Gaussian 16 GINC-NODE1865 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;-4.94,-3.05,-1.544; g16 Output=8_tmp.log NProcShared=24 mem=111gb chk=8.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 29 29 30 31 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 30 31 31 37 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 2.5098 2.4775 2.0196 1.3098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 31 31 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 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 37 37 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 137.365 101.7163 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 146.5274 146.5192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 2 3 10 11 14 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 29 29 29 29 29 29 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 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 31 31 31 31 31 31 31 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 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 37 37 37 37 37 37 37 178.0821 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 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 8.699 141.414 -97.1386 -12.49 93.9962 40.3429 -113.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 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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 47 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00346 0.00439 0.00566 0.00759 0.00968 0.01104 0.01188 0.01230 0.01279 0.01347 0.01477 0.01578 0.01592 0.01816 0.01832 0.01913 0.02051 0.02142 0.02442 0.02501 0.02635 0.02737 0.02951 0.03064 0.03204 0.03392 0.03546 0.03800 0.03975 0.04085 0.04415 0.04744 0.05090 0.05598 0.05749 0.05820 0.06134 0.06401 0.06568 0.06621 0.06888 0.07279 0.07392 0.07576 0.07808 0.07857 0.08005 0.08121 0.08340 0.08607 0.08707 0.08754 0.08819 0.08933 0.09026 0.09290 0.09334 0.09450 0.09620 0.09756 0.09866 0.09989 0.10141 0.10187 0.10373 0.10468 0.10709 0.10760 0.10834 0.10910 0.11022 0.11196 0.11418 0.11520 0.11595 0.11624 0.11826 0.12020 0.12114 0.12205 0.12488 0.12714 0.12946 0.13149 0.13380 0.13551 0.13790 0.14165 0.14976 0.15307 0.15897 0.16390 0.20874 0.22816 0.24171 0.24488 0.24689 0.24943 0.25087 0.25445 0.25546 0.25622 0.28640 0.40006 -9.09665392e-08 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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-0.00015 -0.00006 0.00004 0.00007 -0.00004 -0.00003 0.00005 0.00012 0.00015 0.00004 0.00005 0.00013 0.00011 0.00014 0.00003 0.00004 0.00012 0.00006 0.00013 0.00009 0.00014 0.00012 0.00006 0.00013 0.00009 0.00014 0.00012 0.00007 0.00013 0.00010 0.00015 0.00012 0.00010 0.00017 0.00013 0.00018 0.00016 0.00020 0.00027 0.00023 0.00028 0.00026 0.00034 -0.00000 -0.00000 0.00002 -0.00005 -0.00000 -0.00002 4.73778 4.81603 4.77707 4.79069 4.76836 4.79203 5.43193 5.63087 5.66154 5.43982 5.62826 5.50257 4.46488 4.40428 4.74617 4.70193 2.56217 4.40182 4.48752 4.29755 4.50746 4.46826 4.41331 4.50382 4.27355 4.53693 4.55815 4.92472 4.93258 2.55162 4.44100 4.44817 4.76130 4.75446 2.55242 4.40143 4.45193 4.73632 4.77096 2.56889 4.75357 4.73893 5.19517 5.48387 3.77682 4.55400 4.70421 3.80771 4.49348 4.68473 5.22259 3.83241 4.86859 4.73800 5.35989 3.92358 2.58154 4.66577 4.69371 5.20561 3.80667 4.68411 4.88165 3.92298 2.57607 1.34825 1.37553 1.76237 1.74389 1.55516 2.22958 2.19135 1.51465 1.40542 1.72643 1.77865 2.30116 1.69915 1.57058 2.22313 1.73145 1.78946 1.69077 2.30180 2.24857 1.59666 1.44755 1.43526 1.61352 1.60511 2.30316 2.33259 1.30844 1.50816 2.30847 2.18733 1.50625 2.19947 2.29517 1.50256 1.49450 2.26984 2.02366 1.29276 2.27144 2.02731 1.98913 1.98360 1.76737 1.80003 1.68954 1.52296 1.74176 1.74183 1.79600 1.77810 1.71014 1.68004 1.70623 1.72204 2.69413 1.82580 1.97895 1.49337 1.78431 2.57606 1.66111 1.44861 2.85409 1.46327 1.46809 2.35556 1.83459 2.51483 1.71920 1.66565 1.41925 1.40574 2.42834 1.78363 2.28889 2.29193 1.75037 2.17222 1.70473 1.57660 2.65726 2.72527 1.91312 1.90226 1.48972 1.70171 2.52877 1.57846 1.68514 1.50669 1.46252 1.72211 2.59193 1.77508 2.42147 1.42496 1.41980 1.93139 2.38861 1.69976 1.56897 2.64529 2.72580 1.90800 1.90451 1.50107 1.68624 2.53208 1.56485 2.87253 1.70133 1.49899 1.45715 2.60626 1.78011 1.70305 1.42970 1.43252 2.42700 1.93859 2.38063 1.71137 1.70326 2.77012 2.67053 1.81821 1.99259 1.42127 1.77798 2.58808 1.69570 1.45079 2.86118 1.45545 1.47862 2.37729 1.89561 1.67252 2.50647 1.69208 2.34607 1.40855 1.44876 1.77914 2.31178 2.21485 2.25214 1.68847 1.69067 1.74446 1.72994 1.65265 2.74085 2.70357 1.89943 1.91662 1.35688 1.58087 1.80148 2.58135 1.44151 2.35384 1.43032 1.46156 1.87019 2.55773 1.76073 1.62053 1.47596 1.47640 2.29006 2.33730 1.76630 2.09768 1.79308 2.36510 1.77086 1.70664 2.66177 2.77567 1.93194 1.95271 1.44986 1.60552 1.71407 2.47422 1.45088 2.80036 2.35309 1.36093 1.45101 1.83457 1.65875 2.59417 1.83129 2.40021 1.51047 1.35499 2.13988 2.41842 1.79772 1.66384 2.31741 1.72810 1.72948 3.07468 3.11062 3.11942 3.21863 3.01441 2.99706 3.16950 3.28133 3.38259 3.16783 3.20195 3.09310 3.21692 3.21228 3.03365 3.51526 2.91994 3.10698 3.12039 -0.04303 -1.54720 1.86513 -1.29828 -2.80245 0.04522 -3.11819 1.66082 -1.38901 1.73076 0.22659 0.70665 -2.45677 2.32225 -2.39671 0.72306 -0.78111 -1.74191 1.62134 0.35637 2.82509 -3.13017 0.23308 -1.03189 1.43683 0.02282 -2.89712 2.12110 -1.69337 1.17938 -1.74056 -3.00553 -0.53681 2.39555 -0.52439 -1.78936 0.67936 2.37601 -0.54392 -1.80889 0.65982 -0.71839 2.64486 1.37989 -2.43458 1.71519 -1.66421 -0.39675 -2.88234 3.13132 -0.24808 1.01938 -1.46622 -1.16429 1.73949 3.00696 0.52136 -0.01969 2.88410 -2.13162 1.66597 -2.38368 0.52011 1.78757 -0.69803 -2.38033 0.52346 1.79092 -0.69468 0.72028 -2.65911 -1.39165 2.40594 -3.10588 -0.02837 -1.49204 1.53343 -1.85178 1.22573 -0.23793 2.78754 -0.03266 3.04485 1.58118 -1.67653 1.41136 -1.79431 3.02521 -0.23251 -0.67995 2.39756 0.93389 -2.32382 2.41539 -0.79028 -2.25394 0.77153 3.14119 0.03422 1.55507 -1.48873 1.78352 -1.32346 0.19739 -2.84641 -1.36141 1.81480 -2.94753 0.29185 -0.01631 -3.12329 -1.60243 1.63695 0.73461 -2.37237 -0.85151 2.38787 -2.37495 0.80125 2.32210 -0.72170 -1.78467 1.41726 -0.28476 2.73815 3.11630 0.03505 -1.66697 1.35594 1.29715 -1.78411 2.79706 -0.46322 -0.01043 -3.09168 1.48949 -1.77079 2.33981 -0.74144 -2.44346 0.57945 -0.76240 2.43953 0.73751 -2.52276 -1.35327 0.94390 1.91276 0.01959 -0.02032 -2.60260 -1.75846 -0.86338 -1.86831 0.06622 2.09870 0.14442 2.76840 1.91643 -1.30602 -1.40035 -1.04458 -2.98112 0.40234 -2.01399 1.49824 1.79515 1.05485 2.98120 -0.40191 -1.48353 -1.80586 2.01964 0.58625 1.54683 -0.36796 1.30905 -3.02074 -2.16359 -1.14996 -0.18937 -2.10416 -0.42716 1.52624 2.38339 -0.58265 -1.54968 1.48557 0.36639 3.03582 2.16622 -1.27544 1.15349 0.18645 -3.06148 2.10252 -1.51124 -2.38083 0.46069 -1.33542 0.94232 -0.02337 -2.27560 1.94960 -1.82300 -2.65228 -0.10156 -0.98192 -0.03945 2.33721 -1.97430 0.04064 1.68337 2.52250 1.37400 2.50272 -2.82175 -0.87004 1.49421 -2.71750 -1.01327 -0.16402 -2.50205 2.87103 -1.54088 1.04167 0.19997 2.82514 -0.13887 -1.71772 2.79910 1.91306 1.96743 0.38858 -1.37779 -2.26382 -2.73123 1.97310 0.20673 -0.67930 -1.99491 2.70943 0.94306 0.05702 0.67691 -0.90194 -2.66831 2.72884 0.01313 -2.11979 -0.82908 1.84203 2.53601 2.04891 -0.08401 1.20670 -2.40537 -1.71140 -1.92770 2.22257 -2.76991 -0.09880 0.59517 -2.62945 1.52082 2.81153 -0.80054 -0.10657 0.86497 -1.26795 0.02276 2.69387 -2.89534 0.13683 -2.01535 2.72105 1.96881 -0.69054 1.68639 -0.46579 -2.01258 -2.76482 0.85902 -2.81015 1.32086 -0.22593 -0.97817 2.64566 -1.89364 2.23737 0.69058 -0.06166 -2.72101 -1.50594 -1.64422 0.15615 1.35831 -3.02522 -0.69252 2.72725 0.00096 2.05586 -1.90310 -2.61622 0.82130 -2.07921 -0.02431 2.29992 1.58680 -1.25887 -0.84956 1.20534 -2.75361 2.81645 -0.02922 1.94940 -2.27889 0.04534 -0.66778 2.76974 2.64380 -1.58449 0.73974 0.02662 -2.81905 0.01200 -2.06389 -0.81140 2.63624 2.03156 2.03409 -0.04180 1.21070 -1.62485 -2.22953 0.83615 -1.23974 0.01275 -2.82280 2.85571 -2.60934 1.59795 2.85045 0.01490 -0.58979 -1.88495 2.32234 -2.70835 0.73929 0.13461 1.54473 -2.28066 -0.27391 1.13946 2.92982 2.07353 -0.81087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001792 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.547554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 29 29 30 31 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 30 31 31 37 2.5073 2.5485 2.5279 2.5351 2.5233 2.5358 2.8746 2.9794 2.9957 2.8787 2.9784 2.9119 2.3627 2.3306 2.5116 2.4882 1.3558 2.3294 2.3746 2.2742 2.3852 2.3645 2.3354 2.3833 2.2615 2.4008 2.412 2.606 2.6103 1.3503 2.3501 2.3539 2.5196 2.5159 1.3507 2.3291 2.3559 2.5064 2.5247 1.3594 2.5155 2.5078 2.7492 2.9018 1.9986 2.4101 2.4894 2.0149 2.378 2.479 2.7637 2.028 2.5763 2.5072 2.8364 2.0763 1.3661 2.469 2.4837 2.7548 2.0144 2.4787 2.5832 2.0759 1.3632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 31 31 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 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 37 37 77.2493 78.8079 100.972 99.917 89.0944 127.745 125.5606 86.7842 80.5258 98.9245 101.9069 131.8445 97.3585 89.9842 127.3731 99.2127 102.5247 96.8763 131.8827 128.8286 91.4774 82.9351 82.2311 92.4533 91.968 131.9585 133.6427 74.973 86.4077 132.2659 125.3288 86.3038 126.0242 131.5038 86.0902 85.6301 130.0546 115.9428 74.0689 130.1456 116.1548 113.9713 113.6518 101.2615 103.1388 96.7938 87.2474 99.8004 99.7964 102.9122 101.8757 97.989 96.2604 97.7541 98.6706 154.3533 104.6096 113.3817 85.5699 102.2442 147.6068 95.177 82.9912 163.5277 83.8404 84.119 134.957 105.1172 144.0815 98.4977 95.4204 81.3179 80.5382 139.1405 102.2087 131.1416 131.3279 100.2801 124.4513 97.6803 90.3351 152.2679 156.1325 109.61 109.0023 85.349 97.5129 144.8936 90.4446 96.5338 86.3257 83.8094 98.6787 148.4904 101.6867 138.7355 81.6418 81.346 110.6603 136.8607 97.3934 89.895 151.5846 156.1547 109.3161 109.1285 86.0009 96.6333 145.0924 89.6608 164.5933 97.4679 85.8886 83.4995 149.3067 101.968 97.5813 81.9113 82.0722 139.0531 111.083 136.4103 98.0513 97.587 158.7107 153.0147 104.1762 114.1644 81.4266 101.8667 148.2812 97.1534 83.1223 163.9384 83.3947 84.725 136.2071 108.612 95.8214 143.6164 96.9554 134.416 80.7045 83.0071 101.9408 132.4624 126.8938 129.0411 96.7438 96.8752 99.9505 99.1145 94.6874 157.034 154.9069 108.8263 109.8164 77.7425 90.5812 103.2098 147.8945 82.5893 134.8616 81.953 83.7453 107.154 146.5516 100.8867 92.8514 84.5706 84.5925 131.2072 133.9218 101.2026 120.1904 102.7284 135.5087 101.4575 97.7886 152.5116 159.0322 110.6921 111.8806 83.0697 91.9882 98.2138 141.766 83.128 160.4493 134.8225 77.9724 83.1356 105.1166 95.0391 148.6307 104.9234 137.52 86.5452 77.6372 122.6067 138.5667 103.0013 95.3302 132.7768 99.0119 99.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 -2 176.1738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2214 178.7249 184.4213 172.7115 171.7203 181.5945 188.0153 193.8019 181.5012 183.4558 177.222 184.3142 184.0503 173.818 201.4001 167.3178 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 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 2 3 10 11 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 29 29 29 29 29 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 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 31 31 31 31 31 31 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 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 37 37 37 37 37 37 178.7891 -2.4673 -88.6494 106.8761 -74.3802 -160.5624 2.5878 -178.6685 95.1493 -79.5877 99.156 12.9738 40.4931 -140.7633 133.0546 -137.3228 41.4208 -44.7613 -99.7905 92.8917 20.425 161.874 -179.3357 13.3466 -59.1202 82.3288 1.3124 -166.0054 121.5279 -97.0231 67.582 -99.7358 -172.2025 -30.7535 137.2623 -30.0554 -102.5222 38.9268 136.1443 -31.1734 -103.6402 37.8088 -41.1525 151.5298 79.063 -139.488 98.2696 -95.3427 -22.7447 -165.1414 179.4041 -14.2082 58.3897 -84.007 -66.7196 99.6682 172.2661 29.8694 -1.1311 165.2566 -122.1455 95.4578 -136.5856 29.8021 102.4001 -39.9966 -136.3867 30.001 102.5989 -39.7978 41.265 -152.3473 -79.7493 137.854 -177.9558 -1.6308 -85.4891 87.8481 -106.1055 70.2196 -13.6387 159.6984 -1.8658 174.4593 90.601 -96.0619 80.8675 -102.8075 173.3343 -13.3286 -38.9579 137.3672 53.5089 -133.1539 138.3932 -45.2817 -129.14 44.1972 179.9787 1.9623 89.1061 -85.294 102.1899 -75.8265 11.3173 -163.0828 -77.9946 103.989 -168.8672 16.7327 -0.9283 -178.9446 -91.8009 93.799 42.0994 -135.917 -48.7733 136.8267 -136.0712 45.9124 133.0562 -41.3439 -102.2563 81.1996 -16.334 156.902 178.5504 2.0063 -95.5273 77.7086 74.3149 -102.2292 160.2372 -26.5268 -0.6017 -177.1458 85.3206 -101.4434 134.0575 -42.4867 -140.0202 33.2157 -43.6869 139.7689 42.2353 -144.5287 -77.5384 54.0822 109.5956 1.1236 -1.1622 -149.1226 -100.7559 -49.4621 -107.0402 3.7982 120.2572 8.2792 158.62 109.8062 -74.8347 -80.2215 -59.8495 -170.8049 23.0496 -115.3922 85.8754 102.8552 60.4401 170.809 -23.0246 -85.0296 -103.4661 115.7169 33.5975 88.6403 -21.0796 75.0345 -173.0489 -123.9416 -65.8743 -10.8315 -120.5514 -24.4374 87.4793 136.5866 -33.3902 -88.8003 85.1464 20.99 173.9094 124.0863 -73.0983 66.0857 10.6756 -175.3777 120.4659 -86.6147 -136.4378 26.3776 -76.5182 53.9867 -1.3428 -130.4074 111.6978 -104.464 -151.9779 -5.8103 -56.2706 -2.2707 133.8979 -113.1278 2.3225 96.4443 144.5223 78.7244 143.3966 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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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0.0475245 0.0459667 0.0265527 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= 963 963 963 963 963 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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 S 33 1.0 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 0.0 0.0 0.0 0.0 0.0 0.0 13 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 14 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 15 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 16 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 17 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 18 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 19 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 20 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 21 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 22 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 23 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 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 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 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 35 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 36 H 1 -9.63440041e-01 -1.19292028e+00 2.62113897e-01 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 42 16 16 16 16 16 16 16 16 16 16 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 1 1 1 1 1 1 -0.005086612 -0.001552181 -0.001770370 -0.003253277 0.000538157 -0.001742734 -0.000731074 -0.000337194 0.000208683 0.000350240 0.000911471 0.000262512 -0.001296163 -0.000384785 0.001408239 -0.000077052 -0.000272319 -0.000320596 -0.001294995 -0.001158556 0.000835783 -0.000281042 -0.000012534 0.001473910 -0.000201461 -0.000643187 -0.000081378 0.002974895 -0.000055921 0.001567603 -0.000332503 0.002021253 -0.000790892 0.000451902 -0.000589599 -0.000039294 -0.000560379 0.000474252 -0.000194336 -0.002114348 -0.003560692 0.001055918 0.000397267 -0.000171702 -0.002198238 -0.000748549 0.010618301 0.000755022 0.003735671 0.001201166 -0.001740426 0.001226964 0.002617436 -0.004512720 -0.001078865 -0.002793141 0.005862914 0.001590821 0.002262164 -0.000961643 -0.001774857 0.001883688 -0.003389860 0.000419111 -0.003117031 0.003758778 0.003407003 -0.000923738 -0.001224526 -0.001332337 -0.000717227 0.000126159 -0.001763564 0.001091154 0.000171489 -0.001222437 0.001076156 -0.003323914 0.003392125 0.000133589 -0.002809853 -0.004324562 -0.000268657 0.003768489 0.014056507 0.014682696 -0.001043506 -0.010084809 -0.031459700 0.008770337 0.033847866 0.028953097 0.003773509 0.000259521 0.000315186 0.000757342 0.000081511 0.000543367 0.000209803 -0.000300845 -0.000914314 -0.000190226 -0.000027500 0.000337004 -0.000377342 0.000541944 -0.000320019 -0.000186811 -0.028846119 -0.020407638 -0.007867826 0.033847866 0.006932007 (Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe) -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 0.0787 1.2131 1.2531 1.2779 1.2989 1.3037 1.3147 1.3214 1.3349 1.3445 1.3499 1.3562 1.3587 1.3616 1.3644 1.3674 1.3689 1.3699 1.3700 1.3692 1.3694 1.3692 1.3692 1.3683 1.3676 1.3685 open 1 1 1 -10036.5738151118 -10036.5738346024 -0.000019490577 -10036.5735792611 0.000255341329 -10036.5738222662 -0.000243005165 -10036.5738282706 -0.000006004375 -10036.5738348883 -0.000006617705 -10036.5738359116 -0.000001023345 -10036.5738370391 -0.000001127457 -10036.5738371376 -0.000000098498 -10036.5738372113 -0.000000073724 -10036.5738372158 -0.000000004486 -10036.5738372205 -0.000000004675 -10036.5738372253 -0.000000004846 -10036.5738372277 -0.000000002357 -10036.5738372288 -0.000000001161 -10036.5738372290 -0.000000000204 -10036.5738372286 0.000000000447 -10036.5738372290 -0.000000000418 -10036.5738372285 0.000000000549 -10036.5738372292 -0.000000000680 -10036.5738372 20 1.3668 9.702059443308e+03 -4.959660587732e+04 1.690588127226e+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. 1.3668 (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 0.00071 -0.00383 -0.00104 -0.00214 0.00025 0.00591 0.00107 -0.00358 0.00337 0.00483 -0.00169 -0.00032 -0.00000 -0.08246 -0.08157 0.00000 0.04690 0.06150 -0.00000 -0.02755 -0.03890 -0.00000 0.00234 0.00647 0.00000 0.06564 0.06511 -0.00000 0.00610 -0.00301 -0.00024 0.00009 0.00009 -0.00018 0.00027 0.00011 0.00000 0.12147 -0.65755 -0.17905 -0.36681 0.04362 1.01512 0.18328 -0.61439 0.57905 0.82958 -0.28975 -0.05414 0.00001 -14.16073 -14.00820 -0.00004 8.05417 10.56139 0.00004 -4.73138 -6.68041 0.00000 0.40115 1.11122 -0.00003 11.27242 11.18219 0.00001 1.04743 -0.51755 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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) 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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) 0 1-A -10036.5738372 1.366759 0. 2.245258 6.037E-9 1.093E-5 5.5128591,-10.2381447,4.7252857,5.0181028,6.0892234,7.73872 C01 [X(H6Mo7S24)] -0.3709379 -1.0352804 0.1734384 0.000015023 -0.000009608 0.000044504 0.000006111 -0.000007500 -0.000001903 0.000008763 0.000003440 -0.000006750 0.000007288 0.000005602 -0.000003744 -0.000005463 -0.000001893 -0.000003677 -0.000005686 -0.000003575 0.000001758 -0.000005384 -0.000002246 0.000004849 -0.000004233 0.000003456 0.000002250 0.000003359 0.000004927 -0.000008450 -0.000002505 -0.000007511 0.000001148 -0.000000771 0.000000879 0.000004151 -0.000008711 -0.000005658 -0.000001306 0.000009072 -0.000005387 -0.000006337 0.000016039 0.000021268 -0.000053247 0.000003185 -0.000000659 0.000009104 0.000004787 -0.000014754 0.000007682 -0.000034996 0.000012766 0.000026051 0.000007867 -0.000008967 -0.000002453 -0.000003481 -0.000002273 -0.000003062 0.000013177 0.000019101 -0.000022587 -0.000006316 -0.000007505 0.000007325 0.000000366 -0.000000110 -0.000003355 -0.000001536 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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:-.0491,.1804,.0038;-.341,-1.6102,1.7344;-.7771,-3.5884,-1.674;1.7563,.7481,1.7105;3.482,1.0956,-1.6067;-1.4626,1.3828,1.7203;-2.9696,2.3617,-1.5789;.3299,2.0902,-1.6197;.684,3.9028,1.1723;-1.7575,-.5278,-1.7128;-3.5318,-1.2119,1.6551;1.2661,-1.1079,-1.7401;2.6481,-2.3097,1.7354;-2.8943,.5901,.0137;-5.1287,1.4993,.7267;-5.244,.1531,-.746;-1.3473,2.8607,-.0844;-2.4891,4.713,.9517;-1.6376,5.2271,-.8006;2.1854,2.1739,-.0808;3.9164,3.4211,.9693;3.36,4.2339,-.8034;2.7395,-.5332,-.0303;5.2201,-.5566,.6654;4.6921,-1.8768,-.8477;.8588,-2.6562,-.0117;.949,-5.0181,.7018;2.2739,-4.561,-.7451;-1.8419,-2.1141,.0242;-2.519,-4.3688,.8002;-3.9267,-3.551,-.4879;3.5544,-3.1641,1.1909;.5615,3.2796,2.3638;-2.7604,-.9301,2.7274;-.5866,-2.757,-2.7279;5.6101,.5172,-.0837;-3.5106,-4.1234,-1.653; Gaussian 16 GINC-NODE1865 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 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:-.0491,.1804,.0038;-.341,-1.6102,1.7344;-.7771,-3.5884,-1.674;1.7563,.7481,1.7105;3.482,1.0956,-1.6067;-1.4626,1.3828,1.7203;-2.9696,2.3617,-1.5789;.3299,2.0902,-1.6197;.684,3.9028,1.1723;-1.7575,-.5278,-1.7128;-3.5318,-1.2119,1.6551;1.2661,-1.1079,-1.7401;2.6481,-2.3097,1.7354;-2.8943,.5901,.0137;-5.1287,1.4993,.7267;-5.244,.1531,-.746;-1.3473,2.8607,-.0844;-2.4891,4.713,.9517;-1.6376,5.2271,-.8006;2.1854,2.1739,-.0808;3.9164,3.4211,.9693;3.36,4.2339,-.8034;2.7395,-.5332,-.0303;5.2201,-.5566,.6654;4.6921,-1.8768,-.8477;.8588,-2.6562,-.0117;.949,-5.0181,.7018;2.2739,-4.561,-.7451;-1.8419,-2.1141,.0242;-2.519,-4.3688,.8002;-3.9267,-3.551,-.4879;3.5544,-3.1641,1.1909;.5615,3.2796,2.3638;-2.7604,-.9301,2.7274;-.5866,-2.757,-2.7279;5.6101,.5171,-.0837;-3.5106,-4.1234,-1.653; 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: "8.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 29 29 30 31 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 30 31 31 37 2.5073 2.5485 2.5279 2.5351 2.5233 2.5358 2.8746 2.9794 2.9957 2.8787 2.9784 2.9119 2.3627 2.3306 2.5116 2.4882 1.3558 2.3294 2.3746 2.2742 2.3852 2.3645 2.3354 2.3833 2.2615 2.4008 2.412 2.606 2.6103 1.3503 2.3501 2.3539 2.5196 2.5159 1.3507 2.3291 2.3559 2.5064 2.5247 1.3594 2.5155 2.5078 2.7492 2.9018 1.9986 2.4101 2.4894 2.0149 2.378 2.479 2.7637 2.028 2.5763 2.5072 2.8364 2.0763 1.3661 2.469 2.4837 2.7548 2.0144 2.4787 2.5832 2.0759 1.3632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 31 31 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 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 37 37 77.2493 78.8079 100.972 99.917 89.0944 127.745 125.5606 86.7842 80.5258 98.9245 101.9069 131.8445 97.3585 89.9842 127.3731 99.2127 102.5247 96.8763 131.8827 128.8286 91.4774 82.9351 82.2311 92.4533 91.968 131.9585 133.6427 74.973 86.4077 132.2659 125.3288 86.3038 126.0242 131.5038 86.0902 85.6301 130.0546 115.9428 74.0689 130.1456 116.1548 113.9713 113.6518 101.2615 103.1388 96.7938 87.2474 99.8004 99.7964 102.9122 101.8757 97.989 96.2604 97.7541 98.6706 154.3533 104.6096 113.3817 85.5699 102.2442 147.6068 95.177 82.9912 163.5277 83.8404 84.119 134.957 105.1172 144.0815 98.4977 95.4204 81.3179 80.5382 139.1405 102.2087 131.1416 131.3279 100.2801 124.4513 97.6803 90.3351 152.2679 156.1325 109.61 109.0023 85.349 97.5129 144.8936 90.4446 96.5338 86.3257 83.8094 98.6787 148.4904 101.6867 138.7355 81.6418 81.346 110.6603 136.8607 97.3934 89.895 151.5846 156.1547 109.3161 109.1285 86.0009 96.6333 145.0924 89.6608 164.5933 97.4679 85.8886 83.4995 149.3067 101.968 97.5813 81.9113 82.0722 139.0531 111.083 136.4103 98.0513 97.587 158.7107 153.0147 104.1762 114.1644 81.4266 101.8667 148.2812 97.1534 83.1223 163.9384 83.3947 84.725 136.2071 108.612 95.8214 143.6164 96.9554 134.416 80.7045 83.0071 101.9408 132.4624 126.8938 129.0411 96.7438 96.8752 99.9505 99.1145 94.6874 157.034 154.9069 108.8263 109.8164 77.7425 90.5812 103.2098 147.8945 82.5893 134.8616 81.953 83.7453 107.154 146.5516 100.8867 92.8514 84.5706 84.5925 131.2072 133.9218 101.2026 120.1904 102.7284 135.5087 101.4575 97.7886 152.5116 159.0322 110.6921 111.8806 83.0697 91.9882 98.2138 141.766 83.128 160.4493 134.8225 77.9724 83.1356 105.1166 95.0391 148.6307 104.9234 137.52 86.5452 77.6372 122.6067 138.5667 103.0013 95.3302 132.7768 99.0119 99.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 176.1738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2214 178.7249 184.4213 172.7115 171.7203 181.5945 188.0153 193.8019 181.5012 183.4558 177.222 184.3142 184.0503 173.818 201.4001 167.3178 178.0164 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 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 2 3 10 11 14 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 29 29 29 29 29 29 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 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 31 31 31 31 31 31 31 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 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 37 37 37 37 37 37 37 178.7891 -2.4673 -88.6494 106.8761 -74.3802 -160.5624 2.5878 -178.6685 95.1493 -79.5877 99.156 12.9738 40.4931 -140.7633 133.0546 -137.3228 41.4208 -44.7613 -99.7905 92.8917 20.425 161.874 -179.3357 13.3466 -59.1202 82.3288 1.3124 -166.0054 121.5279 -97.0231 67.582 -99.7358 -172.2025 -30.7535 137.2623 -30.0554 -102.5222 38.9268 136.1443 -31.1734 -103.6402 37.8088 -41.1525 151.5298 79.063 -139.488 98.2696 -95.3427 -22.7447 -165.1414 179.4041 -14.2082 58.3897 -84.007 -66.7196 99.6682 172.2661 29.8694 -1.1311 165.2566 -122.1455 95.4578 -136.5856 29.8021 102.4001 -39.9966 -136.3867 30.001 102.5989 -39.7978 41.265 -152.3473 -79.7493 137.854 -177.9558 -1.6308 -85.4891 87.8481 -106.1055 70.2196 -13.6387 159.6984 -1.8658 174.4593 90.601 -96.0619 80.8675 -102.8075 173.3343 -13.3286 -38.9579 137.3672 53.5089 -133.1539 138.3932 -45.2817 -129.14 44.1972 179.9787 1.9623 89.1061 -85.294 102.1899 -75.8265 11.3173 -163.0828 -77.9946 103.989 -168.8672 16.7327 -0.9283 -178.9446 -91.8009 93.799 42.0994 -135.917 -48.7733 136.8267 -136.0712 45.9124 133.0562 -41.3439 -102.2563 81.1996 -16.334 156.902 178.5504 2.0063 -95.5273 77.7086 74.3149 -102.2292 160.2372 -26.5268 -0.6017 -177.1458 85.3206 -101.4434 134.0575 -42.4867 -140.0202 33.2157 -43.6869 139.7689 42.2353 -144.5287 -77.5384 54.0822 109.5956 1.1236 -1.1622 -149.1226 -100.7559 -49.4621 -107.0402 3.7982 120.2572 8.2792 158.62 109.8062 -74.8347 -80.2215 -59.8495 -170.8049 23.0496 -115.3922 85.8754 102.8552 60.4401 170.809 -23.0246 -85.0296 -103.4661 115.7169 33.5975 88.6403 -21.0796 75.0345 -173.0489 -123.9416 -65.8743 -10.8315 -120.5514 -24.4374 87.4793 136.5866 -33.3902 -88.8003 85.1464 20.99 173.9094 124.0863 -73.0983 66.0857 10.6756 -175.3777 120.4659 -86.6147 -136.4378 26.3776 -76.5182 53.9867 -1.3428 -130.4074 111.6978 -104.464 -151.9779 -5.8103 -56.2706 -2.2707 133.8979 -113.1278 2.3225 96.4443 144.5223 78.7244 143.3966 -161.6754 -49.8642 85.6152 -155.7115 -58.0601 -9.4005 -143.3651 164.4864 -88.2958 59.6801 11.4528 161.8584 -7.9552 -98.4462 160.3555 109.5974 112.7171 22.2262 -78.9722 -129.7303 -156.4775 113.0316 11.8332 -38.9249 -114.2814 155.2277 54.0293 3.2712 38.779 -51.712 -152.9103 156.3315 0.7586 -121.4474 -47.4944 105.5532 145.312 117.3976 -4.8085 69.1445 -137.8078 -98.049 -110.4595 127.3344 -158.7126 -5.665 34.0939 -150.6572 87.1367 161.0897 -45.8626 -6.1038 49.5714 -72.6347 1.3183 154.366 -165.8752 7.8347 -115.4666 155.9047 112.8041 -39.5682 96.6386 -26.6627 -115.2914 -158.3921 49.2357 -160.9913 75.7074 -12.9213 -56.022 151.6058 -108.4749 128.2238 39.5951 -3.5056 -155.8778 -86.2921 -94.2169 8.9386 77.8149 -173.337 -39.6873 156.257 0.0549 117.7903 -109.0347 -149.8939 47.0565 -119.1257 -1.3903 131.7847 90.9255 -72.1242 -48.6783 69.0571 -157.7679 161.3729 -1.6768 111.6851 -130.5795 2.5956 -38.2637 158.6867 151.4719 -90.7927 42.3823 1.5231 -161.5265 0.684 -118.2597 -46.4948 151.0373 116.393 116.5416 -2.4021 69.3628 -93.1052 -127.7495 47.904 -71.0398 0.7251 -161.7428 163.6129 -149.5101 91.5462 163.3111 0.8432 -33.8011 -108.0113 133.045 -155.1901 42.3419 7.6976 88.4872 -130.6719 -15.6934 65.285 167.8694 118.8048 -46.4578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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. 0.00118 0.00267 0.00287 0.00306 0.00328 0.00344 0.00381 0.00398 0.00417 0.00434 0.00448 0.00488 0.00541 0.00612 0.00616 0.00653 0.00710 0.00782 0.00804 0.00882 0.00929 0.00984 0.01026 0.01072 0.01165 0.01193 0.01273 0.01323 0.01382 0.01523 0.01557 0.01715 0.01799 0.01854 0.01998 0.02117 0.02394 0.02434 0.02484 0.02580 0.02673 0.02787 0.03055 0.03180 0.03548 0.03633 0.04115 0.04219 0.04361 0.04452 0.04747 0.04980 0.05243 0.05266 0.05292 0.05336 0.05476 0.05517 0.05650 0.05709 0.05891 0.05922 0.06023 0.06162 0.06496 0.06573 0.06781 0.06969 0.07068 0.07205 0.07214 0.07400 0.07484 0.07751 0.07849 0.08002 0.08296 0.08406 0.08543 0.08709 0.08826 0.08980 0.09099 0.09264 0.09396 0.09601 0.09642 0.09917 0.10037 0.10234 0.10500 0.11630 0.12010 0.12589 0.12824 0.14845 0.15237 0.15788 0.17728 0.24064 0.24447 0.24945 0.25671 0.26434 0.26606 Angle between quadratic step and forces= 56.05 degrees. 1 2 0.00059330 0.00000044 0.00000070 0.00000033 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 4.73802 4.81595 4.77712 4.79060 4.76827 4.79203 5.43215 5.63027 5.66105 5.43992 5.62830 5.50278 4.46491 4.40420 4.74625 4.70192 2.56217 4.40189 4.48742 4.29758 4.50741 4.46816 4.41334 4.50385 4.27358 4.53677 4.55800 4.92464 4.93266 2.55161 4.44102 4.44818 4.76130 4.75445 2.55242 4.40143 4.45197 4.73637 4.77106 2.56888 4.75352 4.73908 5.19525 5.48368 3.77682 4.55439 4.70431 3.80760 4.49369 4.68471 5.22263 3.83235 4.86856 4.73795 5.35993 3.92361 2.58155 4.66564 4.69356 5.20574 3.80668 4.68412 4.88163 3.92293 2.57601 1.34826 1.37546 1.76229 1.74388 1.55499 2.22957 2.19145 1.51467 1.40544 1.72656 1.77861 2.30112 1.69923 1.57052 2.22308 1.73159 1.78939 1.69081 2.30179 2.24848 1.59658 1.44749 1.43520 1.61361 1.60514 2.30311 2.33251 1.30853 1.50810 2.30848 2.18740 1.50629 2.19954 2.29517 1.50256 1.49453 2.26988 2.02358 1.29275 2.27147 2.02728 1.98917 1.98360 1.76735 1.80011 1.68937 1.52275 1.74185 1.74178 1.79616 1.77807 1.71023 1.68006 1.70613 1.72213 2.69397 1.82578 1.97888 1.49348 1.78450 2.57622 1.66115 1.44847 2.85410 1.46329 1.46815 2.35544 1.83464 2.51470 1.71911 1.66540 1.41926 1.40566 2.42846 1.78388 2.28885 2.29210 1.75022 2.17209 1.70484 1.57664 2.65758 2.72503 1.91305 1.90245 1.48962 1.70192 2.52887 1.57856 1.68483 1.50667 1.46275 1.72227 2.59165 1.77477 2.42139 1.42492 1.41976 1.93139 2.38867 1.69984 1.56896 2.64565 2.72541 1.90793 1.90465 1.50100 1.68657 2.53234 1.56488 2.87269 1.70114 1.49904 1.45734 2.60589 1.77968 1.70312 1.42962 1.43243 2.42693 1.93876 2.38081 1.71132 1.70321 2.77002 2.67061 1.81822 1.99255 1.42116 1.77791 2.58799 1.69565 1.45076 2.86126 1.45551 1.47873 2.37726 1.89564 1.67240 2.50658 1.69219 2.34600 1.40856 1.44875 1.77920 2.31191 2.21471 2.25219 1.68850 1.69079 1.74447 1.72987 1.65261 2.74076 2.70364 1.89938 1.91666 1.35686 1.58094 1.80135 2.58125 1.44145 2.35378 1.43035 1.46163 1.87019 2.55781 1.76080 1.62056 1.47603 1.47642 2.29000 2.33738 1.76632 2.09772 1.79295 2.36507 1.77077 1.70673 2.66183 2.77564 1.93194 1.95269 1.44984 1.60550 1.71415 2.47428 1.45086 2.80037 2.35310 1.36087 1.45099 1.83463 1.65874 2.59409 1.83126 2.40018 1.51050 1.35502 2.13989 2.41844 1.79771 1.66383 2.31739 1.72808 1.72942 3.07481 3.11055 3.11934 3.21876 3.01438 2.99708 3.16942 3.28149 3.38248 3.16779 3.20191 3.09311 3.21689 3.21228 3.03370 3.51510 2.92025 3.10697 3.12046 -0.04306 -1.54722 1.86534 -1.29818 -2.80234 0.04517 -3.11835 1.66067 -1.38907 1.73060 0.22644 0.70674 -2.45678 2.32224 -2.39674 0.72293 -0.78123 -1.74167 1.62127 0.35648 2.82523 -3.13000 0.23294 -1.03184 1.43691 0.02291 -2.89734 2.12106 -1.69337 1.17953 -1.74072 -3.00550 -0.53675 2.39568 -0.52457 -1.78935 0.67940 2.37617 -0.54408 -1.80886 0.65989 -0.71825 2.64469 1.37991 -2.43452 1.71513 -1.66404 -0.39697 -2.88226 3.13119 -0.24798 1.01909 -1.46620 -1.16448 1.73954 3.00661 0.52132 -0.01974 2.88427 -2.13184 1.66605 -2.38387 0.52014 1.78722 -0.69807 -2.38040 0.52362 1.79069 -0.69460 0.72021 -2.65896 -1.39189 2.40601 -3.10592 -0.02846 -1.49207 1.53324 -1.85189 1.22556 -0.23804 2.78726 -0.03256 3.04489 1.58129 -1.67660 1.41140 -1.79433 3.02525 -0.23263 -0.67994 2.39751 0.93391 -2.32397 2.41542 -0.79031 -2.25392 0.77139 3.14122 0.03425 1.55519 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-0.87030 1.49427 -2.71768 -1.01334 -0.16407 -2.50219 2.87083 -1.54105 1.04161 0.19989 2.82496 -0.13884 -1.71821 2.79873 1.91284 1.96729 0.38792 -1.37832 -2.26422 -2.73105 1.97277 0.20653 -0.67937 -1.99459 2.70923 0.94299 0.05709 0.67682 -0.90254 -2.66879 2.72850 0.01324 -2.11966 -0.82893 1.84225 2.53617 2.04897 -0.08392 1.20680 -2.40520 -1.71128 -1.92788 2.22240 -2.77006 -0.09887 0.59505 -2.62946 1.52082 2.81155 -0.80045 -0.10653 0.86518 -1.26771 0.02301 2.69419 -2.89507 0.13674 -2.01527 2.72105 1.96880 -0.69059 1.68666 -0.46535 -2.01221 -2.76446 0.85933 -2.80983 1.32134 -0.22552 -0.97777 2.64602 -1.89324 2.23793 0.69107 -0.06118 -2.72058 -1.50608 -1.64439 0.15601 1.35813 -3.02530 -0.69267 2.72720 0.00096 2.05583 -1.90301 -2.61614 0.82129 -2.07914 -0.02427 2.30008 1.58695 -1.25880 -0.84960 1.20527 -2.75357 2.81649 -0.02927 1.94927 -2.27904 0.04530 -0.66783 2.76961 2.64368 -1.58463 0.73971 0.02658 -2.81917 0.01194 -2.06402 -0.81149 2.63610 2.03144 2.03403 -0.04193 1.21061 -1.62499 -2.22965 0.83608 -1.23988 0.01266 -2.82294 2.85558 -2.60944 1.59778 2.85032 0.01472 -0.58994 -1.88515 2.32207 -2.70858 0.73901 0.13435 1.54439 -2.28065 -0.27390 1.13944 2.92987 2.07353 -0.81084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.0475245 0.0459667 0.0265527 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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -10036.5738372286 -10036.5738372273 0.000000001299 -10036.5738372288 -0.000000001473 -10036.5738372285 0.000000000317 -10036.5738372 4 1.3668 9.702059443992e+03 -4.959660584922e+04 1.690588124347e+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. 1.3668 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= 3.97D+05 5.45D+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= 5.68D+05 1.41D+02. 111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 4.30D+04 3.03D+01. 111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 1.65D+03 3.04D+00. 111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 4.68D+01 4.13D-01. 111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 8.47D-01 5.07D-02. 111 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 1.08D-02 4.80D-03. 111 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 1.19D-04 4.07D-04. 79 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 9.70D-07 4.09D-05. 19 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 6.74D-09 2.69D-06. 3 vectors produced by pass 10 Test12= 2.98D-13 1.00D-09 XBig12= 5.20D-11 2.33D-07. 3 vectors produced by pass 11 Test12= 2.98D-13 1.00D-09 XBig12= 5.09D-13 2.84D-08. 2 vectors produced by pass 12 Test12= 2.98D-13 1.00D-09 XBig12= 5.50D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 994 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 861.29 Bohr**3. 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0.196979e+01 0.294421 0.677929 25 0.194736e+01 0.289447 0.666476 26 0.191456e+01 0.282070 0.649489 27 0.186076e+01 0.269691 0.620987 28 0.182122e+01 0.260362 0.599505 29 0.181301e+01 0.258401 0.594989 30 0.178418e+01 0.251440 0.578961 31 0.176678e+01 0.247183 0.569160 32 0.170679e+01 0.232180 0.534614 33 0.169251e+01 0.228532 0.526215 34 0.163625e+01 0.213851 0.492409 35 0.162859e+01 0.211811 0.487712 36 0.160246e+01 0.204788 0.471542 37 0.157977e+01 0.198595 0.457281 38 0.155187e+01 0.190856 0.439463 39 0.153836e+01 0.187059 0.430719 40 0.153110e+01 0.185004 0.425986 41 0.150182e+01 0.176617 0.406675 42 0.149744e+01 0.175350 0.403758 43 0.147870e+01 0.169879 0.391162 44 0.146956e+01 0.167187 0.384962 45 0.145448e+01 0.162707 0.374646 46 0.144275e+01 0.159190 0.366549 47 0.142618e+01 0.154174 0.354998 48 0.141544e+01 0.150892 0.347443 49 0.140695e+01 0.148277 0.341421 50 0.140066e+01 0.146332 0.336943 51 0.139073e+01 0.143242 0.329827 52 0.138499e+01 0.141446 0.325691 53 0.138158e+01 0.140375 0.323226 54 0.137206e+01 0.137372 0.316310 55 0.136183e+01 0.134122 0.308828 56 0.135115e+01 0.130704 0.300956 57 0.133852e+01 0.126625 0.291565 58 0.133300e+01 0.124829 0.287429 59 0.132304e+01 0.121573 0.279932 60 0.131323e+01 0.118342 0.272493 61 0.129613e+01 0.112650 0.259386 62 0.128773e+01 0.109825 0.252882 63 0.128160e+01 0.107753 0.248109 64 0.127312e+01 0.104870 0.241472 65 0.126359e+01 0.101606 0.233957 66 0.125964e+01 0.100247 0.230826 67 0.125403e+01 0.098308 0.226362 68 0.124065e+01 0.093651 0.215638 69 0.122405e+01 0.087797 0.202161 70 0.121789e+01 0.085610 0.197124 71 0.121138e+01 0.083279 0.191757 72 0.120177e+01 0.079821 0.183795 73 0.119464e+01 0.077239 0.177849 74 0.118876e+01 0.075096 0.172915 75 0.115385e+01 0.062148 0.143101 76 0.114858e+01 0.060163 0.138529 77 0.114378e+01 0.058344 0.134342 78 0.113656e+01 0.055594 0.128009 79 0.112978e+01 0.052995 0.122026 80 0.112724e+01 0.052018 0.119775 81 0.111334e+01 0.046628 0.107366 82 0.109597e+01 0.039797 0.091637 83 0.109573e+01 0.039703 0.091420 84 0.107615e+01 0.031873 0.073391 85 0.107118e+01 0.029863 0.068762 86 0.106686e+01 0.028106 0.064716 87 0.106433e+01 0.027077 0.062348 88 0.106231e+01 0.026251 0.060445 89 0.106073e+01 0.025607 0.058962 90 0.105768e+01 0.024354 0.056076 91 0.105550e+01 0.023460 0.054019 0.100000e+01 0.000000 0.000000 0.218983e+10 9.340410 21.507088 0.113955e+09 8.056733 18.551313 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0834 -2.7953 0.4326 2.8298 -470.7471 -477.0970 -464.2037 12.0729 3.8133 12.7134 -0.0645 -6.4144 6.4789 12.0729 3.8133 12.7134 59.3955 -74.0878 -0.7070 -21.3470 25.8844 31.6255 -22.7076 -18.1999 -47.2309 -13.7136 -21409.8078 -21118.5721 -3708.8539 214.4545 77.5332 231.7224 153.6426 -39.8700 74.1460 -6969.4353 -4208.9188 -3970.8741 112.1246 167.8956 8.5704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10036.5738372 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