Gaussian 16 GINC-NODE1332 RRABBAN Checking optimization ES64L-G16RevC.02 30-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 105 C1[X(H6Mo7S24)] C1[X(H6Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 0 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;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.045,.123,.023;-.251,-1.684,1.774;-.671,-3.72,-1.552;1.808,.756,1.726;3.485,1.137,-1.63;-1.434,1.321,1.731;-3.037,2.229,-1.538;.324,2.039,-1.606;.654,3.883,1.153;-1.647,-.609,-1.691;-3.435,-1.277,1.739;1.336,-1.166,-1.718;2.8,-2.264,1.734;-2.838,.448,.026;-5.244,1.083,.53;-5.03,-.37,-.845;-1.391,2.793,-.077;-2.527,4.579,.986;-1.73,5.134,-.806;2.194,2.192,-.067;3.916,3.429,.972;3.341,4.281,-.794;2.805,-.489,-.03;5.299,-.377,.667;4.839,-1.745,-.828;.965,-2.705,.03;1.238,-5.019,.748;2.468,-4.482,-.788;-1.781,-2.18,.047;-3.004,-4.278,.681;-3.912,-3.168,-.741;3.678,-3.116,1.14;.548,3.262,2.348;-2.626,-.92,2.763;-.534,-2.923,-2.638;5.602,.717,-.093;.854,-5.967,1.567; g16 Output=9_tmp.log NProcShared=24 mem=111gb chk=9.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 37 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 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 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R64 R65 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 23 24 24 26 26 26 27 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 26 25 36 27 28 29 28 37 30 31 31 2.5335 2.5316 2.5573 2.5303 2.5172 2.5218 2.9013 3.0333 2.9845 2.8275 2.9739 2.9392 2.3585 2.36 2.4919 2.482 1.354 2.3294 2.3722 2.2853 2.3804 2.3749 2.3318 2.3786 2.272 2.4182 2.4267 2.6236 2.5922 1.3509 2.3418 2.3466 2.5033 2.5326 1.353 2.3379 2.3583 2.5025 2.5427 1.36 2.5389 2.4965 2.7574 2.8327 2.0119 2.3686 2.4752 2.0383 2.3611 2.4916 2.75 2.0434 2.592 2.5202 2.8809 2.078 1.3661 2.4382 2.467 2.7958 2.0397 1.3103 2.5098 2.4775 2.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 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 26 29 17 17 17 20 14 29 23 26 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 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 23 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 26 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 3 3 8 9 9 9 11 11 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 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 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 24 24 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 27 27 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 29 35 35 20 20 33 33 34 34 32 32 7 11 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 9 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 13 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 36 36 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 37 37 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 78.1576 78.7527 100.6411 99.9268 87.8844 126.5324 126.8282 88.4312 80.5804 99.6108 103.6337 131.5524 97.5717 91.1891 128.5408 97.9914 101.6687 96.4202 132.7218 128.5223 90.1322 81.7176 83.4619 91.4561 92.5332 133.4304 131.8422 74.0607 85.1417 131.6871 125.4792 86.1591 124.52 132.0305 87.989 85.5939 129.6355 114.4522 74.316 130.6928 113.3198 115.8846 115.9117 101.713 101.3466 97.2303 88.3612 99.3564 99.3851 101.1564 102.0767 97.7695 93.701 99.5747 99.236 146.6606 104.2571 113.0561 84.4348 109.0125 152.8696 96.6101 84.1693 161.0798 82.182 86.7022 136.9497 108.1794 137.7662 92.4561 95.1394 79.0767 78.6711 137.4542 106.9783 125.7447 136.5828 91.5033 126.4018 98.3758 88.9249 151.1605 155.1003 109.1793 107.8484 85.0166 96.8446 145.3726 91.7081 97.3719 86.9141 82.7135 97.5054 149.2069 101.8768 138.1465 81.3825 81.4829 111.8888 138.026 96.1631 90.5882 151.0537 157.1485 109.6009 108.7598 86.6426 96.0335 144.8596 88.4222 163.4648 97.5169 85.8388 83.2121 150.9396 102.8593 96.7928 83.3624 82.1764 139.6091 110.0473 135.9743 98.2559 97.9529 157.6415 154.3692 105.0175 114.9835 81.3514 100.5247 146.6295 96.8833 83.7994 163.5134 82.898 84.0904 136.2089 107.596 97.6425 144.2198 97.7115 134.4708 80.9683 82.6066 100.0947 131.3704 127.4646 129.9539 97.9734 95.6481 100.14 100.5295 93.4343 159.6931 150.7718 107.8956 110.2849 78.5481 90.6708 104.5264 150.5902 84.1762 136.0051 82.755 84.0351 105.6648 145.0857 97.3802 92.0905 83.48 84.6903 132.2354 131.6548 99.0933 118.8809 106.6428 137.365 146.9188 146.9158 101.7163 97.5746 163.6945 147.5902 108.1743 111.3624 81.927 93.001 107.8631 150.9497 84.9918 160.6825 137.538 82.0683 86.1199 107.062 93.734 140.7628 94.6187 135.4366 79.1081 78.0499 122.7292 126.5523 92.6743 108.8548 140.1736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 2 4 6 14 17 20 1 7 3 2 4 6 14 17 20 1 7 3 1 1 1 1 1 1 14 17 26 1 1 1 1 1 1 14 17 26 8 10 12 23 26 29 15 9 13 8 10 12 23 26 29 15 9 13 4 2 2 8 10 12 7 1 1 4 2 2 8 10 12 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7988 178.6796 183.9892 171.3008 173.5829 181.7567 187.3007 193.9639 183.0321 182.5306 175.4065 184.6877 185.7033 175.6022 194.1459 167.7386 178.0926 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 D350 D351 D352 D353 D354 D355 D356 D357 D358 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 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 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 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 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 17 33 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 1 32 32 32 32 32 32 32 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 8 9 9 9 9 9 21 21 21 21 21 22 22 22 22 22 1 4 5 12 13 20 26 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 1 2 3 12 13 23 29 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 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 2 3 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 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 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 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 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 26 26 26 26 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 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 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 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 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 23 23 23 23 24 24 24 24 24 24 24 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 27 27 27 27 27 27 27 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 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 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 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 23 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 5 8 21 22 23 1 4 5 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 26 1 4 5 12 20 24 25 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 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 36 36 36 36 36 36 36 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 37 37 37 37 37 37 37 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 178.0821 0.1242 -83.2756 105.9703 -71.9877 -155.3874 1.7471 -176.2109 100.3894 -81.317 100.725 17.3253 39.6408 -138.3172 138.2831 -138.3393 43.7027 -39.697 -96.9377 95.3238 25.4915 162.2287 -177.7789 14.4826 -55.3496 81.3875 2.7147 -165.0239 125.1439 -98.119 66.1209 -101.6176 -171.4499 -34.7127 138.5334 -29.2052 -99.0374 37.6997 136.7546 -30.9839 -100.8162 35.921 -39.8966 152.3648 82.5326 -140.7303 100.5035 -94.6174 -17.3427 -165.5804 -178.7582 -13.8791 63.3956 -84.8421 -66.8729 98.0062 175.2809 27.0432 -0.4031 164.476 -118.2493 93.513 -135.4124 29.4667 106.7414 -41.4963 -135.2897 29.5893 106.8641 -41.3736 42.5438 -152.5771 -75.3024 136.4599 -178.788 -1.8115 -87.3932 87.6621 -105.6986 71.2778 -14.3039 160.7515 -2.3852 174.5912 89.0095 -95.9351 79.2464 -103.7772 170.6411 -14.3035 -39.1608 137.8156 52.2339 -132.7107 137.4202 -45.6034 -131.185 43.8703 177.9635 -0.1291 80.3387 -85.3909 99.0745 -79.0181 1.4497 -164.2799 -77.5827 104.3246 -175.2075 19.0629 -2.7931 179.1143 -100.4178 93.8526 40.3803 -137.7123 -57.2444 137.026 -137.8907 44.0167 124.4845 -41.2451 -101.3364 77.645 0.6101 157.2597 -179.366 -0.3847 -77.4195 79.2301 79.7582 -101.2604 -178.2953 -21.6457 2.6017 -178.4169 104.5482 -98.8022 136.871 -44.1476 -121.1825 35.4671 -40.3066 138.6748 61.6399 -141.7105 -77.3374 53.8842 110.6133 1.146 -0.0055 -146.4043 -96.9296 -53.5349 -111.16 -0.2995 129.5188 4.967 142.5661 94.6893 -73.6927 -81.3606 -59.7095 -170.4963 22.6375 -115.1418 81.9989 102.2987 61.2037 171.3896 -22.9008 -85.9099 -103.2419 116.4104 32.7574 87.7893 -20.9532 72.1777 -174.4977 -124.1882 -66.4856 -11.4536 -120.1961 -27.0652 86.2593 136.5689 -33.3581 -88.5017 80.9611 20.8528 175.02 124.8921 -71.6642 65.8558 10.7122 -179.825 120.0667 -85.7661 -135.894 27.5497 -77.8944 52.0974 -3.0716 -121.6817 109.3962 -113.6912 -161.7376 -10.421 -51.7856 1.9895 125.198 -107.9676 6.1562 112.0365 160.821 78.7775 140.3216 -164.458 -50.2776 81.9671 -157.5786 -62.262 -13.8181 -142.5264 163.9284 -87.9782 57.624 8.2173 164.218 -8.4429 -95.8836 162.1992 108.7407 115.7004 28.2598 -73.6574 -127.116 -152.0276 120.5318 18.6146 -34.844 -107.5138 165.0456 63.1283 9.6698 38.2414 -49.1992 -151.1164 155.425 0.7382 -120.5902 -47.0392 115.651 152.2358 119.8969 -1.4314 72.1196 -125.1903 -88.6054 -118.4367 120.2349 -166.2141 -3.5239 33.0609 -153.325 85.3466 158.8976 -38.4122 -1.8273 49.4368 -71.8916 1.6594 164.3496 -159.0656 7.3387 -116.6585 156.1312 114.7113 -40.4913 94.835 -29.1622 -116.3725 -157.7924 47.0051 -161.3365 74.6664 -12.544 -53.9639 150.8336 -109.1317 126.8711 39.6608 -1.7591 -156.9616 -84.3268 -93.9127 10.1178 79.0766 -173.2867 -39.4825 157.7471 0.7598 117.7957 -109.4917 -151.3875 48.7016 -119.4433 -2.4074 130.3052 88.4094 -71.5015 -47.7382 69.2976 -157.9898 160.1145 0.2036 110.7064 -132.2577 0.4549 -41.4409 158.6482 150.793 -92.1711 40.5415 -1.3543 -161.2652 9.1645 15.0529 -91.6283 -160.4761 91.3993 119.3338 -40.8201 0.0969 -118.9348 -47.1297 147.4999 101.8827 113.5543 -5.4774 66.3276 -99.0427 -144.6599 46.7848 -72.2468 -0.4418 -165.8122 148.5707 -150.0545 90.9139 162.7189 -2.6515 -48.2686 -103.1661 137.8022 -150.3927 44.2369 -1.3803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00499 0.00787 0.01067 0.01143 0.01183 0.01217 0.01277 0.01316 0.01479 0.01520 0.01680 0.01763 0.01856 0.01932 0.01961 0.02111 0.02313 0.02430 0.02536 0.02662 0.02809 0.02930 0.03018 0.03190 0.03336 0.03493 0.03631 0.04212 0.04691 0.04911 0.05192 0.05316 0.05699 0.05845 0.06040 0.06231 0.06498 0.06537 0.06663 0.06964 0.07288 0.07428 0.07542 0.07597 0.07901 0.07975 0.08146 0.08414 0.08587 0.08673 0.08812 0.08901 0.09052 0.09109 0.09198 0.09374 0.09474 0.09526 0.09653 0.09781 0.09952 0.10000 0.10090 0.10263 0.10347 0.10450 0.10491 0.10669 0.10781 0.10985 0.11074 0.11293 0.11497 0.11610 0.11665 0.11931 0.12083 0.12212 0.12424 0.12601 0.12735 0.12879 0.13151 0.13441 0.13499 0.13943 0.14217 0.14257 0.14921 0.14989 0.16028 0.16389 0.19652 0.22685 0.24441 0.24717 0.24925 0.24975 0.25335 0.25413 0.25572 0.25853 0.29232 0.30401 -5.44374294e-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 R64 R65 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 A217 A218 A219 A220 A221 A222 A223 A224 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 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-0.00022 -0.00016 0.00004 -0.00021 -0.00022 -0.00015 -0.00009 -0.00010 -0.00034 -0.00035 -0.00028 -0.00022 -0.00034 -0.00058 -0.00060 -0.00052 -0.00046 -0.00020 -0.00044 -0.00046 -0.00038 -0.00032 -0.00052 -0.00013 -0.00001 -0.00012 -0.00028 -0.00005 -0.00015 0.00006 0.00016 0.00005 -0.00041 -0.00063 0.00010 0.00020 0.00009 -0.00037 -0.00059 0.00014 0.00023 0.00013 -0.00034 -0.00056 0.00020 0.00029 0.00019 -0.00028 -0.00050 0.00027 0.00037 0.00026 -0.00020 -0.00042 4.75522 4.81139 4.82107 4.80374 4.75420 4.73845 5.48892 5.77876 5.58134 5.38343 5.59806 5.44903 4.45959 4.44630 4.71959 4.68697 2.55636 4.41326 4.47505 4.29557 4.54499 4.49370 4.40646 4.45545 4.29885 4.56855 4.55384 4.93732 4.91602 2.55275 4.43387 4.41997 4.76787 4.75404 2.55599 4.41508 4.43229 4.74734 4.75404 2.57039 4.76573 4.74254 5.18025 5.38956 3.77890 4.47054 4.66557 3.83146 4.48627 4.66355 5.31109 3.83498 4.86585 4.71607 5.25169 3.92143 2.58134 4.83962 4.70351 5.29642 3.92162 2.58207 4.74901 4.67631 3.81128 1.34690 1.39208 1.77838 1.74813 1.56282 2.22189 2.20410 1.49857 1.40642 1.74604 1.79552 2.29752 1.70920 1.57438 2.23825 1.69737 1.77691 1.67264 2.30680 2.26652 1.58765 1.41388 1.44812 1.57817 1.64895 2.31901 2.29886 1.30404 1.47783 2.28539 2.19596 1.52299 2.18720 2.29281 1.51970 1.50587 2.24556 2.03006 1.29143 2.30212 1.98421 2.00660 1.99624 1.78720 1.81947 1.69486 1.53399 1.75471 1.73784 1.77878 1.79579 1.68764 1.69940 1.76268 1.69435 2.51095 1.83080 1.96688 1.45892 1.93766 2.68891 1.66547 1.48390 2.82465 1.47218 1.53336 2.39664 1.86394 2.37861 1.57986 1.66676 1.35411 1.36988 2.38994 1.93099 2.14319 2.42197 1.56579 2.19211 1.72096 1.54783 2.66388 2.68219 1.90541 1.87024 1.47020 1.72739 2.56780 1.60849 1.68952 1.51512 1.44919 1.69548 2.57943 1.75404 2.40492 1.41659 1.42752 1.97835 2.41733 1.68118 1.59162 2.63549 2.73987 1.88589 1.92843 1.52178 1.66346 2.51454 1.56875 2.87468 1.70282 1.51345 1.45600 2.60879 1.77779 1.71916 1.42747 1.41829 2.43146 1.92150 2.38355 1.67823 1.72503 2.72808 2.71207 1.79379 1.99444 1.44601 1.73320 2.55622 1.72189 1.41765 2.87434 1.45693 1.46723 2.35415 1.91484 1.63913 2.53743 1.73084 2.36427 1.42329 1.45916 1.74863 2.27560 2.20560 2.29262 1.72999 1.68426 1.74529 1.73251 1.67302 2.74476 2.68990 1.87462 1.91881 1.35240 1.57999 1.79429 2.58171 1.45961 2.39193 1.42523 1.47948 1.90751 2.56254 1.75745 1.59417 1.43999 1.46170 2.28335 2.32056 1.75409 2.08280 1.81951 2.39002 1.71704 1.74941 1.77706 1.70668 2.83985 2.59613 1.88846 1.96862 1.43066 1.64403 1.85662 2.61945 1.47790 2.79904 2.39230 1.43239 1.48689 1.87212 1.65223 2.45759 1.65152 2.36396 1.37710 1.36977 2.15755 2.21213 1.62711 1.88032 2.42430 3.09295 3.12528 3.14022 3.22712 3.00082 3.02557 3.23486 3.26879 3.40553 3.18841 3.18721 3.07880 3.21854 3.22211 3.06756 3.34260 2.94405 3.05601 3.10481 -0.00574 -1.40476 1.84310 -1.26745 -2.66647 0.03009 -3.08046 1.80371 -1.39544 1.77719 0.37817 0.68361 -2.42694 2.45723 -2.40810 0.76453 -0.63448 -1.69773 1.64140 0.45881 2.83478 -3.09192 0.24722 -0.93537 1.44059 0.06340 -2.88065 2.21995 -1.68727 1.18430 -1.75975 -2.94234 -0.56638 2.42574 -0.51831 -1.70090 0.67507 2.41811 -0.52595 -1.70854 0.66743 -0.68274 2.65639 1.47380 -2.43341 1.71597 -1.65846 -0.34772 -2.88277 3.13959 -0.23484 1.07590 -1.45915 -1.20345 1.70530 3.01604 0.48099 -0.03742 2.87133 -2.10111 1.64702 -2.38418 0.52458 1.83532 -0.69973 -2.38800 0.52076 1.83150 -0.70356 0.70810 -2.66634 -1.35560 2.39254 -3.10937 -0.02228 -1.57721 1.61726 -1.84957 1.23752 -0.31741 2.87706 -0.03457 3.05252 1.49758 -1.59113 1.39900 -1.79710 2.93115 -0.15756 -0.68827 2.39882 0.84389 -2.24482 2.41236 -0.78374 -2.33867 0.85580 3.10408 0.04808 1.52427 -1.48340 1.74505 -1.31096 0.16524 -2.84243 -1.36468 1.86250 -2.94449 0.33102 -0.05472 -3.11072 -1.63453 1.64099 0.69573 -2.36028 -0.88408 2.39143 -2.40291 0.82427 2.30047 -0.70720 -1.76929 1.35548 0.00079 2.76238 3.13946 -0.01896 -1.37365 1.38794 1.38345 -1.77497 -3.12966 -0.36807 0.03676 -3.12166 1.80684 -1.71475 2.37556 -0.78286 -2.13755 0.62405 -0.73274 2.39203 1.03734 -2.48425 -1.32656 1.00157 1.98114 0.07974 0.05179 -2.54132 -1.69009 -0.92049 -1.93608 0.02337 2.27076 0.12007 2.51963 1.68339 -1.29374 -1.43831 -1.02810 -2.96244 0.39858 -2.00045 1.46382 1.79962 1.07485 2.98202 -0.40006 -1.47181 -1.78940 2.02569 0.57165 1.52202 -0.36505 1.25752 -3.01515 -2.14038 -1.16225 -0.21188 -2.09895 -0.47639 1.53413 2.40891 -0.59454 -1.57143 1.49282 0.36597 3.04011 2.16580 -1.29909 1.15660 0.17971 -3.03922 2.11712 -1.49193 -2.36624 0.45206 -1.32884 0.93315 -0.03044 -2.11053 1.92112 -2.00656 -2.84311 -0.13842 -0.89938 0.04768 2.19316 -1.89769 0.12545 1.94192 2.79186 1.38852 2.53234 -2.78275 -0.81581 1.52340 -2.70249 -1.02753 -0.17794 -2.46306 2.90902 -1.50661 1.07708 0.22431 2.86400 -0.14445 -1.67144 2.81198 1.85851 1.98273 0.45574 -1.34402 -2.29748 -2.66311 2.09309 0.29333 -0.66014 -1.83922 2.91698 1.11722 0.16375 0.67149 -0.85550 -2.65526 2.67446 0.01847 -2.12119 -0.82437 2.00908 2.65387 2.09437 -0.04530 1.25152 -2.19821 -1.55342 -2.06419 2.07933 -2.90704 -0.07359 0.57120 -2.67870 1.46482 2.76165 -0.68809 -0.04330 0.86221 -1.27746 0.01937 2.85281 -2.78558 0.14878 -2.00629 2.73636 1.99078 -0.66621 1.71576 -0.43931 -1.97985 -2.72542 0.90077 -2.80322 1.32490 -0.21564 -0.96121 2.66498 -1.90015 2.22797 0.68743 -0.05814 -2.71514 -1.40214 -1.60250 0.17662 1.29631 -3.02085 -0.66698 2.75506 -0.01510 2.02129 -1.90257 -2.62805 0.80942 -2.07217 -0.03579 2.32354 1.59807 -1.24765 -0.88112 1.15526 -2.76860 2.78911 -0.05661 1.91532 -2.33148 0.02784 -0.69763 2.73984 2.62810 -1.61870 0.74062 0.01515 -2.83057 1.52047 1.72964 -0.12157 -1.24880 3.04362 -2.75630 0.76928 0.01657 -2.08629 -0.81028 2.58932 1.80574 2.06192 -0.04094 1.23507 -1.64851 -2.43210 0.85264 -1.25022 0.02579 -2.85779 2.64181 -2.60888 1.57144 2.84746 -0.03613 -0.81971 -1.85564 2.32468 -2.68249 0.71711 -0.06647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001641 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.183280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 23 24 24 26 26 26 27 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 26 25 36 27 28 29 28 37 30 31 31 2.5164 2.5459 2.5513 2.5421 2.5159 2.5075 2.9049 3.058 2.9534 2.8485 2.9622 2.8837 2.3599 2.3529 2.4975 2.4803 1.3528 2.3354 2.3682 2.2732 2.405 2.378 2.3318 2.3578 2.2748 2.4176 2.4099 2.6128 2.6012 1.3509 2.3463 2.339 2.523 2.5158 1.3526 2.3363 2.3455 2.5122 2.5158 1.3602 2.5219 2.5097 2.7413 2.8517 1.9997 2.3657 2.4689 2.0276 2.374 2.4679 2.8105 2.0294 2.5751 2.4957 2.7792 2.0751 1.366 2.561 2.4891 2.8026 2.0753 1.3664 2.513 2.4746 2.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 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 26 29 17 17 17 20 14 29 23 26 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 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 23 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 26 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 3 3 8 9 9 9 11 11 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 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 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 24 24 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 27 27 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 29 35 35 20 20 33 33 34 34 32 32 7 11 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 9 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 13 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 36 36 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 37 37 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 77.1837 79.7624 101.8889 100.1673 89.5306 127.3051 126.3011 85.8769 80.5916 100.0487 102.8856 131.6431 97.9403 90.2172 128.2518 97.253 101.7999 95.8382 132.1881 129.8658 90.9599 80.9942 82.9607 90.4217 94.4756 132.864 131.6974 74.7065 84.6585 130.9337 125.8119 87.2546 125.303 131.355 87.0776 86.2779 128.6624 116.299 73.9958 131.9087 113.6727 114.9831 114.3821 102.3975 104.2263 97.1056 87.8942 100.5353 99.5827 101.9136 102.8807 96.6768 97.3517 100.9888 97.0853 143.8607 104.893 112.6896 83.5984 111.0262 154.0692 95.4331 85.0064 161.8398 84.36 87.8624 137.3078 106.8093 136.2826 90.5187 95.4808 77.5746 78.4799 136.9415 110.6506 122.7868 138.7749 89.7003 125.597 98.611 88.68 152.5984 153.702 109.1725 107.1619 84.2394 98.9414 147.1006 92.1632 96.8164 86.8061 83.0282 97.15 147.8058 100.5225 137.7937 81.1551 81.7943 113.3382 138.4903 96.328 91.1963 150.9835 157.0047 108.0504 110.493 87.2044 95.2923 144.0584 89.8808 164.6979 97.5641 86.708 83.4221 149.4896 101.8779 98.4893 81.7907 81.2627 139.3241 110.0892 136.5558 96.1673 98.8339 156.3288 155.3719 102.7753 114.2787 82.8488 99.3251 146.4773 98.6541 81.2382 164.6773 83.4712 84.0655 134.8961 109.7109 93.9206 145.3626 99.1463 135.4599 81.5402 83.603 100.2105 130.3951 126.3698 131.3396 99.1061 96.5046 99.9968 99.2768 95.8513 157.253 154.127 107.413 109.9475 77.4924 90.5333 102.7888 147.9073 83.6301 137.043 81.6593 84.7631 109.2856 146.8313 100.7004 91.3431 82.5048 83.7423 130.8341 132.9632 100.5067 119.3375 104.242 136.9334 98.381 100.228 101.8164 97.7919 162.6759 148.7829 108.202 112.7922 81.9696 94.1987 106.3429 150.0574 84.6756 160.368 137.0707 82.0774 85.1858 107.2727 94.6595 140.8444 94.6588 135.4457 78.8917 78.4802 123.6217 126.7527 93.2487 107.7173 138.8866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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6 14 17 20 1 7 1 1 1 1 1 1 14 17 26 1 1 1 1 1 1 14 17 8 10 12 23 26 29 15 9 13 8 10 12 23 26 29 15 9 4 2 2 8 10 12 7 1 1 4 2 2 8 10 12 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0726 179.9298 184.8973 171.9132 173.3554 185.3488 187.291 195.1282 182.6827 182.6124 176.3841 184.4227 184.6143 175.7706 191.5112 168.6794 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 D350 D351 D352 D353 D354 D355 D356 D357 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 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 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 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 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 17 33 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 1 32 32 32 32 32 32 32 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 8 9 9 9 9 9 21 21 21 21 21 22 22 22 22 22 1 4 5 12 13 20 26 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 1 2 3 12 13 23 29 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 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 2 3 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 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 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 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 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 26 26 26 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 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 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 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 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 23 23 23 23 24 24 24 24 24 24 24 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 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 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 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 23 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 5 8 21 22 23 1 4 5 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 26 1 4 5 12 20 24 25 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 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 36 36 36 36 36 36 36 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 37 37 37 37 37 37 37 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 177.9023 -0.3225 -80.4744 105.6083 -72.6165 -152.7685 1.7195 -176.5053 103.3428 -79.9457 101.8294 21.6775 39.1676 -139.0572 140.7909 -137.9618 43.8134 -36.3386 -97.2491 94.0715 26.3209 162.4256 -177.1527 14.1679 -53.5827 82.522 3.639 -165.0404 127.2089 -96.6863 67.8397 -100.8397 -168.5903 -32.4856 138.9874 -29.692 -97.4426 38.6621 138.5293 -30.1501 -97.9008 38.204 -39.1057 152.2149 84.4643 -139.431 98.3187 -95.0288 -19.9084 -165.1689 179.8906 -13.4569 61.6635 -83.5969 -68.9617 97.6909 172.8113 27.5508 -2.157 164.4955 -120.3841 94.3554 -136.6016 30.0509 105.1713 -40.0891 -136.8172 29.8353 104.9557 -40.3048 40.5594 -152.7881 -77.6677 137.0718 -178.1489 -1.2807 -90.347 92.6439 -105.9569 70.9113 -18.155 164.8359 -1.9607 174.9074 85.8412 -91.168 80.1568 -102.975 167.9587 -9.0504 -39.4041 137.4641 48.3978 -128.6113 138.2178 -44.9141 -133.9803 49.0105 177.8557 2.748 87.3142 -84.9717 99.9671 -75.1406 9.4256 -162.8603 -78.165 106.7273 -168.7065 19.0076 -3.1349 -178.2426 -93.6764 94.0377 39.8608 -135.247 -50.6808 137.0333 -137.6667 47.2255 131.7917 -40.4942 -101.3746 77.6564 0.0336 158.2685 179.8691 -1.0999 -78.7227 79.5122 79.2641 -101.7048 -179.3276 -21.0928 2.116 -178.8529 103.5243 -98.2408 136.0981 -44.8709 -122.4937 35.7412 -41.9697 137.0613 59.4386 -142.3266 -76.0131 57.3594 113.4919 4.5414 2.9344 -145.6435 -96.8695 -52.7526 -110.9397 1.327 130.1059 6.8775 144.3873 96.474 -74.119 -82.4036 -58.9026 -169.7346 22.8414 -114.6145 83.8307 103.1138 61.5907 170.8602 -22.9286 -84.3218 -102.5291 116.0689 32.7488 87.2041 -20.9225 72.0481 -172.7876 -122.6652 -66.6091 -12.1538 -120.2804 -27.3098 87.8545 137.9768 -34.0621 -90.0315 85.5457 20.9744 174.2093 124.1152 -74.4089 66.2695 10.3001 -174.1226 121.3061 -85.459 -135.5531 25.9228 -76.1404 53.4491 -1.759 -120.9518 110.0546 -114.9892 -162.9216 -7.9429 -51.5221 2.7363 125.654 -108.7227 7.1946 111.2359 159.9346 79.549 145.0807 -159.4528 -46.781 87.2661 -154.8544 -58.8637 -10.1886 -141.1077 166.6817 -86.3043 61.7375 12.8748 164.1096 -8.2824 -95.7731 161.1384 106.5175 113.6013 26.1105 -76.978 -131.5989 -152.5834 119.9258 16.8373 -37.7835 -105.3654 167.1439 64.0554 9.4345 38.4601 -49.0306 -152.1191 153.26 1.067 -121.5337 -47.2276 115.0814 152.0438 120.0045 -2.5962 71.7098 -125.9812 -89.0187 -118.272 119.1273 -166.5666 -4.2576 32.7048 -153.4743 83.9249 158.231 -39.46 -2.4976 49.4173 -73.1835 1.1226 163.4316 -159.6059 8.5166 -114.962 156.762 114.0335 -38.1857 98.286 -25.1925 -113.4685 -156.197 51.5837 -160.6269 75.8946 -12.3814 -55.1099 152.6708 -108.8853 127.6361 39.3601 -3.3684 -155.5877 -80.36 -91.8191 10.1134 74.3015 -173.0782 -38.2158 157.8431 -0.8628 115.8272 -108.9925 -150.5633 46.3855 -118.7286 -2.0386 133.1417 91.571 -71.4802 -50.4792 66.2108 -158.6089 159.8203 -3.2309 109.7592 -133.5508 1.6295 -39.9413 157.0075 150.5904 -92.7196 42.4607 0.8899 -162.1613 87.1462 99.1086 -6.965 -71.5438 174.4027 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 34 35 36 37 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 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0.0480678 0.0457019 0.0266356 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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37. 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= 960 960 960 960 960 MxSgAt= 37 MxSgA2= 37. 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 37 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 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 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 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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 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 4 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 5 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 6 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 7 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 8 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 9 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 10 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 11 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 12 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 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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 24 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 25 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 26 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 27 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 28 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 29 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 30 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 31 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 32 H 1 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 33 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -10036.5732745236 -10036.5732761068 -0.000001583208 -10036.5719378271 0.001338279781 -10036.5731319375 -0.001194110439 -10036.5732559196 -0.000123982059 -10036.5732796117 -0.000023692141 -10036.5732804941 -0.000000882450 -10036.5732807270 -0.000000232882 -10036.5732807418 -0.000000014756 -10036.5732808459 -0.000000104163 -10036.5732808731 -0.000000027176 -10036.5732808746 -0.000000001444 -10036.5732808755 -0.000000000975 -10036.5732808752 0.000000000371 -10036.5732808757 -0.000000000517 -10036.5732808755 0.000000000226 -10036.5732809 16 -0.0000 9.702035695110e+03 -4.963895891725e+04 1.692669264550e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14898167808 LenX= 14896201218 LenY= 14895233946 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 (Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe) 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 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 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 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 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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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) 0 1-A -10036.5732809 0. 0. 0. 8.591E-9 3.007E-5 -1.0967912,-3.2984183,4.3952095,0.5959546,2.4459879,2.5152247 C01 [X(H6Mo7S24)] 0.4399948 -1.5136215 0.8368975 -0.000056672 -0.000013378 -0.000048918 0.000023652 0.000022340 -0.000019810 -0.000026089 -0.000006407 0.000035406 -0.000014801 -0.000014255 -0.000007255 -0.000032083 -0.000018922 -0.000006123 0.000017580 -0.000016210 -0.000011221 -0.000015543 -0.000001971 0.000005169 0.000022959 0.000029249 0.000021538 -0.000022883 0.000002074 0.000018200 -0.000021172 -0.000049545 0.000015783 0.000062726 -0.000005337 0.000005214 -0.000057996 -0.000000910 0.000016289 -0.000024685 -0.000012197 -0.000032607 -0.000055816 0.000020340 -0.000042533 0.000013243 0.000000968 -0.000014401 0.000002905 0.000018170 0.000021700 -0.000027818 -0.000028192 0.000077581 0.000001811 0.000017139 -0.000054333 0.000004506 -0.000002781 0.000004546 0.000035931 -0.000044141 -0.000029463 -0.000004377 0.000027766 -0.000043742 -0.000005923 -0.000004923 0.000001458 0.000141029 0.000020834 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Gaussian 16 GINC-NODE1332 RRABBAN Checking optimization ES64L-G16RevC.02 105 C1[X(H6Mo7S24)] 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 0 1441.1400000000008 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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 37 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 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 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 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 1.0000000 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Structure from the checkpoint file: "9.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 R64 R65 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 23 24 24 26 26 26 27 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 26 25 36 27 28 29 28 37 30 31 31 2.5164 2.5459 2.5513 2.5421 2.5159 2.5075 2.9049 3.058 2.9534 2.8485 2.9622 2.8837 2.3599 2.3529 2.4975 2.4803 1.3528 2.3354 2.3682 2.2732 2.405 2.378 2.3318 2.3578 2.2748 2.4176 2.4099 2.6128 2.6012 1.3509 2.3463 2.339 2.523 2.5158 1.3526 2.3363 2.3455 2.5122 2.5158 1.3602 2.5219 2.5097 2.7413 2.8517 1.9997 2.3657 2.4689 2.0276 2.374 2.4679 2.8105 2.0294 2.5751 2.4957 2.7792 2.0751 1.366 2.561 2.4891 2.8026 2.0753 1.3664 2.513 2.4746 2.0168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 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 26 29 17 17 17 20 14 29 23 26 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 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 23 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 26 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 3 3 8 9 9 9 11 11 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 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 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 24 24 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 27 27 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 29 35 35 20 20 33 33 34 34 32 32 7 11 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 9 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 13 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 36 36 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 37 37 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 77.1837 79.7624 101.8889 100.1673 89.5306 127.3051 126.3011 85.8769 80.5916 100.0487 102.8856 131.6431 97.9403 90.2172 128.2518 97.253 101.7999 95.8382 132.1881 129.8658 90.9599 80.9942 82.9607 90.4217 94.4756 132.864 131.6974 74.7065 84.6585 130.9337 125.8119 87.2546 125.303 131.355 87.0776 86.2779 128.6624 116.299 73.9958 131.9087 113.6727 114.9831 114.3821 102.3975 104.2263 97.1056 87.8942 100.5353 99.5827 101.9136 102.8807 96.6768 97.3517 100.9888 97.0853 143.8607 104.893 112.6896 83.5984 111.0262 154.0692 95.4331 85.0064 161.8398 84.36 87.8624 137.3078 106.8093 136.2826 90.5187 95.4808 77.5746 78.4799 136.9415 110.6506 122.7868 138.7749 89.7003 125.597 98.611 88.68 152.5984 153.702 109.1725 107.1619 84.2394 98.9414 147.1006 92.1632 96.8164 86.8061 83.0282 97.15 147.8058 100.5225 137.7937 81.1551 81.7943 113.3382 138.4903 96.328 91.1963 150.9835 157.0047 108.0504 110.493 87.2044 95.2923 144.0584 89.8808 164.6979 97.5641 86.708 83.4221 149.4896 101.8779 98.4893 81.7907 81.2627 139.3241 110.0892 136.5558 96.1673 98.8339 156.3288 155.3719 102.7753 114.2787 82.8488 99.3251 146.4773 98.6541 81.2382 164.6773 83.4712 84.0655 134.8961 109.7109 93.9206 145.3626 99.1463 135.4599 81.5402 83.603 100.2105 130.3951 126.3698 131.3396 99.1061 96.5046 99.9968 99.2768 95.8513 157.253 154.127 107.413 109.9475 77.4924 90.5333 102.7888 147.9073 83.6301 137.043 81.6593 84.7631 109.2856 146.8313 100.7004 91.3431 82.5048 83.7423 130.8341 132.9632 100.5067 119.3375 104.242 136.9334 98.381 100.228 101.8164 97.7919 162.6759 148.7829 108.202 112.7922 81.9696 94.1987 106.3429 150.0574 84.6756 160.368 137.0707 82.0774 85.1858 107.2727 94.6595 140.8444 94.6588 135.4457 78.8917 78.4802 123.6217 126.7527 93.2487 107.7173 138.8866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 2 4 6 14 17 20 1 7 3 2 4 6 14 17 20 1 7 3 1 1 1 1 1 1 14 17 26 1 1 1 1 1 1 14 17 26 8 10 12 23 26 29 15 9 13 8 10 12 23 26 29 15 9 13 4 2 2 8 10 12 7 1 1 4 2 2 8 10 12 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.2324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0726 179.9298 184.8973 171.9132 173.3554 185.3488 187.291 195.1282 182.6827 182.6124 176.3841 184.4227 184.6143 175.7706 191.5112 168.6794 175.1078 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 D350 D351 D352 D353 D354 D355 D356 D357 D358 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 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 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 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 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 17 33 33 33 33 33 33 33 1 34 34 34 34 34 34 34 34 34 34 34 34 34 34 1 32 32 32 32 32 32 32 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 8 9 9 9 9 9 21 21 21 21 21 22 22 22 22 22 1 4 5 12 13 20 26 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 1 2 3 12 13 23 29 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 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 2 3 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 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 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 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 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 26 26 26 26 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 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 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 20 20 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 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 23 23 23 23 24 24 24 24 24 24 24 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 27 27 27 27 27 27 27 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 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 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 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 23 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 5 8 21 22 23 1 4 5 8 21 22 23 29 1 6 7 10 15 16 17 1 2 3 10 26 30 31 26 1 4 5 12 20 24 25 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 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 36 36 36 36 36 36 36 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 37 37 37 37 37 37 37 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 177.9023 -0.3225 -80.4744 105.6083 -72.6165 -152.7685 1.7195 -176.5053 103.3428 -79.9457 101.8294 21.6775 39.1676 -139.0572 140.7909 -137.9618 43.8134 -36.3386 -97.2491 94.0715 26.3209 162.4256 -177.1527 14.1679 -53.5827 82.522 3.639 -165.0404 127.2089 -96.6863 67.8397 -100.8397 -168.5903 -32.4856 138.9874 -29.692 -97.4426 38.6621 138.5293 -30.1501 -97.9008 38.204 -39.1057 152.2149 84.4643 -139.431 98.3187 -95.0288 -19.9084 -165.1689 179.8906 -13.4569 61.6635 -83.5969 -68.9617 97.6909 172.8113 27.5508 -2.157 164.4955 -120.3841 94.3554 -136.6016 30.0509 105.1713 -40.0891 -136.8172 29.8353 104.9557 -40.3048 40.5594 -152.7881 -77.6677 137.0718 -178.1489 -1.2807 -90.347 92.6439 -105.9569 70.9113 -18.155 164.8359 -1.9607 174.9074 85.8412 -91.168 80.1568 -102.975 167.9587 -9.0504 -39.4041 137.4641 48.3978 -128.6113 138.2178 -44.9141 -133.9803 49.0105 177.8557 2.748 87.3142 -84.9717 99.9671 -75.1406 9.4256 -162.8603 -78.165 106.7273 -168.7065 19.0076 -3.1349 -178.2426 -93.6764 94.0377 39.8608 -135.247 -50.6808 137.0333 -137.6667 47.2255 131.7917 -40.4942 -101.3746 77.6564 0.0336 158.2685 179.8691 -1.0999 -78.7227 79.5122 79.2641 -101.7048 -179.3276 -21.0928 2.116 -178.8529 103.5243 -98.2408 136.0981 -44.8709 -122.4937 35.7412 -41.9697 137.0613 59.4386 -142.3266 -76.0131 57.3594 113.4919 4.5414 2.9344 -145.6435 -96.8695 -52.7526 -110.9397 1.327 130.1059 6.8775 144.3873 96.474 -74.119 -82.4036 -58.9026 -169.7346 22.8414 -114.6145 83.8307 103.1138 61.5907 170.8602 -22.9286 -84.3218 -102.5291 116.0689 32.7488 87.2041 -20.9225 72.0481 -172.7876 -122.6652 -66.6091 -12.1538 -120.2804 -27.3098 87.8545 137.9768 -34.0621 -90.0315 85.5457 20.9744 174.2093 124.1152 -74.4089 66.2695 10.3001 -174.1226 121.3061 -85.459 -135.5531 25.9228 -76.1404 53.4491 -1.759 -120.9518 110.0546 -114.9892 -162.9216 -7.9429 -51.5221 2.7363 125.654 -108.7227 7.1946 111.2359 159.9346 79.549 145.0807 -159.4528 -46.781 87.2661 -154.8544 -58.8637 -10.1886 -141.1077 166.6817 -86.3043 61.7375 12.8748 164.1096 -8.2824 -95.7731 161.1384 106.5175 113.6013 26.1105 -76.978 -131.5989 -152.5834 119.9258 16.8373 -37.7835 -105.3654 167.1439 64.0554 9.4345 38.4601 -49.0306 -152.1191 153.26 1.067 -121.5337 -47.2276 115.0814 152.0438 120.0045 -2.5962 71.7098 -125.9812 -89.0187 -118.272 119.1273 -166.5666 -4.2576 32.7048 -153.4743 83.9249 158.231 -39.46 -2.4976 49.4173 -73.1835 1.1226 163.4316 -159.6059 8.5166 -114.962 156.762 114.0335 -38.1857 98.286 -25.1925 -113.4685 -156.197 51.5837 -160.6269 75.8946 -12.3814 -55.1099 152.6708 -108.8853 127.6361 39.3601 -3.3684 -155.5877 -80.36 -91.8191 10.1134 74.3015 -173.0782 -38.2158 157.8431 -0.8628 115.8272 -108.9925 -150.5633 46.3855 -118.7286 -2.0386 133.1417 91.571 -71.4802 -50.4792 66.2108 -158.6089 159.8203 -3.2309 109.7592 -133.5508 1.6295 -39.9413 157.0075 150.5904 -92.7196 42.4607 0.8899 -162.1613 87.1462 99.1086 -6.965 -71.5438 174.4027 -157.9215 44.0851 0.9458 -119.5449 -46.4285 148.3807 103.4972 118.1335 -2.3571 70.7592 -94.4315 -139.315 48.8449 -71.6458 1.4706 -163.7202 151.3963 -149.489 90.0203 163.1367 -2.0541 -46.9376 -106.336 133.1734 -153.7103 41.099 -3.7846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00079 0.00225 0.00300 0.00309 0.00322 0.00349 0.00363 0.00428 0.00452 0.00473 0.00508 0.00570 0.00590 0.00635 0.00673 0.00720 0.00750 0.00807 0.00845 0.00887 0.00937 0.01023 0.01082 0.01096 0.01232 0.01291 0.01390 0.01425 0.01552 0.01633 0.01820 0.01887 0.01973 0.02122 0.02280 0.02357 0.02403 0.02466 0.02639 0.02740 0.02781 0.02842 0.03151 0.03261 0.03782 0.03932 0.04134 0.04320 0.04419 0.04587 0.04693 0.05066 0.05252 0.05384 0.05417 0.05553 0.05579 0.05703 0.05803 0.05863 0.06046 0.06144 0.06173 0.06326 0.06379 0.06860 0.06949 0.07126 0.07307 0.07476 0.07720 0.07803 0.07909 0.08067 0.08115 0.08372 0.08480 0.08561 0.08668 0.08751 0.09024 0.09214 0.09407 0.09689 0.09749 0.09807 0.09874 0.09963 0.10233 0.10488 0.11165 0.11705 0.12061 0.12593 0.12946 0.14590 0.14935 0.14978 0.17520 0.24043 0.24077 0.24622 0.25958 0.26226 0.26472 Angle between quadratic step and forces= 62.94 degrees. 1 2 3 0.00271155 0.00000986 0.00000000 0.00001458 0.00000581 0.00000581 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A217 A218 A219 A220 A221 A222 A223 A224 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 D350 D351 D352 D353 D354 D355 D356 D357 D358 4.75530 4.81098 4.82122 4.80387 4.75444 4.73851 5.48946 5.77874 5.58106 5.38283 5.59768 5.44935 4.45961 4.44633 4.71951 4.68713 2.55633 4.41321 4.47524 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-0.03402 3.05311 1.49902 -1.59064 1.39924 -1.79681 2.93228 -0.15738 -0.68835 2.39878 0.84469 -2.24497 2.41278 -0.78327 -2.33736 0.85617 3.10370 0.04802 1.52438 -1.48453 1.74448 -1.31119 0.16516 -2.84375 -1.36477 1.86274 -2.94409 0.33018 -0.05475 -3.11043 -1.63408 1.64020 0.69555 -2.36013 -0.88377 2.39050 -2.40315 0.82436 2.30071 -0.70820 -1.76915 1.35565 -0.00100 2.76362 3.13960 -0.01879 -1.37543 1.38918 1.38359 -1.77480 -3.13144 -0.36683 0.03698 -3.12141 1.80513 -1.71344 2.37592 -0.78247 -2.13912 0.62550 -0.73277 2.39202 1.03538 -2.48319 -1.32644 1.00167 1.98169 0.07988 0.05163 -2.54039 -1.68915 -0.92069 -1.93644 0.02321 2.27047 0.11973 2.51862 1.68239 -1.29443 -1.43686 -1.02943 -2.96326 0.39645 -2.00152 1.47274 1.79761 1.07566 2.98279 -0.39772 -1.47452 -1.78745 2.02641 0.57426 1.52541 -0.36292 1.26345 -3.00477 -2.13003 -1.15805 -0.20690 -2.09524 -0.46887 1.54610 2.42083 -0.59727 -1.57446 1.49722 0.36384 3.03380 2.15944 -1.30469 1.15434 0.17715 -3.03436 2.11545 -1.49778 -2.37214 0.44691 -1.32881 0.93347 -0.03028 -2.11087 1.92103 -2.00612 -2.84276 -0.13642 -0.89994 0.04741 2.19267 -1.89832 0.12460 1.94219 2.79210 1.38837 2.53214 -2.78313 -0.81618 1.52382 -2.70404 -1.02913 -0.17946 -2.46323 2.90842 -1.50675 1.07612 0.22332 2.86339 -0.14315 -1.67481 2.80563 1.84990 1.98200 0.45034 -1.35241 -2.30813 -2.66255 2.08898 0.28623 -0.66949 -1.83771 2.91382 1.11107 0.15534 0.67260 -0.85906 -2.66181 2.66565 0.01804 -2.12132 -0.82497 2.00993 2.65421 2.09321 -0.04615 1.25019 -2.19809 -1.55381 -2.06386 2.07997 -2.90687 -0.07197 0.57231 -2.67886 1.46497 2.76131 -0.68697 -0.04269 0.86197 -1.27738 0.01896 2.85386 -2.78505 0.14804 -2.00546 2.73727 1.99158 -0.66659 1.71894 -0.43457 -1.97502 -2.72071 0.90431 -2.80103 1.32865 -0.21180 -0.95749 2.66752 -1.89713 2.23255 0.69210 -0.05359 -2.71176 -1.40296 -1.60274 0.17668 1.29569 -3.02102 -0.66716 2.75669 -0.01520 2.02132 -1.90367 -2.62878 0.80933 -2.07162 -0.03509 2.32310 1.59799 -1.24709 -0.88139 1.15513 -2.76986 2.78822 -0.05686 1.91309 -2.33357 0.02463 -0.70048 2.73763 2.62705 -1.61962 0.73858 0.01347 -2.83161 1.52008 1.72922 -0.12132 -1.24927 3.04347 -2.75560 0.76905 0.01661 -2.08612 -0.81008 2.58837 1.80421 2.06252 -0.04021 1.23583 -1.64890 -2.43307 0.85274 -1.24999 0.02605 -2.85869 2.64033 -2.60830 1.57215 2.84819 -0.03654 -0.82071 -1.85445 2.32600 -2.68115 0.71730 -0.06686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.036050 0.002712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.302634e-06 0.000000 2.516397 0.000000 4.170952 3.915871 0.000000 2.545861 3.157760 6.040227 0.000000 3.920410 5.707359 6.304783 3.729759 0.000000 2.551281 3.249496 6.048292 3.296499 5.916933 0.000000 4.075402 5.868857 6.401873 6.067040 6.645999 3.754476 0.000000 2.542100 5.055690 5.797636 3.898993 3.309390 3.822163 3.381491 0.000000 3.976137 5.659338 8.135492 3.409964 4.831219 3.322789 4.854221 3.337339 0.000000 2.515939 3.907787 3.247474 5.060380 5.401762 3.932458 3.178261 3.284798 5.777408 0.000000 4.075763 3.195537 4.922968 5.579276 7.986134 3.268372 4.819703 5.991644 6.567364 3.910794 0.000000 2.507512 3.853254 3.230939 3.951741 3.087110 5.056354 5.564546 3.344779 5.820634 3.047875 5.858410 0.000000 4.077132 3.053982 4.965083 3.230849 4.873335 5.580830 8.134061 6.074658 6.617344 5.894911 6.242314 3.965913 0.000000 2.904897 3.827649 4.964079 4.974760 6.548589 2.377964 2.357819 3.874196 4.995243 2.346300 2.522976 4.810921 6.527113 0.000000 5.394340 5.829552 6.873019 7.188208 8.996554 4.039600 3.278832 6.068884 6.615486 4.518715 3.160295 7.288245 8.774342 2.521945 0.000000 5.149004 5.604325 5.469981 7.395071 8.645724 4.763141 3.378824 5.907250 7.386960 3.451130 3.183531 6.439215 8.426388 2.509693 1.999738 0.000000 3.057975 5.001080 6.698859 4.240699 5.385487 2.331821 2.274782 2.417575 2.612772 3.774749 4.897680 5.076569 6.892914 2.741337 4.330299 4.915549 0.000000 5.271937 6.778830 8.883160 5.885865 7.397446 3.570560 3.471139 4.595799 3.243836 5.916556 6.040824 7.429046 8.802405 4.272008 4.619628 5.940734 2.365739 0.000000 5.383624 7.454428 8.900924 6.201183 6.601949 4.604371 3.262547 3.757672 3.328754 5.786381 7.125860 7.018868 9.108617 4.873063 5.671724 6.483424 2.468886 2.027562 0.000000 2.953368 4.884093 6.653484 2.335370 2.273170 4.094425 5.425176 2.409887 2.601247 4.978860 6.776776 3.775563 4.926992 5.280172 7.547903 7.663067 3.618506 5.377363 4.926647 0.000000 5.159548 6.599017 8.805590 3.480328 3.496287 5.741595 7.464442 4.615348 3.261732 7.339959 8.686287 5.877056 5.958198 7.394660 9.472568 9.853970 5.407274 6.483863 6.092565 2.374020 0.000000 5.313350 7.342525 8.875743 4.569110 3.257834 6.075111 6.690583 3.787647 3.302519 6.966970 9.019324 5.792238 7.106780 7.231117 9.249739 9.513873 4.944676 6.047959 5.048824 2.467889 2.029398 0.000000 2.848470 3.662691 4.911305 2.368194 2.404976 4.937986 6.693290 3.963100 5.074891 4.778121 6.463591 2.336254 2.512233 5.743839 8.228109 7.857402 5.394566 7.494675 7.315171 2.810496 4.256574 4.905205 0.000000 5.308542 5.714908 7.138501 3.770369 3.317623 6.986990 9.048004 6.027326 6.338357 7.346229 8.750592 4.689212 3.322486 8.195660 10.626510 10.397674 7.461787 9.285125 9.057658 4.134701 4.125738 5.314429 2.575081 0.000000 5.221718 5.655773 5.863997 4.657352 3.281935 7.423292 8.907533 5.988843 7.304235 6.668697 8.613837 3.679671 3.338042 8.047420 10.549899 9.933613 7.776599 9.902872 9.511845 4.818521 5.588144 6.223842 2.495657 2.075108 0.000000 2.962164 2.359924 2.497455 3.913182 4.789908 4.997180 6.581630 5.047926 6.673058 3.793475 4.922643 2.345530 2.515776 4.983737 7.269847 6.472955 6.000294 8.176763 8.318583 4.988644 6.830734 7.339685 2.779204 4.879476 4.018419 0.000000 5.415309 3.847572 3.307647 5.972727 7.035345 7.030071 8.816212 7.603953 9.029791 5.889950 6.048557 4.702851 3.347703 6.942635 8.865586 7.928129 8.389268 10.442100 10.779674 7.406965 8.982419 9.731204 4.897404 6.226031 5.193544 2.561028 0.000000 5.313920 4.660196 3.361238 5.859593 5.781956 7.471620 8.809960 6.990251 8.823866 5.805034 7.158587 3.723563 3.340574 7.362434 9.588595 8.539969 8.341467 10.583698 10.540328 6.746445 8.277821 8.821966 4.054904 5.178422 3.628296 2.489059 2.075333 0.000000 2.883671 2.352899 2.480321 4.887474 6.359878 3.882152 4.855475 4.952815 6.578251 2.338969 2.515784 3.696533 4.837806 2.851708 4.720321 3.788920 4.974734 6.891945 7.341277 5.823263 7.977206 8.176497 4.817798 7.257022 6.646930 2.802618 4.236173 4.923687 0.000000 5.335443 3.896038 3.278575 6.972036 8.660543 5.889056 6.889245 7.458946 8.903887 4.571869 3.195056 5.823272 6.101363 4.798318 5.724139 4.626575 7.283011 8.921341 9.610588 8.240237 10.280013 10.641560 6.857866 9.051215 8.290851 4.296128 4.199285 5.611945 2.513036 0.000000 5.161846 4.663739 3.353420 7.324732 8.534198 5.691226 5.554267 6.743456 8.584592 3.540432 3.156939 5.676657 7.128079 3.880169 4.557682 2.981046 6.514827 8.117091 8.601161 8.080823 10.319262 10.303773 7.196168 9.646365 8.810549 4.942536 5.599344 6.486750 2.474603 2.016809 0.000000 5.063789 4.233629 5.215681 4.351427 5.094300 6.839502 9.098461 6.829523 7.673406 6.631406 7.364419 4.282404 1.360194 7.596504 9.902173 9.369550 7.964620 9.977126 10.112389 5.689918 6.597492 7.678835 2.992666 3.163118 2.665306 3.009152 3.251586 2.698732 5.680724 6.763154 7.823574 0.000000 3.958099 5.045718 8.071619 2.908171 5.376923 2.831339 5.399422 4.162008 1.350853 6.016453 6.042589 6.053440 6.076990 4.972379 6.512174 7.412334 3.153100 3.636729 4.340935 3.124295 3.603551 4.286235 5.031791 6.213257 7.329300 6.417958 8.570103 8.622025 6.323945 8.462392 8.402709 7.251044 0.000000 3.937800 2.687542 5.501990 4.817353 7.732744 2.742371 5.359055 6.027954 6.000341 4.577146 1.352575 5.968362 5.628871 3.099001 3.959385 4.394926 4.841256 5.856365 7.114507 6.336464 7.991857 8.588645 6.063469 8.124980 8.272333 4.861988 5.993965 7.152966 3.110586 3.952011 4.361302 6.866378 5.244167 0.000000 4.097346 4.625657 1.352753 6.173973 5.736990 6.195947 5.896950 5.135052 7.885022 2.788355 5.542396 2.725462 5.544967 4.944934 6.950401 5.468544 6.359292 8.620748 8.345160 6.292868 8.524864 8.305514 4.856448 7.141231 5.766056 3.085106 4.419610 3.902557 3.103395 4.393699 3.913511 5.739188 8.047091 6.181599 0.000000 5.579517 6.505147 7.766662 4.147123 2.683272 7.248906 8.933967 5.695224 6.011061 7.550210 9.345868 4.926578 4.503679 8.435497 10.871739 10.686643 7.311915 9.065295 8.587252 3.743517 3.404309 4.335435 3.048585 1.365975 2.675085 5.682069 7.322657 6.108472 7.859925 9.871148 10.230702 4.421689 6.143848 8.775197 7.545711 0.000000 5.757307 4.345565 2.655555 6.806698 7.674180 7.354396 8.665804 7.855524 9.599963 5.634494 5.881588 4.968661 4.546956 6.821134 8.559781 7.382730 8.596024 10.663310 10.969799 8.059967 9.856300 10.398410 5.720263 7.332192 6.117574 3.073426 1.366379 2.679747 3.978880 3.453662 4.766177 4.509172 9.222867 6.122422 3.886663 8.324051 0.000000 H6Mo7S24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0079,.1385,.019;.1441,-1.6791,1.7539;.1019,-3.7057,-1.5965;1.6376,1.1029,1.7206;3.1576,1.809,-1.6114;-1.6579,1.0249,1.7361;-3.4839,1.5967,-1.4942;-.1401,2.0869,-1.6071;-.1699,3.941,1.1676;-1.5189,-.8933,-1.694;-3.0411,-1.9363,1.7541;1.5276,-.8097,-1.7357;3.1977,-1.7263,1.7426;-2.8876,-.0947,.0364;-5.3509,-.1298,.5756;-4.818,-1.4379,-.84;-1.9556,2.4815,-.0603;-3.406,4.042,.9681;-2.726,4.6988,-.8256;1.6614,2.5834,-.0853;3.0764,4.1788,.958;2.3204,4.8514,-.8011;2.8545,.0399,-.0107;5.2441,.6774,.7066;5.0898,-.7223,-.8175;1.5291,-2.403,-.0144;2.2088,-4.7586,.7257;3.3563,-3.9095,-.7808;-1.2727,-2.4451,.0386;-1.9903,-4.762,.696;-3.1302,-3.8923,-.7223;4.2914,-2.3022,1.175;-.1275,3.3218,2.3674;-2.3263,-1.4212,2.7803;.1046,-2.9244,-2.7008;5.3266,1.8237,-.0317;1.313,-5.4688,-.0227; 0.0480678 0.0457019 0.0266356 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= 960 960 960 960 960 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -10036.5732808754 -10036.5732808756 -0.000000000251 -10036.5732808751 0.000000000517 -10036.5732808761 -0.000000001004 -10036.5732809 4 -0.0000 9.702035694456e+03 -4.963895897121e+04 1.692669270012e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14898167808 LenX= 14896201218 LenY= 14895233946 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11090 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 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= 114 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.98D-13 1.00D-09 XBig12= 4.46D+05 2.83D+02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.98D-13 1.00D-09 XBig12= 6.73D+05 1.44D+02. 111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 4.12D+04 1.27D+01. 111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 1.14D+03 1.85D+00. 111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 2.01D+01 1.98D-01. 111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 9.30D-02 1.22D-02. 110 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 5.54D-04 7.32D-04. 69 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 1.65D-06 3.20D-05. 10 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 4.61D-09 1.50D-06. 3 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 1.16D-11 7.71D-08. 2 vectors produced by pass 10 Test12= 2.98D-13 1.00D-09 XBig12= 3.00D-14 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.12D-13 Solved reduced A of dimension 860 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 829.75 Bohr**3. 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6819 38.1672 44.0923 53.9571 54.6107 58.4949 67.0891 70.4036 78.6098 87.0898 94.6693 97.6197 108.4693 112.7249 115.6335 120.5329 124.8946 126.5141 130.0859 135.1005 137.0013 138.6453 147.4510 152.2515 155.3037 158.6509 161.0220 163.2009 170.4315 174.8431 178.5231 187.1257 191.2984 195.6709 200.9942 204.5892 211.1801 217.1789 224.0315 226.7706 231.0744 234.0474 238.0833 243.1278 248.0939 248.7403 254.4060 255.8219 258.1767 260.4113 264.0629 272.3177 272.6834 275.8472 282.1611 288.0306 290.0420 294.6583 296.7982 300.7634 312.6024 314.4541 320.3611 323.1350 327.6280 330.8104 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0.102523 0.236068 65 0.125907e+01 0.100050 0.230374 66 0.125412e+01 0.098339 0.226433 67 0.125034e+01 0.097027 0.223412 68 0.124261e+01 0.094335 0.217215 69 0.122628e+01 0.088590 0.203987 70 0.122251e+01 0.087252 0.200906 71 0.121294e+01 0.083840 0.193049 72 0.120333e+01 0.080384 0.185092 73 0.119359e+01 0.076857 0.176969 74 0.118842e+01 0.074971 0.172626 75 0.115477e+01 0.062494 0.143899 76 0.114923e+01 0.060408 0.139094 77 0.114300e+01 0.058048 0.133659 78 0.113775e+01 0.056049 0.129057 79 0.113139e+01 0.053613 0.123449 80 0.112701e+01 0.051929 0.119571 81 0.111357e+01 0.046718 0.107573 82 0.109411e+01 0.039061 0.089942 83 0.109312e+01 0.038669 0.089039 84 0.107085e+01 0.029730 0.068456 85 0.106796e+01 0.028554 0.065748 86 0.106638e+01 0.027912 0.064269 87 0.106536e+01 0.027495 0.063311 88 0.106326e+01 0.026639 0.061339 89 0.105856e+01 0.024713 0.056905 90 0.105755e+01 0.024302 0.055957 91 0.105529e+01 0.023372 0.053815 0.100000e+01 0.000000 0.000000 0.218983e+10 9.340410 21.507088 0.113460e+09 8.054843 18.546960 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8925 -3.6089 1.9930 4.5362 -473.9782 -476.3835 -466.0905 1.2944 2.7060 3.6506 -1.8275 -4.2328 6.0603 1.2944 2.7060 3.6506 68.1412 -131.4137 3.3269 35.5485 40.8186 39.2342 -18.6353 -1.1762 8.4204 -11.8079 -21443.7394 -20588.4250 -3705.6125 194.0641 108.8501 -160.3932 -142.3532 -46.2943 53.8360 -7128.7829 -4247.3990 -3999.5346 85.4638 59.0957 -10.7433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.5732809 0. 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