Gaussian 16 GINC-GATCHAN52 IROCA Ru2c ES64L-G16RevA.03 6-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen FOpt # b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJopt freq 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3269,-.1684,-.0801;-4.726,-.4235,.4193;-2.0375,-.1912,2.3274;-2.6775,-.2128,-2.3164;-1.8598,-1.1708,-3.1485;-1.4663,-2.0532,-.1884;-.2739,.4196,-.4795;-2.5326,1.8965,-.0155;-4.3868,-.5414,-2.8466;-4.3666,-.5618,-3.9442;-5.0826,.2145,-2.4618;-4.6437,-1.5166,-2.419;-2.4369,1.4222,-3.0698;-2.5955,1.316,-4.1513;-1.4034,1.6983,-2.828;-3.1301,2.1448,-2.6195;-1.9548,-3.2064,.2968;-2.9785,-3.1651,.6687;-1.2184,-4.3896,.2706;-1.6615,-5.3027,.6709;.0646,-4.3803,-.2726;.666,-5.2914,-.3081;.571,-3.1772,-.7704;1.5745,-3.1178,-1.1939;-.216,-2.029,-.7162;.2417,-.7108,-1.2888;1.3369,-.6801,-1.392;-.2131,-.6203,-2.2857;-.4638,1.662,-1.2672;-.8891,1.3605,-2.2352;.4811,2.1988,-1.4383;-1.4752,2.5411,-.582;-1.3557,3.928,-.5313;-.4901,4.4047,-.9949;-2.3378,4.6864,.1111;-2.2618,5.7747,.1545;-3.4034,4.0168,.7103;-4.1881,4.555,1.2442;-3.4556,2.6273,.6313;-4.2566,2.0708,1.113;1.9407,1.1257,.5628;.5212,.6554,.772;-.0391,1.3954,1.3553;.4611,-.2658,1.3587;3.0431,.2343,.5099;2.9134,-1.1809,.7445;1.9386,-1.5886,1.0041;3.982,-2.024,.6643;3.8493,-3.0925,.8531;5.2969,-1.5421,.3481;6.4086,-2.3969,.2496;6.2696,-3.469,.4092;7.6739,-1.8884,-.0445;8.5275,-2.5663,-.1186;7.8575,-.5195,-.2412;8.8513,-.1257,-.4682;6.7752,.3735,-.1494;6.9356,1.7895,-.3376;7.9341,2.1739,-.5599;5.8739,2.6385,-.2381;6.0089,3.714,-.3771;4.5528,2.1507,.0496;3.4492,3.0108,.1703;3.598,4.0882,.0643;2.18,2.5021,.4252;1.3404,3.1926,.5339;4.3536,.7474,.2343;5.4722,-.1388,.1439; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1391172.1.llarga3d.q/Gau-23650.inp" -scrdir="/sgetmp/1391172.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/up/b_svpd_cl/Ru2d_svp_opt.chk nproc=12 # b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 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=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 7//1,2,3,16 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=1,71=1,74=-5,82=7,124=41/1,2,3 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=1,40=1/1,7 99/9=1/99 Ru2c Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 15 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 30 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4638 2.4249 2.264 2.0749 2.1725 2.0761 1.5096 1.8196 1.8162 1.3431 1.3573 1.4828 1.4832 1.5014 1.3618 1.3433 1.098 1.097 1.0954 1.0982 1.0967 1.0979 0.8544 1.0899 1.3939 1.0911 1.3932 1.0923 1.397 1.0908 1.3931 1.5083 1.1005 1.0995 1.0995 1.1002 1.5051 1.3929 1.0915 1.3973 1.0918 1.3938 1.0911 1.3927 1.0878 1.51 1.4187 1.4038 1.0962 1.0939 1.4404 1.4341 1.0881 1.3635 1.0931 1.4357 1.4057 1.4289 1.0928 1.395 1.0925 1.3952 1.0928 1.406 1.4374 1.4305 1.0929 1.363 1.0929 1.4374 1.4044 1.4293 1.0928 1.3909 1.0924 1.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 13 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 15 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 6 7 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 30 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 85.0647 92.7174 108.6872 90.01 89.6424 94.1453 89.4437 89.7071 88.2846 91.999 81.0446 161.1276 80.2223 118.2293 115.9004 111.8126 103.5097 105.721 99.5632 127.6079 112.714 119.3969 102.8612 101.7314 112.936 113.1563 112.9885 112.2684 112.3891 128.6209 118.4462 106.1017 111.6672 105.5093 112.031 112.2017 109.1351 107.5976 105.0656 109.7954 112.1831 112.1097 109.8108 128.3696 115.6164 121.9915 122.3346 119.2664 119.2224 121.5104 120.938 118.5883 120.4735 121.2476 119.4137 119.337 121.3861 116.2797 122.2831 110.7041 112.0827 106.7533 111.2248 106.8972 108.9252 106.7051 112.4143 109.4832 109.2145 107.5209 111.2822 137.3309 115.7639 121.5176 122.7169 119.1699 119.7913 121.0386 120.6876 118.3088 120.9968 121.547 118.9184 119.5325 122.9782 116.1584 120.8583 122.6838 118.6322 118.6822 115.549 106.192 106.5991 110.1222 112.8473 104.7779 122.7743 119.5033 117.7145 119.1885 121.8315 118.9762 119.943 121.548 118.506 122.3899 118.2547 119.3512 119.0594 120.6969 120.2435 119.7915 120.4396 119.7686 120.1631 120.8442 118.9926 122.0861 119.1499 118.7638 118.3649 121.1424 120.4923 120.496 121.273 118.2309 122.1141 119.1521 118.7301 119.2433 120.5849 120.1716 122.1466 118.6168 119.2329 120.2265 120.3487 119.4248 119.5164 120.2464 120.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A142 A143 A144 A145 2 3 2 3 1 1 1 1 7 4 7 4 3 2 3 2 -1 -1 -2 -2 179.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.782 189.7868 181.4425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 2 2 2 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 4 14 16 13 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 31 32 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 15 15 15 30 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 30 30 30 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 30 30 30 29 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 15 15 15 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 57 -128.7639 -5.0228 108.1354 -20.0693 103.6718 -143.1699 60.98 -175.2789 -62.1206 141.1311 -95.1278 18.0305 -18.4516 167.7456 66.2162 -107.5866 -111.2211 74.9761 160.4693 -13.3335 153.4492 -20.3536 119.3838 -123.2692 -2.73 -59.5726 57.7744 178.3136 30.4012 147.7482 -91.7126 -151.8979 -34.5509 85.9884 -164.1253 24.5801 110.8103 -60.4843 -71.4059 117.2994 23.5443 -147.7504 16.5075 -154.7871 -178.0658 59.6044 -58.8392 -46.9604 -169.2901 72.2662 61.8883 -60.4415 -178.8851 178.4449 58.7369 -59.2913 48.5086 -71.1994 170.7724 -58.561 -178.2689 63.7028 8.94 -173.7576 -177.623 -0.3205 174.6155 -7.9262 0.2486 177.7069 -42.5536 -167.3735 73.4399 -151.4878 83.6923 -35.4943 79.5247 -45.2952 -164.4818 -68.9837 171.3155 47.0938 40.6543 -79.0465 156.7318 170.0103 50.3094 -73.9122 -177.4404 -55.0377 56.2911 66.3235 -171.2738 -59.945 -63.1194 59.2833 170.6121 6.5495 -173.9112 178.8204 -1.6402 173.0495 -6.1327 2.2077 -176.9745 -16.6548 -133.2622 101.363 -108.8015 -179.586 0.0933 -2.465 177.2143 -179.9539 0.2034 -0.2821 179.8752 179.2418 -0.2703 -0.6016 179.8862 0.0477 -177.2564 -179.4739 3.222 36.3578 161.663 -79.5463 -146.2087 -20.9036 97.8871 150.5583 -87.6938 33.1768 -38.6644 141.8024 76.8939 -102.6393 -163.5453 16.9215 179.7671 -0.0948 -0.726 179.4121 -179.6424 1.2971 0.4983 -178.5621 178.6782 -0.7821 -0.3792 -179.8395 -1.0005 178.1445 179.5281 -1.3269 -93.6886 146.0255 29.3361 86.8073 -33.4787 -150.1681 -4.486 176.5628 175.0179 -3.9333 -177.0658 3.6293 3.4099 -175.895 -1.9547 178.757 177.0142 -2.2741 1.6599 -178.4454 -177.344 2.5507 179.7023 0.3452 0.4126 -178.9445 -179.4386 1.3121 1.1953 -178.0541 0.6011 -179.2517 179.8425 -0.0103 178.9187 -0.9826 -0.3541 179.7446 -179.9404 0.2344 0.2086 -179.6166 179.7979 -0.0867 -0.0274 -179.912 179.5472 -0.2789 -0.3388 179.8351 0.0754 -179.6907 179.9021 0.136 0.496 -179.6027 -179.3359 0.5653 179.6206 -0.4227 -0.1405 179.8162 179.2982 0.0073 -0.7442 179.9649 -1.3524 178.8154 177.9413 -1.8908 -179.4181 0.6862 1.2669 -178.6288 -0.4608 178.8399 179.7086 -0.9907 -0.9657 179.1337 178.9298 -0.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 23 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00242 0.00282 0.00455 0.00666 0.00895 0.00982 0.01058 0.01164 0.01266 0.01359 0.01491 0.01624 0.01633 0.01643 0.01678 0.01714 0.01740 0.01750 0.01778 0.01848 0.01890 0.01969 0.02006 0.02026 0.02037 0.02055 0.02072 0.02086 0.02097 0.02111 0.02118 0.02130 0.02146 0.02152 0.02154 0.02158 0.02160 0.02163 0.02174 0.02177 0.02179 0.02197 0.02225 0.02251 0.02266 0.02292 0.02308 0.02373 0.02638 0.03436 0.03614 0.04246 0.04442 0.04891 0.04979 0.05103 0.05335 0.05657 0.05864 0.05917 0.05991 0.06280 0.06385 0.06549 0.06870 0.07321 0.07853 0.08544 0.08637 0.09128 0.09489 0.09795 0.09869 0.10162 0.10588 0.10711 0.11242 0.11493 0.12326 0.13134 0.13687 0.14133 0.14763 0.15481 0.15644 0.15928 0.15970 0.15994 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16019 0.16046 0.16167 0.16421 0.17463 0.17862 0.20261 0.21299 0.21998 0.22006 0.22128 0.22387 0.22422 0.22561 0.22614 0.22717 0.22814 0.23328 0.23519 0.24181 0.24388 0.24435 0.24580 0.24689 0.24735 0.24953 0.25135 0.27699 0.29519 0.29873 0.30127 0.31177 0.31545 0.32113 0.32289 0.33076 0.33392 0.33601 0.33867 0.33907 0.33937 0.34064 0.34115 0.34249 0.34352 0.34427 0.34459 0.34484 0.34484 0.34489 0.34491 0.34495 0.34530 0.34542 0.34549 0.34603 0.34638 0.34684 0.34691 0.34707 0.34804 0.34832 0.35000 0.35074 0.35934 0.37401 0.38777 0.39290 0.39603 0.39728 0.39983 0.40332 0.41712 0.42200 0.42310 0.42438 0.42850 0.42982 0.44214 0.44420 0.44659 0.44894 0.46178 0.46329 0.46415 0.46475 0.46717 0.46831 0.46941 0.48172 0.49318 0.50700 0.50945 0.54857 0.55030 0.72557 -5.18563877e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 4.63960 4.60043 4.28535 3.88912 4.05884 3.89537 2.88197 3.42607 3.42582 2.53570 2.56729 2.81357 2.81483 2.84807 2.56980 2.53438 2.07456 2.07405 2.07298 2.07468 2.07306 2.07422 6.01636 2.06366 2.63465 2.06173 2.63629 2.06399 2.64315 2.06116 2.63246 2.86310 2.07949 2.08088 2.08001 2.07817 2.85889 2.63052 2.06269 2.64496 2.06384 2.63502 2.06172 2.63610 2.06372 2.85324 2.68169 2.65353 2.07000 2.06541 2.72224 2.71007 2.05621 2.57671 2.06574 2.71307 2.65637 2.70019 2.06516 2.63620 2.06442 2.63649 2.06510 2.65704 2.71641 2.70329 2.06517 2.57571 2.06516 2.71612 2.65379 2.70099 2.06495 2.62821 2.06424 2.70221 1.51520 1.48301 1.72020 1.71562 1.54685 1.62587 1.55064 1.60572 1.65916 1.62186 1.42675 2.84112 1.42058 2.13223 1.93721 1.93741 1.83152 1.83476 1.74934 2.21176 1.96325 2.10165 1.79136 1.77729 1.98484 1.99897 1.95827 1.94164 1.95860 2.21310 2.10038 1.87767 1.88907 1.84710 1.97978 1.92871 1.93527 1.87970 1.84695 1.88768 1.92953 1.97948 1.93430 1.77681 2.00985 2.12078 2.15254 2.08795 2.07595 2.11927 2.10598 2.07835 2.09873 2.11490 2.08233 2.08583 2.10658 2.02601 2.15016 1.92719 1.95516 1.86807 1.93058 1.89374 1.88658 1.87048 1.95709 1.91089 1.88231 1.90584 1.93533 1.94559 2.01689 2.10778 2.15841 2.08759 2.08239 2.11320 2.09937 2.07741 2.10630 2.11867 2.07695 2.08752 2.12104 2.01040 2.15174 2.14018 2.07287 2.07003 2.01455 1.85272 1.86144 1.92354 1.97002 1.82872 2.14309 2.08613 2.05380 2.07983 2.12669 2.07652 2.09367 2.12145 2.06798 2.13619 2.06358 2.08331 2.07813 2.10646 2.09860 2.09087 2.10198 2.09033 2.09716 2.10923 2.07679 2.13069 2.07957 2.07292 2.06591 2.11423 2.10304 2.10305 2.11656 2.06358 2.13124 2.07984 2.07203 2.08137 2.10470 2.09711 2.13232 2.07090 2.07989 2.09829 2.10073 2.08416 2.08579 2.09888 2.09852 3.14107 2.99821 3.14698 3.15202 -3.13393 -0.95963 0.96993 -1.41617 0.75814 2.68769 0.01305 2.18736 -2.16627 1.43742 -2.67146 -0.74190 -0.38228 2.88249 1.12867 -1.88975 -1.86952 1.39524 2.75861 -0.25981 2.55352 -0.46490 2.08630 -2.12347 -0.03311 -1.04564 1.02778 3.11814 0.54774 2.62115 -1.57167 -2.65486 -0.58144 1.50892 -2.88045 0.42183 1.89108 -1.08983 -1.39101 1.91127 0.46679 -2.51412 0.26151 -2.71939 3.05890 0.91334 -1.16213 -0.88843 -3.03398 1.17373 1.01079 -1.13477 3.07294 -3.06006 1.15909 -0.91448 0.88456 -1.17948 3.03014 -1.01209 -3.07613 1.13349 0.09839 -3.04785 3.10796 -0.03827 3.06308 -0.10900 0.03593 -3.13615 -0.74479 -2.90495 1.31329 -2.65539 1.46763 -0.59731 1.39267 -0.76749 -2.83244 -1.26143 2.95941 0.80365 0.65768 -1.40466 2.72276 2.90120 0.83885 -1.31691 -3.11986 -0.98345 0.95971 1.13977 -3.00701 -1.06385 -1.12533 1.01107 2.95424 0.14226 -3.01358 3.13486 -0.02099 2.99942 -0.14158 0.03031 -3.11069 0.19382 -1.83674 2.23623 -2.01546 -3.13476 0.01200 0.00180 -3.13462 3.14107 0.01604 0.00474 -3.12029 3.10713 -0.01804 -0.01797 3.14004 -0.00760 -3.11647 -3.13305 0.04126 0.61422 2.78851 -1.42804 -2.55869 -0.38441 1.68223 1.75160 -2.42123 -0.31676 -0.67900 2.47730 1.36394 -1.76294 -2.84753 0.30877 3.13596 -0.00330 -0.02108 3.12284 -3.13949 0.01806 0.00447 -3.12116 3.12262 -0.00932 -0.00295 -3.13489 -0.01496 3.12600 3.13612 -0.00612 -1.64129 2.54374 0.50582 1.51550 -0.58265 -2.62057 -0.08310 3.07838 3.04332 -0.07839 -3.08864 0.06675 0.06754 -3.06026 -0.04306 3.11726 3.07900 -0.04387 0.03346 -3.11041 -3.08926 0.05005 3.13292 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0.75803 2.68759 0.01295 2.18724 -2.16639 1.43733 -2.67157 -0.74201 -0.38232 2.88246 1.12864 -1.88977 -1.86955 1.39523 2.75856 -0.25985 2.55344 -0.46496 2.08632 -2.12345 -0.03310 -1.04558 1.02783 3.11818 0.54778 2.62119 -1.57164 -2.65482 -0.58141 1.50894 -2.88049 0.42179 1.89103 -1.08988 -1.39105 1.91122 0.46679 -2.51412 0.26149 -2.71942 3.05882 0.91329 -1.16219 -0.88855 -3.03407 1.17364 1.01065 -1.13487 3.07284 -3.06025 1.15901 -0.91456 0.88436 -1.17957 3.03005 -1.01232 -3.07625 1.13337 0.09842 -3.04782 3.10798 -0.03826 3.06306 -0.10898 0.03592 -3.13612 -0.74485 -2.90500 1.31324 -2.65544 1.46759 -0.59735 1.39263 -0.76752 -2.83246 -1.26147 2.95936 0.80361 0.65762 -1.40473 2.72271 2.90114 0.83878 -1.31696 -3.11986 -0.98348 0.95969 1.13977 -3.00703 -1.06386 -1.12533 1.01106 2.95422 0.14227 -3.01359 3.13487 -0.02098 2.99942 -0.14158 0.03030 -3.11070 0.19389 -1.83656 2.23629 -2.01542 -3.13477 0.01199 0.00179 -3.13464 3.14107 0.01604 0.00475 -3.12029 3.10712 -0.01804 -0.01798 3.14004 -0.00759 -3.11651 -3.13303 0.04124 0.61425 2.78853 -1.42800 -2.55862 -0.38435 1.68231 1.75147 -2.42134 -0.31691 -0.67899 2.47733 1.36400 -1.76287 -2.84751 0.30880 3.13597 -0.00330 -0.02108 3.12284 -3.13950 0.01806 0.00446 -3.12117 3.12262 -0.00932 -0.00295 -3.13489 -0.01495 3.12600 3.13612 -0.00611 -1.64129 2.54375 0.50586 1.51551 -0.58263 -2.62052 -0.08308 3.07840 3.04332 -0.07838 -3.08866 0.06673 0.06753 -3.06028 -0.04307 3.11725 3.07899 -0.04388 0.03346 -3.11041 -3.08926 0.05006 3.13292 0.00572 0.01002 -3.11718 -3.13061 0.02634 0.02517 -3.10106 0.01159 -3.12661 3.13765 -0.00055 3.11996 -0.01914 -0.00674 3.13734 -3.14072 0.00478 0.00430 -3.13338 3.13727 -0.00155 -0.00041 -3.13924 3.13208 -0.00576 -0.00678 3.13856 0.00145 -3.13496 3.13930 0.00289 0.00984 -3.13424 -3.12812 0.01098 3.13376 -0.00841 -0.00253 3.13848 3.12759 0.00005 -0.01457 3.14107 -0.02640 3.11775 3.10120 -0.03783 -3.13018 0.01366 0.02498 -3.11436 -0.00871 3.11903 3.13547 -0.01999 -0.01939 3.12471 3.11994 -0.01914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000001 0.000522 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.281447e-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 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 15 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 30 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4552 2.4344 2.2677 2.058 2.1478 2.0613 1.5251 1.813 1.8129 1.3418 1.3585 1.4889 1.4895 1.5071 1.3599 1.3411 1.0978 1.0975 1.097 1.0979 1.097 1.0976 3.1837 1.092 1.3942 1.091 1.3951 1.0922 1.3987 1.0907 1.393 1.5151 1.1004 1.1012 1.1007 1.0997 1.5129 1.392 1.0915 1.3997 1.0921 1.3944 1.091 1.395 1.0921 1.5099 1.4191 1.4042 1.0954 1.093 1.4405 1.4341 1.0881 1.3635 1.0931 1.4357 1.4057 1.4289 1.0928 1.395 1.0924 1.3952 1.0928 1.406 1.4375 1.4305 1.0928 1.363 1.0928 1.4373 1.4043 1.4293 1.0927 1.3908 1.0923 1.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 13 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 15 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 6 7 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 30 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 86.8145 84.9704 98.5602 98.2978 88.6279 93.1554 88.8451 92.0011 95.0628 92.9257 81.7468 162.7843 81.3934 122.1677 110.9941 111.0051 104.9383 105.1241 100.23 126.7246 112.4861 120.4158 102.6372 101.8312 113.7231 114.5325 112.2008 111.248 112.2197 126.8013 120.3429 107.5824 108.236 105.8309 113.4332 110.5067 110.8826 107.6991 105.8227 108.156 110.5538 113.4158 110.8272 101.8035 115.1561 121.5118 123.3315 119.6308 118.9434 121.4251 120.664 119.081 120.2482 121.1751 119.3088 119.5095 120.6982 116.0821 123.1952 110.4199 112.0223 107.0326 110.6141 108.5035 108.0929 107.1708 112.1328 109.486 107.8483 109.1968 110.8861 111.4742 115.5595 120.7672 123.6679 119.6101 119.3123 121.0774 120.2849 119.0266 120.6821 121.391 119.0004 119.6063 121.5268 115.1876 123.2856 122.6234 118.7669 118.6041 115.4252 106.153 106.6529 110.2107 112.8737 104.7782 122.79 119.5263 117.6744 119.1655 121.8501 118.9759 119.9584 121.5501 118.4865 122.3949 118.2347 119.3647 119.0678 120.6912 120.2407 119.7979 120.4346 119.7671 120.1585 120.8499 118.9914 122.0793 119.1505 118.7698 118.3679 121.1363 120.4951 120.4957 121.2697 118.2346 122.1109 119.1658 118.7185 119.2536 120.5906 120.1556 122.1727 118.6536 119.169 120.2233 120.3631 119.4135 119.5067 120.2569 120.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A142 A143 A144 2 3 2 1 1 1 7 4 7 3 2 3 -1 -1 -2 179.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7849 180.3086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 2 2 2 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 4 14 16 13 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 31 32 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 15 15 15 30 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 30 30 30 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 30 30 30 29 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 15 15 15 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 -179.5611 -54.9826 55.5729 -81.1404 43.4381 153.9936 0.7479 125.3264 -124.1181 82.3583 -153.0632 -42.5078 -21.9028 165.1544 64.6679 -108.2749 -107.1157 79.9415 158.0567 -14.8861 146.3062 -26.6366 119.5361 -121.6661 -1.8972 -59.9105 58.8873 178.6562 31.3829 150.1808 -90.0503 -152.112 -33.3142 86.4547 -165.0379 24.1689 108.3508 -62.4425 -79.6989 109.5079 26.745 -144.0482 14.9836 -155.8096 175.262 52.3306 -66.5852 -50.9031 -173.8345 67.2497 57.9139 -65.0174 176.0667 -175.3284 66.4109 -52.3956 50.6815 -67.5792 173.6143 -57.9885 -176.2492 64.9443 5.6374 -174.6287 178.0732 -2.1929 175.5015 -6.245 2.0584 -179.6881 -42.6736 -166.4416 75.2458 -152.1429 84.0891 -34.2234 79.7939 -43.9741 -162.2867 -72.2746 169.5619 46.0457 37.6825 -80.4811 156.0027 166.2264 48.0628 -75.4534 -178.7548 -56.3478 54.9873 65.3039 -172.289 -60.9539 -64.4769 57.9301 169.2653 8.1511 -172.6654 179.6141 -1.2024 171.8541 -8.1121 1.7365 -178.2297 11.1049 -105.2376 128.1266 -115.4776 -179.6085 0.6877 0.1032 -179.6006 179.9701 0.9188 0.2718 -178.7795 178.0255 -1.0336 -1.0298 179.911 -0.4353 -178.5607 -179.5103 2.3643 35.1923 159.7698 -81.8204 -146.6024 -22.0249 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 44 16 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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 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.180936 -0.631941 -0.678578 0.433764 -0.527887 -0.211926 -0.477767 -0.212572 -0.023357 0.045596 0.131250 0.079317 -0.021444 0.045746 0.079098 0.130784 0.128756 0.112401 0.019617 0.003498 0.065461 0.002414 0.007968 -0.009616 -0.044490 0.283776 0.018235 0.075869 0.291072 0.071398 0.002008 -0.045793 0.007113 -0.009938 0.068143 0.003200 0.019348 0.004103 0.131564 0.110269 -0.081149 0.202489 0.093395 0.105468 0.092291 -0.062415 -0.012895 -0.016226 -0.030765 0.068919 -0.039086 -0.029231 0.043021 -0.014412 -0.037999 -0.027683 0.063302 -0.008851 -0.027211 -0.010343 -0.028793 0.073240 -0.041669 -0.032353 -0.004207 -0.031863 0.066976 0.070655 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2718 1.5229 5.9314 8.0804 -257.0446 -213.0486 -290.8160 15.4215 15.0645 -1.6471 -3.4082 40.5878 -37.1796 15.4215 15.0645 -1.6471 -34.4791 -13.5913 19.0430 80.7779 51.5263 119.4081 60.6119 -9.3837 -16.6265 -41.5573 -20743.3496 -6302.0348 -2702.3479 332.5400 43.0804 121.9755 71.2710 91.6461 -24.9457 -4404.7411 -4214.3989 -1628.5119 -73.9300 -94.5786 -16.5686 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.000000477 0.000000173 0.000000279 0.000000280 -0.000000452 0.000000239 0.000001176 -0.000001804 0.000000065 -0.000001442 0.000000317 0.000000143 0.000000493 -0.000000112 -0.000000161 0.000001282 0.000001383 0.000000008 -0.000000028 0.000000219 -0.000000940 0.000000967 0.000000668 0.000000542 -0.000000569 -0.000000220 0.000000499 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2391,.0946,-.2391;-4.598,-.4893,.1113;-2.0038,.0281,2.1831;-2.7642,.0564,-2.4448;-1.7311,.3394,-3.5304;-1.4607,-1.8089,-.3175;-.1781,.6166,-.5438;-2.4198,2.1448,-.1234;-3.5063,-1.5315,-2.9084;-3.8153,-1.4588,-3.9593;-4.338,-1.7353,-2.222;-2.7114,-2.2785,-2.7924;-4.1455,1.1743,-2.8035;-4.4084,1.051,-3.8623;-3.7673,2.1868,-2.6159;-4.9683,.932,-2.1186;-2.0128,-2.9229,.1873;-3.0158,-2.7978,.6006;-1.3382,-4.143,.1695;-1.8188,-5.0311,.5826;-.0546,-4.1969,-.3742;.4995,-5.1377,-.4021;.5247,-3.0231,-.8671;1.5382,-3.0198,-1.2702;-.2003,-1.8344,-.8236;.3284,-.5202,-1.361;1.4277,-.5357,-1.4099;-.0573,-.38,-2.3828;-.2953,1.9051,-1.282;-.6424,1.6665,-2.2989;.6712,2.4225,-1.3685;-1.3195,2.7857,-.6006;-1.1858,4.165,-.469;-.2922,4.6595,-.8542;-2.2013,4.895,.1593;-2.1138,5.9781,.2694;-3.3131,4.2168,.6576;-4.1187,4.7451,1.1696;-3.385,2.8321,.5048;-4.2153,2.23,.8799;2.0464,1.1853,.5667;.5993,.789,.7358;.0646,1.5478,1.3173;.4759,-.1362,1.3043;3.1005,.2358,.5306;2.8901,-1.1721,.7514;1.8909,-1.5271,.9952;3.9127,-2.0715,.6848;3.7195,-3.1321,.8658;5.2577,-1.6599,.397;6.3228,-2.5732,.3113;6.1227,-3.6375,.4579;7.6196,-2.1321,.047;8.4363,-2.8547,-.0172;7.8813,-.7733,-.1311;8.8995,-.4323,-.3339;6.8478,.1767,-.0505;7.0894,1.5837,-.2182;8.1119,1.9151,-.4156;6.0742,2.4887,-.1285;6.2709,3.5568,-.2506;4.7228,2.0711,.1268;3.6662,2.9894,.239;3.8766,4.0583,.1545;2.3656,2.5485,.4585;1.5647,3.2839,.5633;4.4429,.6789,.2891;5.513,-.2663,.2111; Gaussian 16 GINC-GATCHAN52 IROCA Ru2c ES64L-G16RevA.03 RB3LYP Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2973;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5167,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6212,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7082,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3516,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2886,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2777,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; Ru2c 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 15 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 30 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4552 2.4344 2.2677 2.058 2.1478 2.0613 1.5251 1.813 1.8129 1.3418 1.3585 1.4889 1.4895 1.5071 1.3599 1.3411 1.0978 1.0975 1.097 1.0979 1.097 1.0976 3.1837 1.092 1.3942 1.091 1.3951 1.0922 1.3987 1.0907 1.393 1.5151 1.1004 1.1012 1.1007 1.0997 1.5129 1.392 1.0915 1.3997 1.0921 1.3944 1.091 1.395 1.0921 1.5099 1.4191 1.4042 1.0954 1.093 1.4405 1.4341 1.0881 1.3635 1.0931 1.4357 1.4057 1.4289 1.0928 1.395 1.0924 1.3952 1.0928 1.406 1.4375 1.4305 1.0928 1.363 1.0928 1.4373 1.4043 1.4293 1.0927 1.3908 1.0923 1.4299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 13 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 15 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 6 7 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 30 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 86.8145 84.9704 98.5602 98.2978 88.6279 93.1554 88.8451 92.0011 95.0628 92.9257 81.7468 162.7843 81.3934 122.1677 110.9941 111.0051 104.9383 105.1241 100.23 126.7246 112.4861 120.4158 102.6372 101.8312 113.7231 114.5325 112.2008 111.248 112.2197 126.8013 120.3429 107.5824 108.236 105.8309 113.4332 110.5067 110.8826 107.6991 105.8227 108.156 110.5538 113.4158 110.8272 101.8035 115.1561 121.5118 123.3315 119.6308 118.9434 121.4251 120.664 119.081 120.2482 121.1751 119.3088 119.5095 120.6982 116.0821 123.1952 110.4199 112.0223 107.0326 110.6141 108.5035 108.0929 107.1708 112.1328 109.486 107.8483 109.1968 110.8861 111.4742 115.5595 120.7672 123.6679 119.6101 119.3123 121.0774 120.2849 119.0266 120.6821 121.391 119.0004 119.6063 121.5268 115.1876 123.2856 122.6234 118.7669 118.6041 115.4252 106.153 106.6529 110.2107 112.8737 104.7782 122.79 119.5263 117.6744 119.1655 121.8501 118.9759 119.9584 121.5501 118.4865 122.3949 118.2347 119.3647 119.0678 120.6912 120.2407 119.7979 120.4346 119.7671 120.1585 120.8499 118.9914 122.0793 119.1505 118.7698 118.3679 121.1363 120.4951 120.4957 121.2697 118.2346 122.1109 119.1658 118.7185 119.2536 120.5906 120.1556 122.1727 118.6536 119.169 120.2233 120.3631 119.4135 119.5067 120.2569 120.2362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A142 A143 A144 A145 2 3 2 3 1 1 1 1 7 4 7 4 3 2 3 2 -1 -1 -2 -2 179.9699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7849 180.3086 180.5977 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 2 2 2 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 4 14 16 13 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 31 32 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 15 15 15 30 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 30 30 30 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 30 30 30 29 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 15 15 15 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 57 -179.5611 -54.9826 55.5729 -81.1404 43.4381 153.9936 0.7479 125.3264 -124.1181 82.3583 -153.0632 -42.5078 -21.9028 165.1544 64.6679 -108.2749 -107.1157 79.9415 158.0567 -14.8861 146.3062 -26.6366 119.5361 -121.6661 -1.8972 -59.9105 58.8873 178.6562 31.3829 150.1808 -90.0503 -152.112 -33.3142 86.4547 -165.0379 24.1689 108.3508 -62.4425 -79.6989 109.5079 26.745 -144.0482 14.9836 -155.8096 175.262 52.3306 -66.5852 -50.9031 -173.8345 67.2497 57.9139 -65.0174 176.0667 -175.3284 66.4109 -52.3956 50.6815 -67.5792 173.6143 -57.9885 -176.2492 64.9443 5.6374 -174.6287 178.0732 -2.1929 175.5015 -6.245 2.0584 -179.6881 -42.6736 -166.4416 75.2458 -152.1429 84.0891 -34.2234 79.7939 -43.9741 -162.2867 -72.2746 169.5619 46.0457 37.6825 -80.4811 156.0027 166.2264 48.0628 -75.4534 -178.7548 -56.3478 54.9873 65.3039 -172.289 -60.9539 -64.4769 57.9301 169.2653 8.1511 -172.6654 179.6141 -1.2024 171.8541 -8.1121 1.7365 -178.2297 11.1049 -105.2376 128.1266 -115.4776 -179.6085 0.6877 0.1032 -179.6006 179.9701 0.9188 0.2718 -178.7795 178.0255 -1.0336 -1.0298 179.911 -0.4353 -178.5607 -179.5103 2.3643 35.1923 159.7698 -81.8204 -146.6024 -22.0249 96.3849 100.359 -138.7262 -18.1488 -38.9039 141.9391 78.1479 -101.0091 -163.1517 17.6913 179.6772 -0.1892 -1.2079 178.9257 -179.8797 1.0349 0.2559 -178.8295 178.9127 -0.5341 -0.169 -179.6157 -0.857 179.1064 179.6862 -0.3504 -94.0392 145.7454 28.9811 86.832 -33.3835 -150.1478 -4.7611 176.3782 174.3691 -4.4916 -176.966 3.8243 3.8696 -175.34 -2.4669 178.6056 176.4137 -2.5138 1.9169 -178.2136 -177.0016 2.8678 179.503 0.3276 0.5736 -178.6019 -179.3707 1.5093 1.4421 -177.6779 0.6635 -179.142 179.7738 -0.0316 178.761 -1.0962 -0.3863 179.7564 -179.9502 0.2736 0.2466 -179.5296 179.7527 -0.0889 -0.0235 -179.8652 179.4548 -0.3302 -0.3887 179.8264 0.0831 -179.6199 179.8688 0.1659 0.5639 -179.5789 -179.2282 0.629 179.5514 -0.482 -0.1452 179.8213 179.1975 0.0024 -0.8352 179.9697 -1.5128 178.6337 177.6856 -2.1678 -179.346 0.7833 1.4315 -178.4393 -0.4992 178.7065 179.6487 -1.1457 -1.1112 179.0327 178.7594 -1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00260 0.00267 0.00445 0.00476 0.00657 0.00789 0.00886 0.01023 0.01115 0.01172 0.01249 0.01485 0.01541 0.01557 0.01644 0.01653 0.01713 0.01729 0.01774 0.01808 0.01834 0.01887 0.02013 0.02041 0.02065 0.02100 0.02204 0.02273 0.02324 0.02341 0.02354 0.02435 0.02478 0.02503 0.02520 0.02526 0.02534 0.02555 0.02586 0.02604 0.02624 0.02657 0.02687 0.02704 0.02799 0.02814 0.02831 0.02889 0.03014 0.03024 0.03209 0.03455 0.03534 0.03691 0.03892 0.04017 0.04159 0.04275 0.04360 0.04390 0.04510 0.04792 0.05183 0.05381 0.05555 0.05974 0.06119 0.06351 0.06632 0.06790 0.07246 0.07606 0.08051 0.08465 0.08586 0.08813 0.09097 0.09401 0.09830 0.10298 0.10613 0.10628 0.10896 0.10983 0.11253 0.11337 0.11363 0.11441 0.11471 0.11485 0.11911 0.11984 0.12002 0.12012 0.12082 0.12217 0.12231 0.12358 0.12758 0.12778 0.12856 0.13915 0.14286 0.14689 0.14803 0.15428 0.16104 0.16802 0.17286 0.17597 0.18271 0.18340 0.18746 0.19142 0.19303 0.19396 0.19640 0.19672 0.19733 0.19878 0.20041 0.20128 0.20157 0.20317 0.20679 0.20745 0.20863 0.21105 0.23958 0.24850 0.25270 0.25439 0.26461 0.27236 0.27489 0.27734 0.27860 0.28473 0.29195 0.30721 0.30962 0.31105 0.31482 0.32904 0.33333 0.33823 0.33922 0.34170 0.34627 0.34734 0.34899 0.34907 0.34995 0.35130 0.35392 0.35642 0.35693 0.35699 0.35780 0.35848 0.35868 0.35892 0.35939 0.35955 0.35976 0.36123 0.36170 0.36201 0.36325 0.36348 0.36373 0.36814 0.38046 0.38801 0.38858 0.39007 0.39461 0.40445 0.41889 0.43035 0.43088 0.44437 0.44545 0.45175 0.45736 0.46716 0.47118 0.47302 0.49175 0.49181 0.49243 0.50268 0.51353 0.52743 0.54129 0.54208 0.54263 Angle between quadratic step and forces= 66.53 degrees. 1 2 0.00010604 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 4.63960 4.60043 4.28535 3.88912 4.05884 3.89537 2.88197 3.42607 3.42582 2.53570 2.56729 2.81357 2.81483 2.84807 2.56980 2.53438 2.07456 2.07405 2.07298 2.07468 2.07306 2.07422 6.01636 2.06366 2.63465 2.06173 2.63629 2.06399 2.64315 2.06116 2.63246 2.86310 2.07949 2.08088 2.08001 2.07817 2.85889 2.63052 2.06269 2.64496 2.06384 2.63502 2.06172 2.63610 2.06372 2.85324 2.68169 2.65353 2.07000 2.06541 2.72224 2.71007 2.05621 2.57671 2.06574 2.71307 2.65637 2.70019 2.06516 2.63620 2.06442 2.63649 2.06510 2.65704 2.71641 2.70329 2.06517 2.57571 2.06516 2.71612 2.65379 2.70099 2.06495 2.62821 2.06424 2.70221 1.51520 1.48301 1.72020 1.71562 1.54685 1.62587 1.55064 1.60572 1.65916 1.62186 1.42675 2.84112 1.42058 2.13223 1.93721 1.93741 1.83152 1.83476 1.74934 2.21176 1.96325 2.10165 1.79136 1.77729 1.98484 1.99897 1.95827 1.94164 1.95860 2.21310 2.10038 1.87767 1.88907 1.84710 1.97978 1.92871 1.93527 1.87970 1.84695 1.88768 1.92953 1.97948 1.93430 1.77681 2.00985 2.12078 2.15254 2.08795 2.07595 2.11927 2.10598 2.07835 2.09873 2.11490 2.08233 2.08583 2.10658 2.02601 2.15016 1.92719 1.95516 1.86807 1.93058 1.89374 1.88658 1.87048 1.95709 1.91089 1.88231 1.90584 1.93533 1.94559 2.01689 2.10778 2.15841 2.08759 2.08239 2.11320 2.09937 2.07741 2.10630 2.11867 2.07695 2.08752 2.12104 2.01040 2.15174 2.14018 2.07287 2.07003 2.01455 1.85272 1.86144 1.92354 1.97002 1.82872 2.14309 2.08613 2.05380 2.07983 2.12669 2.07652 2.09367 2.12145 2.06798 2.13619 2.06358 2.08331 2.07813 2.10646 2.09860 2.09087 2.10198 2.09033 2.09716 2.10923 2.07679 2.13069 2.07957 2.07292 2.06591 2.11423 2.10304 2.10305 2.11656 2.06358 2.13124 2.07984 2.07203 2.08137 2.10470 2.09711 2.13232 2.07090 2.07989 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-0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 4.63959 4.60046 4.28538 3.88912 4.05889 3.89537 2.88194 3.42606 3.42591 2.53569 2.56729 2.81360 2.81478 2.84805 2.56979 2.53438 2.07456 2.07405 2.07298 2.07467 2.07307 2.07420 6.01692 2.06366 2.63465 2.06173 2.63628 2.06399 2.64315 2.06116 2.63246 2.86308 2.07949 2.08088 2.07999 2.07818 2.85891 2.63052 2.06269 2.64496 2.06384 2.63502 2.06172 2.63610 2.06372 2.85324 2.68169 2.65353 2.07000 2.06541 2.72224 2.71007 2.05621 2.57671 2.06574 2.71307 2.65637 2.70020 2.06516 2.63620 2.06442 2.63649 2.06510 2.65704 2.71641 2.70329 2.06517 2.57572 2.06516 2.71612 2.65380 2.70099 2.06495 2.62821 2.06424 2.70221 1.51522 1.48299 1.72024 1.71559 1.54683 1.62584 1.55064 1.60571 1.65919 1.62189 1.42674 2.84111 1.42059 2.13221 1.93714 1.93748 1.83157 1.83473 1.74935 2.21175 1.96326 2.10165 1.79133 1.77729 1.98486 1.99898 1.95829 1.94163 1.95860 2.21312 2.10037 1.87771 1.88907 1.84711 1.97974 1.92871 1.93526 1.87966 1.84685 1.88770 1.92948 1.97959 1.93433 1.77687 2.00986 2.12078 2.15254 2.08795 2.07595 2.11927 2.10599 2.07836 2.09872 2.11490 2.08233 2.08584 2.10658 2.02601 2.15017 1.92718 1.95515 1.86806 1.93058 1.89377 1.88658 1.87054 1.95709 1.91092 1.88228 1.90581 1.93530 1.94563 2.01690 2.10780 2.15840 2.08759 2.08239 2.11320 2.09937 2.07740 2.10631 2.11868 2.07695 2.08751 2.12104 2.01041 2.15173 2.14019 2.07287 2.07003 2.01456 1.85272 1.86147 1.92352 1.97001 1.82872 2.14309 2.08613 2.05380 2.07982 2.12669 2.07652 2.09367 2.12145 2.06798 2.13619 2.06358 2.08331 2.07813 2.10646 2.09860 2.09087 2.10198 2.09033 2.09716 2.10923 2.07679 2.13069 2.07957 2.07293 2.06591 2.11423 2.10304 2.10305 2.11655 2.06358 2.13124 2.07984 2.07203 2.08137 2.10470 2.09711 2.13232 2.07090 2.07989 2.09829 2.10073 2.08416 2.08579 2.09888 2.09852 3.14106 2.99821 3.14701 3.15207 -3.13407 -0.95978 0.96978 -1.41626 0.75802 2.68759 0.01295 2.18723 -2.16639 1.43733 -2.67158 -0.74202 -0.38233 2.88246 1.12862 -1.88976 -1.86956 1.39524 2.75854 -0.25984 2.55342 -0.46497 2.08632 -2.12345 -0.03310 -1.04557 1.02784 3.11819 0.54778 2.62119 -1.57165 -2.65482 -0.58142 1.50894 -2.88047 0.42176 1.89104 -1.08991 -1.39104 1.91119 0.46682 -2.51414 0.26151 -2.71945 3.05881 0.91328 -1.16219 -0.88856 -3.03408 1.17363 1.01064 -1.13489 3.07282 -3.06023 1.15904 -0.91452 0.88438 -1.17954 3.03009 -1.01231 -3.07623 1.13339 0.09843 -3.04781 3.10797 -0.03827 3.06305 -0.10899 0.03593 -3.13611 -0.74485 -2.90499 1.31326 -2.65543 1.46761 -0.59733 1.39263 -0.76752 -2.83245 -1.26147 2.95937 0.80361 0.65761 -1.40474 2.72269 2.90114 0.83880 -1.31696 -3.11988 -0.98349 0.95968 1.13976 -3.00704 -1.06387 -1.12535 1.01103 2.95420 0.14224 -3.01364 3.13488 -0.02099 2.99948 -0.14153 0.03031 -3.11070 0.19386 -1.83658 2.23626 -2.01536 -3.13477 0.01199 0.00179 -3.13463 3.14108 0.01604 0.00475 -3.12029 3.10712 -0.01804 -0.01799 3.14004 -0.00760 -3.11651 -3.13304 0.04123 0.61426 2.78853 -1.42799 -2.55862 -0.38435 1.68232 1.75147 -2.42133 -0.31693 -0.67897 2.47737 1.36404 -1.76281 -2.84751 0.30882 3.13596 -0.00330 -0.02111 3.12281 -3.13949 0.01806 0.00447 -3.12117 3.12262 -0.00932 -0.00295 -3.13489 -0.01496 3.12600 3.13611 -0.00611 -1.64129 2.54375 0.50585 1.51551 -0.58263 -2.62053 -0.08309 3.07839 3.04332 -0.07839 -3.08866 0.06673 0.06753 -3.06027 -0.04307 3.11725 3.07898 -0.04389 0.03346 -3.11041 -3.08926 0.05006 3.13292 0.00572 0.01002 -3.11718 -3.13061 0.02634 0.02517 -3.10106 0.01159 -3.12661 3.13765 -0.00055 3.11996 -0.01914 -0.00675 3.13734 -3.14072 0.00478 0.00430 -3.13338 3.13727 -0.00155 -0.00041 -3.13924 3.13208 -0.00576 -0.00678 3.13856 0.00144 -3.13496 3.13930 0.00289 0.00984 -3.13424 -3.12812 0.01098 3.13376 -0.00841 -0.00253 3.13848 3.12759 0.00005 -0.01457 3.14107 -0.02640 3.11775 3.10120 -0.03783 -3.13018 0.01366 0.02498 -3.11436 -0.00871 3.11903 3.13546 -0.01999 -0.01939 3.12471 3.11994 -0.01914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000001 0.000533 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.797446e-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 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 15 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 30 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4552 2.4344 2.2677 2.058 2.1478 2.0613 1.5251 1.813 1.8129 1.3418 1.3585 1.4889 1.4895 1.5071 1.3599 1.3411 1.0978 1.0975 1.097 1.0979 1.097 1.0976 3.1837 1.092 1.3942 1.091 1.3951 1.0922 1.3987 1.0907 1.393 1.5151 1.1004 1.1012 1.1007 1.0997 1.5129 1.392 1.0915 1.3997 1.0921 1.3944 1.091 1.395 1.0921 1.5099 1.4191 1.4042 1.0954 1.093 1.4405 1.4341 1.0881 1.3635 1.0931 1.4357 1.4057 1.4289 1.0928 1.395 1.0924 1.3952 1.0928 1.406 1.4375 1.4305 1.0928 1.363 1.0928 1.4373 1.4043 1.4293 1.0927 1.3908 1.0923 1.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 13 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 15 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 6 7 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 30 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 86.8145 84.9704 98.5602 98.2978 88.6279 93.1554 88.8451 92.0011 95.0628 92.9257 81.7468 162.7843 81.3934 122.1677 110.9941 111.0051 104.9383 105.1241 100.23 126.7246 112.4861 120.4158 102.6372 101.8312 113.7231 114.5325 112.2008 111.248 112.2197 126.8013 120.3429 107.5824 108.236 105.8309 113.4332 110.5067 110.8826 107.6991 105.8227 108.156 110.5538 113.4158 110.8272 101.8035 115.1561 121.5118 123.3315 119.6308 118.9434 121.4251 120.664 119.081 120.2482 121.1751 119.3088 119.5095 120.6982 116.0821 123.1952 110.4199 112.0223 107.0326 110.6141 108.5035 108.0929 107.1708 112.1328 109.486 107.8483 109.1968 110.8861 111.4742 115.5595 120.7672 123.6679 119.6101 119.3123 121.0774 120.2849 119.0266 120.6821 121.391 119.0004 119.6063 121.5268 115.1876 123.2856 122.6234 118.7669 118.6041 115.4252 106.153 106.6529 110.2107 112.8737 104.7782 122.79 119.5263 117.6744 119.1655 121.8501 118.9759 119.9584 121.5501 118.4865 122.3949 118.2347 119.3647 119.0678 120.6912 120.2407 119.7979 120.4346 119.7671 120.1585 120.8499 118.9914 122.0793 119.1505 118.7698 118.3679 121.1363 120.4951 120.4957 121.2697 118.2346 122.1109 119.1658 118.7185 119.2536 120.5906 120.1556 122.1727 118.6536 119.169 120.2233 120.3631 119.4135 119.5067 120.2569 120.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A142 A143 A144 2 3 2 1 1 1 7 4 7 3 2 3 -1 -1 -2 179.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7849 180.3086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 2 2 2 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 4 14 16 13 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 31 32 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 15 15 15 30 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 30 30 30 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 30 30 30 29 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 15 15 15 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 -179.5611 -54.9826 55.5729 -81.1404 43.4381 153.9936 0.7479 125.3264 -124.1181 82.3583 -153.0632 -42.5078 -21.9028 165.1544 64.6679 -108.2749 -107.1157 79.9415 158.0567 -14.8861 146.3062 -26.6366 119.5361 -121.6661 -1.8972 -59.9105 58.8873 178.6562 31.3829 150.1808 -90.0503 -152.112 -33.3142 86.4547 -165.0379 24.1689 108.3508 -62.4425 -79.6989 109.5079 26.745 -144.0482 14.9836 -155.8096 175.262 52.3306 -66.5852 -50.9031 -173.8345 67.2497 57.9139 -65.0174 176.0667 -175.3284 66.4109 -52.3956 50.6815 -67.5792 173.6143 -57.9885 -176.2492 64.9443 5.6374 -174.6287 178.0732 -2.1929 175.5015 -6.245 2.0584 -179.6881 -42.6736 -166.4416 75.2458 -152.1429 84.0891 -34.2234 79.7939 -43.9741 -162.2867 -72.2746 169.5619 46.0457 37.6825 -80.4811 156.0027 166.2264 48.0628 -75.4534 -178.7548 -56.3478 54.9873 65.3039 -172.289 -60.9539 -64.4769 57.9301 169.2653 8.1511 -172.6654 179.6141 -1.2024 171.8541 -8.1121 1.7365 -178.2297 11.1049 -105.2376 128.1266 -115.4776 -179.6085 0.6877 0.1032 -179.6006 179.9701 0.9188 0.2718 -178.7795 178.0255 -1.0336 -1.0298 179.911 -0.4353 -178.5607 -179.5103 2.3643 35.1923 159.7698 -81.8204 -146.6024 -22.0249 96.3849 100.359 -138.7262 -18.1488 -38.9039 141.9391 78.1479 -101.0091 -163.1517 17.6913 179.6772 -0.1892 -1.2079 178.9257 -179.8797 1.0349 0.2559 -178.8295 178.9127 -0.5341 -0.169 -179.6157 -0.857 179.1064 179.6862 -0.3504 -94.0392 145.7454 28.9811 86.832 -33.3835 -150.1478 -4.7611 176.3782 174.3691 -4.4916 -176.966 3.8243 3.8696 -175.34 -2.4669 178.6056 176.4137 -2.5138 1.9169 -178.2136 -177.0016 2.8678 179.503 0.3276 0.5736 -178.6019 -179.3707 1.5093 1.4421 -177.6779 0.6635 -179.142 179.7738 -0.0316 178.761 -1.0962 -0.3863 179.7564 -179.9502 0.2736 0.2466 -179.5296 179.7527 -0.0889 -0.0235 -179.8652 179.4548 -0.3302 -0.3887 179.8264 0.0831 -179.6199 179.8688 0.1659 0.5639 -179.5789 -179.2282 0.629 179.5514 -0.482 -0.1452 179.8213 179.1975 0.0024 -0.8352 179.9697 -1.5128 178.6337 177.6856 -2.1678 -179.346 0.7833 1.4315 -178.4393 -0.4992 178.7065 179.6487 -1.1457 -1.1112 179.0327 178.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1457204 0.0536396 0.0451651 1 -2850.74783436 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111 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 44. Estimated number of processors is: 7 CalDSu exits because no D1Ps are significant. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 44. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 207 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 207 vectors produced by pass 0 Test12= 9.04D-14 1.00D-09 XBig12= 9.54D+02 1.44D+01. Estimated number of processors is: 7 AX will form 3 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 207 vectors produced by pass 1 Test12= 9.04D-14 1.00D-09 XBig12= 2.09D+02 2.53D+00. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 206 vectors produced by pass 2 Test12= 9.04D-14 1.00D-09 XBig12= 2.58D+00 1.85D-01. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 204 vectors produced by pass 3 Test12= 9.04D-14 1.00D-09 XBig12= 1.43D-02 9.24D-03. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 204 vectors produced by pass 4 Test12= 9.04D-14 1.00D-09 XBig12= 4.09D-05 5.57D-04. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 204 vectors produced by pass 5 Test12= 9.04D-14 1.00D-09 XBig12= 5.98D-08 1.61D-05. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 111 vectors produced by pass 6 Test12= 9.04D-14 1.00D-09 XBig12= 7.00D-11 4.88D-07. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 60 vectors produced by pass 7 Test12= 9.04D-14 1.00D-09 XBig12= 7.91D-14 1.70D-08. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 38 vectors produced by pass 8 Test12= 9.04D-14 1.00D-09 XBig12= 2.16D-15 2.16D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 24 vectors produced by pass 9 Test12= 9.04D-14 1.00D-09 XBig12= 1.81D-15 2.17D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 12 vectors produced by pass 10 Test12= 9.04D-14 1.00D-09 XBig12= 1.32D-15 1.75D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 7 vectors produced by pass 11 Test12= 9.04D-14 1.00D-09 XBig12= 1.64D-15 1.77D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 6 vectors produced by pass 12 Test12= 9.04D-14 1.00D-09 XBig12= 1.86D-15 1.88D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 5 vectors produced by pass 13 Test12= 9.04D-14 1.00D-09 XBig12= 1.18D-15 1.47D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 4 vectors produced by pass 14 Test12= 9.04D-14 1.00D-09 XBig12= 1.39D-15 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1499 with 207 vectors. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 483.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.24115 0.24431 0.25285 0.25794 0.26249 0.26537 0.26831 0.26935 0.27109 0.27933 0.28558 0.28688 0.29128 0.29147 0.29337 0.29689 0.29883 0.30354 0.30796 0.31617 0.31883 0.32109 0.32337 0.32793 0.33073 0.33286 0.33835 0.34282 0.34656 0.35368 0.35868 0.36326 0.36563 0.37053 0.37295 0.37721 0.38068 0.38960 0.39105 0.39348 0.39746 0.40109 0.40500 0.41246 0.41893 0.42141 0.42540 0.42995 0.43131 0.43416 0.43593 0.43940 0.44358 0.44503 0.44729 0.45080 0.45488 0.45954 0.46222 0.46310 0.46662 0.46680 0.46992 0.47240 0.47751 0.48179 0.48903 0.48955 0.49336 0.49916 0.50242 0.50389 0.51622 0.52126 0.52467 0.52621 0.52937 0.53186 0.53978 0.54484 0.54714 0.54956 0.55293 0.56133 0.56330 0.56428 0.56959 0.57318 0.58063 0.58461 0.58709 0.59261 0.59554 0.59684 0.60306 0.60488 0.60946 0.62331 0.62484 0.62579 0.62827 0.63210 0.63551 0.63792 0.63842 0.64297 0.64569 0.64721 0.65022 0.65449 0.65550 0.65795 0.66130 0.66784 0.67060 0.67606 0.67750 0.67844 0.68179 0.68546 0.69307 0.69490 0.69707 0.70105 0.70757 0.70877 0.71134 0.71407 0.71638 0.71976 0.72420 0.72742 0.72914 0.73284 0.73769 0.73853 0.74090 0.74525 0.74652 0.74839 0.75244 0.75806 0.75836 0.76149 0.76436 0.77015 0.77930 0.78065 0.78338 0.78699 0.79249 0.79621 0.79773 0.80542 0.81082 0.81394 0.82274 0.82617 0.83041 0.83513 0.83915 0.84355 0.85272 0.85644 0.85879 0.86335 0.87209 0.87622 0.88172 0.89179 0.89958 0.90951 0.91982 0.92457 0.93777 0.94299 0.94776 0.96400 0.96955 0.97654 0.98444 0.99181 1.00265 1.00759 1.01380 1.01726 1.01963 1.02727 1.03142 1.04916 1.05618 1.05982 1.07066 1.07206 1.08025 1.08517 1.08656 1.09515 1.10404 1.10927 1.11298 1.11896 1.12393 1.12741 1.13355 1.14217 1.14669 1.16258 1.16485 1.17053 1.17742 1.17964 1.18315 1.18466 1.19300 1.19433 1.19729 1.19910 1.20402 1.20481 1.21373 1.22233 1.22463 1.22880 1.23239 1.23510 1.23729 1.23883 1.24357 1.24473 1.25162 1.25578 1.25658 1.26269 1.26823 1.27568 1.27793 1.28218 1.28383 1.28426 1.29882 1.30510 1.31739 1.32153 1.32368 1.32864 1.33380 1.33505 1.33952 1.34845 1.35845 1.36158 1.36647 1.37379 1.37446 1.38167 1.39140 1.39474 1.40480 1.41439 1.43550 1.44845 1.45405 1.47536 1.48072 1.49342 1.50152 1.50773 1.51206 1.51993 1.52106 1.53601 1.54692 1.57714 1.57915 1.58419 1.60211 1.60782 1.61250 1.63208 1.63399 1.64037 1.64689 1.65373 1.65629 1.65926 1.66727 1.66738 1.67360 1.67841 1.68468 1.68990 1.69714 1.69957 1.70544 1.70766 1.70932 1.71412 1.71729 1.72288 1.72937 1.73081 1.73378 1.73608 1.74077 1.74448 1.74729 1.75012 1.75061 1.75170 1.75656 1.75870 1.76158 1.76491 1.76933 1.77021 1.77362 1.77672 1.78432 1.78928 1.79003 1.79792 1.80184 1.81109 1.81323 1.82120 1.82743 1.83550 1.83987 1.84478 1.85329 1.86292 1.86889 1.87610 1.88191 1.89053 1.89310 1.89937 1.90828 1.91570 1.92383 1.92654 1.93319 1.93839 1.93932 1.94398 1.94744 1.95873 1.96197 1.96538 1.96772 1.97128 1.97451 1.97864 1.98313 1.98593 1.98791 1.99022 1.99683 2.00561 2.01214 2.01339 2.01703 2.02034 2.02996 2.03231 2.03456 2.04588 2.05112 2.05662 2.06138 2.06643 2.07159 2.07776 2.07930 2.08754 2.09169 2.09559 2.10300 2.10429 2.11067 2.12010 2.12227 2.12535 2.13639 2.14084 2.14464 2.16045 2.16569 2.17393 2.17536 2.17825 2.18359 2.18857 2.20321 2.21088 2.21166 2.21536 2.22779 2.23018 2.24781 2.25766 2.26157 2.27553 2.27877 2.29062 2.29610 2.29701 2.30354 2.30747 2.32321 2.33029 2.34325 2.34702 2.35983 2.36523 2.37385 2.37716 2.38390 2.39472 2.39858 2.40316 2.40761 2.41251 2.41860 2.42253 2.42385 2.43128 2.43852 2.44416 2.44575 2.46272 2.48207 2.48718 2.49466 2.50372 2.50794 2.51279 2.52356 2.54407 2.57303 2.57755 2.58710 2.59156 2.59828 2.60005 2.61077 2.61443 2.61907 2.62724 2.63429 2.65045 2.66527 2.67280 2.68244 2.68978 2.69517 2.69810 2.69994 2.70425 2.70945 2.71877 2.72160 2.72532 2.73539 2.74311 2.74997 2.75788 2.76258 2.76713 2.76833 2.77280 2.78190 2.79176 2.79558 2.80782 2.80884 2.82636 2.83135 2.86648 2.88806 2.89259 2.89997 2.90298 2.90520 2.91047 2.92403 2.92942 2.93455 2.96710 2.96872 2.97511 2.98422 2.98488 3.00420 3.01278 3.02447 3.03117 3.03539 3.06738 3.07104 3.08092 3.08727 3.11063 3.11815 3.14400 3.17794 3.18911 3.19346 3.32128 3.32591 3.33706 3.36827 3.47661 3.56981 3.61053 3.61357 3.64445 45.32900 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 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.180937 -0.631941 -0.678578 0.433765 -0.527887 -0.211928 -0.477768 -0.212571 -0.023357 0.045596 0.131250 0.079317 -0.021444 0.045746 0.079098 0.130784 0.128754 0.112402 0.019616 0.003498 0.065462 0.002414 0.007969 -0.009617 -0.044489 0.283777 0.018235 0.075869 0.291071 0.071398 0.002008 -0.045795 0.007112 -0.009937 0.068142 0.003200 0.019350 0.004103 0.131566 0.110269 -0.081150 0.202489 0.093395 0.105468 0.092290 -0.062416 -0.012895 -0.016225 -0.030765 0.068919 -0.039086 -0.029231 0.043021 -0.014412 -0.037998 -0.027683 0.063302 -0.008850 -0.027211 -0.010343 -0.028793 0.073240 -0.041669 -0.032353 -0.004208 -0.031863 0.066976 0.070655 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 Ru Cl Cl S O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.180937 -0.631941 -0.678578 0.433765 -0.527887 -0.211928 -0.477768 -0.212571 0.232806 0.234184 0.241156 0.023114 0.067876 -0.001647 -0.044489 0.377881 0.364477 -0.045795 -0.002825 0.071343 0.023452 0.241835 -0.081150 0.401352 0.092290 -0.075310 -0.046989 0.068919 -0.068317 0.028609 -0.065682 0.063302 -0.036061 -0.039136 0.073240 -0.074022 -0.036071 0.066976 0.070655 -0.00000 620.854 52.923 535.353 -47.381 13.626 293.132 954.800 121.079 964.198 -124.133 39.443 541.202 -1.9165 -0.0020 -0.0010 0.0009 2.3502 4.8683 16.3851 26.2720 38.9181 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3102 26.2588 38.9179 51.1384 60.1030 61.7442 72.8870 88.5327 94.0746 99.3550 121.8972 126.4946 129.7894 133.5732 141.5035 162.0226 171.9945 190.6992 207.5224 215.2166 218.3351 221.8385 227.5584 233.8090 241.1848 254.4577 260.0609 264.4813 271.6578 276.1326 296.0122 301.9844 303.2158 313.1272 319.7955 347.3791 366.7091 375.1171 391.7942 414.0133 421.7709 429.8481 439.1042 448.9709 458.7402 469.0702 474.5811 493.2985 499.3404 517.2435 524.8188 526.0207 530.4330 534.1572 543.2386 564.5872 587.2897 607.3657 643.2235 652.1896 662.9668 664.9848 668.0038 678.3059 703.3913 707.2900 718.1406 740.9143 754.6622 762.9578 768.7215 778.2672 782.1303 785.7858 794.0485 827.8266 833.8704 834.4644 840.9937 863.1950 877.9146 893.4407 904.7946 909.2122 914.7900 918.9456 938.0776 938.4353 940.0759 941.1608 973.8625 981.1157 992.9753 994.4476 1000.2333 1001.5962 1009.2974 1015.8643 1017.9409 1022.9562 1024.8040 1025.5230 1025.9159 1041.8956 1051.7974 1058.1683 1070.0001 1073.8975 1076.2054 1100.2381 1102.5583 1120.0884 1126.9509 1127.1098 1131.6821 1160.6580 1165.2093 1166.1931 1180.9624 1193.3212 1202.7155 1223.4167 1243.4734 1244.7429 1253.0923 1262.2544 1268.6441 1275.1910 1288.9489 1297.5636 1300.0960 1309.4328 1311.2633 1321.5204 1338.7933 1342.9579 1355.2338 1368.7181 1382.0585 1383.9314 1414.9954 1415.8558 1417.0626 1430.7575 1432.5111 1436.7836 1438.8822 1449.8615 1450.8633 1456.7031 1466.6572 1469.4479 1474.6064 1476.8930 1496.2403 1501.5253 1505.1587 1511.4971 1536.2756 1555.7280 1598.6062 1619.7102 1623.8017 1641.9391 1652.1327 1659.6182 1661.7686 1666.1885 1688.7983 3041.0451 3050.3792 3051.0678 3052.7980 3100.8160 3105.0009 3126.5349 3172.7796 3174.0199 3174.7192 3176.6618 3178.5831 3180.3896 3182.7195 3183.2786 3186.1837 3187.1535 3189.2193 3190.5407 3191.5351 3191.6601 3198.0174 3203.2159 3206.9691 3208.4404 3211.4307 3218.0828 3218.4551 3230.9933 5.8286 6.1327 5.4614 5.1164 4.6774 6.0609 6.1078 6.2444 8.2836 5.9701 5.3835 9.3999 5.6248 4.4434 5.7255 11.4350 9.7216 5.0529 4.3674 2.7358 3.0000 1.3629 2.5616 3.5873 4.3447 5.0628 4.6121 3.6438 2.8509 4.6174 3.4021 11.1587 10.2992 4.4931 3.0851 4.2559 5.2055 9.4131 3.5621 5.3545 4.6814 3.3698 3.9154 3.1517 2.8037 3.5139 3.2994 3.4041 3.8671 3.8476 3.6424 3.3787 4.2199 3.9134 4.3424 3.1104 3.9155 5.2865 5.2500 4.1185 6.8276 4.8518 4.5185 6.2479 4.3276 6.9753 3.7966 3.3697 2.5637 3.1332 2.0848 1.3780 1.6052 1.5685 2.5359 1.4887 4.4038 4.4497 2.6995 3.7964 2.1805 1.9074 2.8857 1.3062 1.4247 1.2238 2.0195 2.4021 2.6288 1.3677 1.7354 1.6658 1.4501 1.5228 1.6720 3.7811 1.4205 1.7641 1.4921 1.4537 1.4793 1.3488 1.3530 7.3462 4.5967 5.0796 2.2266 2.1158 2.4467 2.1041 2.8426 1.5092 1.5713 1.9769 1.7807 1.1977 1.0979 1.0980 1.3609 1.3287 1.4642 1.3497 2.2078 1.9477 1.8127 1.5833 1.9392 3.2228 1.2006 1.7725 1.7223 1.2025 2.2109 2.7187 2.1174 1.5625 2.5830 2.4985 1.5682 1.7019 1.0599 2.2999 1.4670 1.0504 6.8479 1.0529 2.5599 2.6045 1.0514 1.3322 2.4794 1.7868 1.2923 2.1898 1.1004 4.5650 2.6510 2.6344 4.6608 4.1649 5.3718 6.2591 6.4101 6.8923 7.0019 6.1007 6.1841 6.5537 7.4570 1.0634 1.0615 1.0277 1.0279 1.1048 1.1050 1.0654 1.0873 1.0877 1.0879 1.0902 1.1094 1.1090 1.0931 1.1023 1.1093 1.1101 1.0964 1.0888 1.0891 1.0974 1.0981 1.0934 1.0922 1.0951 1.0960 1.1001 1.1001 1.0919 0.0009 0.0025 0.0049 0.0079 0.0100 0.0136 0.0191 0.0288 0.0432 0.0347 0.0471 0.0886 0.0558 0.0467 0.0675 0.1769 0.1694 0.1083 0.1108 0.0747 0.0843 0.0395 0.0782 0.1155 0.1489 0.1931 0.1838 0.1502 0.1240 0.2074 0.1756 0.5996 0.5579 0.2596 0.1859 0.3026 0.4124 0.7804 0.3222 0.5407 0.4907 0.3668 0.4448 0.3743 0.3476 0.4555 0.4378 0.4881 0.5681 0.6065 0.5911 0.5508 0.6995 0.6579 0.7550 0.5841 0.7957 1.1490 1.2798 1.0321 1.7681 1.2641 1.1880 1.6937 1.2615 2.0559 1.1536 1.0899 0.8602 1.0746 0.7258 0.4918 0.5785 0.5706 0.9421 0.6011 1.8042 1.8256 1.1249 1.6666 0.9902 0.8971 1.3919 0.6362 0.7025 0.6089 1.0471 1.2464 1.3688 0.7138 0.9697 0.9447 0.8424 0.8873 0.9856 2.2349 0.8526 1.0726 0.9109 0.8963 0.9153 0.8358 0.8390 4.6985 2.9961 3.3511 1.5020 1.4376 1.6697 1.5007 2.0360 1.1156 1.1758 1.4797 1.3437 0.9506 0.8782 0.8798 1.1183 1.1148 1.2479 1.1902 2.0114 1.7780 1.6770 1.4863 1.8389 3.0876 1.1753 1.7583 1.7152 1.2148 2.2397 2.7974 2.2360 1.6603 2.7951 2.7578 1.7648 1.9205 1.2504 2.7164 1.7356 1.2669 8.2795 1.2807 3.1226 3.2258 1.3040 1.6656 3.1424 2.2731 1.6557 2.8142 1.4514 6.0640 3.5385 3.5461 6.4811 5.9391 8.0882 9.6746 9.9582 10.9478 11.2604 9.9002 10.0617 10.7198 12.5306 5.7942 5.8193 5.6366 5.6443 6.2586 6.2765 6.1360 6.4489 6.4563 6.4601 6.4816 6.6041 6.6091 6.5241 6.5812 6.6349 6.6437 6.5704 6.5302 6.5358 6.5863 6.6171 6.6102 6.6184 6.6420 6.6595 6.7122 6.7141 6.7159 0.2715 0.2847 0.7446 2.5355 2.4738 0.1291 0.1148 0.2594 0.4470 0.6921 3.9839 7.9033 4.4805 0.7594 1.6111 3.0372 3.7350 0.3777 0.4036 2.2999 0.4290 1.6654 25.3705 2.2124 8.0724 0.7481 16.6378 15.6586 0.5568 0.0983 2.2689 9.8633 5.9357 3.9845 0.8510 5.1427 20.6099 4.6796 0.6707 0.3505 54.1542 9.0447 0.7374 0.2349 1.7279 5.2740 14.8621 0.9603 7.5780 1.1499 6.6435 1.5947 6.9511 0.4339 11.0330 2.5844 14.5953 0.8974 2.6504 2.9698 5.1846 25.7344 15.9383 2.7604 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