1-Aug-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 174 174 C1[X(C30H20CrN6O3)] C1[X(C30H20CrN6O3)] 544.3554999999998 0 5 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,32,37,29,38;50,51,49,52,47,46,48,53,45,54;1/E:(18,19);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:60CrO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s49;s50;s51;s48s52;s45s53;s46;s47;s49;s50;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/388133/Gau-10912.inp" -scrdir="/localscratch/388133/" chk=Cr_31a_13_VAC_HS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 1/14=-1,18=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=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=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=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Cr_31a_13_VAC/Cr_31a_13_VAC.com auto ge 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 52 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 51.9405097 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 4 18 19 29 45 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 38 31 39 32 40 33 37 34 41 35 42 36 43 37 44 38 46 54 47 55 48 56 49 53 50 57 51 58 52 59 53 60 54 1.8255 1.8116 2.1 2.1 2.1 1.221 1.2798 1.5143 1.4163 1.4185 1.4118 1.0827 1.4043 1.0822 1.3902 1.0821 1.3924 1.3569 1.4515 1.0299 1.5452 1.4533 1.4125 1.445 1.3947 1.0816 1.3892 1.0825 1.3908 1.0825 1.4026 1.0833 1.3664 1.3314 1.3725 1.3423 1.3857 1.0604 1.3824 1.0832 1.4014 1.409 1.3929 1.0858 1.4 1.0827 1.4027 1.0817 1.4007 1.0814 1.3681 1.376 1.341 1.3869 1.0699 1.3849 1.084 1.4015 1.4057 1.3961 1.0842 1.3989 1.0833 1.4015 1.0816 1.4006 1.0823 1.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 4 4 4 18 18 18 19 29 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 1 1 30 29 29 31 30 30 32 31 31 33 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 29 1 1 46 45 45 47 46 46 48 47 47 49 48 48 50 49 49 51 50 50 52 51 51 53 48 48 52 45 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 19 29 45 19 29 45 45 45 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 30 38 38 31 39 39 32 40 40 33 37 37 34 41 41 35 42 42 36 43 43 37 44 44 36 38 38 37 46 54 54 47 55 55 48 56 56 49 53 53 50 57 57 51 58 58 52 59 59 53 60 60 52 54 54 53 98.4667 81.5333 89.2767 94.667 85.333 90.7289 90.0 90.0 118.0041 119.301 121.4807 125.2331 119.4245 123.8652 116.4282 120.8791 120.5704 118.4596 120.4842 119.7514 119.6988 117.6771 121.1382 121.1829 128.5386 122.5274 108.9048 106.3013 125.6955 127.5869 116.1405 105.3279 115.9896 115.4776 127.148 117.2356 121.7293 120.7606 117.5095 120.2585 119.9502 119.7909 119.9352 120.0528 120.0108 121.1385 119.095 119.7642 119.6636 124.2383 116.09 127.0228 124.0195 110.5474 107.3106 121.6275 126.2251 111.9979 123.7095 117.3043 118.9845 121.5855 123.0338 115.3782 119.1019 119.5648 121.3328 120.6743 118.7046 120.6205 119.8092 120.6203 119.5705 119.9714 119.6617 120.3667 120.4226 119.4241 120.1533 119.9794 119.6893 120.3312 119.196 119.5925 121.2113 122.0284 123.198 118.4004 118.3827 121.5969 121.9253 116.3455 119.2001 119.6088 121.1882 121.0509 118.5335 120.4128 119.7283 120.716 119.5558 120.1144 119.672 120.2136 120.2689 119.677 120.0541 119.9286 119.7454 120.326 119.5427 119.5573 120.8993 122.7204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A115 A116 A117 A118 4 19 4 19 1 1 1 1 18 29 18 29 19 4 19 4 -1 -1 -2 -2 193.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 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 19 29 45 3 19 29 45 4 4 18 18 45 45 11 11 20 20 4 4 18 18 45 45 4 4 18 18 19 19 29 29 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 1 1 38 38 1 30 29 29 39 39 30 30 40 40 31 31 37 37 31 31 33 33 32 32 41 41 33 33 42 42 34 34 43 43 35 35 44 44 32 36 1 1 54 54 1 46 45 45 55 55 46 46 56 56 47 47 53 53 47 47 49 49 48 48 57 57 49 49 58 58 50 50 59 59 51 51 60 60 48 52 1 1 1 4 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 4 4 4 18 18 18 18 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 45 45 45 45 45 45 45 45 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 38 38 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 46 46 46 46 54 54 47 47 47 47 48 48 48 48 49 49 49 49 53 53 53 53 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 3 3 3 17 17 17 17 11 20 11 20 11 20 30 38 30 38 30 38 30 38 30 38 46 54 46 54 46 54 46 54 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 39 31 39 37 37 32 40 32 40 33 37 33 37 34 41 34 41 36 38 36 38 35 42 35 42 36 43 36 43 37 44 37 44 32 38 32 38 29 29 47 55 47 55 53 53 48 56 48 56 49 53 49 53 50 57 50 57 52 54 52 54 51 58 51 58 52 59 52 59 53 60 53 60 48 54 48 54 45 45 -7.9643 172.0357 81.928 22.991 28.9275 -151.0725 -61.132 162.9629 33.4394 -17.0371 -146.5606 73.6942 -55.8293 58.4641 -122.006 -71.0594 108.4705 -104.4988 75.0311 75.5012 -104.9689 -15.2301 164.2998 156.7352 -24.8745 -10.13 168.2603 -104.7974 73.5929 75.2026 -106.4071 174.366 -18.3162 19.1669 -167.1596 -147.9904 25.6831 170.4246 -6.0567 -3.7107 179.8079 -166.6338 8.5581 7.2133 -177.5948 -1.111 -178.1546 175.4431 -1.6005 2.703 -176.8144 179.7481 0.2307 -177.0422 0.7669 2.4749 -179.7159 -177.8716 -4.8303 4.0809 177.1221 -5.9313 178.2507 172.2574 -3.5605 -132.9846 -3.1438 54.148 -176.0112 -45.9586 138.4751 -170.489 13.9447 -129.7144 1.1237 0.2147 131.0529 -178.3325 1.9574 -2.3064 177.9835 177.3683 -3.7046 1.8701 -179.2028 1.1688 -179.0655 -179.1121 0.6536 0.4822 -179.9104 -179.2838 0.3236 -0.8846 179.6684 179.5079 0.0609 -0.3255 -179.3379 179.1179 0.1055 -23.6951 155.2668 -36.1921 139.3933 -174.15 1.4354 179.987 0.5818 0.4645 -178.9407 -179.6145 -0.0615 -0.4163 179.8575 179.0318 -0.6944 -179.7589 -0.0248 -0.0378 179.6963 179.4863 -0.4196 -0.2426 179.8515 -179.4213 0.4099 0.3129 -179.8559 -0.01 -179.8997 179.8969 0.0072 0.1899 -179.8022 -179.9212 0.0867 -0.1173 179.9776 179.8747 -0.0304 -0.1323 -179.9606 179.7722 -0.0562 -0.3737 179.454 179.3011 -5.0341 0.9105 176.5754 -178.5626 -0.0936 -1.0248 178.3702 -176.9193 2.4757 179.719 0.3262 0.3339 -179.0589 -179.9975 0.0061 -0.6161 179.3875 -179.8419 0.452 0.7613 -178.9448 0.0796 -179.9701 -179.9239 0.0264 0.308 -179.7803 -179.6421 0.2696 -0.16 179.8785 179.9287 -0.0328 -0.3713 179.3308 179.5899 -0.708 -0.5837 179.7143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 155623 LenC2= 20740 LenP2D= 64098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 711 RedAO= T EigKep= 3.30D-05 NBF= 711 NBsUse= 711 1.00D-06 EigRej= -1.00D+00 NBFU= 711 Using GEDIIS/GDIIS optimizer. local minimum Step number 216 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00003 0.00049 0.00084 0.00185 0.00293 0.00390 0.00472 0.00821 0.00921 0.00959 0.01142 0.01181 0.01221 0.01260 0.01400 0.01544 0.01642 0.01757 0.01788 0.01844 0.01909 0.01922 0.01953 0.01979 0.01991 0.02027 0.02044 0.02059 0.02065 0.02074 0.02084 0.02094 0.02105 0.02110 0.02119 0.02122 0.02128 0.02143 0.02149 0.02161 0.02167 0.02174 0.02198 0.02199 0.02209 0.02228 0.02266 0.02285 0.02370 0.02409 0.02490 0.02583 0.02725 0.02886 0.03984 0.04135 0.04583 0.04759 0.05247 0.05911 0.07239 0.08309 0.08903 0.09535 0.11421 0.12104 0.12511 0.13840 0.15318 0.15666 0.15721 0.15892 0.15915 0.15952 0.15973 0.15988 0.16002 0.16006 0.16021 0.16028 0.16036 0.16065 0.16078 0.16121 0.16225 0.16482 0.17033 0.20017 0.20983 0.21539 0.21987 0.22053 0.22215 0.22288 0.22333 0.22537 0.22920 0.22992 0.23195 0.23923 0.24034 0.24509 0.24814 0.24945 0.25252 0.25329 0.26023 0.26692 0.27425 0.28811 0.30708 0.32712 0.34185 0.34976 0.35284 0.35379 0.35497 0.35579 0.35605 0.35630 0.35674 0.35691 0.35694 0.35712 0.35733 0.35762 0.35788 0.35816 0.35843 0.35956 0.36223 0.36771 0.37220 0.38303 0.38594 0.39609 0.39670 0.40829 0.41430 0.41667 0.41819 0.42498 0.42989 0.43630 0.43689 0.44075 0.44358 0.44558 0.45170 0.45281 0.45436 0.45590 0.45708 0.46186 0.46247 0.46358 0.46810 0.46857 0.46963 0.47270 0.47823 0.48655 0.49124 0.49363 0.50535 0.51018 0.52799 0.55580 0.56999 0.57986 0.62447 0.65666 0.71359 RFO step: Lambda=-3.96318433D-05. 1 2 3 4 5 6 7 8 9 0.38236787 0.26614935 0.08619834 0.03370546 0.03395328 0.03395741 0.02525971 0.00005355 0.00000097 0.09816129 0.05393403 0.03958830 0.02949028 0.01971100 0.01103849 0.00791123 0.00791123 0.00791123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 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 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 3.82902 3.72892 3.82168 4.06064 7.30327 2.38069 2.45068 2.82757 2.65178 2.65989 2.65406 2.04997 2.64224 2.05059 2.63365 2.04956 2.61775 2.66578 2.58693 1.91311 2.73541 2.54115 2.67821 2.71483 2.61834 2.05254 2.65845 2.04995 2.61916 2.05317 2.68292 2.05300 2.50414 2.61384 2.57400 2.48498 2.60485 2.04644 2.66143 2.04972 2.68370 2.70970 2.60396 2.05102 2.68952 2.05092 2.60051 2.05058 2.68754 2.05040 2.57470 2.57710 2.48513 2.60723 2.04816 2.66307 2.05072 2.68692 2.70449 2.60507 2.05155 2.68919 2.05125 2.60251 2.05096 2.68652 2.05111 2.58759 1.54855 1.61442 1.50207 1.53527 1.58521 1.63235 1.60187 1.57369 2.12659 2.08297 2.07362 2.36875 2.11252 2.14183 2.02882 2.13177 2.06605 2.08536 2.12349 2.07944 2.08026 2.03202 2.12581 2.12534 2.30953 2.13738 1.83627 1.90135 2.18687 2.19492 2.17741 1.91300 2.19277 2.08986 2.11102 2.08227 2.12633 2.08765 2.06920 2.07724 2.09822 2.10772 2.10352 2.09430 2.08537 2.12874 2.10749 2.04695 2.04828 2.17800 2.05691 2.30253 2.24606 2.16004 1.87705 2.11287 2.27324 1.89706 2.12054 2.03443 2.12609 2.13232 2.00617 2.14469 2.06331 2.10597 2.11390 2.17271 2.02962 2.08085 2.08856 2.07724 2.11738 2.11134 2.09289 2.07895 2.10871 2.08039 2.09409 2.08331 2.12627 2.07360 2.09360 2.13611 2.05348 2.07890 1.36468 1.74290 2.09532 2.15689 1.99982 2.12637 2.05753 2.11239 2.11326 2.17563 2.02522 2.08234 2.08943 2.07770 2.11604 2.10928 2.09400 2.07990 2.10725 2.08096 2.09497 2.08700 2.12394 2.07224 2.09105 2.13618 2.05595 2.09516 3.08382 3.16297 3.13263 3.10901 0.01461 -3.09440 1.61810 0.04733 0.03449 -3.13984 -1.56526 3.12855 -0.02421 -0.00408 3.12634 1.62723 -1.52554 0.91060 -2.14259 -2.26706 0.96294 -2.22135 0.98906 0.91317 -2.15960 -0.71922 2.49119 -2.96881 -0.89399 0.11463 2.18946 -1.42247 0.65236 1.70004 -2.50832 -3.13645 0.00215 -0.01308 3.12343 3.13143 -0.01525 3.13701 -0.00426 0.00018 -3.14109 -3.13390 0.00244 0.00284 3.13918 -0.00184 3.14142 3.13943 -0.00050 0.00039 -3.13787 3.14032 0.00206 -3.13464 0.00269 0.00362 3.14095 3.13566 0.00331 -0.00221 -3.13456 -0.00445 3.14137 3.13388 -0.00348 -3.13412 0.00733 -0.00183 3.13962 0.02999 -3.12097 -3.11143 0.02079 3.12246 -0.00939 -0.01928 3.13205 3.13169 -0.00685 -0.00069 -3.13922 -3.13259 0.00962 -0.00032 -3.14131 0.00040 -3.13902 3.13896 -0.00046 0.00094 -3.14044 3.14035 -0.00103 -0.00202 -3.14136 3.13937 0.00002 0.00167 -3.14049 3.14109 -0.00107 -0.04203 3.10017 0.02185 -3.12449 -3.12889 0.00795 -3.07054 0.07055 -0.00139 3.13969 3.06844 -0.00410 0.00555 -3.13679 -3.13549 0.00535 3.13479 -0.00411 -0.00605 3.13823 -3.13652 0.00345 0.00231 -3.14090 3.13862 -0.00117 -0.00044 -3.14022 -0.00257 3.14010 3.14068 0.00017 0.00091 -3.14111 3.14143 -0.00060 0.00100 -3.14148 -3.14016 0.00054 -0.00120 3.13866 3.14125 -0.00207 0.00535 -3.13447 1.66381 -1.49271 0.01177 3.13844 -1.43468 -0.00376 -0.00861 3.13150 -3.13423 0.00588 3.14019 -0.00173 0.00008 3.14135 3.13735 -0.00957 -0.00391 3.13236 -3.13505 0.00931 0.00623 -3.13259 -0.00092 3.13729 -3.13706 0.00115 0.00354 -3.14113 -3.13470 0.00382 -0.00115 3.13819 -3.13964 -0.00030 -0.00371 3.13524 3.14007 -0.00417 -0.00674 3.13757 -0.00024 -0.00011 0.00030 -0.00002 -0.00001 0.00048 0.00059 0.00011 -0.00011 -0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00034 0.00010 0.00015 -0.00011 -0.00032 -0.00010 -0.00050 -0.00029 0.00002 0.00000 0.00009 0.00003 0.00011 0.00001 0.00004 0.00000 -0.00020 -0.00012 0.00049 -0.00029 0.00002 0.00029 -0.00023 0.00005 0.00006 0.00001 -0.00024 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00021 0.00013 -0.00045 0.00013 0.00012 -0.00026 0.00014 -0.00005 0.00009 -0.00008 0.00011 0.00016 0.00001 -0.00009 0.00002 -0.00006 0.00001 -0.00022 0.00017 -0.00006 0.00029 -0.00016 0.00004 -0.00008 0.00033 -0.00074 0.00026 -0.00025 -0.00001 -0.00023 -0.00019 0.00015 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00012 -0.00019 0.00031 0.00016 0.00016 -0.00032 -0.00012 0.00019 -0.00007 0.00019 -0.00002 -0.00018 -0.00001 0.00000 0.00000 -0.00023 0.00011 0.00012 -0.00001 -0.00002 0.00003 0.00012 0.00014 -0.00026 -0.00006 0.00021 -0.00005 -0.00016 -0.00003 -0.00004 0.00007 -0.00017 0.00022 -0.00005 0.00001 0.00013 -0.00014 -0.00001 0.00000 0.00001 -0.00012 0.00002 0.00009 -0.00003 0.00009 -0.00006 -0.00000 -0.00003 0.00003 0.00006 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 -0.00010 0.00009 0.00001 -0.00006 -0.00015 0.00030 0.00006 0.00000 0.00004 -0.00003 -0.00014 0.00007 0.00006 -0.00007 0.00002 0.00006 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-0.13331 -0.18829 0.03510 -0.04587 0.09120 0.01023 -0.00940 0.10859 0.07381 0.19180 -0.09102 -0.02212 -0.16785 -0.09895 0.08838 0.01018 -0.03475 -0.11296 -0.16233 -0.09899 -0.08568 -0.02234 0.06646 -0.00598 0.00350 -0.06894 0.09679 0.03074 0.16854 0.10249 0.02538 0.09296 3.59534 3.76870 3.91155 4.00034 8.68920 2.43149 2.48697 2.86036 2.63626 2.72500 2.67380 2.05556 2.63929 2.05133 2.63593 2.04859 2.63978 2.69860 2.62422 1.90322 2.68332 2.50722 2.64019 2.62937 2.63103 2.06209 2.67204 2.04729 2.64186 2.05221 2.66822 2.05342 2.51291 2.56993 2.58068 2.49101 2.61369 2.02969 2.66687 2.05058 2.68048 2.70937 2.61209 2.05030 2.68294 2.04987 2.60572 2.05055 2.68529 2.05122 2.57150 2.58622 2.51715 2.60324 2.04017 2.65607 2.05327 2.68063 2.70742 2.62477 2.06060 2.69298 2.05198 2.60426 2.05363 2.67206 2.05159 2.58794 1.64234 1.50552 1.78172 1.42664 1.69680 1.45390 1.85843 1.42503 2.14752 2.05743 2.07564 2.26361 2.06266 2.17278 2.02635 2.12120 2.06222 2.09515 2.14140 2.06895 2.07041 2.04220 2.11547 2.12138 2.30408 2.11728 1.84402 1.83623 2.27698 2.16283 2.13593 1.97379 2.15049 2.00335 2.12545 2.13827 2.11351 1.95854 2.20650 2.04345 2.11844 2.12125 2.10683 2.09387 2.07874 2.13122 2.09900 2.04903 2.01538 2.14432 2.12348 2.30272 2.28971 2.09119 1.85143 2.11476 2.23215 1.91536 1.91723 2.21611 2.12435 2.10728 2.03194 2.13932 2.07487 2.09282 2.11546 2.17783 2.02705 2.07780 2.09335 2.08071 2.10872 2.10697 2.09767 2.07724 2.10824 2.08518 2.08800 2.08536 2.12601 2.06850 2.09376 2.12888 2.06034 2.08384 1.21956 1.91834 2.07084 2.16913 1.99054 2.10179 2.05565 2.09678 2.12932 2.16708 2.03073 2.08256 2.08103 2.06091 2.13546 2.10377 2.10546 2.07115 2.10535 2.09406 2.08222 2.08445 2.10686 2.08947 2.09263 2.13092 2.05750 2.10420 3.06898 3.14786 3.21744 2.99397 -0.43528 2.85393 1.44672 0.09702 0.52706 -2.76217 -1.35439 2.91353 0.15976 -0.30391 -3.05768 1.10027 -1.65349 0.13349 -2.69708 -2.72822 0.72440 -2.80903 0.57241 0.41823 -2.48352 -1.01472 2.36672 -2.77524 -0.78158 0.31972 2.31338 -1.06441 0.92925 2.03617 -2.25336 -2.71335 0.50737 0.06915 2.98085 3.13570 -0.23578 2.98707 -0.05142 0.05618 -2.98231 -2.90597 -0.00599 0.01004 2.91002 -0.07786 3.13963 2.95872 -0.10697 0.02637 -3.01894 3.09201 0.04670 -2.86811 0.04088 0.17685 3.08584 2.92112 -0.09345 -0.01449 -3.02906 -0.06014 -2.99975 2.90264 -0.03697 -2.85503 0.06449 0.17014 3.08966 0.15837 3.11250 -2.73862 0.21551 -2.88060 -0.08749 0.03678 2.82989 3.11842 -0.12009 0.16582 -3.07269 3.13288 -0.01343 -0.21074 2.92615 -0.01764 3.13424 -3.04767 0.10421 -0.06893 -3.11675 3.06236 0.01454 0.01557 -3.02834 3.06419 0.02028 0.12080 -3.01615 -3.11582 0.03042 -0.47614 2.66045 -0.00646 2.91586 -2.84737 0.07495 3.13262 0.09187 -0.23397 3.00847 3.05261 0.17681 0.13274 -3.01759 -3.11604 0.01681 3.11630 0.00945 -0.01643 -3.12328 -3.12683 -0.01563 -0.02091 3.09029 3.10051 -0.06361 -0.00844 3.11063 0.04607 3.13244 -3.06463 0.02174 -0.04221 -3.11978 -3.12922 0.07640 0.01217 -3.04077 3.08964 0.03670 0.01261 -3.10734 3.06847 -0.05148 -0.02703 3.09245 1.67998 -1.23906 -0.10561 -3.02465 -1.31236 0.03757 0.10998 -3.08807 3.01565 -0.18241 -3.10789 -0.04759 0.09128 -3.13160 3.12795 0.09902 0.06991 -2.95902 3.05711 -0.01281 -0.16162 3.05165 0.08746 -3.13571 3.11137 -0.11181 -0.15879 3.04307 3.06280 -0.01852 0.06531 3.13221 -3.13615 -0.06924 0.09308 -3.11720 -2.97457 0.09833 0.01865 -3.05265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000740 0.000131 2.847422 0.662807 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.951039e-04 (5D, 7F) 21 22 23 24 25 26 27 28 39 40 41 42 43 44 55 56 57 58 59 60 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 35 36 37 46 47 48 49 50 51 52 53 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 18 6-31+g(d) 10 19 29 38 45 54 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 7 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 7 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 557 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 60 60 60 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C30H20CrN6O3(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544.3554999999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,32,37,29,38;50,51,49,52,47,46,48,53,45,54;1/E:(18,19);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:60CrO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s49;s50;s51;s48s52;s45s53;s46;s47;s49;s50;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1219829 0.0728144 0.0664495 C30H20CrN6O3(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544.3554999999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;50,51,49,52,47,46,48,53,45,54;34,35,33,36,31,30,32,37,29,38;1/E:(18,19);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:60CrO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;;s45;s46;s47;s48;s49;s50;s51;s48s52;s45s53;s46;s47;s49;s50;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1124673 0.0619603 0.0572379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 719 719 720 721 724 MxSgAt= 60 MxSgA2= 60. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 155623 LenC2= 19790 LenP2D= 60217. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 711 RedAO= T EigKep= 6.51D-05 NBF= 711 NBsUse= 711 1.00D-06 EigRej= -1.00D+00 NBFU= 711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 716 717 717 717 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -1791.62051195337 -1793.56419796139 -1.943686008024 -1786.98017988701 6.584018074385 -1790.76118854113 -3.781008654126 -1795.71267014054 -4.951481599403 -1795.01533511868 0.697335021854 -1795.59011369141 -0.574778572734 -1795.77119561430 -0.181081922880 -1795.87442537665 -0.103229762357 -1795.89195204040 -0.017526663750 -1795.90146389143 -0.009511851023 -1795.90302061229 -0.001556720866 -1795.90352773485 -0.000507122557 -1795.90356840512 -0.000040670272 -1795.90358022075 -0.000011815628 -1795.90358359047 -0.000003369724 -1795.90358677291 -0.000003182441 -1795.90358747702 -0.000000704110 -1795.90358789320 -0.000000416177 -1795.90358801812 -0.000000124918 -1795.90358809716 -0.000000079039 -1795.90358813823 -0.000000041076 -1795.90358816640 -0.000000028170 -1795.90358818195 -0.000000015544 -1795.90358818978 -0.000000007838 -1795.90358819249 -0.000000002708 -1795.90358819313 -0.000000000642 -1795.90358819340 -0.000000000266 -1795.90358819338 0.000000000024 -1795.90358819341 -0.000000000028 -1795.90358819 30 6.0515 1.742779236685e+03 -1.363362494378e+04 5.366533271208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1751812 IEndB= 1751812 NGot= 13421772800 MDV= 13420595993 LenX= 13420595993 LenY= 13420025213 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.0515 alpha 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O O O O O O O O O V V V V V -0.233534 -0.232438 -0.225039 -0.219738 -0.209433 -0.202638 -0.200327 -0.170622 -0.123374 -0.100840 -0.099550 -0.086457 -0.053319 -0.047973 1.264396 1.283852 1.917231 1.861639 2.510137 4.497734 4.413338 3.705464 3.640968 1.823041 1.929922 2.738911 1.503966 1.551902 beta 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O O O O O V V V V V V V V V -0.232706 -0.231306 -0.215776 -0.212300 -0.193312 -0.104197 -0.100824 -0.077890 -0.054660 -0.050953 -0.036972 -0.013479 -0.009751 -0.006721 1.252417 1.262561 1.444931 1.459702 1.546014 1.714200 1.700395 1.656579 1.531090 1.583944 1.820197 1.795631 1.543467 1.523244 1.742779236685D+03 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 Cr O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H 53 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 -0.00001 0.00327 0.01806 -0.00245 -0.00470 0.00647 -0.00561 0.00837 -0.00718 0.02552 0.13556 0.00783 0.00401 -0.00102 0.00290 -0.00193 0.01919 0.01449 0.00554 0.00992 -0.00069 0.00045 -0.00083 -0.00142 -0.00045 -0.00011 -0.00049 0.00007 -0.01632 0.00185 -0.00078 0.00138 -0.00104 0.00156 -0.00091 0.00153 0.00156 0.02565 -0.00009 0.00003 0.00009 -0.00018 0.00007 -0.00015 -0.00255 0.00497 -0.00122 0.00275 -0.00209 0.00269 -0.00131 0.00338 -0.00316 -0.00188 -0.00014 0.00012 0.00012 -0.00031 0.00009 -0.00026 0.00061 -0.49562 5.07564 0.37154 -1.32086 1.81744 -1.57712 2.35293 -2.01914 2.06130 38.09855 2.20178 1.12649 -0.28791 0.81616 -0.54244 5.39293 -2.19582 0.44782 2.78886 -0.76552 0.50701 -0.92725 -1.58164 -0.50235 -0.12179 -0.54431 0.07794 -1.31842 0.52000 -0.21792 0.38723 -0.29221 0.43875 -0.25633 0.43107 0.43873 2.07155 -0.09899 0.03687 0.09927 -0.19585 0.08328 -0.16451 -0.20594 1.39772 -0.34237 0.77173 -0.58845 0.75633 -0.36817 0.94869 -0.88922 -0.15223 -0.15090 0.13722 0.13645 -0.34178 0.09845 -0.29608 0.00022 -0.17685 1.81112 0.13257 -0.47131 0.64851 -0.56275 0.83958 -0.72048 0.73552 13.59451 0.78565 0.40196 -0.10273 0.29123 -0.19356 1.92433 -0.78352 0.15979 0.99513 -0.27316 0.18091 -0.33087 -0.56437 -0.17925 -0.04346 -0.19422 0.02781 -0.47045 0.18555 -0.07776 0.13817 -0.10427 0.15656 -0.09147 0.15382 0.15655 0.73918 -0.03532 0.01316 0.03542 -0.06988 0.02972 -0.05870 -0.07348 0.49874 -0.12217 0.27537 -0.20997 0.26988 -0.13137 0.33852 -0.31730 -0.05432 -0.05385 0.04896 0.04869 -0.12196 0.03513 -0.10565 0.00020 -0.16532 1.69305 0.12393 -0.44059 0.60623 -0.52607 0.78485 -0.67351 0.68758 12.70831 0.73443 0.37576 -0.09604 0.27224 -0.18094 1.79889 -0.73245 0.14938 0.93026 -0.25535 0.16912 -0.30930 -0.52758 -0.16757 -0.04062 -0.18156 0.02600 -0.43978 0.17345 -0.07269 0.12917 -0.09747 0.14635 -0.08550 0.14379 0.14634 0.69100 -0.03302 0.01230 0.03311 -0.06533 0.02778 -0.05487 -0.06869 0.46623 -0.11420 0.25742 -0.19629 0.25229 -0.12281 0.31645 -0.29661 -0.05078 -0.05034 0.04577 0.04552 -0.11401 0.03284 -0.09876 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 0.443792 -0.048809 -0.031129 0.007999 0.014871 -0.017014 0.016522 -0.016557 0.027901 -0.079174 -0.142459 0.004553 -0.011548 -0.002224 -0.012746 -0.009298 -0.009668 -0.061777 0.050977 0.027646 -0.002222 0.002418 0.007558 0.014629 0.003323 -0.000474 -0.003561 -0.005670 0.041425 0.001121 0.006959 0.002200 0.005003 -0.001862 0.005613 0.002694 0.016214 0.009779 -0.008699 0.001049 0.001951 0.002140 0.002455 0.005687 -0.080443 -0.001843 0.001056 0.007299 -0.006580 0.009037 -0.002121 0.009494 -0.007665 0.019228 -0.014205 -0.002337 -0.000763 -0.000031 -0.000385 -0.001201 -0.660428 0.002427 0.024489 0.003871 0.010895 -0.017210 0.011064 -0.024680 0.013607 -0.058530 -0.004356 0.005267 0.008000 0.002721 0.008897 0.008991 0.028700 0.012749 0.033710 -0.018931 0.005088 -0.000080 -0.004475 -0.009056 0.000380 0.001405 0.002369 0.004330 -0.022149 -0.006211 -0.010422 0.002767 -0.005773 0.007610 -0.005544 0.005281 -0.009697 0.043442 -0.011847 -0.003003 -0.001434 -0.000888 -0.001328 -0.003432 0.005895 -0.018410 -0.007515 -0.004039 0.001195 -0.003144 0.000665 -0.001749 0.003263 0.005618 -0.011994 -0.004005 -0.001018 -0.000796 0.000649 0.003078 0.216636 0.046383 0.006640 -0.011870 -0.025766 0.034224 -0.027586 0.041237 -0.041508 0.137704 0.146815 -0.009820 0.003548 -0.000496 0.003849 0.000306 -0.019033 0.049027 -0.084686 -0.008715 -0.002866 -0.002338 -0.003084 -0.005573 -0.003703 -0.000931 0.001192 0.001340 -0.019276 0.005090 0.003462 -0.004967 0.000770 -0.005748 -0.000069 -0.007974 -0.006517 -0.053221 0.020546 0.001954 -0.000517 -0.001252 -0.001127 -0.002255 0.074548 0.020253 0.006459 -0.003260 0.005385 -0.005893 0.001456 -0.007745 0.004402 -0.024846 0.026199 0.006341 0.001781 0.000827 -0.000264 -0.001877 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 0.198343 0.019071 0.025879 0.006187 0.020196 0.006122 0.004759 0.000794 0.006117 0.002141 -0.037207 -0.009844 -0.000807 -0.002508 0.005916 -0.001506 -0.010153 0.011007 0.010534 0.013335 0.003542 0.001404 0.000919 -0.008576 -0.006093 -0.002680 0.000077 0.001989 -0.059564 -0.006791 -0.000208 -0.000808 -0.003641 0.001209 -0.001379 0.001761 -0.008104 -0.023586 -0.004431 -0.001758 -0.001063 -0.000755 -0.000639 -0.001028 0.042079 -0.008026 0.005328 -0.007492 0.005772 -0.009192 0.005326 -0.005007 0.008774 -0.022571 -0.001646 0.000468 0.000923 0.000803 0.001501 0.004101 -0.127084 -0.042245 0.003149 0.022913 0.009187 0.011681 -0.003119 0.015008 -0.003607 -0.010170 0.022152 0.004591 -0.009215 -0.002707 -0.008315 -0.000890 -0.026401 -0.018554 -0.063711 0.023782 0.002204 0.000568 0.000326 -0.006847 -0.002225 -0.001551 -0.000217 0.001996 0.027409 0.023272 0.008963 0.005660 0.001788 0.001662 0.000411 -0.000035 0.003829 -0.003693 0.014097 0.005108 0.001970 0.001265 -0.000045 -0.002499 -0.016686 -0.009049 -0.012316 -0.001025 -0.004874 0.004597 -0.004300 0.002969 -0.004993 0.048738 -0.006923 -0.003417 -0.001901 -0.001766 -0.001101 -0.001079 -0.540670 -0.059987 0.016925 0.012699 0.016901 -0.003317 0.010896 -0.013976 0.015256 -0.102669 -0.232802 0.024686 -0.012624 0.001858 -0.012024 0.008942 0.016758 -0.107205 -0.004244 0.004554 0.003151 0.001115 -0.000422 0.000470 0.002741 0.002551 0.004455 0.010259 -0.034862 -0.007435 -0.002957 0.002988 -0.002304 0.002813 -0.001077 0.002290 -0.003249 -0.007396 -0.010579 -0.002224 -0.000597 -0.000139 -0.000019 0.000077 -0.063499 -0.005818 0.002609 -0.007081 -0.001076 -0.005635 -0.000406 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Integral symmetry usage will be decided dynamically. IVT= 1751812 IEndB= 1751812 NGot= 13421772800 MDV= 13420595993 LenX= 13420595993 LenY= 13420025213 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.0213 -19.06225 -19.04835 -19.04139 -14.34198 -14.33994 -14.31943 -14.31655 -14.31592 -14.27980 -10.23392 -10.20328 -10.18093 -10.17662 -10.17533 -10.17075 -10.17040 -10.16162 -10.15339 -10.15125 -10.15062 -10.15057 -10.14949 -10.14420 -10.14157 -10.14058 -10.14035 -10.13965 -10.13942 -10.13906 -10.13802 -10.13689 -10.13648 -10.12913 -10.12740 -10.12676 -10.12283 -10.11808 -10.11222 -10.11098 -2.85912 -1.82934 -1.82713 -1.82519 -1.05193 -1.00521 -1.00323 -0.98140 -0.96434 -0.95161 -0.86238 -0.86072 -0.85998 -0.82718 -0.81807 -0.81548 -0.81437 -0.77920 -0.77811 -0.74330 -0.73456 -0.73302 -0.72804 -0.70765 -0.69588 -0.66614 -0.66398 -0.63685 -0.63360 -0.62263 -0.61882 -0.60050 -0.59988 -0.58397 -0.57280 -0.55873 -0.54478 -0.53347 -0.53272 -0.52143 -0.51676 -0.51079 -0.49612 -0.49105 -0.48350 -0.47750 -0.46129 -0.45931 -0.45637 -0.45447 -0.44264 -0.43729 -0.43390 -0.43276 -0.43175 -0.43090 -0.42805 -0.42702 -0.42029 -0.41607 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2.57609 2.58263 2.58654 2.59652 2.60100 2.60955 2.61299 2.61531 2.61785 2.62207 2.62297 2.62800 2.63122 2.63661 2.64445 2.64870 2.65124 2.66400 2.67000 2.67191 2.67852 2.68804 2.69212 2.71111 2.71457 2.72005 2.72948 2.73823 2.74631 2.74935 2.75785 2.76456 2.76794 2.77687 2.77997 2.78561 2.78669 2.79847 2.80842 2.81843 2.82759 2.84148 2.86375 2.86626 2.88940 2.89542 2.90143 2.91434 2.92668 2.94278 2.97731 3.00445 3.02014 3.04267 3.05776 3.06351 3.07281 3.08453 3.10542 3.11970 3.12546 3.15206 3.15380 3.17071 3.17673 3.17893 3.19733 3.23097 3.24269 3.24791 3.24957 3.25569 3.28444 3.29474 3.29600 3.31146 3.34551 3.35253 3.35783 3.38074 3.39201 3.41677 3.41765 3.41986 3.43879 3.47469 3.48156 3.53495 3.53827 3.54297 3.62308 3.79034 3.80439 3.86639 3.91679 3.92247 3.92524 4.83143 4.83525 4.84046 4.84931 4.86034 4.87692 4.90809 47.11558 5-A. -1.58291158e+00 -6.23467759e+00 8.81527324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2518 1.3780 17.9014 18.0950 -127.7642 -241.9242 -219.3636 0.1128 4.7273 -24.2973 68.5865 -45.5735 -23.0130 0.1128 4.7273 -24.2973 300.3254 -8.4984 195.6152 -122.3228 -71.1454 43.6797 -3.5419 24.6192 123.5416 9.7450 -9085.3251 -6389.6051 -4429.5005 -483.6339 145.9835 242.6740 -99.4009 -290.6416 -305.3034 -2994.3577 -2629.5843 -1869.6451 -225.6798 -102.4774 164.2808 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