Gaussian 16 GINC-NODE1054 RRABBAN Checking optimization ES64L-G16RevC.02 28-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 102 C1[X(H5Mo7S24)] C1[X(H5Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 -1 1 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.136,.032,.03;-.916,-1.486,1.769;-2.018,-3.125,-1.675;2.02,.005,1.728;3.765,-.148,-1.637;-.841,1.68,1.749;-1.975,3.189,-1.494;1.069,1.735,-1.591;2.014,3.322,1.268;-1.711,.031,-1.668;-3.721,.091,1.732;.938,-1.692,-1.639;1.69,-3.21,1.615;-2.47,1.433,.043;-4.335,3.102,.472;-4.814,1.61,-.812;-.224,3.041,-.043;-.612,5.207,.897;.465,5.301,-.838;2.878,1.258,-.057;4.947,1.911,.875;4.562,2.953,-.85;2.687,-1.428,-.026;4.735,-2.292,.803;4.103,-3.362,-.832;-.225,-2.906,.044;-1.106,-4.979,.736;.333,-5.268,-.699;-2.519,-1.39,.038;-4.374,-2.924,.588;-4.887,-1.513,-.784;2.242,-4.238,.916;1.669,2.698,2.415;-2.841,.096,2.759;-1.481,-2.383,-2.675;4.295,-4.341,-1.681; g16 Output=4_tmp.log NProcShared=24 mem=111gb chk=4.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 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=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 25 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 35 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 34 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 36 27 28 29 28 30 31 31 2.5368 2.5364 2.574 2.5295 2.5089 2.53 2.9588 3.0313 3.0049 2.9398 2.9601 3.0118 2.3387 2.3612 2.4935 2.4891 1.3561 2.3436 2.3611 2.2935 2.3229 2.3717 2.3333 2.3856 2.2789 2.4029 2.4193 2.6089 2.6004 1.3506 2.3386 2.3627 2.4937 2.551 1.3525 2.3938 2.3788 2.6196 2.4955 1.3602 2.5393 2.5013 2.7636 2.8234 2.0259 2.3928 2.4929 2.0443 2.3613 2.5175 2.693 2.0517 2.3723 2.5288 2.0537 1.31 2.3563 2.5382 2.7497 2.0527 2.4691 2.5096 2.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 23 26 29 17 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 23 24 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 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 3 3 8 9 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 26 29 35 35 20 20 33 33 34 34 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 36 36 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.9522 76.5796 99.1152 100.1322 85.1284 124.1423 129.9727 94.3431 80.8899 99.3348 101.4733 131.0201 96.5979 94.4077 130.389 97.8699 99.9513 95.9968 131.3047 125.8749 88.0468 80.6824 85.3596 90.5096 90.1196 135.7447 130.1446 77.68 84.069 130.7186 128.7356 85.0104 127.2116 134.2795 88.2613 87.677 127.6372 111.256 72.703 126.5533 111.3481 121.0896 67.2316 122.04 100.1115 101.8765 95.7989 86.7601 99.0835 98.6783 100.7142 101.5259 86.3745 79.3293 92.1632 94.5871 99.3786 100.9531 163.5106 149.0236 104.1385 111.4558 85.033 108.3298 151.9016 96.7375 84.4084 159.4881 77.1401 85.5338 137.5988 109.6165 139.1138 95.5362 93.571 82.5787 78.4332 137.8932 102.6929 130.1455 135.2165 93.0888 126.5702 99.8488 89.5953 155.2749 151.0172 108.8873 108.6652 84.4756 100.5688 147.8678 92.2102 93.8273 87.1589 85.4498 98.113 146.3381 97.965 138.0902 81.0365 79.9512 112.4999 139.6446 97.0502 90.338 154.2846 153.4098 109.7879 108.3366 85.103 99.6725 147.6494 88.4667 95.8872 86.3907 85.305 148.3099 99.6539 98.6801 82.5603 81.2775 139.6615 109.477 136.2713 98.1781 89.7506 157.4174 150.6655 108.1719 111.1671 80.7925 101.848 149.2159 86.131 92.4305 86.5901 93.9569 98.8624 145.6929 96.3156 135.4548 82.0627 83.8301 107.8213 136.0063 149.3353 149.3431 99.881 91.7363 156.9498 153.5636 110.4476 110.8808 80.582 101.9515 147.7678 84.7579 81.7405 82.7931 97.6075 147.0905 99.2259 97.1787 89.7057 84.3886 135.1324 100.0064 134.0937 98.6176 98.2227 162.975 148.6542 109.8488 108.761 81.7595 91.5799 108.7523 151.4874 81.5742 163.0381 134.0001 82.6149 86.0057 106.9446 92.7431 142.316 96.6415 135.3754 81.8813 78.5427 122.4641 129.3323 93.7819 106.4846 139.5428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 2 4 6 14 17 20 7 5 5 3 2 4 6 14 17 20 7 5 5 3 1 1 1 1 1 1 17 20 23 26 1 1 1 1 1 1 17 20 23 26 8 10 12 23 26 29 9 9 13 13 8 10 12 23 26 29 9 9 13 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0674 176.7118 180.6292 169.0794 175.9383 189.4441 187.3882 187.9286 191.6173 185.7121 180.8568 177.1408 181.6192 188.5645 178.4383 170.2061 193.0401 174.5191 185.4481 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 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 35 35 35 35 35 35 35 35 35 35 35 35 1 1 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 1 4 5 12 13 20 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 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 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 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 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 27 28 1 2 10 11 14 30 31 23 17 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 36 36 36 36 36 36 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 177.3817 0.1094 101.0788 -85.6229 103.8408 -73.4315 27.5379 -159.1638 0.9712 -176.3011 -75.3317 97.9666 -83.5871 99.1406 -159.8899 13.4083 38.924 -138.3483 -37.3788 135.9194 -139.5636 43.1641 144.1335 -42.5682 -94.2691 95.5248 28.3457 163.6325 -177.7902 12.0036 -55.1755 80.1113 2.7379 -167.4682 125.3527 -99.3605 69.101 -101.1051 -168.2842 -32.9974 138.7323 -31.4738 -98.6529 36.6339 137.6576 -32.5486 -99.7277 35.5591 -39.5834 150.2105 83.0314 -141.6819 104.2298 -88.8104 -15.4391 -159.7224 -178.2717 -11.3118 62.0595 -82.2238 -69.6284 97.3314 170.7027 26.4195 2.4462 169.406 -117.2227 98.494 -135.3392 31.6206 104.9919 -39.2913 -135.372 31.5878 104.9591 -39.3241 43.0148 -150.0253 -76.654 139.0627 179.0573 4.5382 -63.7422 81.4101 -105.0134 80.4676 12.1872 157.3394 -4.4044 -178.9234 112.7962 -102.0516 73.7141 -100.8049 -169.0853 -23.9331 -41.7425 143.7384 75.4581 -139.3897 136.4815 -38.0375 -106.3179 38.8344 135.2258 -39.2933 -107.5737 37.5786 -177.7322 -3.1804 90.1513 -84.0452 100.3291 -85.1191 8.2126 -165.9839 -69.5385 105.0134 -161.655 24.1486 1.6477 176.1996 -90.4688 95.3348 44.85 -140.5981 -47.2665 138.5371 -133.7515 40.8004 134.132 -40.0644 -134.228 40.3239 133.6555 -40.5409 -105.9309 76.103 -13.0131 157.5591 177.7793 -0.1869 -89.3029 81.2693 79.1256 -98.8406 172.0433 -17.3845 -2.8187 179.2151 90.0991 -99.3287 134.4338 -43.5323 -132.6484 37.9238 -42.9517 139.0822 49.9661 -139.4617 -79.815 49.8789 106.8483 -3.5035 -153.4103 -103.5172 -48.5712 -104.0936 2.8957 124.5136 8.8204 148.5776 100.2235 -77.5014 -80.4561 -62.407 -173.1986 20.1917 -117.7748 86.521 99.3626 62.9902 173.3493 -20.2646 -87.9101 -100.5747 119.2987 35.2363 90.6212 -18.6625 78.4189 -167.7363 -117.5952 -63.043 -7.658 -116.9417 -19.8603 93.9845 144.1256 -35.5933 -90.3612 18.5348 169.1962 119.0695 -79.3525 63.11 8.3421 117.2381 -92.1005 -142.2272 19.3508 -79.7487 51.2866 -3.1452 -121.0128 107.8819 -112.3932 -160.3074 -11.6538 -51.6365 0.7502 135.2716 -106.4434 5.885 111.1629 160.0242 -69.1584 -177.1579 12.4919 -124.7155 94.2002 96.7104 69.5659 179.4719 -13.2104 -114.5627 -98.7225 124.3088 43.2984 98.735 -12.0869 94.7967 -157.8143 -108.0238 137.5607 -167.0027 82.1754 -170.941 -63.552 -13.7615 -42.9525 -97.7758 12.2443 160.0569 110.8368 -95.9892 -134.2942 170.8825 -79.0974 68.7151 19.4951 172.6691 -7.0492 -99.2759 158.6595 105.5276 117.7511 25.5244 -76.5402 -129.6722 -149.2827 118.4906 16.426 -36.706 -108.592 159.1813 57.1167 3.9848 38.8373 -53.3894 -155.454 151.4141 0.7811 -119.1416 -46.1814 116.7818 152.7616 120.3936 0.471 73.4311 -123.6056 -87.6259 -120.1438 119.9336 -167.1062 -4.143 31.8368 -152.8486 87.2288 160.1889 -36.8478 -0.8681 49.4711 -70.4515 2.5087 165.4719 -158.5484 3.3721 -101.5781 161.5391 112.1433 96.3447 -8.6055 -105.4884 -154.8842 -161.8676 93.1822 -3.7006 -53.0964 -110.5195 144.5303 47.6474 -1.7484 16.7999 155.4563 -83.8523 1.8694 95.1868 -107.8731 0.7749 -116.8652 -45.7084 147.9618 104.3446 109.1765 -8.4636 62.6931 -103.6366 -147.2539 -151.0436 91.3163 162.473 -3.8567 -47.474 -109.5306 132.8293 -156.0139 37.6563 -5.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 40 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00360 0.00476 0.00651 0.00770 0.00958 0.01023 0.01103 0.01219 0.01326 0.01373 0.01651 0.01728 0.01812 0.01876 0.01986 0.02115 0.02301 0.02405 0.02436 0.02695 0.02757 0.02846 0.02959 0.03311 0.03420 0.03545 0.03760 0.04371 0.04575 0.04824 0.05244 0.05613 0.05701 0.05796 0.06010 0.06316 0.06515 0.06722 0.06948 0.07196 0.07263 0.07509 0.07751 0.07963 0.08047 0.08168 0.08344 0.08455 0.08639 0.08795 0.08925 0.09053 0.09069 0.09254 0.09330 0.09379 0.09554 0.09638 0.09716 0.09752 0.09863 0.09946 0.10152 0.10213 0.10345 0.10352 0.10667 0.10753 0.10949 0.11200 0.11329 0.11533 0.11603 0.11953 0.12011 0.12247 0.12541 0.12559 0.12884 0.12973 0.13163 0.13351 0.13518 0.13686 0.14044 0.14302 0.14903 0.15196 0.15727 0.16460 0.22061 0.24420 0.24602 0.24670 0.24974 0.25050 0.25199 0.25479 0.25606 0.26327 0.33632 -1.50130719e-07 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 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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 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 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 4.76841 4.79952 4.85863 4.78743 4.74341 4.74998 5.49113 5.74720 5.68139 5.35894 5.59048 5.56515 4.45095 4.46557 4.69973 4.69387 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3.81380 1.37833 1.36705 1.75705 1.75025 1.52558 2.19762 2.22318 1.55843 1.39291 1.72560 1.80863 2.27996 1.68167 1.62010 2.25925 1.70386 1.77159 1.67936 2.29285 2.23842 1.57029 1.42380 1.46365 1.59222 1.61080 2.33918 2.29749 1.30970 1.48336 2.29115 2.21765 1.49918 2.19095 2.31174 1.52837 1.50655 2.25370 1.98825 1.29047 2.25864 1.97226 2.04072 1.07299 2.05178 1.76496 1.77008 1.69987 1.54313 1.73711 1.74037 1.76708 1.78562 1.35816 1.25582 1.73244 1.64871 1.73839 1.73666 2.89931 2.55769 1.82007 1.97334 1.47898 1.90121 2.66744 1.69305 1.46678 2.80678 1.43336 1.50912 2.38775 1.89008 2.40543 1.61591 1.65746 1.37725 1.37048 2.40456 1.86673 2.19185 2.38015 1.59468 2.21034 1.71572 1.55519 2.65124 2.69343 1.90487 1.88568 1.48497 1.69961 2.54447 1.59917 1.69487 1.52005 1.44695 1.70204 2.59513 1.76511 2.41173 1.41988 1.41572 1.95839 2.41704 1.67446 1.57696 2.65636 2.72017 1.92117 1.88671 1.48914 1.69822 2.54193 1.54926 1.69417 1.51165 1.45254 2.62158 1.77802 1.70211 1.45917 1.42881 2.41814 1.91916 2.39420 1.71623 1.69067 2.75724 2.68833 1.85030 2.00088 1.44474 1.75857 2.55681 1.45130 1.44037 1.46729 1.82842 1.70410 2.51778 1.71140 2.38614 1.45971 1.43073 1.73163 2.28890 1.70536 1.74488 1.75944 1.62092 2.78407 2.63054 1.90021 1.92613 1.37009 1.82038 2.62502 1.48198 1.45273 1.46023 1.80861 2.53651 1.69486 1.63175 1.46154 1.47746 2.31440 1.85616 2.39301 1.76714 1.70623 2.86424 2.57162 1.89756 1.93240 1.42624 1.61250 1.89642 2.64345 1.47339 2.80966 2.39225 1.44008 1.50213 1.87085 1.63096 2.45426 1.65026 2.36329 1.37919 1.36443 2.13966 2.20478 1.61611 1.90699 2.44803 3.10393 3.13538 3.11730 3.20302 2.98254 3.03492 3.27090 3.25142 3.40691 3.38036 3.20831 3.16639 3.07577 3.19341 3.25049 3.07721 2.92841 3.39333 3.12999 3.13211 3.10526 -0.00605 1.42884 -1.46399 1.82987 -1.28143 0.15345 -2.73938 0.03561 -3.07569 -1.64080 1.74955 -1.41878 1.75310 -3.09520 0.29516 0.69157 -2.41974 -0.98485 2.40551 -2.41393 0.75795 2.19284 -0.70000 -1.69014 1.66463 0.44984 2.83591 -3.10327 0.25150 -0.96329 1.42278 0.04746 -2.88095 2.18744 -1.70967 1.17222 -1.75619 -2.97098 -0.58492 2.41390 -0.51450 -1.72930 0.65677 2.40919 -0.51922 -1.73401 0.65206 -0.69680 2.65797 1.44318 -2.45394 1.76243 -1.63090 -0.28927 -2.86305 -3.12371 -0.23385 1.10778 -1.46600 -1.18185 1.70801 3.04964 0.47586 -0.00196 2.88789 -2.05366 1.65575 -2.36982 0.52003 1.86166 -0.71211 -2.36975 0.52010 1.86173 -0.71204 0.73477 -2.65857 -1.31693 2.39248 3.13853 0.00854 -1.56229 1.50545 -1.85822 1.29498 -0.27585 2.79189 -0.07361 3.07958 1.50876 -1.70669 1.34311 -1.78688 2.92548 -0.28996 -0.72716 2.42604 0.85521 -2.36024 2.37580 -0.75419 -2.32502 0.74272 2.37747 -0.75252 -2.32335 0.74439 3.11829 -0.01382 1.37832 -1.48309 1.73529 -1.39682 -0.00468 -2.86609 -1.32859 1.82248 -3.06856 0.35321 -0.03489 3.11618 -1.77486 1.64691 0.72164 -2.41047 -1.01833 2.40344 -2.38856 0.76252 2.15466 -0.70675 -2.41917 0.73191 2.12405 -0.73737 -1.80092 1.33045 -0.01517 2.72978 -3.14010 -0.00873 -1.35435 1.39060 1.39427 -1.75753 -3.10315 -0.35821 0.02543 -3.12638 1.81119 -1.72705 2.38217 -0.76963 -2.11525 0.62969 -0.72839 2.40298 1.05736 -2.48087 -1.35880 0.92855 1.92039 0.00408 -2.56781 -1.70201 -0.91498 -1.91195 0.00810 2.25767 0.10214 2.49980 1.66567 -1.29252 -1.41965 -1.05309 -2.98598 0.38593 -2.01958 1.43751 1.77255 1.05551 2.98832 -0.38971 -1.51240 -1.78906 2.02261 0.58004 1.54401 -0.35670 1.27278 -3.02438 -2.14563 -1.15808 -0.19411 -2.09482 -0.46534 1.52068 2.39943 -0.58755 -1.54574 0.35463 3.02874 2.15368 -1.28088 1.14726 0.18907 2.08944 -1.51964 -2.39469 0.45393 -1.36497 0.91414 -0.05438 -2.13646 1.91046 -1.98280 -2.82058 -0.18378 -0.90574 0.02409 2.20511 -1.88214 0.10395 1.96051 2.81012 -1.36094 3.09813 0.18767 -2.30193 1.92915 1.64974 1.25829 -3.13537 -0.18330 -1.90794 -1.68763 2.18075 0.82627 1.80529 -0.17837 1.89334 -2.70219 -1.85859 2.42688 -2.87728 1.42224 -2.78924 -1.10158 -0.25798 -0.77660 -1.71410 0.17821 2.71878 1.85439 -1.70579 -2.49224 2.85344 -1.53744 1.00313 0.13875 2.86175 -0.14581 -1.67727 2.82072 1.88392 2.02482 0.49336 -1.29183 -2.22863 -2.65084 2.10089 0.31570 -0.62111 -1.87401 2.87771 1.09252 0.15572 0.66434 -0.86712 -2.65231 2.69407 0.01171 -2.10184 -0.81926 2.02488 2.66267 2.09921 -0.01434 1.26824 -2.17080 -1.53302 -2.07098 2.09865 -2.90195 -0.05781 0.57998 -2.67784 1.49179 2.77437 -0.66467 -0.02689 0.86605 -1.24750 0.03508 2.87922 -2.76618 0.14134 -1.97317 2.73076 2.02200 1.68191 -0.43261 -2.01186 -2.72062 -2.79618 1.37249 -0.20676 -0.91552 -1.89379 2.27489 0.69563 -0.01313 1.47881 -2.13534 -0.21173 1.22289 3.03596 -0.65461 0.00960 -2.06511 -0.81430 2.58011 1.77855 1.96673 -0.10798 1.14283 -1.74595 -2.54751 -2.62998 1.57850 2.82931 -0.05947 -0.86103 -1.81166 2.39682 -2.63556 0.75885 -0.04271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001170 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.424333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 25 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 35 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 34 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 36 27 28 29 28 30 31 31 2.5233 2.5398 2.5711 2.5334 2.5101 2.5136 2.9058 3.0413 3.0065 2.8358 2.9584 2.945 2.3553 2.3631 2.487 2.4839 1.355 2.3337 2.355 2.2767 2.3756 2.3731 2.3319 2.3801 2.2735 2.4149 2.4268 2.6213 2.5952 1.3507 2.3441 2.3463 2.501 2.5322 1.352 2.364 2.3543 2.4991 2.5451 1.3589 2.5387 2.5012 2.7574 2.8293 2.0107 2.3692 2.475 2.0388 2.3559 2.4886 2.7234 2.0408 2.5207 2.5867 2.0764 1.3626 2.4177 2.4846 2.7751 2.0441 2.5099 2.4843 2.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 23 26 29 17 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 23 24 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 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 3 3 8 9 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 26 29 35 35 20 20 33 33 34 34 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 36 36 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 78.9708 78.3274 100.6646 100.2779 87.4043 125.9157 127.3801 89.2898 79.804 98.8769 103.6332 130.6264 96.3547 92.8237 129.4402 97.6258 101.5028 96.2158 131.3692 128.2517 89.9703 81.5789 83.8615 91.2303 92.2954 134.0239 131.6347 75.0399 84.9891 131.2796 127.0652 85.8956 125.5309 132.4537 87.5771 86.316 129.1271 113.9164 73.9376 129.4137 113.0003 116.927 61.4759 117.5569 101.1255 101.4182 97.39 88.4085 99.5288 99.7146 101.2464 102.3149 77.8124 71.9508 99.2775 94.4783 99.6007 99.5051 166.1101 146.5526 104.2814 113.0658 84.7433 108.9227 152.8287 97.009 84.0384 160.8166 82.1264 86.4623 136.8053 108.2923 137.8277 92.59 94.9641 78.911 78.5232 137.7761 106.9507 125.5868 136.3656 91.3731 126.6456 98.3039 89.1046 151.9151 154.3081 109.139 108.0393 85.0752 97.3913 145.7969 91.6292 97.1057 87.0972 82.91 97.5201 148.6815 101.1221 138.1745 81.3489 81.1132 112.2144 138.4959 95.9362 90.3582 152.2043 155.8519 110.0712 108.1016 85.3229 97.3054 145.6473 88.7614 97.0627 86.6083 83.2335 150.2061 101.8707 97.5178 83.6058 81.8665 138.5496 109.96 137.1758 98.3337 96.8687 157.9566 154.0538 106.0159 114.6484 82.7719 100.7353 146.4688 83.155 82.5295 84.0696 104.7622 97.6423 144.2754 98.0754 136.711 83.6328 81.9733 99.2015 131.1361 97.7113 99.9809 100.8045 92.8666 159.5146 150.719 108.8698 110.3587 78.4935 104.2984 150.3999 84.9048 83.2367 83.6727 103.6332 145.3332 97.1119 93.4898 83.7444 84.6553 132.5951 106.3462 137.1137 101.2453 97.759 164.1081 147.343 108.7214 110.7179 81.7157 92.3885 108.6556 151.4569 84.4154 160.9868 137.0633 82.5089 86.0698 107.1923 93.4469 140.6202 94.5543 135.4034 79.0285 78.1757 122.5914 126.3317 92.597 109.2573 140.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 2 4 6 14 17 20 7 5 5 3 2 4 6 14 17 20 7 5 5 1 1 1 1 1 1 17 20 23 26 1 1 1 1 1 1 17 20 23 8 10 12 23 26 29 9 9 13 13 8 10 12 23 26 29 9 9 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.8476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6354 178.6054 183.5257 170.8847 173.8931 187.4085 186.2945 195.2023 193.6712 183.8207 181.4162 176.226 182.9673 186.239 176.3098 167.7964 194.4198 179.3397 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 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 35 35 35 35 35 35 35 35 35 35 35 35 1 1 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 1 4 5 12 13 20 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 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 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 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 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 27 28 1 2 10 11 14 30 31 23 17 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 36 36 36 36 36 36 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 177.9236 -0.3446 81.881 -83.8823 104.8545 -73.4138 8.8118 -156.9514 2.0404 -176.2279 -94.0022 100.2345 -81.2929 100.4388 -177.3355 16.9012 39.6334 -138.6348 -56.4092 137.8275 -138.3075 43.4242 125.6498 -40.1134 -96.8278 95.3757 25.7918 162.4918 -177.794 14.4095 -55.1744 81.5256 2.7201 -165.0763 125.3397 -97.9602 67.1617 -100.6348 -170.2187 -33.5187 138.3154 -29.481 -99.065 37.6351 138.0428 -29.7537 -99.3376 37.3624 -39.9196 152.2839 82.7 -140.6 100.979 -93.4408 -16.5595 -164.057 -178.9777 -13.3975 63.4838 -84.0136 -67.7213 97.8589 174.7401 27.2427 -0.1145 165.4656 -117.6531 94.8495 -135.7895 29.7906 106.6719 -40.8255 -135.7763 29.8039 106.6851 -40.8123 42.0993 -152.3205 -75.4392 137.0634 179.8232 0.4834 -89.5091 86.2463 -106.4685 74.1918 -15.8007 159.9546 -4.2131 176.4471 86.4546 -97.79 76.9629 -102.3768 167.6306 -16.614 -41.6612 138.9991 49.0066 -135.2381 136.1245 -43.2152 -133.2077 42.5476 136.2231 -43.1166 -133.1091 42.6462 178.6608 -0.7885 78.9751 -84.9695 99.427 -80.0223 -0.2587 -164.2032 -76.1186 104.4321 -175.8043 20.2512 -1.994 178.5567 -101.6797 94.3758 41.3517 -138.0976 -58.334 137.7215 -136.8569 43.6938 123.4574 -40.4871 -138.6091 41.9415 121.7051 -42.2394 -103.1933 76.2218 -0.8994 156.3956 -179.9176 -0.5026 -77.6238 79.6713 79.8819 -100.703 -177.8242 -20.5291 1.4543 -179.1307 103.7481 -98.9568 136.4842 -44.1008 -121.222 36.0731 -41.7402 137.6748 60.5536 -142.1513 -77.8557 53.1983 110.0262 0.2323 -147.13 -97.5233 -52.4226 -109.5442 0.4652 129.3567 5.8489 143.2326 95.4384 -74.0516 -81.3376 -60.3368 -171.082 22.1075 -115.7106 82.37 101.5569 60.4837 171.2204 -22.3256 -86.6718 -102.5072 115.8914 33.2351 88.4665 -20.4342 72.9355 -173.2704 -122.9199 -66.3495 -11.1181 -120.0188 -26.6491 87.145 137.4955 -33.6671 -88.5678 20.3151 173.5261 123.3891 -73.3938 65.729 10.8283 119.7112 -87.0778 -137.2148 26.0023 -78.2115 52.3807 -3.1119 -122.4167 109.4679 -113.5925 -161.5951 -10.5238 -51.8937 1.382 126.3451 -107.8363 5.9566 112.3286 161.0094 -77.9778 177.5055 10.7474 -131.8941 110.5328 94.5208 72.094 -179.6508 -10.4978 -109.3325 -96.6945 124.9426 47.3505 103.4458 -10.2148 108.4904 -154.8369 -106.5042 139.0685 -164.8362 81.5031 -159.7917 -63.119 -14.7863 -44.4966 -98.2122 10.206 155.7745 106.2483 -97.7371 -142.8083 163.4761 -88.1056 57.4628 7.9367 163.9512 -8.36 -96.1145 161.6047 107.9232 116.0081 28.2536 -74.0272 -127.7087 -151.891 120.3545 18.0737 -35.6079 -107.3829 164.8625 62.5818 8.9002 38.0553 -49.6992 -151.98 154.3385 0.6735 -120.4192 -46.9361 116.0199 152.5602 120.2812 -0.8115 72.6716 -124.3724 -87.8321 -118.6505 120.2569 -166.26 -3.3041 33.2362 -153.4252 85.4821 158.9652 -38.0789 -1.5386 49.6274 -71.4653 2.0178 164.9737 -158.486 8.0974 -113.0597 156.475 115.8791 96.3721 -24.785 -115.2503 -155.8462 -160.1996 78.6433 -11.822 -52.4179 -108.4945 130.3484 39.883 -0.7129 84.7315 -122.342 -12.1353 70.0619 173.9425 -37.5323 0.5482 -118.3227 -46.6593 147.8254 101.9039 112.6867 -6.1841 65.4792 -100.036 -145.9575 -150.6865 90.4426 162.106 -3.4093 -49.3308 -103.8063 137.3228 -151.0138 43.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 32 33 34 35 36 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 2 3 4 5 6 7 8 9 10 11 12 13 15 16 18 19 21 22 24 25 27 28 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01 -2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01 S 3 1.00 4.5648731303e+01 4.9664522326e+00 2.0116242047e+00 -1.0736062573e-01 6.5066293018e-01 5.9712155354e-01 S 1 1.00 3.5661077013e-01 1.0000000000e+00 S 1 1.00 1.3507221477e-01 1.0000000000e+00 P 5 1.00 2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00 -9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01 P 1 1.00 6.1776161679e-01 1.0000000000e+00 P 1 1.00 1.6993376871e-01 1.0000000000e+00 D 1 1.00 5.5000000000e-01 1.0000000000e+00 1 14 17 20 23 26 29 S 2 1.00 1.4000000000e+01 1.2500000000e+01 -2.2490043406e-01 3.3151248555e-01 S 1 1.00 4.0921501803e+00 1.0000000000e+00 S 1 1.00 9.7053602586e-01 1.0000000000e+00 S 1 1.00 4.4217620170e-01 1.0000000000e+00 S 1 1.00 9.2915024334e-02 1.0000000000e+00 S 1 1.00 3.5016314389e-02 1.0000000000e+00 P 4 1.00 8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01 6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01 P 1 1.00 3.0428197472e-01 1.0000000000e+00 P 1 1.00 1.0000000000e-01 1.0000000000e+00 P 1 1.00 3.3000000000e-02 1.0000000000e+00 D 3 1.00 5.0044445497e+00 1.7736823324e+00 7.6950591696e-01 -2.1587364862e-02 2.0958680086e-01 4.3730880599e-01 D 1 1.00 3.1530878939e-01 1.0000000000e+00 D 1 1.00 1.1754374390e-01 1.0000000000e+00 F 1 1.00 1.1805100000e+00 1.0000000000e+00 F 1 1.00 3.3348000000e-01 1.0000000000e+00 G 1 1.00 6.4670000000e-01 1.0000000000e+00 1 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 16 No pseudopotential on this center. 8 16 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 16 No pseudopotential on this center. 13 16 No pseudopotential on this center. 14 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 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2.523334 0.000000 4.206589 3.939765 0.000000 2.539794 3.219574 6.115013 0.000000 3.954494 5.802365 6.408815 3.778377 0.000000 2.571078 3.217531 6.068279 3.278591 5.968881 0.000000 4.051562 5.818140 6.383314 6.009052 6.615774 3.752706 0.000000 2.533399 5.053115 5.834111 3.854147 3.291475 3.841521 3.363398 0.000000 3.983906 5.667833 8.179309 3.345658 4.826396 3.355532 4.857231 3.337708 0.000000 2.510107 3.874549 3.246610 5.049504 5.425596 3.935101 3.162359 3.294875 5.789821 0.000000 4.135030 3.204989 4.947230 5.640137 8.083326 3.286150 4.812824 6.028725 6.616210 3.928042 0.000000 2.513579 3.866346 3.269226 3.972167 3.145366 5.081623 5.561361 3.372583 5.845056 3.059615 5.911066 0.000000 3.997792 3.103783 4.996243 3.210947 4.831737 5.535136 8.036266 5.964371 6.529323 5.822225 6.304606 3.852888 0.000000 2.905779 3.761201 4.946219 4.950233 6.579399 2.373078 2.380064 3.895867 5.024606 2.344081 2.500953 4.821912 6.461154 0.000000 5.404685 5.823789 6.939960 7.148503 8.996848 3.997965 3.233286 6.035596 6.554016 4.556343 3.202706 7.328593 8.773882 2.538671 0.000000 5.179603 5.595862 5.532788 7.394777 8.694317 4.738002 3.344563 5.918644 7.374478 3.504377 3.165682 6.506636 8.441360 2.501211 2.010743 0.000000 3.041286 4.961845 6.707236 4.172512 5.377438 2.331927 2.273453 2.414888 2.621307 3.770474 4.906260 5.087975 6.792433 2.757385 4.257905 4.882873 0.000000 5.251292 6.710418 8.872770 5.804832 7.398964 3.531606 3.480521 4.606497 3.258204 5.903641 5.992736 7.442019 8.700271 4.260955 4.458864 5.843936 2.369157 0.000000 5.379695 7.422700 8.928323 6.128394 6.590631 4.594582 3.274800 3.776662 3.315478 5.802871 7.117346 7.058984 9.009808 4.893944 5.544802 6.427084 2.475000 2.038845 0.000000 3.006462 4.961585 6.753892 2.333662 2.276708 4.162106 5.436511 2.426782 2.595213 5.029600 6.882236 3.836399 4.854926 5.339297 7.553378 7.718648 3.637102 5.393805 4.929486 0.000000 5.207681 6.697816 8.893584 3.520539 3.471658 5.835866 7.480949 4.621924 3.305051 7.376141 8.810026 5.909068 5.910342 7.460090 9.479497 9.903402 5.444811 6.540918 6.109377 2.355852 0.000000 5.374556 7.439576 8.986325 4.607381 3.271995 6.155622 6.693534 3.816645 3.331760 7.017836 9.124076 5.874920 7.078038 7.294507 9.221315 9.546047 4.974948 6.086923 5.049552 2.488562 2.040757 0.000000 2.835829 3.772501 5.059157 2.354957 2.375562 4.928481 6.627337 3.877567 4.974638 4.787819 6.564455 2.364040 2.499062 5.736968 8.232598 7.912812 5.314422 7.408746 7.226981 2.723393 4.165002 4.852977 0.000000 5.258030 5.800834 7.234753 3.756456 3.231091 6.951427 8.932983 5.900716 6.205738 7.300638 8.821089 4.649485 3.346915 8.145972 10.580648 10.401164 7.345392 9.166375 8.921792 3.995750 3.969750 5.206939 2.520656 0.000000 5.284464 5.796205 6.034296 4.732119 3.326373 7.495430 8.935891 6.013970 7.309929 6.745400 8.767445 3.741393 3.336354 8.116556 10.645131 10.073013 7.802945 9.925795 9.539200 4.834964 5.548160 6.255608 2.586747 2.076408 0.000000 2.958352 2.355341 2.486992 3.992830 4.920646 4.978001 6.524346 5.058355 6.696699 3.740252 4.911358 2.354297 2.545073 4.915828 7.263944 6.469440 5.971810 8.133048 8.314229 5.083917 6.932123 7.463876 2.963348 5.015193 4.214102 0.000000 5.291221 3.769018 3.257922 5.910472 6.990867 6.915139 8.679293 7.475378 8.911436 5.768758 6.021685 4.555299 3.313848 6.810778 8.854136 7.921276 8.249081 10.288192 10.652510 7.332063 8.914915 9.687277 4.910052 6.253908 5.225094 2.417672 0.000000 5.267566 4.679465 3.316067 5.910988 5.825246 7.442913 8.712541 6.932509 8.803386 5.715808 7.168262 3.628260 3.387110 7.283071 9.590729 8.542140 8.275421 10.515183 10.493025 6.766678 8.308514 8.875567 4.174235 5.319977 3.768403 2.484581 2.044089 0.000000 2.944951 2.363080 2.483887 4.962501 6.468237 3.908368 4.846500 5.000437 6.635426 2.346290 2.532225 3.746940 4.872314 2.829348 4.775969 3.821050 4.992131 6.876774 7.364864 5.939884 8.092843 8.296872 4.943870 7.334096 6.805628 2.775148 4.162112 4.896808 0.000000 5.402839 3.959594 3.293002 7.087901 8.791770 5.918563 6.861691 7.499951 8.967021 4.572605 3.208217 5.881935 6.247627 4.766507 5.795072 4.640396 7.291865 8.886119 9.613320 8.369539 10.422707 10.772690 7.042367 9.214309 8.506810 4.312275 4.285937 5.663192 2.509927 0.000000 5.211859 4.697861 3.390497 7.394949 8.626034 5.703033 5.511983 6.766221 8.617546 3.549988 3.163185 5.736003 7.212972 3.848876 4.623864 3.002652 6.505110 8.063056 8.582094 8.179078 10.417975 10.390502 7.330971 9.741532 8.997314 4.947376 5.647666 6.507229 2.484284 2.018223 0.000000 4.977765 4.232731 5.160598 4.378405 5.097241 6.789892 8.980994 6.733605 7.627402 6.516280 7.366424 4.140578 1.358937 7.497044 9.866478 9.336746 7.872086 9.890575 10.036495 5.664026 6.613922 7.711663 3.031010 3.314048 2.696612 2.977283 3.132110 2.677972 5.643103 6.814157 7.828739 0.000000 3.949292 5.037369 8.095451 2.833956 5.379758 2.844871 5.389731 4.146974 1.350659 6.007885 6.080195 6.054794 5.991404 4.978326 6.450044 7.386695 3.141295 3.625221 4.315142 3.121276 3.673311 4.331434 4.936645 6.101715 7.330656 6.419927 8.440557 8.595093 6.361831 8.516255 8.425698 7.205525 0.000000 3.982319 2.681052 5.512249 4.874510 7.825232 2.751910 5.348607 6.055078 6.048655 4.575117 1.352038 6.001155 5.682543 3.066220 3.973810 4.367430 4.843891 5.807501 7.102496 6.434448 8.121692 8.696456 6.147158 8.190900 8.404618 4.840434 5.938854 7.157160 3.114578 3.972245 4.367471 6.868840 5.283931 0.000000 4.061164 4.591950 1.354980 6.180100 5.793150 6.147885 5.808516 5.111962 7.861318 2.717315 5.506148 2.734884 5.513812 4.863326 6.938751 5.471379 6.298607 8.547683 8.311983 6.332602 8.549270 8.356976 4.938574 7.177994 5.912987 3.053126 4.354711 3.853478 3.055853 4.374033 3.898284 5.653868 8.002519 6.132482 0.000000 5.599354 6.612366 6.494844 5.271861 2.745764 7.902889 8.846295 5.744963 7.323061 6.854627 9.377555 3.842720 4.522314 8.384409 10.915712 10.305496 7.805660 9.942473 9.279783 4.737292 5.418112 5.734002 3.081185 2.673717 1.362560 4.986748 6.265300 4.619845 7.352879 9.228753 9.454157 4.013708 7.587653 9.116263 6.087726 0.000000 H5Mo7S24(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.063,.0996,.024;-.4126,-1.6551,1.7738;-1.0082,-3.6401,-1.5768;1.8636,.6216,1.7374;3.585,.829,-1.6197;-1.3128,1.4337,1.7379;-2.8208,2.4803,-1.5352;.5066,1.9938,-1.5988;.9949,3.8013,1.1644;-1.6832,-.4664,-1.688;-3.5449,-.978,1.7327;1.2631,-1.2915,-1.6915;2.5706,-2.5105,1.7216;-2.7825,.6881,.0305;-5.1225,1.5364,.5301;-5.0423,.0759,-.8496;-1.132,2.8946,-.0707;-2.1039,4.7886,.9691;-1.2336,5.2528,-.8153;2.3927,1.9976,-.0717;4.2174,3.109,.9209;3.6587,4.0026,-.8267;2.785,-.696,.0166;5.2117,-.7278,.6977;4.781,-2.1511,-.7515;.6898,-2.7916,.0301;.7376,-5.0971,.7564;2.0253,-4.7213,-.786;-1.9771,-2.0242,.0417;-3.4033,-3.9964,.6549;-4.1927,-2.8029,-.7684;3.3708,-3.4466,1.147;.838,3.1894,2.3583;-2.7145,-.701,2.7631;-.7772,-2.842,-2.6471;5.0982,-1.4479,-1.8747; 0.0482768 0.0453005 0.0265478 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 952 952 952 952 952 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 956 956 956 956 956 MxSgAt= 36 MxSgA2= 36. 1 -0.0000 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 S 33 1.0 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3.08614 3.08903 3.10119 3.10328 3.12123 3.12805 3.13812 3.16103 3.18047 3.19559 3.21586 3.24267 3.28051 3.32555 3.37726 3.39823 3.45684 3.48473 3.55537 25.00385 25.22905 25.27616 25.35844 25.43623 25.44351 25.49364 85.05362 85.13009 85.14768 85.17680 85.20435 85.20859 85.22727 1-A. 3.49786357e-01 -1.07300702e+00 8.61280338e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8891 -2.7273 0.2189 2.8769 -534.1407 -553.3231 -475.8505 -9.1030 -8.0018 7.7410 -13.0360 -32.2183 45.2543 -9.1030 -8.0018 7.7410 50.6100 -22.7074 1.5537 -1.6072 -53.4867 -29.7497 1.1633 -3.2187 11.3794 8.2246 -23378.4239 -22518.9401 -3777.3841 -311.8905 -154.0046 -43.1796 -104.9898 -69.3822 71.0072 -7588.5557 -4309.1178 -4087.1823 163.8309 -57.5736 0.5163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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)|Beta|Orbitals: 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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) 0 1-A -10036.1172981 0. 0. 0. 7.56E-9 2.03E-5 -14.9767521,-18.6433557,33.6201078,-9.7226298,-4.3574316,7.0405275 C01 [X(H5Mo7S24)] -0.0009346 -1.1288797 0.0821119 -0.000033195 0.000011658 0.000016991 0.000018604 0.000001697 0.000006902 -0.000011971 -0.000007467 0.000030774 0.000009752 0.000005777 -0.000022229 -0.000014389 0.000001964 -0.000022166 0.000007765 -0.000002288 0.000000541 -0.000014866 0.000000010 0.000007434 -0.000001011 0.000005563 -0.000013069 0.000000703 0.000009035 -0.000028951 -0.000008369 -0.000002675 0.000012896 0.000003104 0.000002377 0.000029234 0.000000162 -0.000003864 -0.000001757 0.000022406 -0.000010927 -0.000005962 -0.000047894 0.000032385 -0.000002227 0.000001915 -0.000004695 0.000013824 -0.000005528 -0.000010020 0.000033671 0.000045793 -0.000043581 0.000006032 -0.000005308 -0.000003618 -0.000003880 -0.000022141 0.000009442 -0.000002073 0.000000178 -0.000035612 -0.000032083 0.000003729 0.000012166 -0.000041250 -0.000014008 0.000006333 -0.000039472 0.000030123 0.000001482 0.000012670 0.000013291 0.000012738 -0.000025738 -0.000028747 -0.000011877 -0.000032825 -0.000056506 0.000027182 0.000011970 0.000020653 -0.000001822 0.000006554 -0.000005583 -0.000007405 -0.000001648 0.000068465 -0.000007718 0.000040626 -0.000001814 0.000006389 0.000033995 -0.000009709 -0.000012203 0.000036149 0.000020813 0.000014129 -0.000010009 0.000013942 0.000005345 -0.000016029 0.000020793 0.000000403 0.000018363 -0.000016719 -0.000004686 0.000013909 -0.000004432 0.000004385 -0.000031167 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.09,.0368,.0203;-.9224,-1.4901,1.7555;-2.073,-3.1807,-1.612;1.9478,-.0313,1.7509;3.6797,-.356,-1.5914;-.8202,1.7257,1.7319;-1.899,3.1999,-1.5461;1.1141,1.7059,-1.587;2.113,3.263,1.1911;-1.7297,.0463,-1.7086;-3.6899,.1251,1.6945;.8155,-1.6517,-1.6945;1.6489,-3.2282,1.7209;-2.4328,1.4786,.0086;-4.399,3.0089,.4954;-4.7628,1.6005,-.8928;-.1786,3.065,-.066;-.5251,5.1633,.9781;.4628,5.341,-.7966;2.8941,1.1192,-.0454;4.9642,1.6065,.9681;4.7263,2.6355,-.778;2.4311,-1.5635,.0291;4.7219,-2.3486,.7287;3.8847,-3.563,-.7327;-.2105,-2.9062,.0132;-.8866,-5.1155,.7254;.4684,-5.152,-.8046;-2.5081,-1.3497,.0091;-4.4811,-2.7846,.5989;-4.8483,-1.4002,-.823;2.1247,-4.3642,1.1467;1.7631,2.7258,2.3799;-2.8242,.1272,2.7329;-1.5959,-2.4897,-2.6754;4.4147,-2.989,-1.849; Gaussian 16 GINC-NODE1054 RRABBAN Checking optimization ES64L-G16RevC.02 102 C1[X(H5Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto 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 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.09,.0368,.0203;-.9224,-1.4901,1.7555;-2.073,-3.1807,-1.612;1.9478,-.0313,1.7509;3.6797,-.356,-1.5914;-.8202,1.7257,1.7319;-1.899,3.1999,-1.5461;1.1141,1.7059,-1.587;2.113,3.263,1.1911;-1.7297,.0463,-1.7086;-3.6899,.1251,1.6945;.8155,-1.6517,-1.6945;1.6489,-3.2282,1.7209;-2.4328,1.4786,.0086;-4.399,3.0089,.4954;-4.7628,1.6005,-.8928;-.1786,3.065,-.066;-.5251,5.1633,.9781;.4628,5.341,-.7966;2.8941,1.1192,-.0454;4.9642,1.6065,.9681;4.7263,2.6355,-.7781;2.4311,-1.5635,.0291;4.7219,-2.3486,.7287;3.8847,-3.563,-.7327;-.2105,-2.9062,.0132;-.8866,-5.1155,.7254;.4684,-5.152,-.8046;-2.5081,-1.3497,.0091;-4.4811,-2.7846,.5989;-4.8483,-1.4002,-.823;2.1247,-4.3642,1.1467;1.7631,2.7258,2.3799;-2.8242,.1272,2.7329;-1.5959,-2.4897,-2.6754;4.4147,-2.989,-1.849; Checking optimization Redundant internal coordinates found in file. (old form). 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Structure from the checkpoint file: "4.chk" 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 25 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 35 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 34 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 36 27 28 29 28 30 31 31 2.5233 2.5398 2.5711 2.5334 2.5101 2.5136 2.9058 3.0413 3.0065 2.8358 2.9584 2.945 2.3553 2.3631 2.487 2.4839 1.355 2.3337 2.355 2.2767 2.3756 2.3731 2.3319 2.3801 2.2735 2.4149 2.4268 2.6213 2.5952 1.3507 2.3441 2.3463 2.501 2.5322 1.352 2.364 2.3543 2.4991 2.5451 1.3589 2.5387 2.5012 2.7574 2.8293 2.0107 2.3692 2.475 2.0388 2.3559 2.4886 2.7234 2.0408 2.5207 2.5867 2.0764 1.3626 2.4177 2.4846 2.7751 2.0441 2.5099 2.4843 2.0182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 20 23 23 26 29 17 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 23 24 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 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 3 3 8 9 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 29 26 26 29 35 35 20 20 33 33 34 34 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 36 36 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 78.9708 78.3274 100.6646 100.2779 87.4043 125.9157 127.3801 89.2898 79.804 98.8769 103.6332 130.6264 96.3547 92.8237 129.4402 97.6258 101.5028 96.2158 131.3692 128.2517 89.9703 81.5789 83.8615 91.2303 92.2954 134.0239 131.6347 75.0399 84.9891 131.2796 127.0652 85.8956 125.5309 132.4537 87.5771 86.316 129.1271 113.9164 73.9376 129.4137 113.0003 116.927 61.4759 117.5569 101.1255 101.4182 97.39 88.4085 99.5288 99.7146 101.2464 102.3149 77.8124 71.9508 99.2775 94.4783 99.6007 99.5051 166.1101 146.5526 104.2814 113.0658 84.7433 108.9227 152.8287 97.009 84.0384 160.8166 82.1264 86.4623 136.8053 108.2923 137.8277 92.59 94.9641 78.911 78.5232 137.7761 106.9507 125.5868 136.3656 91.3731 126.6456 98.3039 89.1046 151.9151 154.3081 109.139 108.0393 85.0752 97.3913 145.7969 91.6292 97.1057 87.0972 82.91 97.5201 148.6815 101.1221 138.1745 81.3489 81.1132 112.2144 138.4959 95.9362 90.3582 152.2043 155.8519 110.0712 108.1016 85.3229 97.3054 145.6473 88.7614 97.0627 86.6083 83.2335 150.2061 101.8707 97.5178 83.6058 81.8665 138.5496 109.96 137.1758 98.3337 96.8687 157.9566 154.0538 106.0159 114.6484 82.7719 100.7353 146.4688 83.155 82.5295 84.0696 104.7622 97.6423 144.2754 98.0754 136.711 83.6328 81.9733 99.2015 131.1361 97.7113 99.9809 100.8045 92.8666 159.5146 150.719 108.8698 110.3587 78.4935 104.2984 150.3999 84.9048 83.2367 83.6727 103.6332 145.3332 97.1119 93.4898 83.7444 84.6553 132.5951 106.3462 137.1137 101.2453 97.759 164.1081 147.343 108.7214 110.7179 81.7157 92.3885 108.6556 151.4569 84.4154 160.9868 137.0633 82.5089 86.0698 107.1923 93.4469 140.6202 94.5543 135.4034 79.0285 78.1757 122.5914 126.3317 92.597 109.2573 140.2645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 2 4 6 14 17 20 7 5 5 3 2 4 6 14 17 20 7 5 5 3 1 1 1 1 1 1 17 20 23 26 1 1 1 1 1 1 17 20 23 26 8 10 12 23 26 29 9 9 13 13 8 10 12 23 26 29 9 9 13 13 4 2 2 8 10 12 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.8476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6354 178.6054 183.5257 170.8847 173.8931 187.4085 186.2945 195.2023 193.6712 183.8207 181.4162 176.226 182.9673 186.239 176.3098 167.7964 194.4198 179.3397 179.4493 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 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 35 35 35 35 35 35 35 35 35 35 35 35 1 1 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 1 4 5 12 13 20 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 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 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 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 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 20 14 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 27 28 1 2 10 11 14 30 31 23 17 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 36 36 36 36 36 36 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 177.9236 -0.3446 81.881 -83.8823 104.8545 -73.4138 8.8118 -156.9514 2.0404 -176.2279 -94.0022 100.2345 -81.2929 100.4388 -177.3355 16.9012 39.6334 -138.6348 -56.4092 137.8275 -138.3075 43.4242 125.6498 -40.1134 -96.8278 95.3757 25.7918 162.4918 -177.794 14.4095 -55.1744 81.5256 2.7201 -165.0763 125.3397 -97.9602 67.1617 -100.6348 -170.2187 -33.5187 138.3154 -29.481 -99.065 37.6351 138.0428 -29.7537 -99.3376 37.3624 -39.9196 152.2839 82.7 -140.6 100.979 -93.4408 -16.5595 -164.057 -178.9777 -13.3975 63.4838 -84.0136 -67.7213 97.8589 174.7401 27.2427 -0.1145 165.4656 -117.6531 94.8495 -135.7895 29.7906 106.6719 -40.8255 -135.7763 29.8039 106.6851 -40.8123 42.0993 -152.3205 -75.4392 137.0634 179.8232 0.4834 -89.5091 86.2463 -106.4685 74.1918 -15.8007 159.9546 -4.2131 176.4471 86.4546 -97.79 76.9629 -102.3768 167.6306 -16.614 -41.6612 138.9991 49.0066 -135.2381 136.1245 -43.2152 -133.2077 42.5476 136.2231 -43.1166 -133.1091 42.6462 178.6608 -0.7885 78.9751 -84.9695 99.427 -80.0223 -0.2587 -164.2032 -76.1186 104.4321 -175.8043 20.2512 -1.994 178.5567 -101.6797 94.3758 41.3517 -138.0976 -58.334 137.7215 -136.8569 43.6938 123.4574 -40.4871 -138.6091 41.9415 121.7051 -42.2394 -103.1933 76.2218 -0.8994 156.3956 -179.9176 -0.5026 -77.6238 79.6713 79.8819 -100.703 -177.8242 -20.5291 1.4543 -179.1307 103.7481 -98.9568 136.4842 -44.1008 -121.222 36.0731 -41.7402 137.6748 60.5536 -142.1513 -77.8557 53.1983 110.0262 0.2323 -147.13 -97.5233 -52.4226 -109.5442 0.4652 129.3567 5.8489 143.2326 95.4384 -74.0516 -81.3376 -60.3368 -171.082 22.1075 -115.7106 82.37 101.5569 60.4837 171.2204 -22.3256 -86.6718 -102.5072 115.8914 33.2351 88.4665 -20.4342 72.9355 -173.2704 -122.9199 -66.3495 -11.1181 -120.0188 -26.6491 87.145 137.4955 -33.6671 -88.5678 20.3151 173.5261 123.3891 -73.3938 65.729 10.8283 119.7112 -87.0778 -137.2148 26.0023 -78.2115 52.3807 -3.1119 -122.4167 109.4679 -113.5925 -161.5951 -10.5238 -51.8937 1.382 126.3451 -107.8363 5.9566 112.3286 161.0094 -77.9778 177.5055 10.7474 -131.8941 110.5328 94.5208 72.094 -179.6508 -10.4978 -109.3325 -96.6945 124.9426 47.3505 103.4458 -10.2148 108.4904 -154.8369 -106.5042 139.0685 -164.8362 81.5031 -159.7917 -63.119 -14.7863 -44.4966 -98.2122 10.206 155.7745 106.2483 -97.7371 -142.8083 163.4761 -88.1056 57.4628 7.9367 163.9512 -8.36 -96.1145 161.6047 107.9232 116.0081 28.2536 -74.0272 -127.7087 -151.891 120.3545 18.0737 -35.6079 -107.3829 164.8625 62.5818 8.9002 38.0553 -49.6992 -151.98 154.3385 0.6735 -120.4192 -46.9361 116.0199 152.5602 120.2812 -0.8115 72.6716 -124.3724 -87.8321 -118.6505 120.2569 -166.26 -3.3041 33.2362 -153.4252 85.4821 158.9652 -38.0789 -1.5386 49.6274 -71.4653 2.0178 164.9737 -158.486 8.0974 -113.0597 156.475 115.8791 96.3721 -24.785 -115.2503 -155.8462 -160.1996 78.6433 -11.822 -52.4179 -108.4945 130.3484 39.883 -0.7129 84.7315 -122.342 -12.1353 70.0619 173.9425 -37.5323 0.5482 -118.3227 -46.6593 147.8254 101.9039 112.6867 -6.1841 65.4792 -100.036 -145.9575 -150.6865 90.4426 162.106 -3.4093 -49.3308 -103.8063 137.3228 -151.0138 43.4709 -2.4506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00191 0.00241 0.00266 0.00319 0.00335 0.00378 0.00408 0.00453 0.00496 0.00533 0.00600 0.00632 0.00682 0.00703 0.00739 0.00791 0.00811 0.00921 0.00964 0.01028 0.01083 0.01145 0.01217 0.01318 0.01418 0.01450 0.01526 0.01673 0.01824 0.01880 0.01960 0.02030 0.02188 0.02222 0.02379 0.02488 0.02664 0.02703 0.02811 0.02849 0.02984 0.03264 0.03539 0.03819 0.04017 0.04087 0.04366 0.04600 0.04681 0.05016 0.05055 0.05174 0.05342 0.05476 0.05651 0.05747 0.05803 0.05875 0.06017 0.06149 0.06460 0.06666 0.06827 0.06889 0.07070 0.07253 0.07347 0.07470 0.07569 0.07647 0.07793 0.07979 0.08246 0.08450 0.08499 0.08759 0.08876 0.09028 0.09134 0.09235 0.09527 0.09672 0.09846 0.10020 0.10190 0.10838 0.10949 0.11456 0.11917 0.12860 0.13565 0.14202 0.14238 0.14574 0.15034 0.16242 0.24499 0.24961 0.25423 0.26167 0.26558 Angle between quadratic step and forces= 49.76 degrees. 1 2 0.00053935 0.00000041 0.00000055 0.00000019 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 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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 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 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 4.76841 4.79952 4.85863 4.78743 4.74341 4.74998 5.49113 5.74720 5.68139 5.35894 5.59048 5.56515 4.45095 4.46557 4.69973 4.69387 2.56054 4.40998 4.45022 4.30235 4.48916 4.48447 4.40670 4.49767 4.29620 4.56348 4.58595 4.95355 4.90424 2.55238 4.42967 4.43384 4.72612 4.78521 2.55498 4.46739 4.44898 4.72254 4.80949 2.56802 4.79739 4.72660 5.21070 5.34669 3.79975 4.47706 4.67707 3.85286 4.45192 4.70270 5.14647 3.85647 4.76335 4.88824 3.92384 2.57487 4.56874 4.69518 5.24427 3.86277 4.74307 4.69462 3.81389 1.37830 1.36707 1.75693 1.75018 1.52549 2.19764 2.22320 1.55840 1.39284 1.72573 1.80874 2.27986 1.68171 1.62008 2.25916 1.70389 1.77156 1.67928 2.29283 2.23841 1.57028 1.42382 1.46366 1.59227 1.61086 2.33916 2.29746 1.30969 1.48334 2.29126 2.21771 1.49916 2.19093 2.31175 1.52851 1.50650 2.25369 1.98822 1.29045 2.25869 1.97223 2.04076 1.07296 2.05176 1.76497 1.77008 1.69978 1.54302 1.73710 1.74035 1.76708 1.78573 1.35808 1.25578 1.73272 1.64896 1.73836 1.73669 2.89917 2.55783 1.82005 1.97337 1.47905 1.90106 2.66736 1.69313 1.46675 2.80678 1.43338 1.50905 2.38770 1.89006 2.40555 1.61600 1.65744 1.37726 1.37049 2.40465 1.86664 2.19190 2.38003 1.59476 2.21038 1.71573 1.55517 2.65142 2.69318 1.90484 1.88564 1.48484 1.69980 2.54464 1.59923 1.69481 1.52013 1.44705 1.70205 2.59498 1.76491 2.41160 1.41981 1.41569 1.95851 2.41721 1.67440 1.57705 2.65647 2.72013 1.92111 1.88673 1.48916 1.69830 2.54202 1.54918 1.69406 1.51160 1.45270 2.62159 1.77798 1.70201 1.45920 1.42884 2.41815 1.91916 2.39417 1.71625 1.69068 2.75686 2.68875 1.85033 2.00099 1.44464 1.75816 2.55636 1.45133 1.44041 1.46729 1.82845 1.70418 2.51808 1.71174 2.38606 1.45967 1.43070 1.73139 2.28876 1.70538 1.74500 1.75937 1.62083 2.78405 2.63054 1.90014 1.92612 1.36997 1.82035 2.62497 1.48187 1.45275 1.46036 1.80874 2.53654 1.69492 1.63170 1.46162 1.47751 2.31422 1.85609 2.39309 1.76706 1.70622 2.86423 2.57162 1.89755 1.93239 1.42621 1.61248 1.89640 2.64342 1.47333 2.80975 2.39221 1.44005 1.50220 1.87086 1.63096 2.45428 1.65028 2.36324 1.37931 1.36442 2.13962 2.20490 1.61612 1.90690 2.44808 3.10403 3.13523 3.11725 3.20313 2.98250 3.03501 3.27089 3.25145 3.40692 3.38020 3.20828 3.16631 3.07572 3.19338 3.25048 3.07719 2.92860 3.39327 3.13007 3.13198 3.10535 -0.00602 1.42909 -1.46402 1.83006 -1.28131 0.15380 -2.73932 0.03561 -3.07576 -1.64065 1.74942 -1.41883 1.75299 -3.09509 0.29498 0.69173 -2.41963 -0.98453 2.40554 -2.41392 0.75789 2.19300 -0.70011 -1.68996 1.66462 0.45015 2.83602 -3.10309 0.25149 -0.96297 1.42289 0.04747 -2.88113 2.18759 -1.70973 1.17219 -1.75641 -2.97088 -0.58501 2.41406 -0.51454 -1.72901 0.65686 2.40930 -0.51930 -1.73377 0.65210 -0.69673 2.65786 1.44339 -2.45393 1.76242 -1.63085 -0.28902 -2.86333 -3.12375 -0.23383 1.10800 -1.46631 -1.18196 1.70796 3.04979 0.47547 -0.00200 2.88792 -2.05343 1.65544 -2.36997 0.51994 1.86178 -0.71254 -2.36974 0.52018 1.86201 -0.71231 0.73477 -2.65849 -1.31666 2.39221 3.13851 0.00844 -1.56223 1.50528 -1.85823 1.29489 -0.27577 2.79173 -0.07353 3.07958 1.50892 -1.70676 1.34326 -1.78681 2.92571 -0.28997 -0.72712 2.42599 0.85533 -2.36035 2.37582 -0.75425 -2.32491 0.74260 2.37754 -0.75253 -2.32319 0.74432 3.11822 -0.01376 1.37837 -1.48300 1.73533 -1.39665 -0.00452 -2.86589 -1.32852 1.82268 -3.06836 0.35345 -0.03480 3.11640 -1.77465 1.64717 0.72172 -2.41026 -1.01812 2.40369 -2.38860 0.76260 2.15474 -0.70663 -2.41919 0.73202 2.12416 -0.73722 -1.80106 1.33032 -0.01570 2.72962 -3.14015 -0.00877 -1.35479 1.39053 1.39420 -1.75760 -3.10362 -0.35830 0.02538 -3.12642 1.81075 -1.72712 2.38210 -0.76970 -2.11572 0.62959 -0.72850 2.40288 1.05686 -2.48101 -1.35884 0.92849 1.92032 0.00405 -2.56790 -1.70210 -0.91495 -1.91191 0.00812 2.25770 0.10208 2.49988 1.66571 -1.29244 -1.41961 -1.05308 -2.98594 0.38585 -2.01953 1.43763 1.77250 1.05564 2.98836 -0.38965 -1.51271 -1.78909 2.02269 0.58006 1.54403 -0.35664 1.27296 -3.02414 -2.14536 -1.15802 -0.19405 -2.09472 -0.46511 1.52097 2.39975 -0.58760 -1.54580 0.35457 3.02860 2.15355 -1.28096 1.14719 0.18899 2.08935 -1.51979 -2.39485 0.45383 -1.36505 0.91422 -0.05431 -2.13657 1.91057 -1.98256 -2.82037 -0.18368 -0.90572 0.02412 2.20514 -1.88210 0.10396 1.96050 2.81014 -1.36097 3.09805 0.18758 -2.30199 1.92916 1.64970 1.25828 -3.13550 -0.18322 -1.90821 -1.68764 2.18066 0.82642 1.80547 -0.17828 1.89351 -2.70241 -1.85885 2.42720 -2.87693 1.42250 -2.78889 -1.10163 -0.25807 -0.77661 -1.71413 0.17813 2.71878 1.85438 -1.70583 -2.49247 2.85320 -1.53773 1.00291 0.13852 2.86149 -0.14591 -1.67751 2.82053 1.88361 2.02472 0.49312 -1.29202 -2.22894 -2.65100 2.10058 0.31545 -0.62147 -1.87419 2.87739 1.09226 0.15534 0.66419 -0.86741 -2.65255 2.69371 0.01175 -2.10171 -0.81919 2.02493 2.66268 2.09930 -0.01416 1.26836 -2.17071 -1.53296 -2.07084 2.09888 -2.90179 -0.05767 0.58008 -2.67778 1.49194 2.77447 -0.66460 -0.02685 0.86616 -1.24730 0.03522 2.87933 -2.76610 0.14133 -1.97326 2.73100 2.02247 1.68201 -0.43258 -2.01150 -2.72003 -2.79601 1.37258 -0.20633 -0.91487 -1.89359 2.27501 0.69609 -0.01244 1.47884 -2.13527 -0.21180 1.22281 3.03587 -0.65506 0.00957 -2.06512 -0.81436 2.58004 1.77856 1.96675 -0.10793 1.14283 -1.74596 -2.54744 -2.62998 1.57852 2.82928 -0.05950 -0.86098 -1.81176 2.39674 -2.63569 0.75871 -0.04277 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 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7.497044 9.866478 9.336746 7.872086 9.890575 10.036495 5.664026 6.613922 7.711663 3.031010 3.314048 2.696612 2.977283 3.132110 2.677972 5.643103 6.814157 7.828739 0.000000 3.949292 5.037369 8.095451 2.833956 5.379758 2.844871 5.389731 4.146974 1.350659 6.007885 6.080195 6.054794 5.991404 4.978326 6.450044 7.386695 3.141295 3.625221 4.315142 3.121276 3.673311 4.331434 4.936645 6.101715 7.330656 6.419927 8.440557 8.595093 6.361831 8.516255 8.425698 7.205525 0.000000 3.982319 2.681052 5.512249 4.874510 7.825232 2.751910 5.348607 6.055078 6.048655 4.575117 1.352038 6.001155 5.682543 3.066220 3.973810 4.367430 4.843891 5.807501 7.102496 6.434448 8.121692 8.696456 6.147158 8.190900 8.404618 4.840434 5.938854 7.157160 3.114578 3.972245 4.367471 6.868840 5.283931 0.000000 4.061164 4.591950 1.354980 6.180100 5.793150 6.147885 5.808516 5.111962 7.861318 2.717315 5.506148 2.734884 5.513812 4.863326 6.938751 5.471379 6.298607 8.547683 8.311983 6.332602 8.549270 8.356976 4.938574 7.177994 5.912987 3.053126 4.354711 3.853478 3.055853 4.374033 3.898284 5.653868 8.002519 6.132482 0.000000 5.599354 6.612366 6.494844 5.271861 2.745764 7.902889 8.846295 5.744963 7.323061 6.854627 9.377555 3.842720 4.522314 8.384409 10.915712 10.305496 7.805660 9.942473 9.279783 4.737292 5.418112 5.734002 3.081185 2.673717 1.362560 4.986748 6.265300 4.619845 7.352879 9.228753 9.454157 4.013708 7.587653 9.116263 6.087726 0.000000 H5Mo7S24(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.063,.0996,.024;-.4126,-1.6551,1.7738;-1.0082,-3.6401,-1.5768;1.8636,.6216,1.7374;3.585,.829,-1.6197;-1.3128,1.4337,1.7379;-2.8208,2.4803,-1.5352;.5066,1.9938,-1.5988;.9949,3.8013,1.1644;-1.6832,-.4664,-1.688;-3.5449,-.978,1.7327;1.2631,-1.2915,-1.6915;2.5706,-2.5105,1.7216;-2.7825,.6881,.0305;-5.1225,1.5364,.5301;-5.0423,.0759,-.8496;-1.132,2.8946,-.0707;-2.1039,4.7886,.9691;-1.2336,5.2528,-.8153;2.3927,1.9976,-.0717;4.2174,3.109,.9209;3.6587,4.0026,-.8267;2.785,-.696,.0166;5.2117,-.7278,.6977;4.781,-2.1511,-.7515;.6898,-2.7916,.0301;.7376,-5.0971,.7564;2.0253,-4.7213,-.786;-1.9771,-2.0242,.0417;-3.4033,-3.9964,.6549;-4.1927,-2.8029,-.7684;3.3708,-3.4466,1.147;.838,3.1894,2.3583;-2.7145,-.701,2.7631;-.7772,-2.842,-2.6471;5.0982,-1.4479,-1.8747; 0.0482768 0.0453005 0.0265478 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 956 956 956 956 956 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -10036.1172980585 -10036.1172980585 0.000000000033 -10036.1172980587 -0.000000000226 -10036.1172980589 -0.000000000160 -10036.1172980585 0.000000000411 -10036.1172981 5 -0.0000 9.701699545358e+03 -4.955432755666e+04 1.690968051658e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14898167808 LenX= 14896221061 LenY= 14895263599 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10778 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14898167808 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 750000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.95D-13 1.00D-09 XBig12= 7.98D+05 5.02D+02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.95D-13 1.00D-09 XBig12= 2.17D+06 2.00D+02. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 7.63D+04 1.57D+01. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 2.02D+03 2.45D+00. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 4.16D+01 2.62D-01. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 1.96D-01 2.31D-02. 108 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 1.20D-03 1.09D-03. 69 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 2.96D-06 4.21D-05. 10 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 8.57D-09 2.21D-06. 3 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 2.18D-11 9.88D-08. 2 vectors produced by pass 10 Test12= 2.95D-13 1.00D-09 XBig12= 6.03D-14 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 840 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 857.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1042.015 15.652 1087.289 -7.542 -6.641 443.378 12504.246 1419.327 18670.224 -118.113 -459.712 1988.352 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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1.86834 1.87763 1.88713 1.89522 1.90205 1.90732 1.90962 1.93256 1.93872 1.94266 1.95218 1.96917 1.97431 1.97964 1.99266 1.99465 2.02178 2.02243 2.04224 2.05367 2.07473 2.08460 2.08727 2.11358 2.13359 2.15055 2.16745 2.21875 2.23400 2.27058 2.29808 2.30126 2.32780 2.33363 2.34370 2.35086 2.35544 2.37065 2.37331 2.39025 2.40815 2.42182 2.42608 2.44411 2.44741 2.45674 2.45939 2.47242 2.47820 2.47903 2.49029 2.49240 2.49694 2.50334 2.51221 2.51745 2.54624 2.55802 2.56145 2.56476 2.57451 2.57994 2.58485 2.58909 2.59564 2.59801 2.60143 2.60471 2.60756 2.61101 2.61579 2.62335 2.62465 2.62778 2.63140 2.63477 2.63790 2.63983 2.64984 2.65423 2.66337 2.66807 2.67388 2.68315 2.68576 2.68827 2.69202 2.69550 2.70101 2.71233 2.71743 2.72146 2.72559 2.73384 2.74536 2.75104 2.75339 2.75651 2.76219 2.77504 2.77991 2.78100 2.78904 2.79488 2.80878 2.81423 2.81943 2.82591 2.83659 2.84411 2.85448 2.85925 2.86496 2.86950 2.87495 2.87852 2.88603 2.90146 2.91294 2.92414 2.93151 2.93588 2.95632 2.96653 2.96930 2.97385 2.97803 3.00036 3.00676 3.01793 3.03759 3.04192 3.05945 3.06722 3.07417 3.07831 3.08338 3.08614 3.08903 3.10119 3.10328 3.12123 3.12805 3.13812 3.16103 3.18047 3.19559 3.21586 3.24267 3.28051 3.32555 3.37726 3.39823 3.45684 3.48473 3.55537 25.00385 25.22905 25.27616 25.35844 25.43623 25.44351 25.49364 85.05362 85.13009 85.14768 85.17680 85.20435 85.20859 85.22727 1-A. 3.49780728e-01 -1.07297913e+00 8.61288033e-02 1.04201537e+03 1.56520125e+01 1.08728924e+03 -7.54209342e+00 -6.64074419e+00 4.43377586e+02 -0.0016 -0.0014 0.0012 3.5017 6.7989 7.4011 33.6532 39.7706 42.9247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6198 39.7382 42.9097 50.5418 55.7544 58.8124 61.6707 67.7959 77.9128 87.8061 93.4012 102.0875 106.2917 110.5571 120.6684 123.8464 124.6881 125.7632 129.0220 131.4953 134.1335 138.7044 144.7801 147.2544 150.0006 157.0851 158.8715 164.1243 169.0290 170.5146 177.7003 182.8489 187.4081 188.4238 193.1714 201.2232 206.0868 209.8608 218.3852 224.6764 225.4464 231.2022 238.0582 244.4249 246.8514 248.0444 251.4791 252.9708 259.6201 260.5190 265.9874 266.4370 272.1793 278.1211 283.5643 285.5421 289.0242 294.7024 295.9762 300.3041 314.0380 316.9868 322.8105 328.0193 331.7465 332.7759 336.6095 337.6291 348.6071 353.5089 360.4261 364.7610 374.8969 380.8946 415.8595 420.8852 424.3951 433.2848 443.1285 449.6350 470.3181 501.9326 551.0004 553.6620 560.0467 564.7969 577.3515 589.5012 597.3368 602.0578 621.0561 622.7874 652.7478 696.7415 707.0876 725.5854 847.8912 2571.9875 2595.6582 2620.8600 2658.3953 2678.8110 30.7831 28.9476 24.1874 28.4992 30.8238 32.3394 30.5458 32.7982 32.3057 33.2150 32.9239 36.1666 36.1477 31.4525 32.5751 31.2086 37.5193 33.9180 25.9974 38.2190 27.4721 21.0162 35.8889 35.2361 32.9341 31.7243 32.4239 39.1649 39.1235 34.5835 30.1815 25.7343 18.5817 30.0215 29.0632 31.9395 23.0871 25.5461 29.6986 23.4506 21.9058 30.0933 28.2471 30.2660 26.7734 27.5042 26.1598 30.2211 29.9001 30.4315 32.1537 30.5318 32.7590 32.6455 30.5034 29.2973 30.7307 36.5088 28.7222 32.7107 32.9651 34.1410 34.7169 35.6735 36.0699 31.7607 34.6226 36.1803 35.5263 35.8499 36.7575 36.1628 36.8612 36.8514 34.0117 33.0254 32.9723 31.9015 27.4084 23.3117 22.6982 16.6183 1.1102 13.2370 24.7459 28.2997 16.8452 25.0436 1.0611 1.1089 1.0541 1.0758 1.0432 1.0473 1.0405 1.0403 1.0529 1.0390 1.0378 1.0382 1.0380 1.0381 0.0205 0.0269 0.0262 0.0429 0.0565 0.0659 0.0684 0.0888 0.1155 0.1509 0.1692 0.2221 0.2406 0.2265 0.2795 0.2820 0.3437 0.3161 0.2550 0.3894 0.2912 0.2382 0.4432 0.4502 0.4366 0.4612 0.4822 0.6216 0.6586 0.5924 0.5615 0.5069 0.3845 0.6280 0.6390 0.7620 0.5777 0.6629 0.8345 0.6975 0.6560 0.9478 0.9432 1.0654 0.9612 0.9970 0.9747 1.1395 1.1874 1.2169 1.3403 1.2770 1.4299 1.4878 1.4451 1.4074 1.5125 1.8682 1.4825 1.7381 1.9154 2.0212 2.1315 2.2615 2.3389 2.0723 2.3113 2.4300 2.5437 2.6396 2.8134 2.8348 3.0524 3.1500 3.4655 3.4469 3.4990 3.5286 3.1710 2.7768 2.9582 2.4668 0.1986 2.3907 4.5730 5.3188 3.3083 5.1276 0.2231 0.2368 0.2396 0.2458 0.2619 0.2996 0.3065 0.3227 0.4460 4.0495 4.1195 4.2017 4.3219 4.3891 0.2637 0.1212 0.3408 0.2357 0.1678 0.1018 1.0485 2.3148 2.1796 0.6799 1.8844 0.5055 0.0536 1.2743 0.2443 1.1387 0.4236 0.6563 0.1167 0.0662 0.0523 1.6430 0.4447 0.3973 0.0386 0.2591 0.7670 0.0711 0.5862 0.7298 1.5765 1.1781 0.6384 0.5811 1.9659 0.2622 1.3661 0.3877 6.1009 1.7964 1.6093 19.3759 0.7367 3.4709 1.9806 2.0384 0.7887 3.0102 1.3833 11.5063 3.1911 1.4195 1.4895 5.1483 1.0321 1.1764 2.2427 0.6686 0.5968 0.4007 1.0129 1.8494 3.7860 5.8386 6.1901 1.1276 1.4796 1.6545 0.6308 10.8057 0.1457 2.2334 2.8550 1.5191 8.3242 9.6010 0.5023 0.5788 3.6588 4.6274 13.7610 7.2751 29.4827 138.5810 71.8625 130.5064 63.9610 99.5387 1.8767 5.5874 22.6208 1.5947 0.7197 6.7179 17.7453 21.7955 3.3948 2.9565 5.5397 2.9429 0.9335 0.3190 -0.01 -0.01 0.02 0.00 -0.06 -0.01 -0.02 0.03 -0.05 -0.02 -0.06 0.05 -0.01 0.05 0.07 -0.03 0.00 0.03 -0.02 -0.01 0.05 -0.01 -0.04 0.01 -0.05 -0.07 0.18 -0.03 0.01 0.03 0.02 -0.04 0.04 -0.01 0.04 -0.00 0.01 -0.06 -0.04 -0.02 -0.01 0.05 0.02 0.03 0.12 -0.04 0.03 0.11 0.04 -0.03 -0.01 0.14 0.27 -0.40 0.49 -0.14 -0.33 -0.07 0.00 0.08 -0.07 0.13 -0.05 -0.27 0.10 0.01 -0.01 0.00 0.02 -0.01 0.02 0.06 0.03 0.06 0.00 0.01 -0.01 -0.04 0.04 -0.04 -0.14 0.01 0.04 -0.14 -0.01 -0.02 0.00 0.04 -0.04 -0.01 -0.02 -0.02 0.04 0.02 -0.03 -0.07 -0.08 -0.16 0.13 0.04 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.11 0.03 -0.03 0.02 -0.00 0.04 0.03 0.01 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0.667728e+01 0.824600 1.898711 2 0.573071e+01 0.758209 1.745840 3 0.534656e+01 0.728075 1.676454 4 0.462037e+01 0.664676 1.530474 5 0.423914e+01 0.627277 1.444360 6 0.404711e+01 0.607145 1.398002 7 0.388494e+01 0.589384 1.357108 8 0.358381e+01 0.554345 1.276426 9 0.319096e+01 0.503921 1.160321 10 0.289523e+01 0.461683 1.063065 11 0.275608e+01 0.440293 1.013811 12 0.257076e+01 0.410062 0.944202 13 0.249214e+01 0.396573 0.913142 14 0.241862e+01 0.383567 0.883196 15 0.226556e+01 0.355176 0.817822 16 0.222275e+01 0.346890 0.798744 17 0.221179e+01 0.344743 0.793800 18 0.219800e+01 0.342028 0.787549 19 0.215767e+01 0.333985 0.769029 20 0.212844e+01 0.328061 0.755388 21 0.209848e+01 0.321905 0.741213 22 0.204937e+01 0.311620 0.717532 23 0.198906e+01 0.298648 0.687662 24 0.196598e+01 0.293579 0.675991 25 0.194129e+01 0.288091 0.663354 26 0.188176e+01 0.274564 0.632208 27 0.186762e+01 0.271290 0.624667 28 0.182793e+01 0.261959 0.603184 29 0.179320e+01 0.253629 0.584003 30 0.178310e+01 0.251175 0.578353 31 0.173675e+01 0.239736 0.552014 32 0.170590e+01 0.231955 0.534096 33 0.168010e+01 0.225334 0.518851 34 0.167453e+01 0.223893 0.515532 35 0.164933e+01 0.217307 0.500369 36 0.160950e+01 0.206691 0.475924 37 0.158706e+01 0.200594 0.461885 38 0.157042e+01 0.196017 0.451346 39 0.153513e+01 0.186146 0.428617 40 0.151095e+01 0.179251 0.412741 41 0.150810e+01 0.178429 0.410848 42 0.148739e+01 0.172426 0.397025 43 0.146417e+01 0.165591 0.381288 44 0.144389e+01 0.159535 0.367342 45 0.143647e+01 0.157296 0.362188 46 0.143288e+01 0.156209 0.359685 47 0.142275e+01 0.153130 0.352595 48 0.141845e+01 0.151815 0.349567 49 0.139995e+01 0.146114 0.336440 50 0.139754e+01 0.145363 0.334710 51 0.138321e+01 0.140890 0.324410 52 0.138207e+01 0.140529 0.323580 53 0.136778e+01 0.136018 0.313192 54 0.135371e+01 0.131526 0.302850 55 0.134141e+01 0.127562 0.293722 56 0.133707e+01 0.126156 0.290484 57 0.132961e+01 0.123723 0.284883 58 0.131787e+01 0.119871 0.276014 59 0.131530e+01 0.119026 0.274067 60 0.130679e+01 0.116205 0.267572 61 0.128157e+01 0.107744 0.248089 62 0.127650e+01 0.106020 0.244119 63 0.126679e+01 0.102704 0.236486 64 0.125846e+01 0.099838 0.229885 65 0.125268e+01 0.097842 0.225289 66 0.125112e+01 0.097298 0.224037 67 0.124539e+01 0.095304 0.219445 68 0.124389e+01 0.094781 0.218241 69 0.122843e+01 0.089350 0.205736 70 0.122190e+01 0.087037 0.200410 71 0.121307e+01 0.083885 0.193152 72 0.120774e+01 0.081973 0.188751 73 0.119588e+01 0.077688 0.178883 74 0.118923e+01 0.075268 0.173310 75 0.115529e+01 0.062691 0.144352 76 0.115101e+01 0.061079 0.140638 77 0.114810e+01 0.059978 0.138105 78 0.114100e+01 0.057286 0.131906 79 0.113359e+01 0.054454 0.125386 80 0.112892e+01 0.052665 0.121265 81 0.111527e+01 0.047378 0.109093 82 0.109737e+01 0.040353 0.092915 83 0.107529e+01 0.031527 0.072594 84 0.107426e+01 0.031110 0.071633 85 0.107185e+01 0.030133 0.069383 86 0.107010e+01 0.029426 0.067756 87 0.106571e+01 0.027640 0.063643 88 0.106174e+01 0.026018 0.059908 89 0.105931e+01 0.025024 0.057620 90 0.105790e+01 0.024444 0.056285 0.100000e+01 0.000000 0.000000 0.218756e+10 9.339959 21.506051 0.113903e+09 8.056533 18.550853 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8891 -2.7272 0.2189 2.8768 -534.1406 -553.3232 -475.8505 -9.1030 -8.0018 7.7410 -13.0359 -32.2184 45.2543 -9.1030 -8.0018 7.7410 50.6099 -22.7054 1.5537 -1.6075 -53.4861 -29.7496 1.1633 -3.2185 11.3794 8.2246 -23378.4221 -22518.9433 -3777.3841 -311.8904 -154.0049 -43.1786 -104.9896 -69.3823 71.0072 -7588.5553 -4309.1176 -4087.1824 163.8308 -57.5737 0.5164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.1172981 0. 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