Gaussian 16 GINC-C0249 RABBANI15 Checking optimization ES64L-G16RevC.02 25-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 102 C1[X(H5Mo7S24)] C1[X(H5Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -1 1 AuxInfo=1/1/N:1;12;17;22;2;7;27;6;9;11;14;28;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;29;30;31/CRV:;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3S1S1MoS1SS1S1MoS3SS1S1MoSSS1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s28;/rC:-.002,.063,-.815;2.782,2.468,.43;.473,1.803,-1.962;1.026,3.661,1.166;4.267,2.837,1.895;3.159,4.008,-1.424;.526,-3.601,.065;1.34,-1.549,-1.597;2.718,-2.663,1.376;.385,-5.262,1.388;2.192,-4.779,-1.279;-3.655,1.27,.116;-2.042,-.61,-1.467;-3.617,-.94,1.531;-4.52,2.39,1.716;-5.256,.39,-1.025;-2.719,-2.868,.089;-.45,-1.864,1.198;-1.208,-3.879,-1.444;-4.505,-2.879,-1.085;-2.92,-4.321,1.648;-1.172,3.774,-.027;-1.212,1.419,1.032;-2.892,2.881,-1.391;-.358,5.153,-1.473;-2.241,4.891,1.433;3.965,-.823,.042;1.862,.363,1.065;3.931,1.1,-1.256;4.788,-2.241,-1.35;5.427,-.461,1.551;3.512,-3.677,.97;2.602,-3.785,-2.095;2.444,5.053,-.953;-2.557,-.685,2.329;1.464,.097,2.284;/R:/0/N:7,17,27,1,12,2,22,11,10,18,20,21,9,30,31,3,8,13,15,16,6,5,25,26,19,14,29,24,4,28,23/E:(9,10)(11,12)(14,15)(16,17,18)(19,20)(23,24)/CRV:9.1,10.1,11.1,12.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,22.1,23.1,24.1,26.3,31.3 g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 17 17 17 17 22 22 22 22 27 27 27 27 28 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 18 19 20 21 23 24 25 26 28 29 30 31 36 2.1375 2.2385 2.2449 2.5912 2.6644 2.2469 2.1184 2.4395 2.3834 2.4565 2.5034 1.351 2.7209 2.1282 2.4433 2.292 2.3154 2.5923 1.3504 1.3498 2.6245 2.136 2.1539 2.6133 2.3342 2.5696 1.3511 2.7178 2.3781 2.1373 2.1406 2.5825 2.3699 2.1576 2.1265 2.6222 2.3203 2.1507 2.132 1.3096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 1 2 2 27 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 36 27 36 36 27 105.398 106.8657 93.4554 97.5569 103.1462 154.9311 84.7308 86.535 150.9776 76.3972 103.2284 91.9795 94.5882 152.3835 107.896 103.8971 104.1091 145.0525 75.9745 82.6209 123.6447 98.1378 91.3125 83.2193 81.003 163.48 90.621 104.831 105.1782 158.0728 95.4089 95.4083 112.5985 94.0117 95.4757 100.6383 92.4953 87.268 81.1119 157.5981 108.06 94.9402 104.7196 154.6633 100.5408 83.1871 109.5309 99.8387 101.4716 77.6194 154.5251 91.1506 93.8863 83.6635 157.47 91.8317 100.0592 103.9208 108.5473 82.752 90.2676 77.1158 153.4433 90.9731 97.9261 83.1746 149.7141 100.9339 97.407 103.1936 108.3046 99.0241 100.235 85.5688 97.2221 74.6021 150.3502 92.8178 94.9426 80.3077 149.0482 101.3638 100.9504 105.3827 107.9163 100.4571 103.5844 114.9165 89.1947 123.0029 120.9978 94.8439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 8 8 13 13 28 28 3 3 3 8 8 8 13 13 13 23 23 23 5 6 28 29 4 5 28 29 4 4 4 5 5 5 6 6 6 29 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 9 29 29 29 30 30 30 31 31 31 9 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 12 22 12 22 12 22 12 22 2 27 36 2 27 36 2 27 36 2 27 36 22 22 22 22 34 34 34 34 1 27 36 1 27 36 1 27 36 1 27 36 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 36 1 2 36 1 2 36 1 2 36 2 2 2 2 93.292 6.205 -127.5177 145.3954 -13.4184 -100.5054 -169.7615 103.1515 4.704 -87.0091 138.8478 109.5813 17.8682 -116.2749 -142.687 125.5999 -8.5431 -87.0411 -178.7542 47.1027 179.6669 70.7631 -74.8839 7.9609 17.5236 -87.0589 118.4291 172.375 73.9897 177.6564 -55.113 178.8432 -77.4901 49.7405 -26.1082 77.5585 -155.2108 -78.3788 25.2879 152.5185 -114.7569 73.5684 178.8638 -28.9743 74.6942 31.6085 -77.1983 174.1685 166.3599 68.7282 75.8904 -21.7413 -88.8311 173.5372 -10.265 -107.8967 -79.0434 -170.2914 -34.8588 84.399 -175.5244 -86.552 139.9909 20.733 -100.1759 83.3205 175.4391 -23.6627 77.0033 43.8088 -74.2854 177.45 173.6662 140.4716 22.3774 -85.8872 177.5754 -76.4213 69.6017 175.605 -87.8113 18.192 -41.7936 64.2098 87.7161 -172.6039 179.4762 -80.8438 24.0129 123.6929 -76.2519 23.4281 -71.5348 67.5293 179.5486 -25.8121 89.5452 45.8846 -70.7518 -179.4299 -15.3464 -59.0069 -175.6434 75.6786 177.1862 -20.1975 -121.206 83.6083 62.5433 19.8187 177.3618 -70.5027 -86.7544 174.8578 75.3323 -23.0555 -17.6777 -116.0655 177.5131 79.1253 68.2615 26.1446 175.6234 -73.5357 -90.5511 168.8842 40.0516 73.5011 -27.0636 -155.8961 -21.6567 -122.2214 108.946 177.3971 76.8324 -52.0001 58.6707 26.2946 174.846 -72.9314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 30 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00276 0.00529 0.00538 0.00757 0.00902 0.00970 0.01059 0.01265 0.01400 0.01511 0.01998 0.02081 0.02247 0.02256 0.02435 0.02729 0.02804 0.03194 0.03302 0.03590 0.03816 0.04383 0.04484 0.04594 0.04999 0.05167 0.05382 0.06154 0.06588 0.06694 0.06952 0.07381 0.07608 0.07930 0.08124 0.08385 0.08670 0.08735 0.08806 0.09068 0.09414 0.09563 0.09714 0.09926 0.10176 0.10511 0.10814 0.11172 0.11479 0.11615 0.11963 0.12117 0.12493 0.12581 0.12682 0.13077 0.13294 0.13402 0.13693 0.13888 0.14151 0.14435 0.14716 0.14970 0.15108 0.15389 0.15452 0.15631 0.16244 0.16463 0.16611 0.17323 0.17620 0.17926 0.18250 0.18673 0.18966 0.19346 0.20577 0.21257 0.22939 0.23418 0.23806 0.23937 0.24371 0.24527 0.24724 0.25007 0.25415 0.25487 0.25568 0.25609 0.25783 0.26257 0.27013 0.27955 0.29352 0.31801 0.33431 0.43661 1.00929 -8.97393339e-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 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 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 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-0.52073 1.37068 -2.68401 -1.41478 0.47663 2.70513 -1.49325 1.16646 2.99510 -0.58375 1.42796 0.59385 -1.25022 -3.13871 2.82704 1.09297 1.20319 -0.53088 -1.65044 2.89868 -0.68361 -2.41768 -1.50350 -2.97532 -0.72590 1.45248 -2.95009 -1.51691 2.54472 0.35016 -1.33126 1.42813 3.09079 -0.38463 1.39540 0.87423 -1.22129 3.12521 3.12653 2.60537 0.50985 -1.42684 3.09908 -1.31210 1.21239 3.08440 -1.48208 0.38992 -0.67895 1.19305 1.50742 -3.02974 -3.13995 -1.39394 0.39514 2.14116 -1.33665 0.40937 -1.24645 1.23872 -3.09053 -0.45287 1.48794 0.64867 -1.24194 -3.13486 -0.36577 -1.20505 -3.09566 1.29461 3.12814 -0.33330 -2.05864 1.45082 1.16384 0.34295 3.01832 -1.32315 -1.55687 3.03535 1.28316 -0.40781 -0.38245 -2.07342 3.07031 1.37934 1.28112 0.45532 3.08818 -1.25533 -1.48234 2.96349 0.93705 1.32858 -0.50878 -2.53522 -0.06220 -1.89956 2.35718 3.11050 1.27314 -0.75330 1.07687 0.54484 -3.12280 -1.14807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001137 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.442116e-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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 17 17 17 17 22 22 22 22 27 27 27 27 28 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 18 19 20 21 23 24 25 26 28 29 30 31 36 2.1689 2.277 2.17 2.5377 2.8702 2.2318 2.1006 2.356 2.536 2.4698 2.5691 1.3622 2.8411 2.1278 2.3895 2.3611 2.2814 2.5122 1.3506 1.3509 2.612 2.1231 2.1457 2.588 2.3423 2.5478 1.3523 2.6391 2.3959 2.1356 2.1229 2.5744 2.35 2.1619 2.1182 2.7173 2.3437 2.1293 2.1247 1.3555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 1 2 2 27 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 36 27 36 36 27 101.5672 109.6362 91.5177 84.5251 105.2609 148.9565 77.8983 96.3859 164.1006 75.466 105.6184 100.2556 87.5596 149.6362 105.3151 103.0235 101.3629 147.2137 85.6054 72.8776 121.744 94.0789 84.6364 83.7317 79.5211 168.9607 92.4261 102.1721 105.6358 156.5387 99.5781 94.1004 110.6587 96.2329 96.4832 100.9976 95.0973 86.8722 79.8012 156.1247 108.289 98.2748 104.065 151.224 100.2043 83.4171 113.6161 99.8359 101.4957 78.3024 155.1216 88.8549 97.2486 84.7588 153.2797 96.4531 98.6573 102.6908 108.4523 83.2288 90.6557 80.4615 156.5259 87.744 96.2731 83.5663 151.0465 99.2244 98.265 103.2051 108.336 97.581 100.5093 85.474 96.5981 75.1163 141.7813 98.604 99.3654 71.5383 149.924 101.1152 100.8838 104.8416 108.9466 103.4469 106.9019 115.842 93.7292 109.2264 123.7044 105.6276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3 3 8 8 13 13 28 28 3 3 3 8 8 8 13 13 13 23 23 23 5 6 28 29 4 5 28 29 4 4 4 5 5 5 6 6 6 29 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 9 29 29 29 30 30 30 31 31 31 9 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 12 22 12 22 12 22 12 22 2 27 36 2 27 36 2 27 36 2 27 36 22 22 22 22 34 34 34 34 1 27 36 1 27 36 1 27 36 1 27 36 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 36 1 2 36 1 2 36 1 2 36 2 2 2 100.2985 13.5246 -144.0441 129.182 -9.6533 -96.4272 -175.7557 97.4704 4.9371 -93.2581 124.4097 108.032 9.8368 -132.4954 -148.6754 113.1294 -29.2029 -88.0629 173.7419 31.4097 178.0243 68.7989 -79.1322 -30.1056 -40.6168 -150.0813 60.978 109.3256 75.4046 -176.2257 -48.5157 -179.1257 -70.756 56.9541 -29.8388 78.5309 -153.759 -81.0578 27.3119 155.022 -85.5726 66.8374 171.5966 -33.4511 81.8259 34.0611 -71.6297 -179.8336 161.9778 62.6218 68.9348 -30.4212 -94.5641 166.0798 -39.1953 -138.5513 -86.1323 -170.4635 -41.5832 83.2329 -169.0286 -86.9112 145.8053 20.0599 -76.248 81.825 177.0926 -22.0365 79.9513 50.0798 -69.9749 179.0616 179.1364 149.2649 29.2102 -81.7534 177.5664 -75.1826 69.4679 176.7189 -84.9199 22.3312 -38.8869 68.3641 86.3728 -173.6041 -179.8969 -79.8739 22.6517 122.6748 -76.5748 23.4483 -71.4269 70.9758 -177.0737 -25.9418 85.2568 37.1872 -71.1596 -179.6162 -20.9543 -69.0239 -177.3707 74.1727 179.2232 -19.0948 -117.9506 83.1239 66.6652 19.6475 172.9426 -75.8056 -89.2074 173.9055 73.5275 -23.3596 -21.9242 -118.8113 175.9187 79.0316 73.3696 26.0807 176.9392 -71.9232 -84.9281 169.8021 53.6884 76.1155 -29.1542 -145.268 -3.5573 -108.827 135.0592 178.2154 72.9456 -43.1681 61.7149 31.2199 -178.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 34 35 36 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 3 4 5 6 8 9 10 11 13 14 15 16 18 19 20 21 23 24 25 26 28 29 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01 -2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01 S 3 1.00 4.5648731303e+01 4.9664522326e+00 2.0116242047e+00 -1.0736062573e-01 6.5066293018e-01 5.9712155354e-01 S 1 1.00 3.5661077013e-01 1.0000000000e+00 S 1 1.00 1.3507221477e-01 1.0000000000e+00 P 5 1.00 2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00 -9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01 P 1 1.00 6.1776161679e-01 1.0000000000e+00 P 1 1.00 1.6993376871e-01 1.0000000000e+00 D 1 1.00 5.5000000000e-01 1.0000000000e+00 1 2 7 12 17 22 27 S 2 1.00 1.4000000000e+01 1.2500000000e+01 -2.2490043406e-01 3.3151248555e-01 S 1 1.00 4.0921501803e+00 1.0000000000e+00 S 1 1.00 9.7053602586e-01 1.0000000000e+00 S 1 1.00 4.4217620170e-01 1.0000000000e+00 S 1 1.00 9.2915024334e-02 1.0000000000e+00 S 1 1.00 3.5016314389e-02 1.0000000000e+00 P 4 1.00 8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01 6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01 P 1 1.00 3.0428197472e-01 1.0000000000e+00 P 1 1.00 1.0000000000e-01 1.0000000000e+00 P 1 1.00 3.3000000000e-02 1.0000000000e+00 D 3 1.00 5.0044445497e+00 1.7736823324e+00 7.6950591696e-01 -2.1587364862e-02 2.0958680086e-01 4.3730880599e-01 D 1 1.00 3.1530878939e-01 1.0000000000e+00 D 1 1.00 1.1754374390e-01 1.0000000000e+00 F 1 1.00 1.1805100000e+00 1.0000000000e+00 F 1 1.00 3.3348000000e-01 1.0000000000e+00 G 1 1.00 6.4670000000e-01 1.0000000000e+00 1 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 2 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 3 16 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 8 16 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 13 16 No pseudopotential on this center. 14 16 No pseudopotential on this center. 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 18 16 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 16 No pseudopotential on this center. 21 16 No pseudopotential on this center. 22 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 23 16 No pseudopotential on this center. 24 16 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 16 No pseudopotential on this center. 27 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 28 16 No pseudopotential on this center. 29 16 No pseudopotential on this center. 30 16 No pseudopotential on this center. 31 16 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No 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8.102261 7.833644 8.889441 9.133078 10.316701 2.123100 5.276663 3.509313 0.000000 5.066808 8.558495 5.987991 7.488727 10.409390 9.352934 7.104806 6.890797 8.886807 8.358135 9.063712 2.145735 3.431852 3.288600 3.459902 0.000000 3.970569 7.922548 6.044452 7.671992 9.416105 9.438012 3.327192 4.599898 5.603480 4.104838 5.467289 4.318078 3.062399 2.547847 5.864156 4.346363 0.000000 2.678249 5.700933 4.754124 5.705119 6.942168 7.559251 2.361138 3.218389 3.347675 3.495866 4.651436 4.554268 3.480663 3.275612 5.922989 5.659094 2.639055 0.000000 4.145241 8.018674 6.052163 8.402134 9.510509 9.325915 2.281362 3.562893 5.099035 3.514080 3.567704 6.013946 3.462434 4.827837 7.864175 5.945515 2.395933 3.398517 0.000000 5.182368 9.352979 6.922355 8.910685 11.053443 10.535809 5.171849 6.018811 7.644035 5.984458 6.978541 4.427141 3.415922 3.291654 5.977992 3.395728 2.135635 4.646928 3.441199 0.000000 5.735731 9.256936 7.886044 9.005483 10.442719 11.042894 3.939442 6.036825 5.919921 3.507495 5.973520 5.929409 5.170715 3.516145 7.009886 5.980676 2.122929 3.568020 3.533014 3.455112 0.000000 3.930700 4.197008 3.135046 2.569141 5.908939 4.744278 7.497241 6.010317 7.555350 9.119263 9.152175 3.503341 4.778386 5.477427 4.042573 5.358197 6.801478 5.667792 7.815939 7.476036 8.444670 0.000000 2.537693 4.436014 3.381648 3.322027 6.002445 5.939592 5.361788 4.639594 5.628092 6.737610 7.352444 2.587955 3.517631 3.335573 3.575837 4.586536 4.578326 3.247643 5.850156 5.714576 5.995654 2.574364 0.000000 4.008604 6.027515 3.635921 4.816453 7.956358 6.334896 7.475500 6.155183 8.372036 9.173815 9.176803 2.342263 3.667392 4.847397 3.522894 3.445451 6.020603 5.841060 7.085797 6.039642 7.898393 2.349957 3.285405 0.000000 5.173990 4.366604 3.477615 3.291956 6.044187 3.754417 8.875590 6.883048 8.792532 10.689544 10.151900 5.340106 6.042913 7.502151 5.930639 6.843708 8.539923 7.384561 9.165027 9.071788 10.331147 2.161891 4.587034 3.414188 0.000000 5.692737 5.641542 5.232127 3.503806 6.899729 6.310754 8.936734 7.843782 8.859344 10.277637 10.820202 4.039460 6.336347 5.901792 3.377839 5.922289 7.823566 6.809563 9.277188 8.411910 9.184343 2.118229 3.586437 3.504769 3.470147 0.000000 4.489640 3.835579 4.897362 5.589564 4.246703 5.443586 4.406721 3.231146 2.512160 5.651084 4.378407 8.092155 6.430981 7.836002 9.449191 9.495339 7.059467 4.760401 6.302756 8.858184 7.933241 7.022166 5.884904 8.120107 7.671131 8.608467 0.000000 2.870202 2.536028 3.428449 3.306117 3.639374 4.693398 4.411424 3.268394 3.191860 5.801246 5.645027 5.759899 4.992694 5.772399 6.864841 7.473076 5.803762 3.336407 5.970623 7.534190 6.885143 4.602711 3.319971 5.920161 5.718526 5.990396 2.717316 0.000000 4.177041 2.469816 3.483606 4.537962 3.543583 3.280065 5.736538 3.535710 4.588627 7.431930 5.848226 7.674218 6.141467 8.184868 9.062127 9.115129 7.733276 5.652473 7.086660 9.189907 9.082509 5.853937 5.594017 7.036324 5.917161 7.655496 2.343716 2.973767 0.000000 5.650714 5.622345 6.062342 7.512210 6.068376 6.702281 4.728557 3.678527 3.527833 5.893322 3.562546 9.462073 7.211755 9.109349 11.058573 10.542222 7.794632 5.953541 6.392591 9.443392 8.626390 8.675429 7.557010 9.428626 9.133690 10.437551 2.129344 4.683166 3.451338 0.000000 6.247124 4.300305 6.453445 6.045312 3.599342 5.988216 6.124456 5.317960 3.544383 6.896719 6.085692 9.507257 8.307683 9.196799 10.545088 11.134384 8.727427 6.216854 8.210176 10.650156 9.327115 8.041495 7.056950 9.548171 8.616112 9.324976 2.124734 3.758241 3.543812 3.462160 0.000000 5.646209 6.458036 6.959736 7.708760 6.729961 8.317862 3.275583 4.136503 1.350610 3.384143 3.062717 8.839929 7.060128 7.677145 10.172304 9.955303 6.390638 4.448569 5.494856 8.385039 6.502635 8.834583 6.940254 9.573197 9.970749 10.196362 2.983506 4.428666 5.249047 3.193896 3.801501 0.000000 4.820706 6.853282 5.887535 8.234043 7.935557 7.935261 2.960783 2.587230 3.832847 4.396684 1.350880 8.353283 5.578853 7.732923 10.209098 8.912884 5.839069 4.893243 3.908658 7.208882 6.749039 8.593633 7.112386 8.635631 9.347950 10.413820 3.890196 5.293182 4.923622 2.880324 5.796130 3.600782 0.000000 4.942221 2.804051 2.914366 3.203557 4.446250 1.362192 8.237170 5.898287 7.701340 10.113671 9.018747 6.728747 6.392115 8.385999 7.705121 8.259358 8.846866 7.236955 8.912452 9.735908 10.581137 3.691299 5.241765 5.107875 2.484716 5.367904 6.009208 4.789862 3.904983 7.297717 6.848818 8.704690 8.060230 0.000000 4.051619 6.786621 5.763618 5.839693 8.026684 8.570255 4.906604 5.588848 5.743206 5.522021 7.275101 3.139729 4.147525 1.352326 3.741229 4.415503 3.113463 2.692034 5.169663 4.434784 3.766624 5.178224 2.769711 5.156639 7.276663 5.532270 7.054474 4.879455 7.554691 8.524300 8.199141 6.918653 7.522111 7.967274 0.000000 3.669784 3.245452 4.440256 3.341569 3.861646 5.552205 4.871715 4.360871 3.449638 5.863216 6.391543 5.752942 5.599677 5.491209 6.492725 7.609272 5.914564 3.370173 6.501688 7.736636 6.696706 4.780819 3.222341 6.257800 6.191853 5.716295 3.648175 1.355530 4.215764 5.686217 4.151681 4.753598 6.274764 5.616399 4.373253 0.000000 H5Mo7S24(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;12;17;22;7;27;2;6;9;11;28;14;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;29;30;31/CRV:;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoSSS1SMoS1S3S1S1MoS3SS1S1MoS3SS1S1MoSSS1S1HHHHH/rB:;s1;s2;s2;s2;;s1s7;;s7;s7;;s1;s12;s12;s12;s14;s1s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2;s2s27;s27;s27;s9;s11;s6;s14;s28;/rC:.2186,-.0277,-.8427;-3.2208,-2.2582,.2754;-.753,-1.7113,-1.8048;-1.5902,-3.4689,1.2008;-4.8267,-2.3455,1.6267;-3.8312,-3.6709,-1.5086;-.0168,3.6282,-.0393;-1.105,1.7027,-1.505;-2.3166,2.9492,1.4845;.2443,5.164,1.4101;-1.5632,4.9419,-1.3013;3.5018,-1.7953,.1402;2.1431,.3351,-1.7773;3.7616,.43,1.4829;4.2501,-3.039,1.6897;5.159,-1.1326,-1.0509;3.1089,2.5049,.156;.775,1.722,1.1072;1.8017,3.761,-1.4104;4.8697,2.2507,-1.0255;3.518,3.9326,1.673;.6587,-3.8384,.0149;1.0868,-1.5096,1.0254;2.4903,-3.291,-1.3518;-.3795,-5.1405,-1.3637;1.5277,-5.0324,1.5334;-3.8811,1.5176,.1378;-1.9589,-.1884,1.0202;-3.9259,-.4068,-1.1994;-4.5421,2.9887,-1.2525;-5.4017,1.2074,1.589;-2.9708,4.1147,1.2899;-2.0209,4.0257,-2.1822;-2.5462,-4.0087,-1.8087;2.7146,.3119,2.3306;-1.6125,-.3218,2.3239;/R:/0/N:27,2,22,12,17,7,1,9,30,31,6,28,5,25,26,15,16,20,21,11,10,3,13,29,4,24,14,19,8,23,18/E:(9,10)(11,12)(14,15)(16,17)(18,19)(22,23)/CRV:9.1,10.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,21.1,22.1,23.1,27.3,30.3,31.3 0.0385224 0.0366786 0.0213852 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 945 945 947 947 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 941 941 941 941 941 MxSgAt= 36 MxSgA2= 36. 1 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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NGot= 14763950080 LenX= 14761999925 LenY= 14761042463 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. 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2.90948 2.91534 2.92358 2.92568 2.94720 2.95006 2.95733 2.96331 2.96801 2.97197 2.98292 2.99149 3.11285 3.12536 3.14185 3.14885 3.15899 3.16583 3.17703 24.70876 24.72660 24.75860 24.78172 24.84317 24.88575 24.91552 84.92960 84.93300 84.94559 84.95136 84.97630 84.99028 84.99452 1-A. -9.63814684e-02 6.60375400e-01 7.38761548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2450 1.6785 1.8777 2.5305 -556.3826 -541.7833 -488.5097 2.6252 -1.7124 -1.1982 -27.4907 -12.8914 40.3821 2.6252 -1.7124 -1.1982 33.7614 42.9807 6.5814 -14.5723 -6.0814 4.0779 7.1931 3.2411 -7.7105 3.6128 -27459.2599 -25717.1024 -4560.1018 138.0199 -30.5060 -42.6191 13.4458 -12.3285 -58.4600 -8772.8712 -5172.6357 -4924.2234 -17.5226 -115.9287 -1.0802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.0496 0. 0. 0. 8.055E-9 1.05E-5 -20.7760117,-9.2870863,30.063098,0.4017489,0.8165257,0.2229221 C01 [X(H5Mo7S24)] 0.1799567 -0.6568322 0.7261823 0.000004348 -0.000017391 0.000000126 -0.000020946 0.000008582 -0.000001564 -0.000018220 0.000001815 0.000001155 0.000010509 0.000002943 0.000009986 0.000006509 -0.000015681 0.000002635 -0.000038444 0.000002834 -0.000015252 -0.000022752 0.000019253 0.000004503 -0.000007010 0.000000854 -0.000002950 0.000006529 -0.000009619 -0.000004953 0.000004662 -0.000002591 -0.000007859 -0.000002046 0.000000280 -0.000011664 0.000000049 0.000011040 0.000004128 0.000006185 0.000006591 -0.000002567 0.000005208 -0.000009405 -0.000001852 0.000001602 -0.000003701 0.000011930 0.000001658 -0.000001157 0.000012223 -0.000005241 0.000001520 0.000016631 0.000008581 -0.000007389 -0.000001836 0.000001327 -0.000005840 -0.000014515 -0.000000978 0.000002872 0.000001717 0.000002602 -0.000001076 -0.000002408 0.000010932 -0.000001709 0.000031347 0.000000982 0.000014091 -0.000008565 -0.000005723 -0.000001636 0.000006666 -0.000005522 -0.000003633 0.000009497 0.000000483 -0.000001516 0.000010144 -0.000002847 0.000009907 -0.000009892 -0.000009465 0.000003929 -0.000030203 0.000014735 0.000000260 0.000009821 -0.000008485 -0.000002409 -0.000008587 0.000004205 0.000000683 -0.000010369 0.000001736 -0.000000916 -0.000011841 -0.000003560 0.000004007 -0.000008721 0.000037265 0.000002494 0.000008794 0.000002721 0.000000549 0.000005052 0.000018412 -0.000008835 0.000009242 1441.140000000001 AuxInfo=1/1/N:1;12;17;22;7;27;2;6;9;11;28;14;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;29;30;31/CRV:;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoSSS1SMoS1S3S1S1MoS3SS1S1MoS3SS1S1MoSSS1S1HHHHH/rB:;s1;s2;s2;s2;;s1s7;;s7;s7;;s1;s12;s12;s12;s14;s1s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2;s2s27;s27;s27;s9;s11;s6;s14;s28;/rC:-.2038,.0198,-.8268;2.895,2.6702,.3681;.5375,1.8392,-1.7457;1.1096,3.6296,1.3025;4.4654,2.9449,1.736;3.3204,4.1899,-1.3812;.5186,-3.587,-.095;1.3459,-1.5016,-1.5114;2.6954,-2.6361,1.4636;.4581,-5.1745,1.3206;2.2366,-4.6528,-1.3687;-3.7023,1.3064,.1607;-2.0554,-.5797,-1.7865;-3.6675,-.9616,1.4558;-4.622,2.4045,1.7278;-5.2468,.4514,-1.0589;-2.7315,-2.9006,.0936;-.5313,-1.83,1.0821;-1.2562,-3.9352,-1.4855;-4.5027,-2.8615,-1.0991;-2.9537,-4.4024,1.5776;-1.1608,3.717,.1032;-1.2766,1.3309,1.0625;-2.8926,2.9563,-1.2913;-.2993,5.1764,-1.2391;-2.1932,4.7503,1.6372;4.0608,-.978,.1607;1.9198,.4335,1.0593;3.8536,.9627,-1.1369;4.9237,-2.3166,-1.2527;5.5159,-.4962,1.6321;3.5025,-3.6982,1.2517;2.572,-3.6647,-2.2266;2.0035,4.3573,-1.6865;-2.6517,-.7211,2.3155;1.5499,.4913,2.3621;/R:/0/N:27,2,22,12,17,7,1,9,30,31,6,28,5,25,26,15,16,20,21,11,10,3,13,29,4,24,14,19,8,23,18/E:(9,10)(11,12)(14,15)(16,17)(18,19)(22,23)/CRV:9.1,10.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,21.1,22.1,23.1,27.3,30.3,31.3 Gaussian 16 GINC-C0249 RABBANI15 Checking optimization ES64L-G16RevC.02 102 C1[X(H5Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;12;17;22;7;27;2;6;9;11;28;14;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;29;30;31/CRV:;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoSSS1SMoS1S3S1S1MoS3SS1S1MoS3SS1S1MoSSS1S1HHHHH/rB:;s1;s2;s2;s2;;s1s7;;s7;s7;;s1;s12;s12;s12;s14;s1s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2;s2s27;s27;s27;s9;s11;s6;s14;s28;/rC:-.2038,.0198,-.8268;2.895,2.6702,.3681;.5375,1.8392,-1.7457;1.1096,3.6296,1.3025;4.4654,2.9449,1.736;3.3204,4.1899,-1.3812;.5186,-3.587,-.095;1.3459,-1.5016,-1.5114;2.6954,-2.6361,1.4636;.4581,-5.1745,1.3206;2.2366,-4.6528,-1.3687;-3.7023,1.3064,.1607;-2.0554,-.5797,-1.7865;-3.6675,-.9616,1.4558;-4.622,2.4045,1.7278;-5.2468,.4514,-1.0589;-2.7315,-2.9006,.0936;-.5313,-1.83,1.0821;-1.2562,-3.9352,-1.4855;-4.5027,-2.8615,-1.0991;-2.9537,-4.4024,1.5776;-1.1608,3.717,.1032;-1.2766,1.3309,1.0625;-2.8926,2.9563,-1.2913;-.2993,5.1764,-1.2391;-2.1932,4.7503,1.6372;4.0608,-.978,.1607;1.9198,.4335,1.0593;3.8536,.9627,-1.1369;4.9237,-2.3166,-1.2527;5.5159,-.4962,1.6321;3.5025,-3.6982,1.2517;2.572,-3.6647,-2.2266;2.0035,4.3573,-1.6865;-2.6517,-.7211,2.3155;1.5499,.4913,2.3621;/R:/0/N:27,2,22,12,17,7,1,9,30,31,6,28,5,25,26,15,16,20,21,11,10,3,13,29,4,24,14,19,8,23,18/E:(9,10)(11,12)(14,15)(16,17)(18,19)(22,23)/CRV:9.1,10.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,21.1,22.1,23.1,27.3,30.3,31.3 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 206.6400000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "01.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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 17 17 17 17 22 22 22 22 27 27 27 27 28 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 18 19 20 21 23 24 25 26 28 29 30 31 36 2.1689 2.277 2.17 2.5377 2.8702 2.2318 2.1006 2.356 2.536 2.4698 2.5691 1.3622 2.8411 2.1278 2.3895 2.3611 2.2814 2.5122 1.3506 1.3509 2.612 2.1231 2.1457 2.588 2.3423 2.5478 1.3523 2.6391 2.3959 2.1356 2.1229 2.5744 2.35 2.1619 2.1182 2.7173 2.3437 2.1293 2.1247 1.3555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 1 2 2 27 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 36 27 36 36 27 101.5672 109.6362 91.5177 84.5251 105.2609 148.9565 77.8983 96.3859 164.1006 75.466 105.6184 100.2556 87.5596 149.6362 105.3151 103.0235 101.3629 147.2137 85.6054 72.8776 121.744 94.0789 84.6364 83.7317 79.5211 168.9607 92.4261 102.1721 105.6358 156.5387 99.5781 94.1004 110.6587 96.2329 96.4832 100.9976 95.0973 86.8722 79.8012 156.1247 108.289 98.2748 104.065 151.224 100.2043 83.4171 113.6161 99.8359 101.4957 78.3024 155.1216 88.8549 97.2486 84.7588 153.2797 96.4531 98.6573 102.6908 108.4523 83.2288 90.6557 80.4615 156.5259 87.744 96.2731 83.5663 151.0465 99.2244 98.265 103.2051 108.336 97.581 100.5093 85.474 96.5981 75.1163 141.7813 98.604 99.3654 71.5383 149.924 101.1152 100.8838 104.8416 108.9466 103.4469 106.9019 115.842 93.7292 109.2264 123.7044 105.6276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 8 8 13 13 28 28 3 3 3 8 8 8 13 13 13 23 23 23 5 6 28 29 4 5 28 29 4 4 4 5 5 5 6 6 6 29 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 9 29 29 29 30 30 30 31 31 31 9 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 12 22 12 22 12 22 12 22 2 27 36 2 27 36 2 27 36 2 27 36 22 22 22 22 34 34 34 34 1 27 36 1 27 36 1 27 36 1 27 36 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 36 1 2 36 1 2 36 1 2 36 2 2 2 2 100.2985 13.5246 -144.0441 129.182 -9.6533 -96.4272 -175.7557 97.4704 4.9371 -93.2581 124.4097 108.032 9.8368 -132.4954 -148.6754 113.1294 -29.2029 -88.0629 173.7419 31.4097 178.0243 68.7989 -79.1322 -30.1056 -40.6168 -150.0813 60.978 109.3256 75.4046 -176.2257 -48.5157 -179.1257 -70.756 56.9541 -29.8388 78.5309 -153.759 -81.0578 27.3119 155.022 -85.5726 66.8374 171.5966 -33.4511 81.8259 34.0611 -71.6297 -179.8336 161.9778 62.6218 68.9348 -30.4212 -94.5641 166.0798 -39.1953 -138.5513 -86.1323 -170.4635 -41.5832 83.2329 -169.0286 -86.9112 145.8053 20.0599 -76.248 81.825 177.0926 -22.0365 79.9513 50.0798 -69.9749 179.0616 179.1364 149.2649 29.2102 -81.7534 177.5664 -75.1826 69.4679 176.7189 -84.9199 22.3312 -38.8869 68.3641 86.3728 -173.6041 -179.8969 -79.8739 22.6517 122.6748 -76.5748 23.4483 -71.4269 70.9758 -177.0737 -25.9418 85.2568 37.1872 -71.1596 -179.6162 -20.9543 -69.0239 -177.3707 74.1727 179.2232 -19.0948 -117.9506 83.1239 66.6652 19.6475 172.9426 -75.8056 -89.2074 173.9055 73.5275 -23.3596 -21.9242 -118.8113 175.9187 79.0316 73.3696 26.0807 176.9392 -71.9232 -84.9281 169.8021 53.6884 76.1155 -29.1542 -145.268 -3.5573 -108.827 135.0592 178.2154 72.9456 -43.1681 61.7149 31.2199 -178.9165 -65.7755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00246 0.00320 0.00391 0.00444 0.00472 0.00505 0.00604 0.00638 0.00749 0.00786 0.00807 0.01012 0.01086 0.01200 0.01247 0.01271 0.01310 0.01529 0.01616 0.01860 0.01881 0.01947 0.02294 0.02442 0.02546 0.02616 0.02762 0.02925 0.03037 0.03185 0.03377 0.03604 0.03704 0.03798 0.04075 0.04223 0.04392 0.04602 0.04880 0.05081 0.05263 0.05353 0.05530 0.05817 0.06092 0.06245 0.06483 0.06659 0.06877 0.07116 0.07340 0.07445 0.07713 0.07976 0.08090 0.08191 0.08564 0.08875 0.09113 0.09378 0.09591 0.09843 0.10237 0.10278 0.10585 0.10963 0.11025 0.11215 0.11560 0.12021 0.12966 0.13332 0.13655 0.14180 0.14966 0.15301 0.16109 0.16952 0.17836 0.19168 0.21593 0.22304 0.23317 0.23976 0.24099 0.24358 0.24766 0.25722 0.25921 0.26207 0.26437 0.26688 0.27027 0.27299 0.27573 0.27968 0.28274 0.29344 0.31719 0.39620 0.86010 Angle between quadratic step and forces= 58.70 degrees. 1 2 0.00037980 0.00000016 0.00000018 0.00000005 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 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 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 4.09861 4.30285 4.10069 4.79555 5.42390 4.21751 3.96960 4.45213 4.79240 4.66728 4.85497 2.57417 5.36898 4.02094 4.51553 4.46190 4.31115 4.74729 2.55228 2.55279 4.93588 4.01208 4.05485 4.89053 4.42624 4.81473 2.55553 4.98709 4.52766 4.03577 4.01175 4.86484 4.44077 4.08538 4.00287 5.13498 4.42898 4.02388 4.01516 2.56158 1.77268 1.91351 1.59729 1.47524 1.83715 2.59978 1.35958 1.68225 2.86410 1.31713 1.84339 1.74979 1.52820 2.61164 1.83809 1.79810 1.76912 2.56936 1.49410 1.27195 2.12483 1.64199 1.47718 1.46139 1.38791 2.94892 1.61314 1.78324 1.84369 2.73212 1.73797 1.64236 1.93136 1.67958 1.68395 1.76274 1.65976 1.51621 1.39279 2.72489 1.89000 1.71522 1.81628 2.63936 1.74890 1.45590 1.98297 1.74246 1.77143 1.36663 2.70738 1.55081 1.69731 1.47932 2.67524 1.68342 1.72189 1.79229 1.89285 1.45262 1.58224 1.40432 2.73189 1.53142 1.68028 1.45851 2.63626 1.73179 1.71505 1.80127 1.89082 1.70311 1.75422 1.49180 1.68595 1.31103 2.47455 1.72097 1.73425 1.24858 2.61667 1.76479 1.76075 1.82983 1.90148 1.80549 1.86579 2.02182 1.63588 1.90636 2.15905 1.84355 1.75054 0.23605 -2.51404 2.25465 -0.16848 -1.68297 -3.06751 1.70118 0.08617 -1.62766 2.17136 1.88551 0.17168 -2.31248 -2.59488 1.97448 -0.50969 -1.53699 3.03237 0.54820 3.10711 1.20077 -1.38112 -0.52544 -0.70890 -2.61941 1.06427 1.90809 1.31606 -3.07572 -0.84676 -3.12633 -1.23492 0.99404 -0.52079 1.37062 -2.68360 -1.41472 0.47668 2.70564 -1.49352 1.16653 2.99493 -0.58383 1.42813 0.59448 -1.25017 -3.13869 2.82705 1.09296 1.20314 -0.53095 -1.65046 2.89864 -0.68409 -2.41818 -1.50329 -2.97515 -0.72576 1.45269 -2.95011 -1.51689 2.54478 0.35011 -1.33078 1.42812 3.09085 -0.38461 1.39541 0.87406 -1.22129 3.12521 3.12652 2.60516 0.50981 -1.42687 3.09912 -1.31218 1.21244 3.08433 -1.48213 0.38975 -0.67870 1.19318 1.50749 -3.02996 -3.13979 -1.39406 0.39535 2.14108 -1.33648 0.40925 -1.24663 1.23876 -3.09052 -0.45277 1.48801 0.64904 -1.24197 -3.13489 -0.36572 -1.20469 -3.09570 1.29456 3.12804 -0.33327 -2.05863 1.45079 1.16353 0.34291 3.01842 -1.32306 -1.55696 3.03522 1.28330 -0.40770 -0.38265 -2.07365 3.07036 1.37936 1.28054 0.45519 3.08817 -1.25530 -1.48227 2.96361 0.93704 1.32847 -0.50884 -2.53541 -0.06209 -1.89939 2.35723 3.11045 1.27314 -0.75343 1.07713 0.54489 -3.12268 -1.14800 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.0385224 0.0366786 0.0213852 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 941 941 941 941 941 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -10036.0496000380 -10036.0496000376 0.000000000364 -10036.0496000375 0.000000000175 -10036.0496000 3 -0.0000 9.701710186653e+03 -4.814206701793e+04 1.620397287745e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761999925 LenY= 14761042463 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10827 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.95D-13 1.00D-09 XBig12= 1.70D+04 2.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.95D-13 1.00D-09 XBig12= 2.12D+04 1.35D+01. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 6.69D+02 1.08D+00. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 2.23D+01 1.58D-01. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 3.58D-01 2.38D-02. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 2.24D-03 1.64D-03. 106 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 1.40D-05 1.11D-04. 69 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 3.85D-08 5.64D-06. 5 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 1.12D-10 2.56D-07. 3 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 3.62D-13 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 831 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 821.34 Bohr**3. 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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 32.4152 34.3363 42.4261 45.2938 48.4868 55.2730 58.0364 63.1853 66.1343 69.0943 72.8173 76.2892 79.8412 86.5431 88.5440 91.3880 93.1001 94.9440 97.2419 101.8586 103.7503 105.4622 109.7021 111.6914 113.0656 115.1101 116.4810 117.7931 120.2077 121.8639 128.8755 131.5177 135.6936 143.8202 147.1154 148.6416 151.4057 156.1076 161.7039 163.7111 169.0721 171.1711 174.4267 177.3042 180.0637 186.4109 190.0325 193.5678 195.8297 197.7830 200.5359 208.8052 213.4389 223.9721 230.5020 235.2637 236.4155 238.6640 264.3446 267.2798 276.4325 284.7694 292.9968 299.0938 312.0439 317.1105 326.1150 328.6550 341.9651 347.6852 354.4870 363.7513 366.7689 368.3191 397.6838 407.4901 429.5586 440.0238 479.9701 485.6887 494.8725 509.1972 509.7568 516.7036 524.5067 532.1188 533.4895 538.4436 543.6603 544.3706 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0.151359e+01 0.180007 0.414482 55 0.148985e+01 0.173143 0.398677 56 0.147346e+01 0.168337 0.387610 57 0.146960e+01 0.167199 0.384990 58 0.146219e+01 0.165003 0.379934 59 0.138745e+01 0.142216 0.327465 60 0.137993e+01 0.139856 0.322030 61 0.135764e+01 0.132785 0.305748 62 0.133876e+01 0.126703 0.291744 63 0.132134e+01 0.121014 0.278644 64 0.130914e+01 0.116986 0.269370 65 0.128507e+01 0.108928 0.250816 66 0.127629e+01 0.105948 0.243954 67 0.126147e+01 0.100875 0.232274 68 0.125746e+01 0.099494 0.229094 69 0.123764e+01 0.092593 0.213204 70 0.122968e+01 0.089793 0.206755 71 0.122063e+01 0.086583 0.199366 72 0.120897e+01 0.082414 0.189766 73 0.120533e+01 0.081104 0.186749 74 0.120348e+01 0.080440 0.185220 75 0.117198e+01 0.068918 0.158691 76 0.116273e+01 0.065480 0.150773 77 0.114393e+01 0.058399 0.134468 78 0.113588e+01 0.055331 0.127404 79 0.110945e+01 0.045106 0.103861 80 0.110615e+01 0.043814 0.100886 81 0.110108e+01 0.041821 0.096295 82 0.109370e+01 0.038898 0.089566 83 0.109342e+01 0.038788 0.089314 84 0.109007e+01 0.037453 0.086239 85 0.108645e+01 0.036010 0.082916 86 0.108307e+01 0.034658 0.079803 87 0.108248e+01 0.034420 0.079255 88 0.108038e+01 0.033575 0.077308 89 0.107822e+01 0.032708 0.075312 90 0.107793e+01 0.032591 0.075045 91 0.107380e+01 0.030923 0.071203 92 0.107079e+01 0.029705 0.068399 93 0.105770e+01 0.024363 0.056098 0.100000e+01 0.000000 0.000000 0.218756e+10 9.339959 21.506051 0.157888e+09 8.198348 18.877394 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2450 1.6785 1.8777 2.5304 -556.3827 -541.7829 -488.5098 2.6252 -1.7124 -1.1981 -27.4909 -12.8911 40.3820 2.6252 -1.7124 -1.1981 33.7616 42.9804 6.5813 -14.5719 -6.0817 4.0774 7.1933 3.2410 -7.7111 3.6132 -27459.2651 -25717.0922 -4560.1020 138.0238 -30.5043 -42.6196 13.4466 -12.3282 -58.4598 -8772.8687 -5172.6364 -4924.2225 -17.5219 -115.9281 -1.0799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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