331 1.92528 1.89706 1.92529 1.88299 1.93012 1.90215 1.91744 1.93026 1.89743 1.92942 1.87796 1.91030 1.98893 1.50294 2.04106 1.54070 1.95399 1.95654 1.98317 2.01875 1.97043 1.92104 1.88095 1.91568 1.92511 1.94940 1.86980 1.93596 1.86387 1.91487 1.92915 1.92908 1.88925 1.94573 1.91761 1.91329 1.92194 1.90354 1.85968 1.96033 1.90768 1.90222 1.91720 1.91537 1.85818 1.92151 1.87051 1.94520 1.88293 1.95332 1.88704 1.98817 2.10274 2.11288 2.06755 2.10723 2.08319 2.09274 2.11110 2.08377 2.08831 2.09931 2.08993 2.09394 2.09597 2.09036 2.09685 2.08519 2.09887 2.09912 3.07778 3.06886 3.07213 3.06497 3.13864 3.15331 3.14244 3.13886 -3.02134 0.10408 -2.15872 -0.10227 0.96586 3.02231 -0.10011 1.90434 -2.14380 1.56512 -0.00379 -1.57732 3.14053 -0.01669 -1.58561 3.12405 1.55871 3.11319 1.54427 -0.02926 -1.59459 -1.57352 3.14075 1.56723 0.00189 0.00211 1.52603 -1.54319 0.02355 2.29968 -1.51837 0.75775 1.55961 -2.44745 0.04473 1.58774 -1.48997 -0.00264 -1.52737 1.54111 0.01608 1.54567 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3.11312 1.54422 -0.02931 -1.59464 -1.57358 3.14070 1.56718 0.00184 0.00217 1.52609 -1.54313 0.02368 2.29961 -1.51824 0.75769 1.55974 -2.44752 0.04480 1.58780 -1.48990 -0.00257 -1.52731 1.54118 0.01614 1.54575 -1.51918 0.00705 -1.53975 1.53239 0.02456 -1.50491 1.56027 -0.00178 1.54477 -1.52742 -0.00177 3.13832 -0.00772 3.10920 0.00456 -3.11861 0.00025 -3.12063 0.00296 -3.11399 -0.01866 3.12442 -1.85885 1.28422 2.13562 -2.01789 -0.04002 3.08341 0.00199 3.12315 -2.35383 -0.21923 1.87854 0.80434 2.93894 -1.24647 1.76597 -2.46144 -0.32189 -1.35701 0.69877 2.83832 -2.05777 0.05576 2.17783 1.08248 -3.08718 -0.96511 2.46180 -1.76019 0.32436 -0.70207 1.35912 -2.83951 0.09462 -1.88235 2.08038 2.10108 0.12411 -2.19635 -3.06682 1.11624 -0.91441 -1.35462 2.82843 0.79779 0.98873 -1.11140 3.14114 3.09577 -1.08425 0.95953 1.36519 -2.81483 -0.77106 -0.96112 1.14204 -3.09737 -0.98844 -3.12409 1.12102 1.08482 -1.05083 -3.08891 -3.12102 1.02652 -1.01156 0.93441 3.06692 -1.19195 -1.12959 1.00292 3.02724 3.06238 -1.08830 0.93602 0.96837 -1.07515 -3.13656 3.10152 1.05801 -1.00341 -1.14678 3.09289 1.03148 -0.94039 1.09537 -3.11398 -3.06749 -1.03172 1.04211 1.17847 -3.06895 -0.99512 -0.78647 -2.93986 1.26935 -1.09906 2.03585 1.06128 -2.08699 3.13267 -0.01559 3.13176 -0.01708 -0.00333 3.13102 -3.13461 0.00719 0.00044 -3.14095 0.00338 -3.13525 -3.13093 0.01362 0.00241 -3.14036 -3.13939 0.00104 -0.00048 3.14106 3.13814 -0.00350 -0.00238 3.13927 3.14039 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000505 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050835e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 2 3 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 2 4 35 36 35 6 11 12 13 14 7 8 9 10 17 18 15 16 18 17 49 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.3659 1.1887 1.4483 1.4718 1.0212 2.416 2.088 2.0775 2.0612 2.0539 2.0656 2.0698 2.0703 2.0648 1.2682 1.2667 1.2681 1.2704 1.2793 1.2759 2.5552 1.2773 1.2752 1.5111 1.5109 1.5121 1.5127 1.0962 1.0928 1.0913 1.0951 1.0908 1.0947 1.0932 1.0958 1.0911 1.0936 1.091 1.0957 1.5012 1.5197 1.5144 1.5371 1.0971 1.0971 1.5366 1.0982 1.0915 1.5459 1.0955 1.0989 1.5445 1.0958 1.0937 1.1005 1.5174 1.4038 1.3995 1.3946 1.086 1.3974 1.088 1.3978 1.0871 1.3953 1.0869 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 17 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 12 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 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110.3104 108.6935 110.3109 107.8876 110.5879 108.9849 109.8612 110.5956 108.7148 110.5476 107.5991 109.4519 113.9573 86.112 116.9442 88.2757 111.9551 112.1014 113.6275 115.666 112.8972 110.0673 107.7706 109.7605 110.3008 111.6925 107.1315 110.9222 106.7921 109.7142 110.5319 110.5283 108.2462 111.4819 109.8709 109.6237 110.1193 109.065 106.5518 112.3185 109.3018 108.9895 109.8472 109.7425 106.4656 110.0944 107.1723 111.4516 107.8842 111.9169 108.1197 113.9135 120.4781 121.059 118.4619 120.7357 119.3578 119.9052 120.9573 119.3912 119.6515 120.2818 119.7442 119.9738 120.0901 119.7691 120.1408 119.4728 120.2563 120.2709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A125 A126 A127 A128 A129 A130 A131 11 12 7 8 11 12 7 5 5 6 6 5 5 6 14 13 9 10 14 13 9 6 6 5 5 6 6 5 -1 -1 -1 -1 -2 -2 -2 176.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8329 176.0198 175.6096 179.8308 180.6711 180.0487 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 6 11 11 14 14 6 11 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 49 49 5 17 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 38 45 48 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 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 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 17 17 49 49 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 49 17 49 17 49 15 15 15 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 7 23 42 42 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 12 12 12 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 -173.1102 5.9633 -123.6855 -5.8597 55.3398 173.1657 -5.7358 109.1107 -122.8304 89.675 -0.2174 -90.3737 179.9392 -0.9564 -90.8489 178.9948 89.3077 178.3724 88.48 -1.6763 -91.3634 -90.1558 179.9518 89.7955 0.1084 0.1209 87.4351 -88.4181 1.3496 131.7618 -86.9964 43.4159 89.3591 -140.2286 2.5631 90.9709 -85.3688 -0.1512 -87.5121 88.2989 0.9212 88.5606 -87.0465 0.4003 -88.225 87.7962 1.4039 -86.2276 89.3936 -0.1051 88.5062 -87.5178 -0.1022 179.8102 -0.4408 178.1458 0.2629 -178.6821 0.0155 -178.7982 0.1714 -178.4169 -1.062 179.0242 -106.5069 73.5793 122.361 -115.6137 -2.2906 176.6688 0.1164 178.9461 -134.8654 -12.5616 107.6315 46.0843 168.3881 -71.4187 101.1823 -141.0299 -18.4431 -77.7517 40.0361 162.6229 -117.8783 3.2158 124.8031 62.0432 -176.8627 -55.2754 141.0577 -100.8441 18.5912 -40.2184 77.8799 -162.6848 5.4209 -107.8516 119.1966 120.3823 7.1097 -125.8421 -175.7145 63.9569 -52.3907 -77.6126 162.0588 45.7112 56.6507 -63.6778 179.9746 177.3727 -62.1246 54.9753 78.2176 -161.2797 -44.1798 -55.0694 65.4333 -177.4669 -56.6331 -178.9969 64.2299 62.156 -60.2077 -176.981 -178.8206 58.8157 -57.9575 53.5385 175.7222 -68.2933 -64.7203 57.4634 173.4478 175.4616 -62.3547 53.6298 55.4831 -61.6017 -179.7118 177.7038 60.619 -57.4911 -65.7061 177.2091 59.0991 -53.8806 62.7603 -178.4183 -175.7543 -59.1135 59.708 67.5213 -175.8379 -57.0164 -45.0669 -168.4472 72.7227 -62.9697 116.6477 60.8092 -119.5733 179.4912 -0.8913 179.4365 -0.9785 -0.1908 179.3942 -179.5995 0.4118 0.0255 -179.9632 0.1936 -179.6365 -179.3891 0.7808 0.1379 -179.9292 -179.8734 0.0595 -0.0276 179.9694 179.8022 -0.2009 -0.1365 179.8666 179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1552408 0.0818166 0.0701008 1 -1842.83845527 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 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. 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= 3.93D+02 8.66D+00. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.40D+02 3.26D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.80D+00 2.67D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.34D-02 2.31D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 4.96D-05 1.11D-03. 155 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 6.25D-08 2.17D-05. 46 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 7.25D-11 1.03D-06. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 7.79D-14 2.85D-08. 1 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 8.14D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1120 with 186 vectors. Isotropic polarizability for W= 0.000000 312.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 O 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 H C H H H H H C C C C H C H C H H H 0.751287 -0.464852 0.396043 -0.371911 0.451714 0.528590 -0.496406 -0.492666 -0.495501 -0.499163 -0.510644 -0.507473 -0.505856 -0.492147 0.676586 0.673661 0.671672 0.676462 -0.535775 0.185817 0.196597 0.184980 -0.533907 0.185133 0.187863 0.183527 -0.547795 0.180415 0.192878 0.190893 -0.534132 0.180914 0.186456 0.195911 -0.695119 0.442479 -0.298093 -0.297604 -0.285742 0.164677 0.152530 -0.302619 0.150859 0.213120 -0.177551 0.154523 0.157787 0.147963 0.211534 0.121467 0.178549 -0.204525 -0.193738 -0.142990 0.163903 -0.126906 0.121802 -0.128464 0.126255 0.128445 0.128289 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 C O 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 0.751287 -0.464852 -0.371911 0.451714 0.528590 -0.496406 -0.492666 -0.495501 -0.499163 -0.510644 -0.507473 -0.505856 -0.492147 0.676586 0.673661 0.671672 0.676462 0.031618 0.022616 0.016391 0.029149 -0.299076 0.442479 0.019113 0.066375 0.026569 0.056879 -0.056084 0.178549 -0.040622 -0.071937 -0.016735 0.001539 -0.000175 -0.00000 364.558 21.042 310.783 14.716 -11.067 263.152 531.078 -38.141 549.629 23.379 -15.694 400.881 -3.4792 -0.0005 0.0005 0.0006 1.5643 6.4507 13.8320 29.1513 30.6568 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 13.7877 29.1478 30.6539 32.1151 35.9301 41.8793 48.1590 55.4267 60.5734 64.3838 68.3602 69.0360 76.0432 97.9897 108.6588 113.8362 121.6421 135.7156 138.5277 155.8944 164.1867 171.0020 180.2184 192.2083 208.5549 215.8027 227.7219 234.7328 239.4141 241.9773 245.8270 260.5324 282.6831 285.7838 288.8315 294.2743 300.2956 314.7836 316.5919 328.2347 344.5829 350.2682 372.5359 373.2930 417.0412 420.7844 441.6411 466.5169 495.4958 510.3766 549.3595 572.9912 574.1574 577.7209 589.2599 596.7142 607.7251 621.3434 623.8919 624.3430 634.7899 642.4793 698.6237 699.0583 700.9525 719.1308 720.2217 724.6422 726.9679 777.3390 811.8405 813.6270 846.3339 868.5257 871.9917 896.9746 925.3921 944.0438 951.9090 953.4042 963.5805 965.4625 968.5222 978.2939 990.3353 992.3929 1003.4331 1017.8176 1035.3465 1053.9690 1055.0700 1055.5980 1056.6212 1061.1514 1061.6895 1068.9368 1076.1254 1077.6378 1078.9481 1081.1329 1088.6576 1112.1681 1151.7748 1168.3572 1198.3623 1202.1397 1211.0413 1230.9436 1237.6730 1258.7773 1303.2909 1315.1610 1333.2362 1343.7632 1347.7641 1376.4358 1385.5867 1391.8245 1403.1216 1403.7446 1403.8993 1404.6452 1407.0840 1408.7619 1432.5560 1456.0659 1460.6402 1461.2492 1468.4324 1487.8267 1488.6667 1492.7327 1495.7363 1504.5076 1506.1150 1506.3867 1507.9630 1511.4669 1514.0133 1521.1628 1529.8489 1536.7397 1551.7415 1571.4413 1575.2191 1604.3967 1643.7816 1666.2500 1668.0120 1970.0876 3010.2933 3042.2513 3049.1962 3054.7139 3067.7026 3068.4480 3068.7336 3069.1425 3073.8654 3091.9524 3099.4665 3133.0118 3133.5198 3136.5949 3138.5592 3138.9041 3150.8068 3172.1484 3175.8232 3176.6661 3176.9691 3177.5232 3181.8386 3192.9188 3206.3946 3212.7130 3499.9134 5.0771 1.0799 1.1498 1.1009 3.7399 5.3261 4.7076 5.5913 2.9620 3.6729 3.7063 6.7824 6.2256 5.0190 9.4334 5.6096 3.9927 4.4754 3.8137 12.4677 7.3190 1.2058 4.0497 4.8732 13.4897 6.9361 6.3387 6.6937 6.8870 6.0662 6.3059 2.8543 5.6340 7.4573 5.6329 4.0304 3.1168 6.7131 8.4431 5.4863 7.1214 5.7880 9.3481 9.4891 2.4580 3.0427 5.6511 3.4242 2.1254 3.7792 3.2675 4.7317 4.7704 4.5187 5.2105 5.3620 2.9134 3.0006 3.0598 3.0398 6.1972 5.4308 5.6832 7.6429 3.9790 7.1305 1.9199 3.6777 7.4213 1.8672 1.5421 2.5035 7.3322 1.2457 3.1129 3.6661 1.4912 1.9612 6.8596 6.5015 5.2625 2.1562 5.3707 1.3435 2.3225 1.8459 1.3090 6.1914 2.2739 1.4950 1.4922 1.4860 1.4905 2.2598 2.7116 2.1755 1.7276 1.7321 1.7347 1.7325 2.1334 1.6967 2.0469 1.4651 2.1626 1.1114 2.0946 1.3921 1.9161 1.3202 2.0209 1.4643 1.6539 1.7221 1.3259 2.1095 1.3391 1.9574 1.4368 1.4512 1.4048 1.3134 1.5327 1.3620 1.4378 3.8629 3.9653 4.0118 3.9459 1.1948 1.2253 1.1992 1.1566 1.0543 1.1327 1.7243 1.1222 1.1448 1.0925 1.0884 1.0982 1.1154 2.0820 4.4344 4.5778 5.9325 5.2530 6.2935 6.2421 12.8097 1.0832 1.0663 1.0638 1.0674 1.0386 1.0363 1.0374 1.0370 1.0669 1.1000 1.1025 1.1008 1.0962 1.0993 1.0985 1.0963 1.0945 1.0867 1.1048 1.1049 1.1060 1.1041 1.0870 1.0917 1.0947 1.0944 1.0767 0.0006 0.0005 0.0006 0.0007 0.0028 0.0055 0.0064 0.0101 0.0064 0.0090 0.0102 0.0190 0.0212 0.0284 0.0656 0.0428 0.0348 0.0486 0.0431 0.1785 0.1162 0.0208 0.0775 0.1061 0.3457 0.1903 0.1937 0.2173 0.2326 0.2093 0.2245 0.1141 0.2653 0.3588 0.2769 0.2056 0.1656 0.3919 0.4986 0.3483 0.4982 0.4184 0.7644 0.7791 0.2519 0.3174 0.6494 0.4391 0.3074 0.5800 0.5810 0.9153 0.9266 0.8886 1.0660 1.1249 0.6340 0.6825 0.7017 0.6981 1.4713 1.3208 1.6343 2.2006 1.1519 2.1726 0.5868 1.1378 2.3108 0.6648 0.5988 0.9765 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