Gaussian 16 GINC-IRENE4134 PENASFRA bicyclo_biphenylene AS64L-G16RevC.02 20-Apr-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 289.05309999999986 0 1 AuxInfo=1/0/N:21,25,45,48,14,7,33,36,42,39,12,5,16,9,31,29,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(7,8,9,10)(15,16)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s19;s31;s31;s33;s33;s29;s36;s36;s29;s39;s39;s31;s42;s42;s33s36;s45;s45;s39s42;s48;s48;/rC:2.2854,2.6072,-.2475;2.2534,2.6792,-1.5925;1.2971,3.8833,-1.5044;1.3552,3.8317,-.1579;.5915,4.7565,-2.2071;.7389,4.6664,.6687;-.1426,5.681,-1.4023;.5727,4.7671,-3.2768;-.0687,5.6373,.003;-.7571,6.4186,-1.8752;-.6247,6.3452,.5816;2.9073,1.8764,-2.4173;2.8558,1.9651,-3.4821;3.6889,.8821,-1.7517;4.2624,.188,-2.3309;3.7135,.8011,-.3467;2.9521,1.7056,.4528;4.3083,.0489,.1292;2.8918,1.6291,2.0941;.8812,4.6098,2.1329;.7447,5.9692,2.6813;-.2205,6.3601,2.4331;.8539,5.9381,3.7449;1.5023,6.5991,2.2626;-.155,3.7412,2.7113;-.0355,3.7095,3.7751;-1.124,4.1293,2.472;-.0578,2.7532,2.3109;3.8952,2.3824,3.0944;4.4408,3.1525,2.5909;1.8679,.6887,2.89;1.0816,.3438,2.2528;2.7709,-.4501,3.3927;2.1875,-1.1554,3.9453;3.2254,-.9403,2.5563;4.7976,1.2421,3.6004;5.3018,.792,2.7727;5.521,1.6321,4.2881;3.1513,3.0259,4.282;3.8696,3.4448,4.9547;2.5055,3.7996,3.9186;1.2228,1.4104,4.0843;.6107,.7138,4.6184;.6196,2.2188,3.7268;3.8949,.1618,4.3294;4.5253,-.6339,4.6701;3.4163,.6315,5.1615;2.3032,1.974,5.0285;2.9322,1.1795,5.3742;1.8248,2.4398,5.8667; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=bicyclo_biphenylene.log nprocshared=128 mem=30GB chk=bicyclo_biphenylene.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 bicyclo_biphenylene Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 39 42 42 42 45 45 47 48 48 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 39 32 33 42 34 35 45 37 38 45 40 41 48 43 44 48 46 47 49 49 50 1.3473 1.5403 1.3221 1.5402 1.3237 1.3487 1.3244 1.3266 1.4287 1.07 1.4276 1.4721 1.408 1.0701 1.0701 1.0698 1.4292 1.0705 1.4076 1.4273 1.0705 1.6442 1.6046 1.602 1.4722 1.4706 1.0705 1.0696 1.0705 1.071 1.071 1.0705 1.0697 1.5397 1.542 1.0693 1.5379 1.5373 1.0692 1.0708 1.5859 1.0687 1.0716 1.5853 1.0696 1.0713 1.5437 1.0701 1.07 1.5416 1.0708 1.0687 0.7614 1.0707 1.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 29 29 29 40 40 41 31 31 31 43 43 44 33 33 33 36 36 46 45 39 39 39 42 42 49 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 48 48 48 48 48 48 49 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 39 36 39 39 32 33 42 33 42 42 34 35 45 35 45 45 37 38 45 38 45 45 40 41 48 41 48 48 43 44 48 44 48 48 36 46 47 46 47 47 49 42 49 50 49 50 50 48 90.0719 125.2569 144.6706 89.967 125.3008 144.7321 90.0239 144.6769 125.2992 89.9065 144.7806 125.3119 113.6745 123.1142 123.2112 113.5856 123.4149 122.9969 121.0076 119.4825 119.5098 121.0815 119.4528 119.4654 123.1039 113.6994 123.1966 119.4797 120.9578 119.5624 120.888 119.594 119.5176 113.8588 122.8214 123.3166 125.2757 123.1426 111.4404 109.0284 110.2296 109.4866 109.5381 109.5209 109.3928 109.4567 109.4244 109.4944 109.2412 109.6106 109.5174 109.4811 109.5178 109.4591 111.3155 102.9288 111.9817 112.8886 107.9455 109.7958 111.3013 102.8145 112.2449 112.8146 107.8099 109.8847 109.6971 109.4455 108.8772 109.4694 109.6315 109.7058 109.5057 109.699 108.7893 109.3785 109.7411 109.7132 108.8951 109.3295 110.6774 109.5892 109.3725 108.9628 108.7906 109.3717 110.6901 109.6375 109.4589 108.8788 113.2593 108.567 108.1848 108.512 108.2682 110.0314 144.9299 109.7516 109.8181 109.1014 109.772 108.971 109.4074 144.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 39 39 39 19 19 19 30 30 30 36 36 36 19 19 19 32 32 32 42 42 42 19 19 19 32 32 32 33 33 33 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 38 29 29 29 40 40 40 41 41 41 31 31 31 43 43 43 44 44 44 33 36 46 45 39 42 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 47 48 48 48 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 47 47 47 49 49 49 49 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 39 30 36 39 32 33 42 32 33 42 22 23 24 22 23 24 26 27 28 26 27 28 37 38 45 37 38 45 37 38 45 40 41 48 40 41 48 40 41 48 34 35 45 34 35 45 34 35 45 43 44 48 43 44 48 43 44 48 36 46 47 36 46 47 36 46 47 33 46 47 33 46 47 33 46 47 42 49 50 42 49 50 42 49 50 39 49 50 39 49 50 39 49 50 49 49 49 48 47 47 47 -1.2403 178.6828 178.543 -1.5339 1.4164 -178.1756 -178.2776 2.1305 2.3709 -176.9959 -178.0039 2.6293 1.4165 -178.457 -178.4748 1.6517 179.9435 -0.1216 -0.1897 179.7452 -1.2389 178.4727 178.6715 -1.6169 179.6098 -0.3131 -0.2352 179.8419 -178.1447 2.43 2.3553 -177.07 1.0142 -179.0684 -179.063 0.8545 -1.4531 178.7276 177.9749 -1.8444 149.031 -90.7598 -30.341 89.8682 -0.1635 179.6558 179.9191 -0.2616 -179.4998 0.6126 0.435 -179.4526 0.3517 -179.8667 -179.5358 0.2458 -1.7592 177.6041 178.4591 -2.1776 -91.0382 93.6568 89.6548 -85.6502 15.7548 -105.4389 136.6967 -168.4678 70.3386 -47.5258 -15.5488 105.4822 -136.4902 168.568 -70.4009 47.6267 60.3512 -179.5951 -59.5844 -60.3148 59.7389 179.7496 179.8663 -60.1775 59.9217 -60.2009 59.7553 179.8544 59.9363 179.9838 -59.9991 -60.1795 59.868 179.8851 179.3291 -60.6235 59.3936 175.5403 -64.7502 55.2805 -61.5867 58.1227 178.1534 61.8543 -178.4362 -58.4055 -179.7784 -59.6578 60.2518 -59.7879 60.3327 -179.7577 60.5439 -179.3355 -59.4259 -175.6826 64.5869 -55.3747 61.386 -58.3446 -178.3062 -61.9319 178.3376 58.376 -58.9538 -179.5472 61.0678 -178.9642 60.4424 -58.9426 60.7943 -59.7991 -179.1841 58.7699 179.3945 -61.2041 -61.0194 59.6052 179.0067 178.7781 -60.5973 58.8042 -62.5834 58.1772 178.0835 177.4423 -61.7971 58.1092 57.6666 178.4272 -61.6665 62.5641 -58.2243 -178.0228 -177.5277 61.6839 -58.1147 -57.6923 -178.4807 61.7208 -61.1436 61.9596 -179.6005 -0.6386 -59.9955 60.7528 -179.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 27 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00274 0.00485 0.00577 0.00628 0.00780 0.00812 0.00912 0.01146 0.01210 0.01366 0.01385 0.01646 0.01687 0.01811 0.01830 0.01872 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0.00035 0.00054 -0.00013 0.00006 -0.00005 -0.00003 -0.00011 -0.00009 0.00011 0.00008 -0.00009 -0.00011 -0.00007 -0.00017 0.00013 0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00007 0.00005 0.00006 0.00004 0.00003 0.00001 0.00002 -0.00000 -0.00006 -0.00007 -0.00004 -0.00005 0.00006 0.00001 0.00008 0.00003 0.00003 0.00002 0.00009 0.00007 0.00006 0.00013 0.00002 0.00004 0.00001 -0.00002 -0.00000 -0.00004 0.00011 0.00013 0.00009 0.00017 0.00019 0.00015 0.00011 0.00008 0.00010 0.00007 0.00004 0.00005 -0.00009 -0.00006 -0.00009 -0.00010 -0.00007 -0.00010 -0.00009 -0.00007 -0.00009 -0.00015 -0.00017 -0.00013 -0.00009 -0.00011 -0.00008 -0.00008 -0.00010 -0.00007 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00008 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00006 -0.00003 -0.00004 -0.00006 0.00011 0.00012 0.00012 0.00011 0.00011 0.00011 0.00008 0.00009 0.00009 0.00004 0.00002 0.00002 0.00007 0.00005 0.00005 0.00008 0.00006 0.00006 0.00005 0.00005 0.00007 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00021 0.00020 0.00020 -0.00034 0.00019 0.00019 0.00018 2.67859 2.84731 2.60296 2.84789 2.57673 2.66939 2.58356 2.61187 2.66762 2.04597 2.69180 2.64082 2.61543 2.04992 2.04558 2.04796 2.68180 2.04948 2.60762 2.70581 2.05172 2.94932 2.96636 2.97000 2.73929 2.75178 2.08232 2.06276 2.06210 2.06112 2.07931 2.06154 2.06788 2.95170 2.91277 2.07104 2.94458 2.91761 2.07331 2.07247 2.91168 2.07448 2.07164 2.90272 2.07404 2.06660 2.91059 2.07309 2.07554 2.89933 2.06933 2.06176 3.66830 2.06287 2.06990 1.56880 2.15807 2.55538 1.56828 2.13637 2.57817 1.57181 2.55883 2.15219 1.57173 2.57199 2.13885 2.00177 2.16114 2.12028 1.99158 2.13919 2.15200 2.13925 2.07979 2.06374 2.13790 2.08514 2.05989 2.15446 2.01662 2.11211 2.07823 2.12325 2.08157 2.15326 2.06390 2.06561 1.97520 2.19238 2.10347 2.12902 2.17147 1.95037 2.05384 1.99470 1.97569 1.97522 1.89477 1.92457 1.88770 1.89853 1.88045 1.91076 1.95079 1.93778 1.89229 1.88379 1.88661 1.97824 1.74052 2.00011 1.87228 1.88876 1.97857 1.97631 1.83393 1.90650 1.86972 1.88297 1.99656 1.91067 1.87597 2.01820 1.85191 1.91221 1.88725 1.89651 1.90052 1.99209 1.85204 1.90638 1.91109 1.91402 1.86970 2.02841 1.84288 1.90378 1.89582 1.91737 1.88459 2.00049 1.84908 1.90321 1.90298 1.99148 1.89617 1.92221 1.90021 1.90522 1.84251 2.14641 1.99629 1.92199 1.89871 1.90175 1.89986 1.83851 2.11566 0.04895 -3.11414 -3.05740 0.06270 -0.05222 3.04545 3.03631 -0.14920 -0.09357 2.88095 3.11177 -0.19690 -0.05221 3.05645 3.12336 -0.05117 -3.13264 0.00664 -0.03130 3.10798 0.04911 -3.06438 -3.07079 0.09890 -3.12517 0.01960 -0.02299 3.12178 3.08954 -0.08199 -0.10417 3.00749 -0.03550 3.13754 3.10299 -0.00715 0.04620 -3.11981 -3.06521 0.05197 3.04610 -0.85571 -0.12818 2.25319 0.02356 -3.09395 3.13399 0.01647 3.12479 -0.03421 -0.01906 3.10513 -0.00298 -3.11326 3.12118 0.01089 0.06497 -2.91904 -3.10796 0.19122 -0.59715 2.83743 2.36603 -0.48258 0.37535 -1.60925 2.55517 -3.02566 1.27293 -0.84584 -0.33276 1.70206 -2.43153 3.07574 -1.17263 0.97696 1.20987 -2.97742 -0.92109 -1.17939 0.91650 2.97284 3.06354 -1.12272 0.98540 -0.80410 1.29281 -2.88225 1.06286 3.07285 -1.06919 -1.00213 1.00786 -3.13417 -3.08613 -1.07614 1.06501 2.85032 -1.44099 0.68161 -1.20667 0.78521 2.90781 0.86787 2.85975 -1.30083 2.99253 -1.28652 0.82302 -1.18406 0.82007 2.92961 0.90185 2.90598 -1.26766 -3.13387 1.14037 -0.98412 0.99420 -1.01475 -3.13925 -1.08427 -3.09321 1.06548 -0.70553 -2.82897 1.44405 -2.87424 1.28551 -0.72465 1.39791 -0.72553 -2.73569 0.85279 2.97401 -1.30597 -1.27383 0.84739 2.85059 2.98817 -1.17380 0.82940 -0.65916 1.48920 -2.78730 -2.83312 -0.68476 1.32193 1.44954 -2.68529 -0.67860 0.82722 -1.33202 2.95474 2.98456 0.82531 -1.17112 -1.28721 2.83673 0.84031 -0.87993 1.31929 -2.92375 -0.39934 -0.87890 1.32384 -2.92339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001120 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.634200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 39 42 42 42 45 45 47 48 48 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 39 32 33 42 34 35 45 37 38 45 40 41 48 43 44 48 46 47 49 49 50 1.4175 1.5067 1.3774 1.507 1.3635 1.4126 1.3672 1.3821 1.4116 1.0827 1.4244 1.3975 1.384 1.0848 1.0825 1.0837 1.4192 1.0845 1.3799 1.4319 1.0857 1.5607 1.5697 1.5717 1.4496 1.4561 1.1019 1.0916 1.0912 1.0907 1.1003 1.0909 1.0943 1.562 1.5414 1.0959 1.5582 1.5439 1.0971 1.0967 1.5408 1.0978 1.0963 1.5361 1.0975 1.0936 1.5402 1.097 1.0983 1.5343 1.095 1.091 1.9414 1.0916 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 29 29 29 40 40 41 31 31 31 43 43 44 33 33 33 36 36 46 45 39 39 39 42 42 49 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 48 48 48 48 48 48 49 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 39 36 39 39 32 33 42 33 42 42 34 35 45 35 45 45 37 38 45 38 45 45 40 41 48 41 48 48 43 44 48 44 48 48 36 46 47 46 47 47 49 42 49 50 49 50 50 48 89.8853 123.6477 146.4128 89.8554 122.4055 147.7176 90.0589 146.6084 123.3118 90.0538 147.3647 122.5468 114.6929 123.8228 121.4841 114.1098 122.5653 123.3009 122.569 119.164 118.2434 122.4932 119.469 118.0236 123.4416 115.5434 121.0148 119.0736 121.6534 119.2656 123.3723 118.2534 118.3509 113.1716 125.616 120.5176 121.9845 124.4162 111.7469 117.6746 114.2876 113.2031 113.1712 108.5639 110.2686 108.1553 108.7777 107.7431 109.4786 111.7748 111.025 108.4204 107.9334 108.0937 113.3435 99.7276 114.5952 107.2719 108.218 113.3662 113.2346 105.0771 109.2341 107.1253 107.8858 114.3959 109.4729 107.484 115.6348 106.1062 109.5625 108.1322 108.6605 108.8919 114.1408 106.1131 109.2266 109.4976 109.6659 107.1252 116.2193 105.5906 109.0788 108.6215 109.8572 107.9777 114.6213 105.9437 109.0462 109.0322 114.1036 108.6426 110.1336 108.873 109.1626 105.5675 122.9759 114.3785 110.1213 108.7881 108.9637 108.8534 105.3391 121.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 39 39 39 19 19 19 30 30 30 36 36 36 19 19 19 32 32 32 42 42 42 19 19 19 32 32 32 33 33 33 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 38 29 29 29 40 40 40 41 41 41 31 31 31 43 43 43 44 44 44 33 36 46 45 39 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 47 48 48 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 47 47 47 49 49 49 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 39 30 36 39 32 33 42 32 33 42 22 23 24 22 23 24 26 27 28 26 27 28 37 38 45 37 38 45 37 38 45 40 41 48 40 41 48 40 41 48 34 35 45 34 35 45 34 35 45 43 44 48 43 44 48 43 44 48 36 46 47 36 46 47 36 46 47 33 46 47 33 46 47 33 46 47 42 49 50 42 49 50 42 49 50 39 49 50 39 49 50 39 49 50 49 49 49 48 47 47 2.8024 -178.4441 -175.166 3.5875 -2.99 174.5163 173.9521 -8.5416 -5.3613 165.0651 178.3128 -11.2608 -2.9894 175.1045 178.9812 -2.9249 -179.4815 0.3865 -1.8157 178.0523 2.8121 -175.5928 -175.9327 5.6624 -179.0375 1.141 -1.3186 178.8599 176.9979 -4.7284 -5.9607 172.3129 -2.0312 179.7692 177.7948 -0.4047 2.6409 -178.7566 -175.6183 2.9841 174.5332 -49.0191 -7.3521 129.0956 1.3511 -177.2705 179.5664 0.9448 179.0333 -1.9633 -1.0952 177.9081 -0.1722 -178.3771 178.8292 0.6244 3.7258 -167.2446 -178.071 10.9586 -34.2179 162.572 135.5588 -27.6513 21.504 -92.2041 146.3957 -173.3619 72.93 -48.4702 -19.0667 97.5187 -139.3168 176.2281 -67.1866 55.978 69.3142 -170.6013 -52.7799 -67.5835 52.5009 170.3223 175.5218 -64.3319 56.4537 -46.0756 74.0707 -165.1437 60.9026 176.0649 -61.2546 -57.4119 57.7504 -179.5691 -176.8168 -61.6546 61.026 163.3198 -82.5528 39.0612 -69.1316 44.9958 166.6098 49.7301 163.8575 -74.5285 171.4626 -73.7103 47.1576 -67.8388 46.9882 167.8562 51.6741 166.5012 -72.6309 -179.5565 65.341 -56.3833 56.9643 -58.1382 -179.8625 -62.1211 -177.2236 61.052 -40.4213 -162.0848 82.7422 -164.6798 73.6567 -41.5162 80.0959 -41.5676 -156.7405 48.855 170.3914 -74.8338 -72.9912 48.5451 163.3199 171.2047 -67.2589 47.5159 -37.7696 85.3233 -159.7018 -162.3295 -39.2367 75.7382 83.0482 -153.8589 -38.884 47.3935 -76.3224 169.29 171.0012 47.2852 -67.1023 -73.7534 162.5306 48.1431 -50.4282 75.5786 -167.53 -22.8608 -50.3681 75.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.05309999999986 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0.00678 1.13277 0.85325 0.05091 0.20744 0.20732 0.65768 0.13340 0.41719 0.41580 0.38406 0.04130 0.07647 0.05276 0.46755 0.13534 0.21867 0.28191 0.03244 0.01806 0.03473 0.01690 0.01448 1.09531 0.89599 0.30124 0.24033 0.25371 0.83707 0.66820 0.56630 0.58646 0.70373 0.54253 0.32878 0.36021 -0.44651 -0.08312 -0.12604 -0.05943 0.01076 0.00474 0.00695 0.00507 0.00755 1.10435 0.88489 0.22161 0.19936 0.21636 0.73714 0.52525 0.48450 0.51363 0.49417 0.33764 0.21222 0.32347 0.10203 -0.01671 -0.03441 -0.00995 0.01736 0.00420 0.01259 0.01020 0.02173 0.27178 0.47942 0.06214 -0.00179 0.01086 0.00500 0.00498 0.27316 0.48042 0.04651 0.01801 0.00511 0.00376 0.01264 0.27307 0.47900 0.04806 0.00821 0.00916 0.00787 0.00465 1.10437 0.88484 0.20662 0.20446 0.22500 0.73814 0.49859 0.49363 0.52629 0.50633 0.30048 0.23633 0.35385 0.01586 0.00341 -0.03843 0.06120 0.01503 0.00898 0.00731 0.01929 0.01550 0.27394 0.47786 0.06148 -0.01730 0.00460 0.00400 0.01334 0.27161 0.47687 0.05216 -0.02785 0.01069 0.00365 0.00620 0.27378 0.47000 0.09867 0.03291 0.00557 0.01113 0.00571 1.10431 0.88491 0.20186 0.22483 0.21037 0.72235 0.49707 0.52614 0.50494 0.49153 0.28459 0.35269 0.29851 -0.74805 -0.13340 -0.05263 -0.05947 0.01159 0.01006 0.01361 0.01152 0.00904 0.27408 0.46320 0.04507 -0.13402 0.00475 0.01155 0.00687 1.10431 0.88489 0.19693 0.22620 0.21380 0.71987 0.48787 0.53093 0.51180 0.51173 0.26361 0.34708 0.32377 -0.52433 -0.11467 0.03892 -0.01453 0.00994 0.01123 0.01226 0.01155 0.01068 0.27471 0.47476 0.05963 -0.05499 0.00599 0.00980 0.00665 1.10440 0.88490 0.20276 0.21067 0.21666 0.73501 0.49908 0.50390 0.51220 0.49214 0.21666 0.31114 0.35778 0.21846 -0.00638 0.01906 0.03277 0.00897 0.00883 0.01552 0.01261 0.01258 0.27304 0.48224 0.05046 -0.01647 0.00432 0.00872 0.00843 0.27450 0.47864 0.06436 -0.00672 0.00522 0.00563 0.01059 1.10440 0.88489 0.20337 0.21135 0.21577 0.73489 0.49354 0.50829 0.51267 0.50106 0.27346 0.28469 0.34014 0.33400 0.09528 -0.00781 0.02354 0.01430 0.00942 0.00900 0.01140 0.01499 0.27339 0.47783 0.04055 -0.04007 0.00518 0.00446 0.01180 0.27305 0.48042 0.04293 -0.01655 0.00700 0.00857 0.00602 1.10436 0.88492 0.21669 0.20955 0.20709 0.73457 0.51410 0.50428 0.50341 0.46825 0.33181 0.27909 0.24590 0.20965 0.04125 0.05552 0.01363 0.01224 0.01132 0.01471 0.00555 0.01497 0.27364 0.48522 0.05456 -0.03125 0.00799 0.00703 0.00648 0.27605 0.47494 0.10649 0.06003 0.01040 0.00707 0.00480 1.10437 0.88494 0.21237 0.21264 0.20767 0.73422 0.50609 0.50861 0.50297 0.48029 0.30605 0.30232 0.26405 0.34785 -0.00749 0.02048 0.06422 0.01048 0.01014 0.01828 0.01417 0.00666 0.27380 0.48265 0.05037 -0.02607 0.00461 0.00975 0.00711 0.27390 0.48701 0.04959 -0.01161 0.01138 0.00495 0.00493 1.10433 0.88493 0.21326 0.20678 0.21668 0.73299 0.50637 0.50652 0.51317 0.46356 0.34035 0.21985 0.31665 0.00884 0.04616 -0.04521 -0.04426 0.01743 0.00355 0.01048 0.01356 0.01267 0.27367 0.48363 0.04219 -0.03178 0.01150 0.00532 0.00499 0.27621 0.48112 0.07176 0.00515 0.00497 0.00470 0.01273 1.10433 0.88495 0.21742 0.20801 0.21122 0.73189 0.51277 0.50811 0.50415 0.47688 0.33993 0.22566 0.31875 0.02871 0.01596 -0.02723 -0.02815 0.00620 0.01580 0.01352 0.01133 0.01121 0.27637 0.48237 0.07058 0.01610 0.01061 0.00540 0.00629 0.27412 0.48485 0.04659 -0.03532 0.00796 0.00509 0.00862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H C H C H H C H H C H H C H H C H H C H H 0.085499 0.210355 0.244108 -0.177570 -0.353852 -0.195803 -0.460665 0.202035 -0.214769 0.235201 0.192414 -0.231710 0.229067 -0.247883 0.233845 -0.218966 0.201379 0.221383 -0.850438 0.300188 -0.361656 0.167622 0.160387 0.169993 -0.387090 0.182087 0.206658 0.102234 0.633641 0.328487 0.236163 0.223441 -0.569706 0.189255 0.167777 -0.772632 0.226869 0.198560 -0.582853 0.196321 0.060231 -0.711377 0.197777 0.179845 -0.248646 0.210487 0.143367 -0.291428 0.132293 0.208074 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 81 82 83 84 85 86 87 88 89 90 O O O O O V V V V V -0.350950 -0.342737 -0.324720 -0.290452 -0.269077 0.002427 0.014383 0.036961 0.043944 0.044532 1.339061 1.310625 1.307246 1.382364 1.356912 1.183542 1.217496 0.143107 0.134399 0.113581 9.292188628804D+02 -0.8952 1.1224 0.7957 1.6415 -149.0232 -128.3920 -135.1932 -6.5992 -3.3880 5.7784 -11.4871 9.1441 2.3429 -6.5992 -3.3880 5.7784 -901.8329 -1029.0043 -633.5811 -313.3114 -420.7724 -204.4388 -282.5777 -349.2940 -177.4883 -11.1921 -5203.0569 -9337.5742 -6568.5009 -1748.7930 -1503.9176 -1710.6038 -847.4053 -1617.0085 -1017.1323 -2748.1135 -1937.2146 -2625.4477 -327.4449 -568.1742 -530.5417 0 -933.4849566 9.992E-9 6.756E-6 -8.5403495,6.7984374,1.7419121,-4.9063578,-2.5188789,4.2960942 C01 [X(C22H26B1N1)] -0.3522129 0.4416025 0.3130363 0.000002395 0.000004405 -0.000015152 0.000010384 -0.000002188 0.000015473 0.000003258 -0.000006762 0.000003087 0.000017157 0.000002353 -0.000021049 -0.000002211 0.000011627 0.000001536 -0.000026726 -0.000002106 0.000012838 0.000001412 -0.000009813 -0.000009542 -0.000001389 0.000000891 -0.000002016 0.000000749 -0.000002294 0.000011349 -0.000000106 -0.000001529 -0.000003070 -0.000001125 -0.000000743 -0.000005965 -0.000005701 -0.000007703 -0.000000064 0.000002415 -0.000001445 0.000000449 -0.000001657 -0.000001999 -0.000001374 0.000001774 -0.000001667 0.000001930 -0.000000109 0.000001713 -0.000002549 -0.000005767 -0.000005030 0.000011935 -0.000000175 -0.000001965 0.000002019 0.000011998 -0.000012575 0.000001734 0.000023706 0.000017543 -0.000019414 -0.000012671 0.000003626 0.000002080 0.000002022 -0.000000466 -0.000003318 0.000003039 -0.000001608 -0.000001937 -0.000000668 0.000001221 -0.000001638 -0.000020148 -0.000020165 0.000008052 -0.000000389 0.000000416 -0.000003437 0.000004733 0.000003184 -0.000000649 0.000000087 0.000002344 0.000002564 -0.000007946 0.000008981 -0.000005730 -0.000002772 -0.000002215 0.000001853 0.000000808 0.000001261 -0.000000342 -0.000002169 0.000001038 0.000001111 -0.000000879 0.000000817 -0.000001632 0.000000694 0.000000903 0.000004600 0.000003029 0.000001428 0.000001236 0.000003572 -0.000002046 -0.000001884 -0.000000567 -0.000001810 0.000002069 -0.000000137 0.000001519 0.000001444 -0.000002748 0.000003249 0.000002621 0.000000543 0.000002406 0.000000963 0.000005105 0.000001128 0.000000320 -0.000006776 0.000000815 -0.000001332 0.000001612 0.000000472 0.000002764 0.000002170 0.000002020 0.000002025 -0.000010540 0.000005733 -0.000002164 0.000002517 0.000001352 0.000001873 -0.000005379 0.000002018 0.000012841 0.000003691 0.000000549 -0.000007005 0.000012057 0.000000276 -0.000002096 -0.000002170 0.000000842 0.000002587 289.05309999999986 AuxInfo=1/0/N:21,25,45,48,14,7,33,36,42,39,12,5,16,9,31,29,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(7,8,9,10)(15,16)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s19;s31;s31;s33;s33;s29;s36;s36;s29;s39;s39;s31;s42;s42;s33s36;s45;s45;s39s42;s48;s48;/rC:1.8767,2.4914,-.0508;2.0086,2.5192,-1.4618;1.6862,3.9913,-1.4591;1.4837,3.9459,-.0619;1.5738,5.1366,-2.1973;1.0422,5.0379,.6613;1.2074,6.2816,-1.4573;1.7444,5.1844,-3.2654;.9405,6.2375,-.1;1.1012,7.2312,-1.9708;.6222,7.151,.3857;2.3469,1.4145,-2.186;2.4603,1.4186,-3.2638;2.5509,.2285,-1.4338;2.8068,-.6881,-1.954;2.4518,.2179,-.0575;2.1438,1.3808,.719;2.645,-.7143,.4645;2.3357,1.3733,2.2678;.6922,4.9541,2.0117;.359,6.1864,2.6985;-.592,6.628,2.3598;.2756,5.9773,3.7666;1.1548,6.9209,2.5646;-.212,3.8578,2.3291;-.3694,3.8168,3.4076;-1.1898,3.9803,1.8395;.207,2.9011,2.0142;3.0067,2.5713,3.0284;2.9762,3.5115,2.4692;2.2501,.0873,3.1673;1.7265,-.7449,2.6831;3.728,-.3601,3.3765;3.7645,-1.1653,4.1208;4.0754,-.8008,2.4342;4.4903,2.0828,3.0336;4.829,1.9772,1.9948;5.1189,2.8617,3.4809;2.4437,2.8314,4.4395;3.1411,3.4629,5.0048;1.5366,3.4302,4.319;1.4962,.4276,4.471;1.4375,-.4617,5.1105;.46,.6789,4.2076;4.7122,.7562,3.7754;5.7326,.4087,3.5822;4.6623,.9344,4.8506;2.1022,1.5843,5.2764;2.9924,1.2261,5.7969;1.4002,1.8713,6.0667; Gaussian 16 GINC-IRENE4134 PENASFRA bicyclo_biphenylene AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.05309999999986 AuxInfo=1/0/N:21,25,45,48,14,7,33,36,42,39,12,5,16,9,31,29,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(7,8,9,10)(15,16)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s19;s31;s31;s33;s33;s29;s36;s36;s29;s39;s39;s31;s42;s42;s33s36;s45;s45;s39s42;s48;s48;/rC:1.8767,2.4914,-.0508;2.0086,2.5192,-1.4618;1.6862,3.9913,-1.4591;1.4837,3.9459,-.0619;1.5738,5.1366,-2.1973;1.0422,5.0379,.6613;1.2074,6.2816,-1.4573;1.7444,5.1844,-3.2654;.9405,6.2375,-.1;1.1012,7.2312,-1.9708;.6222,7.151,.3857;2.3469,1.4145,-2.186;2.4603,1.4186,-3.2638;2.5509,.2285,-1.4338;2.8068,-.6881,-1.954;2.4518,.2179,-.0575;2.1438,1.3808,.719;2.645,-.7143,.4645;2.3357,1.3733,2.2678;.6922,4.9541,2.0117;.359,6.1864,2.6985;-.592,6.628,2.3598;.2756,5.9773,3.7666;1.1548,6.9209,2.5646;-.212,3.8578,2.3291;-.3694,3.8168,3.4076;-1.1898,3.9803,1.8395;.207,2.9011,2.0142;3.0067,2.5713,3.0284;2.9762,3.5115,2.4692;2.2501,.0873,3.1673;1.7265,-.7449,2.6831;3.728,-.3601,3.3765;3.7645,-1.1653,4.1208;4.0754,-.8008,2.4342;4.4903,2.0828,3.0336;4.829,1.9772,1.9948;5.1189,2.8617,3.4809;2.4437,2.8314,4.4395;3.1411,3.4629,5.0048;1.5366,3.4302,4.319;1.4962,.4276,4.471;1.4375,-.4617,5.1105;.46,.6789,4.2076;4.7123,.7562,3.7754;5.7326,.4087,3.5822;4.6623,.9344,4.8506;2.1022,1.5843,5.2764;2.9924,1.2261,5.7969;1.4002,1.8713,6.0667; bicyclo_biphenylene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 39 42 42 42 45 45 47 48 48 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 39 32 33 42 34 35 45 37 38 45 40 41 48 43 44 48 46 47 49 49 50 1.4175 1.5067 1.3774 1.507 1.3635 1.4126 1.3672 1.3821 1.4116 1.0827 1.4244 1.3975 1.384 1.0848 1.0825 1.0837 1.4192 1.0845 1.3799 1.4319 1.0857 1.5607 1.5697 1.5717 1.4496 1.4561 1.1019 1.0916 1.0912 1.0907 1.1003 1.0909 1.0943 1.562 1.5414 1.0959 1.5582 1.5439 1.0971 1.0967 1.5408 1.0978 1.0963 1.5361 1.0975 1.0936 1.5402 1.097 1.0983 1.5343 1.095 1.091 1.9414 1.0916 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 29 29 29 40 40 41 31 31 31 43 43 44 33 33 33 36 36 46 45 39 39 39 42 42 49 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 48 48 48 48 48 48 49 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 39 36 39 39 32 33 42 33 42 42 34 35 45 35 45 45 37 38 45 38 45 45 40 41 48 41 48 48 43 44 48 44 48 48 36 46 47 46 47 47 49 42 49 50 49 50 50 48 89.8853 123.6477 146.4128 89.8554 122.4055 147.7176 90.0589 146.6084 123.3118 90.0538 147.3647 122.5468 114.6929 123.8228 121.4841 114.1098 122.5653 123.3009 122.569 119.164 118.2434 122.4932 119.469 118.0236 123.4416 115.5434 121.0148 119.0736 121.6534 119.2656 123.3723 118.2534 118.3509 113.1716 125.616 120.5176 121.9845 124.4162 111.7469 117.6746 114.2876 113.2031 113.1712 108.5639 110.2686 108.1553 108.7777 107.7431 109.4786 111.7748 111.025 108.4204 107.9334 108.0937 113.3435 99.7276 114.5952 107.2719 108.218 113.3662 113.2346 105.0771 109.2341 107.1253 107.8858 114.3959 109.4729 107.484 115.6348 106.1062 109.5625 108.1322 108.6605 108.8919 114.1408 106.1131 109.2266 109.4976 109.6659 107.1252 116.2193 105.5906 109.0788 108.6215 109.8572 107.9777 114.6213 105.9437 109.0462 109.0322 114.1036 108.6426 110.1336 108.873 109.1626 105.5675 122.9759 114.3785 110.1213 108.7881 108.9637 108.8534 105.3391 121.2191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 39 39 39 19 19 19 30 30 30 36 36 36 19 19 19 32 32 32 42 42 42 19 19 19 32 32 32 33 33 33 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 38 29 29 29 40 40 40 41 41 41 31 31 31 43 43 43 44 44 44 33 36 46 45 39 42 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 47 48 48 48 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 47 47 47 49 49 49 49 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 39 30 36 39 32 33 42 32 33 42 22 23 24 22 23 24 26 27 28 26 27 28 37 38 45 37 38 45 37 38 45 40 41 48 40 41 48 40 41 48 34 35 45 34 35 45 34 35 45 43 44 48 43 44 48 43 44 48 36 46 47 36 46 47 36 46 47 33 46 47 33 46 47 33 46 47 42 49 50 42 49 50 42 49 50 39 49 50 39 49 50 39 49 50 49 49 49 48 47 47 47 2.8024 -178.4441 -175.166 3.5875 -2.99 174.5163 173.9521 -8.5416 -5.3613 165.0651 178.3128 -11.2608 -2.9894 175.1045 178.9812 -2.9249 -179.4815 0.3865 -1.8157 178.0523 2.8121 -175.5928 -175.9327 5.6624 -179.0375 1.141 -1.3186 178.8599 176.9979 -4.7284 -5.9607 172.3129 -2.0312 179.7692 177.7948 -0.4047 2.6409 -178.7566 -175.6183 2.9841 174.5332 -49.0191 -7.3521 129.0956 1.3511 -177.2705 179.5664 0.9448 179.0333 -1.9633 -1.0952 177.9081 -0.1722 -178.3771 178.8292 0.6244 3.7258 -167.2446 -178.071 10.9586 -34.2179 162.572 135.5588 -27.6513 21.504 -92.2041 146.3957 -173.3619 72.93 -48.4702 -19.0667 97.5187 -139.3168 176.2281 -67.1866 55.978 69.3142 -170.6013 -52.7799 -67.5835 52.5009 170.3223 175.5218 -64.3319 56.4537 -46.0756 74.0707 -165.1437 60.9026 176.0649 -61.2546 -57.4119 57.7504 -179.5691 -176.8168 -61.6546 61.026 163.3198 -82.5528 39.0612 -69.1316 44.9958 166.6098 49.7301 163.8575 -74.5285 171.4626 -73.7103 47.1576 -67.8388 46.9882 167.8562 51.6741 166.5012 -72.6309 -179.5565 65.341 -56.3833 56.9643 -58.1382 -179.8625 -62.1211 -177.2236 61.052 -40.4213 -162.0848 82.7422 -164.6798 73.6567 -41.5162 80.0959 -41.5676 -156.7405 48.855 170.3914 -74.8338 -72.9912 48.5451 163.3199 171.2047 -67.2589 47.5159 -37.7696 85.3233 -159.7018 -162.3295 -39.2367 75.7382 83.0482 -153.8589 -38.884 47.3935 -76.3224 169.29 171.0012 47.2852 -67.1023 -73.7534 162.5306 48.1431 -50.4282 75.5786 -167.53 -22.8608 -50.3681 75.8395 -167.5084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00192 0.00264 0.00358 0.00397 0.00439 0.00445 0.00579 0.00712 0.00821 0.00879 0.00924 0.01115 0.01267 0.01374 0.01441 0.01549 0.01576 0.01702 0.01882 0.01920 0.02181 0.02237 0.02340 0.02436 0.02487 0.02604 0.02718 0.02872 0.02921 0.03082 0.03178 0.03289 0.03502 0.03542 0.03667 0.03748 0.03777 0.03947 0.04074 0.04079 0.04368 0.04433 0.04658 0.05186 0.05256 0.05775 0.05825 0.06010 0.06217 0.06274 0.06294 0.06967 0.07136 0.07357 0.07520 0.07687 0.07790 0.07945 0.08642 0.08894 0.09110 0.09220 0.10541 0.10839 0.11730 0.11907 0.12209 0.12324 0.12702 0.12808 0.13306 0.13515 0.13897 0.14157 0.16135 0.16440 0.16891 0.17003 0.17157 0.17633 0.18045 0.18429 0.18843 0.19155 0.19280 0.19768 0.20891 0.21173 0.21462 0.22100 0.22347 0.23512 0.23910 0.24223 0.24390 0.24866 0.25624 0.26559 0.27012 0.27183 0.28420 0.28688 0.30860 0.31309 0.31373 0.31688 0.32261 0.32350 0.32492 0.32533 0.32691 0.32807 0.32950 0.33062 0.33158 0.33215 0.33354 0.33434 0.33535 0.33859 0.34142 0.34320 0.34509 0.35199 0.35392 0.36010 0.36050 0.36201 0.36252 0.36501 0.36798 0.37187 0.38093 0.38606 0.40400 0.43879 0.46500 0.46860 0.48292 0.50806 0.51621 0.52444 0.57700 Angle between quadratic step and forces= 66.91 degrees. 1 2 0.00033596 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 2.67862 2.84730 2.60294 2.84788 2.57672 2.66937 2.58357 2.61186 2.66762 2.04597 2.69179 2.64082 2.61544 2.04992 2.04559 2.04796 2.68181 2.04948 2.60761 2.70582 2.05171 2.94931 2.96638 2.97000 2.73928 2.75172 2.08232 2.06276 2.06210 2.06112 2.07932 2.06154 2.06789 2.95169 2.91277 2.07104 2.94457 2.91762 2.07330 2.07247 2.91168 2.07448 2.07164 2.90272 2.07404 2.06660 2.91058 2.07309 2.07555 2.89932 2.06932 2.06174 3.66872 2.06285 2.06989 1.56879 2.15806 2.55538 1.56827 2.13638 2.57816 1.57182 2.55880 2.15220 1.57173 2.57200 2.13885 2.00177 2.16111 2.12030 1.99159 2.13917 2.15201 2.13923 2.07980 2.06374 2.13791 2.08513 2.05990 2.15446 2.01661 2.11211 2.07823 2.12325 2.08158 2.15325 2.06391 2.06561 1.97522 2.19241 2.10343 2.12903 2.17147 1.95035 2.05381 1.99469 1.97577 1.97521 1.89480 1.92455 1.88767 1.89853 1.88047 1.91076 1.95084 1.93775 1.89229 1.88379 1.88659 1.97822 1.74058 2.00006 1.87225 1.88876 1.97861 1.97632 1.83394 1.90649 1.86969 1.88296 1.99659 1.91066 1.87595 2.01821 1.85190 1.91223 1.88726 1.89648 1.90052 1.99213 1.85202 1.90636 1.91109 1.91403 1.86969 2.02841 1.84290 1.90378 1.89580 1.91737 1.88457 2.00052 1.84907 1.90322 1.90297 1.99148 1.89617 1.92219 1.90019 1.90525 1.84250 2.14634 1.99628 1.92198 1.89871 1.90177 1.89985 1.83851 2.11567 0.04891 -3.11444 -3.05722 0.06261 -0.05218 3.04588 3.03604 -0.14908 -0.09357 2.88093 3.11215 -0.19654 -0.05217 3.05615 3.12381 -0.05105 -3.13254 0.00675 -0.03169 3.10760 0.04908 -3.06467 -3.07060 0.09883 -3.12479 0.01991 -0.02301 3.12169 3.08920 -0.08253 -0.10403 3.00743 -0.03545 3.13757 3.10311 -0.00706 0.04609 -3.11989 -3.06512 0.05208 3.04618 -0.85554 -0.12832 2.25314 0.02358 -3.09395 3.13402 0.01649 3.12472 -0.03427 -0.01912 3.10508 -0.00301 -3.11327 3.12116 0.01090 0.06503 -2.91897 -3.10793 0.19126 -0.59722 2.83742 2.36595 -0.48261 0.37532 -1.60926 2.55509 -3.02574 1.27287 -0.84597 -0.33278 1.70202 -2.43154 3.07576 -1.17263 0.97700 1.20976 -2.97755 -0.92118 -1.17956 0.91631 2.97269 3.06343 -1.12280 0.98530 -0.80417 1.29278 -2.88230 1.06295 3.07291 -1.06909 -1.00203 1.00793 -3.13407 -3.08604 -1.07608 1.06510 2.85047 -1.44082 0.68175 -1.20657 0.78532 2.90789 0.86795 2.85985 -1.30077 2.99259 -1.28649 0.82306 -1.18401 0.82010 2.92964 0.90188 2.90599 -1.26765 -3.13385 1.14042 -0.98407 0.99422 -1.01470 -3.13919 -1.08422 -3.09314 1.06556 -0.70549 -2.82891 1.44412 -2.87420 1.28555 -0.72459 1.39794 -0.72549 -2.73564 0.85268 2.97389 -1.30610 -1.27394 0.84727 2.85047 2.98809 -1.17389 0.82931 -0.65920 1.48917 -2.78732 -2.83318 -0.68481 1.32188 1.44946 -2.68535 -0.67865 0.82717 -1.33208 2.95467 2.98453 0.82528 -1.17116 -1.28724 2.83669 0.84026 -0.88014 1.31910 -2.92395 -0.39900 -0.87909 1.32365 -2.92357 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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2.08231 2.06276 2.06210 2.06112 2.07930 2.06153 2.06788 2.95171 2.91277 2.07104 2.94457 2.91762 2.07331 2.07247 2.91168 2.07448 2.07164 2.90272 2.07405 2.06659 2.91057 2.07309 2.07554 2.89932 2.06933 2.06176 3.66775 2.06286 2.06990 1.56880 2.15807 2.55539 1.56828 2.13638 2.57816 1.57181 2.55886 2.15217 1.57174 2.57194 2.13888 2.00177 2.16114 2.12027 1.99156 2.13922 2.15199 2.13925 2.07979 2.06373 2.13791 2.08516 2.05987 2.15446 2.01661 2.11211 2.07823 2.12325 2.08157 2.15326 2.06391 2.06560 1.97520 2.19239 2.10345 2.12895 2.17153 1.95039 2.05381 1.99471 1.97567 1.97521 1.89477 1.92456 1.88771 1.89853 1.88046 1.91075 1.95078 1.93775 1.89232 1.88381 1.88663 1.97822 1.74051 2.00012 1.87229 1.88879 1.97855 1.97632 1.83393 1.90648 1.86973 1.88298 1.99654 1.91067 1.87598 2.01817 1.85192 1.91222 1.88725 1.89651 1.90052 1.99210 1.85204 1.90635 1.91110 1.91403 1.86971 2.02836 1.84290 1.90378 1.89585 1.91737 1.88460 2.00049 1.84909 1.90320 1.90297 1.99148 1.89617 1.92220 1.90018 1.90528 1.84249 2.14640 1.99629 1.92194 1.89874 1.90177 1.89985 1.83853 2.11586 0.04889 -3.11406 -3.05753 0.06270 -0.05217 3.04526 3.03648 -0.14927 -0.09356 2.88083 3.11164 -0.19715 -0.05216 3.05661 3.12321 -0.05121 -3.13265 0.00662 -0.03107 3.10821 0.04906 -3.06428 -3.07092 0.09893 -3.12533 0.01947 -0.02302 3.12177 3.08982 -0.08173 -0.10417 3.00746 -0.03549 3.13755 3.10298 -0.00716 0.04618 -3.11986 -3.06520 0.05194 3.04611 -0.85574 -0.12820 2.25313 0.02357 -3.09391 3.13400 0.01651 3.12479 -0.03420 -0.01906 3.10513 -0.00297 -3.11328 3.12119 0.01089 0.06496 -2.91893 -3.10795 0.19134 -0.59703 2.83754 2.36602 -0.48260 0.37530 -1.60929 2.55516 -3.02569 1.27291 -0.84583 -0.33281 1.70204 -2.43158 3.07569 -1.17265 0.97692 1.20977 -2.97751 -0.92117 -1.17946 0.91644 2.97278 3.06330 -1.12294 0.98517 -0.80438 1.29256 -2.88252 1.06285 3.07285 -1.06917 -1.00211 1.00789 -3.13413 -3.08614 -1.07614 1.06502 2.85034 -1.44095 0.68167 -1.20663 0.78527 2.90788 0.86792 2.85982 -1.30076 2.99256 -1.28647 0.82306 -1.18402 0.82014 2.92967 0.90190 2.90606 -1.26760 -3.13387 1.14035 -0.98414 0.99419 -1.01477 -3.13926 -1.08428 -3.09325 1.06545 -0.70558 -2.82898 1.44407 -2.87427 1.28551 -0.72462 1.39786 -0.72555 -2.73568 0.85283 2.97402 -1.30597 -1.27379 0.84740 2.85059 2.98821 -1.17378 0.82942 -0.65927 1.48907 -2.78741 -2.83321 -0.68486 1.32184 1.44943 -2.68541 -0.67870 0.82733 -1.33187 2.95486 2.98465 0.82545 -1.17101 -1.28710 2.83688 0.84042 -0.88007 1.31917 -2.92388 -0.39916 -0.87898 1.32374 -2.92349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001618 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.876681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 31 31 31 33 33 33 36 36 36 39 39 39 42 42 42 45 45 47 48 48 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 31 21 25 22 23 24 26 27 28 30 36 39 32 33 42 34 35 45 37 38 45 40 41 48 43 44 48 46 47 49 49 50 1.4175 1.5067 1.3774 1.507 1.3635 1.4126 1.3672 1.3821 1.4116 1.0827 1.4244 1.3975 1.384 1.0848 1.0825 1.0837 1.4192 1.0845 1.3799 1.4319 1.0857 1.5607 1.5697 1.5717 1.4496 1.4561 1.1019 1.0916 1.0912 1.0907 1.1003 1.0909 1.0943 1.562 1.5414 1.0959 1.5582 1.5439 1.0971 1.0967 1.5408 1.0978 1.0963 1.5361 1.0975 1.0936 1.5402 1.097 1.0983 1.5343 1.095 1.091 1.9414 1.0916 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 30 30 36 19 19 19 32 32 33 31 31 31 34 34 35 29 29 29 37 37 38 29 29 29 40 40 41 31 31 31 43 43 44 33 33 33 36 36 46 45 39 39 39 42 42 49 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 48 48 48 48 48 48 49 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 36 39 36 39 39 32 33 42 33 42 42 34 35 45 35 45 45 37 38 45 38 45 45 40 41 48 41 48 48 43 44 48 44 48 48 36 46 47 46 47 47 49 42 49 50 49 50 50 48 89.8853 123.6477 146.4128 89.8554 122.4055 147.7176 90.0589 146.6084 123.3118 90.0538 147.3647 122.5468 114.6929 123.8228 121.4841 114.1098 122.5653 123.3009 122.569 119.164 118.2434 122.4932 119.469 118.0236 123.4416 115.5434 121.0148 119.0736 121.6534 119.2656 123.3723 118.2534 118.3509 113.1716 125.616 120.5176 121.9845 124.4162 111.7469 117.6746 114.2876 113.2031 113.1712 108.5639 110.2686 108.1553 108.7777 107.7431 109.4786 111.7748 111.025 108.4204 107.9334 108.0937 113.3435 99.7276 114.5952 107.2719 108.218 113.3662 113.2346 105.0771 109.2341 107.1253 107.8858 114.3959 109.4729 107.484 115.6348 106.1062 109.5625 108.1322 108.6605 108.8919 114.1408 106.1131 109.2266 109.4976 109.6659 107.1252 116.2193 105.5906 109.0788 108.6215 109.8572 107.9777 114.6213 105.9437 109.0462 109.0322 114.1036 108.6426 110.1336 108.873 109.1626 105.5675 122.9759 114.3785 110.1213 108.7881 108.9637 108.8534 105.3391 121.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 31 31 31 17 17 17 29 29 29 6 6 6 25 25 25 6 6 6 21 21 21 19 19 19 30 30 30 39 39 39 19 19 19 30 30 30 36 36 36 19 19 19 32 32 32 42 42 42 19 19 19 32 32 32 33 33 33 31 31 31 34 34 34 35 35 35 29 29 29 37 37 37 38 38 38 29 29 29 40 40 40 41 41 41 31 31 31 43 43 43 44 44 44 33 36 46 45 39 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 47 48 48 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 31 31 31 31 31 31 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 47 47 47 49 49 49 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 31 29 31 30 36 39 30 36 39 32 33 42 32 33 42 22 23 24 22 23 24 26 27 28 26 27 28 37 38 45 37 38 45 37 38 45 40 41 48 40 41 48 40 41 48 34 35 45 34 35 45 34 35 45 43 44 48 43 44 48 43 44 48 36 46 47 36 46 47 36 46 47 33 46 47 33 46 47 33 46 47 42 49 50 42 49 50 42 49 50 39 49 50 39 49 50 39 49 50 49 49 49 48 47 47 2.8024 -178.4441 -175.166 3.5875 -2.99 174.5163 173.9521 -8.5416 -5.3613 165.0651 178.3128 -11.2608 -2.9894 175.1045 178.9812 -2.9249 -179.4815 0.3865 -1.8157 178.0523 2.8121 -175.5928 -175.9327 5.6624 -179.0375 1.141 -1.3186 178.8599 176.9979 -4.7284 -5.9607 172.3129 -2.0312 179.7692 177.7948 -0.4047 2.6409 -178.7566 -175.6183 2.9841 174.5332 -49.0191 -7.3521 129.0956 1.3511 -177.2705 179.5664 0.9448 179.0333 -1.9633 -1.0952 177.9081 -0.1722 -178.3771 178.8292 0.6244 3.7258 -167.2446 -178.071 10.9586 -34.2179 162.572 135.5588 -27.6513 21.504 -92.2041 146.3957 -173.3619 72.93 -48.4702 -19.0667 97.5187 -139.3168 176.2281 -67.1866 55.978 69.3142 -170.6013 -52.7799 -67.5835 52.5009 170.3223 175.5218 -64.3319 56.4537 -46.0756 74.0707 -165.1437 60.9026 176.0649 -61.2546 -57.4119 57.7504 -179.5691 -176.8168 -61.6546 61.026 163.3198 -82.5528 39.0612 -69.1316 44.9958 166.6098 49.7301 163.8575 -74.5285 171.4626 -73.7103 47.1576 -67.8388 46.9882 167.8562 51.6741 166.5012 -72.6309 -179.5565 65.341 -56.3833 56.9643 -58.1382 -179.8625 -62.1211 -177.2236 61.052 -40.4213 -162.0848 82.7422 -164.6798 73.6567 -41.5162 80.0959 -41.5676 -156.7405 48.855 170.3914 -74.8338 -72.9912 48.5451 163.3199 171.2047 -67.2589 47.5159 -37.7696 85.3233 -159.7018 -162.3295 -39.2367 75.7382 83.0482 -153.8589 -38.884 47.3935 -76.3224 169.29 171.0012 47.2852 -67.1023 -73.7534 162.5306 48.1431 -50.4282 75.5786 -167.53 -22.8608 -50.3681 75.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.417462 0.000000 2.066293 1.507033 0.000000 1.506727 2.066610 1.412568 0.000000 3.419995 2.753328 1.367167 2.446573 0.000000 2.772719 3.432989 2.450786 1.382138 2.909303 0.000000 4.097752 3.846728 2.339738 2.734715 1.411642 2.462252 0.000000 4.195608 3.228885 2.165452 3.444406 1.082680 3.991688 2.182048 0.000000 3.861612 4.101363 2.729213 2.355366 2.451885 1.424435 1.384029 3.431491 0.000000 5.172367 4.825482 3.331762 3.818778 2.159146 3.426684 1.084772 2.505829 2.124431 0.000000 4.845257 5.175849 3.810410 3.348918 3.411050 2.172069 2.120165 4.296217 1.082480 2.406002 0.000000 2.437216 1.363543 2.757705 3.415423 3.801559 4.789406 5.051503 3.967341 5.439736 5.952467 6.518907 0.000000 3.437285 2.159268 3.236501 4.194431 3.968227 5.524190 5.336800 3.833194 5.961643 6.107788 7.039757 1.083736 0.000000 2.736397 2.354153 3.860970 4.103670 5.062303 5.458526 6.200382 5.344659 6.362397 7.171277 7.412937 1.419155 2.184814 0.000000 3.820508 3.341524 4.837073 5.177301 5.958698 6.537580 7.167999 6.110114 7.408347 8.100840 8.467468 2.164730 2.504711 1.084540 0.000000 2.345124 2.732121 4.097506 3.851683 5.435372 5.073046 6.346333 5.954540 6.206552 7.393981 7.184172 2.444057 3.423749 1.379888 2.131551 0.000000 1.377414 2.463756 3.430512 2.761390 4.789101 3.819787 5.443370 5.522818 5.070085 6.522929 5.976764 2.912291 3.995520 2.475479 3.444530 1.431859 0.000000 3.336501 3.817212 5.173255 4.831495 6.516560 5.974528 7.396071 7.036832 7.179910 8.452481 8.121657 3.412600 4.299247 2.121617 2.424066 1.085719 2.169209 0.000000 2.614744 3.915411 4.600700 3.573809 5.889016 4.205135 6.264258 6.744652 5.586911 7.335185 6.313559 4.454052 5.533217 3.880565 4.721766 2.599157 1.560708 2.775896 0.000000 3.423671 4.441474 3.736488 2.437721 4.304152 1.397461 3.749840 5.385836 2.483491 4.605678 2.734090 5.734739 6.592136 6.136524 7.213310 5.459778 4.067719 6.191743 3.948279 0.000000 4.849184 5.785971 4.885228 3.728835 5.152316 2.436352 4.242582 6.204117 2.858698 4.841970 2.519710 7.112017 7.918067 7.574694 8.654188 6.899118 5.495181 7.604960 5.220964 1.449565 0.000000 5.386751 6.184707 5.169793 4.167359 5.261392 2.843261 4.234196 6.259867 2.924337 4.688815 2.375946 7.515500 8.251046 8.076079 9.147999 7.496525 6.140844 8.244999 6.015994 2.138331 1.101914 0.000000 5.411753 6.503678 5.765582 4.499238 6.161158 3.333583 5.315067 7.227353 3.931934 5.930549 3.595603 7.780916 8.659136 8.078925 9.141045 7.247749 5.822820 7.829095 5.261831 2.073701 1.091564 1.776317 0.000000 5.194359 6.026226 5.005465 3.982051 5.102381 2.679668 4.072689 6.111551 2.759089 4.546250 2.254776 7.369465 8.120887 7.919804 9.002348 7.313502 5.922529 8.057702 5.679646 2.094737 1.091217 1.782999 1.763026 0.000000 3.448710 4.592843 4.239325 2.932604 5.031181 2.397340 4.714494 6.073367 3.590521 5.620816 3.913882 5.736225 6.661202 5.913112 6.937074 5.103005 3.778584 5.704675 3.559134 1.456145 2.425872 2.796345 2.607008 3.362488 0.000000 4.331504 5.572249 5.285937 3.935491 6.077236 3.320505 5.677051 7.132131 4.458574 6.538201 4.607894 6.666184 7.633228 6.696491 7.689511 5.737423 4.413453 6.187006 3.819316 2.090259 2.578442 3.008410 2.283132 3.559413 1.090700 0.000000 3.897862 4.823219 4.376346 3.280856 5.026928 2.736486 4.680943 6.009924 3.659866 5.507735 3.930710 5.941109 6.777129 6.227644 7.221991 5.569171 4.373295 6.215772 4.405586 2.125984 2.829006 2.763757 3.138311 3.830110 1.100327 1.777300 0.000000 2.686918 3.933695 3.929425 2.651717 4.960034 2.663381 4.947683 5.954034 4.017373 5.952252 4.570189 4.942728 5.927212 4.952245 5.948690 4.065729 2.782016 4.627743 2.632424 2.109580 3.359250 3.827286 3.541015 4.166545 1.090921 1.764224 1.773819 0.000000 3.280952 4.600088 4.888560 3.709302 5.995122 3.942829 6.092990 6.930544 5.243692 7.094832 5.800275 5.381764 6.420179 5.060376 5.957178 3.920383 2.737753 4.183258 1.569743 3.473926 4.493046 5.463918 4.427651 4.750062 3.536147 3.618424 4.583599 2.995930 0.000000 2.932593 4.168224 4.162521 2.970358 5.136564 3.055924 5.120511 6.099298 4.263318 6.088142 4.809231 5.144374 6.124855 5.117836 6.101648 4.184170 2.880290 4.688904 2.241165 2.739917 3.749291 4.738872 3.880246 3.866583 3.210069 3.488091 4.239339 2.871946 1.094279 0.000000 4.034249 5.234606 6.079755 5.089615 7.398090 5.678657 7.800201 8.222831 7.086259 8.874407 7.764280 5.516216 6.570792 4.613054 5.209482 3.233726 2.771044 2.846657 1.571659 5.239126 6.402719 7.177112 6.240976 6.947018 4.580550 4.563843 5.362068 3.663505 2.600454 3.569280 0.000000 4.239143 5.283407 6.292198 5.440391 7.644194 6.164103 8.172121 8.398864 7.557578 9.255680 8.297191 5.362505 6.370641 4.310017 4.761651 2.994004 2.924141 2.401443 2.242815 5.830869 7.064874 7.735614 6.961779 7.687970 5.006774 5.072114 5.616408 4.006151 3.571507 4.441216 1.095948 0.000000 4.827470 5.886908 6.818145 5.949885 8.119188 6.612363 8.592456 8.876351 7.961389 9.649905 8.660698 5.999815 6.990275 4.987041 5.419450 3.708778 3.550032 3.126958 2.484379 6.270504 7.393619 8.278259 7.227242 7.764852 5.866107 5.851114 6.736914 4.988800 3.038871 4.046905 1.558200 2.152857 0.000000 5.859816 6.915508 7.876933 6.987264 9.188670 7.606464 9.649348 9.947584 8.977268 10.709890 9.642970 6.959926 7.931546 5.853948 6.168317 4.592882 4.547720 3.850320 3.452451 7.164826 8.226031 9.100353 7.957035 8.638237 6.652412 6.512980 7.498463 5.799046 3.966155 5.022126 2.184381 2.529243 1.097145 0.000000 4.674155 5.520200 6.620462 5.956375 7.934797 6.814153 8.574863 8.587204 8.110873 9.631286 8.907961 5.407518 6.324644 4.283069 4.569309 3.143618 3.381168 2.435797 2.789375 6.688996 7.918393 8.773637 7.883840 8.256529 6.332057 6.482667 7.136835 5.370660 3.586942 4.450269 2.158141 2.362702 1.096702 1.753307 0.000000 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9.998715 8.366816 8.011161 9.078326 7.312498 7.985923 5.965120 5.150639 5.685072 3.592645 5.789360 6.413955 7.337709 5.837500 6.801116 5.405513 4.870486 6.382569 4.987249 3.078077 4.036903 2.960185 3.896511 2.985876 3.020674 4.072915 3.257813 4.288748 3.544177 2.172707 2.377572 3.026838 2.152693 2.395343 3.039490 2.695391 3.616839 1.941406 1.091615 0.000000 6.167294 7.580829 7.824009 6.470798 8.887434 6.274851 8.723464 9.908737 7.569892 9.665382 7.794572 8.319413 9.401454 7.764053 8.535864 6.430066 5.421415 6.294410 3.943941 5.142824 5.572166 6.351120 4.838852 6.150116 4.529400 3.739969 5.387555 4.348274 3.507489 4.256288 3.508815 4.289477 4.199386 4.312482 5.243223 4.335086 5.324329 4.636374 2.158407 2.586807 2.345989 2.154026 2.521664 2.400506 4.178876 5.203942 3.605216 1.095339 1.738961 0.000000 0.3636178 0.2086530 0.1514970 1 -933.484956634 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.24D-14 1.00D-09 XBig12= 1.71D+02 5.50D+00. AX will form 49 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.24D-14 1.00D-09 XBig12= 1.61D+01 4.20D-01. 150 vectors produced by pass 2 Test12= 5.24D-14 1.00D-09 XBig12= 4.69D-01 9.76D-02. 150 vectors produced by pass 3 Test12= 5.24D-14 1.00D-09 XBig12= 5.27D-03 1.00D-02. 150 vectors produced by pass 4 Test12= 5.24D-14 1.00D-09 XBig12= 4.69D-05 5.42D-04. 150 vectors produced by pass 5 Test12= 5.24D-14 1.00D-09 XBig12= 3.16D-07 3.49D-05. 149 vectors produced by pass 6 Test12= 5.24D-14 1.00D-09 XBig12= 2.22D-09 2.40D-06. 54 vectors produced by pass 7 Test12= 5.24D-14 1.00D-09 XBig12= 1.42D-11 2.16D-07. 3 vectors produced by pass 8 Test12= 5.24D-14 1.00D-09 XBig12= 1.00D-13 1.52D-08. 2 vectors produced by pass 9 Test12= 5.24D-14 1.00D-09 XBig12= 7.15D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1108 with 153 vectors. Isotropic polarizability for W= 0.000000 322.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 81 82 83 84 85 86 87 88 89 90 O O O O O V V V V V -0.350950 -0.342737 -0.324720 -0.290452 -0.269077 0.002427 0.014383 0.036961 0.043944 0.044532 1.339061 1.310625 1.307246 1.382364 1.356912 1.183542 1.217496 0.143107 0.134399 0.113581 9.292188631469D+02 PT261398.100S 2023-04-20T20:20:14.000 -10.30416 -10.30053 -10.29550 -10.29533 -10.29528 -10.29074 -10.29035 -10.28902 -10.28842 -10.27729 -10.27620 -10.27436 -10.27248 -10.27072 -10.26876 -10.26831 -10.25477 -10.25110 -6.82880 -1.05612 -1.00813 -0.94622 -0.92740 -0.90225 -0.86749 -0.86036 -0.85364 -0.84639 -0.82313 -0.80225 -0.77893 -0.76541 -0.76329 -0.72536 -0.71375 -0.67102 -0.66863 -0.65528 -0.65243 -0.63368 -0.61866 -0.58414 -0.57998 -0.57534 -0.56428 -0.55750 -0.55361 -0.54642 -0.53433 -0.52042 -0.51286 -0.51200 -0.50519 -0.50148 -0.49705 -0.49469 -0.48511 -0.48346 -0.47933 -0.47029 -0.46629 -0.45536 -0.44541 -0.43795 -0.43228 -0.42629 -0.42346 -0.41869 -0.41323 -0.41079 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10456 0.88443 0.16817 0.21893 0.23888 0.76707 0.42942 0.50497 0.53273 0.45692 0.30862 0.18681 0.13487 -0.16518 0.00495 -0.07562 0.13196 0.02476 0.01064 0.01924 0.01375 0.01360 1.10446 0.88450 0.17513 0.22192 0.23690 0.76150 0.44573 0.50983 0.53158 0.44786 0.35449 0.10123 0.14946 -0.25716 0.00665 0.00093 0.03550 0.02306 0.01024 0.01890 0.01349 0.01347 1.10450 0.88450 0.17075 0.22412 0.23552 0.76510 0.43825 0.51232 0.52967 0.43822 0.34699 0.10778 0.15588 -0.03808 -0.03008 -0.15299 -0.01807 0.02303 0.01184 0.01970 0.01339 0.01354 1.10439 0.88458 0.18619 0.21871 0.23351 0.75459 0.46542 0.50728 0.52585 0.45525 0.31216 0.16788 0.18436 0.03416 0.00330 0.06202 0.00349 0.02019 0.01026 0.01898 0.01292 0.01209 1.10435 0.88471 0.18067 0.23106 0.23077 0.74777 0.45665 0.52773 0.51620 0.50533 0.36453 0.17165 0.24282 0.06688 0.03372 -0.06359 0.09420 0.01735 0.00532 0.01676 0.00879 0.01018 1.10451 0.88469 0.17926 0.23804 0.20855 0.75866 0.45387 0.54251 0.49177 0.41605 0.30145 0.24893 0.00723 -0.03886 0.03063 0.07120 0.19702 0.02749 0.02359 0.02628 0.01118 0.01173 1.10445 0.88471 0.17083 0.22844 0.23409 0.75741 0.43280 0.52024 0.52609 0.43602 0.34599 0.23876 0.19015 0.28842 0.00067 0.01081 0.03135 0.01450 0.01069 0.02037 0.00806 0.00580 0.27112 0.49603 0.03343 -0.02785 0.00639 0.00431 0.01456 1.10438 0.88472 0.18180 0.22513 0.23269 0.74905 0.45466 0.51472 0.52274 0.46557 0.38835 0.23894 0.20639 -0.02838 0.05655 0.11210 -0.14907 0.01225 0.00929 0.02012 0.00629 0.00650 0.27253 0.49364 0.02363 -0.04947 0.00584 0.01211 0.00652 0.27306 0.48591 0.04698 -0.02416 0.00738 0.01174 0.00669 1.10441 0.88466 0.17276 0.23211 0.23303 0.75281 0.43937 0.53073 0.52095 0.50201 0.35063 0.17579 0.24933 -0.03364 0.03366 -0.05928 0.08287 0.01813 0.00521 0.01643 0.00904 0.01070 0.27128 0.49508 0.02658 -0.04688 0.00584 0.00432 0.01473 1.10442 0.88472 0.17373 0.22530 0.23718 0.75264 0.43963 0.51552 0.52812 0.45397 0.37206 0.23112 0.18007 0.02971 0.02768 0.01294 0.02161 0.01414 0.00985 0.02102 0.00654 0.00594 0.27247 0.49313 0.02857 -0.05255 0.00653 0.01156 0.00645 1.10447 0.88465 0.16948 0.22496 0.23713 0.75606 0.42755 0.51607 0.52718 0.47345 0.37169 0.25355 0.19391 -0.13104 0.01625 0.03773 0.09666 0.01533 0.01046 0.02116 0.00694 0.00530 1.10443 0.88455 0.16979 0.22047 0.24442 0.74752 0.43517 0.51147 0.56121 0.54445 0.38987 0.20185 0.15778 -0.17233 -0.08911 -0.11803 -0.05220 0.01315 0.00445 0.02181 0.00852 0.00938 0.27354 0.48523 0.05017 -0.05494 0.00612 0.01171 0.00678 1.13277 0.85325 0.05091 0.20744 0.20732 0.65768 0.13340 0.41719 0.41580 0.38406 0.04130 0.07647 0.05276 0.46755 0.13534 0.21867 0.28191 0.03244 0.01806 0.03473 0.01690 0.01448 1.09531 0.89599 0.30124 0.24033 0.25371 0.83707 0.66820 0.56630 0.58646 0.70373 0.54253 0.32878 0.36021 -0.44651 -0.08312 -0.12604 -0.05943 0.01076 0.00474 0.00695 0.00507 0.00755 1.10435 0.88489 0.22161 0.19936 0.21636 0.73714 0.52525 0.48450 0.51363 0.49417 0.33764 0.21222 0.32347 0.10203 -0.01671 -0.03441 -0.00995 0.01736 0.00420 0.01259 0.01020 0.02173 0.27178 0.47942 0.06214 -0.00179 0.01086 0.00500 0.00498 0.27316 0.48042 0.04651 0.01801 0.00511 0.00376 0.01264 0.27307 0.47900 0.04806 0.00821 0.00916 0.00787 0.00465 1.10437 0.88484 0.20662 0.20446 0.22500 0.73814 0.49859 0.49363 0.52629 0.50633 0.30048 0.23633 0.35385 0.01586 0.00341 -0.03843 0.06120 0.01503 0.00898 0.00731 0.01929 0.01550 0.27394 0.47786 0.06148 -0.01730 0.00460 0.00400 0.01334 0.27161 0.47687 0.05216 -0.02785 0.01069 0.00365 0.00620 0.27378 0.47000 0.09867 0.03291 0.00557 0.01113 0.00571 1.10431 0.88491 0.20186 0.22483 0.21037 0.72235 0.49707 0.52614 0.50494 0.49153 0.28459 0.35269 0.29851 -0.74805 -0.13340 -0.05263 -0.05947 0.01159 0.01006 0.01361 0.01152 0.00904 0.27408 0.46320 0.04507 -0.13402 0.00475 0.01155 0.00687 1.10431 0.88489 0.19693 0.22620 0.21380 0.71987 0.48787 0.53093 0.51180 0.51173 0.26361 0.34708 0.32377 -0.52433 -0.11467 0.03892 -0.01453 0.00994 0.01123 0.01226 0.01155 0.01068 0.27471 0.47476 0.05963 -0.05499 0.00599 0.00980 0.00665 1.10440 0.88490 0.20276 0.21067 0.21666 0.73501 0.49908 0.50390 0.51220 0.49214 0.21666 0.31114 0.35778 0.21846 -0.00638 0.01906 0.03277 0.00897 0.00883 0.01552 0.01261 0.01258 0.27304 0.48224 0.05046 -0.01647 0.00432 0.00872 0.00843 0.27450 0.47864 0.06436 -0.00672 0.00522 0.00563 0.01059 1.10440 0.88489 0.20337 0.21135 0.21577 0.73489 0.49354 0.50829 0.51267 0.50106 0.27346 0.28469 0.34014 0.33400 0.09528 -0.00781 0.02354 0.01430 0.00942 0.00900 0.01140 0.01499 0.27339 0.47783 0.04055 -0.04007 0.00518 0.00446 0.01180 0.27305 0.48042 0.04293 -0.01655 0.00700 0.00857 0.00602 1.10436 0.88492 0.21669 0.20955 0.20709 0.73457 0.51410 0.50428 0.50341 0.46825 0.33181 0.27909 0.24590 0.20965 0.04125 0.05552 0.01363 0.01224 0.01132 0.01471 0.00555 0.01497 0.27364 0.48522 0.05456 -0.03125 0.00799 0.00703 0.00648 0.27605 0.47494 0.10649 0.06003 0.01040 0.00707 0.00480 1.10437 0.88494 0.21237 0.21264 0.20767 0.73422 0.50609 0.50861 0.50297 0.48029 0.30605 0.30232 0.26405 0.34785 -0.00749 0.02048 0.06422 0.01048 0.01014 0.01828 0.01417 0.00666 0.27380 0.48265 0.05037 -0.02607 0.00461 0.00975 0.00711 0.27390 0.48701 0.04959 -0.01161 0.01138 0.00495 0.00493 1.10433 0.88493 0.21326 0.20678 0.21668 0.73299 0.50637 0.50652 0.51317 0.46356 0.34035 0.21985 0.31665 0.00884 0.04616 -0.04521 -0.04426 0.01743 0.00355 0.01048 0.01356 0.01267 0.27367 0.48363 0.04219 -0.03178 0.01150 0.00532 0.00499 0.27621 0.48112 0.07176 0.00515 0.00497 0.00470 0.01273 1.10433 0.88495 0.21742 0.20801 0.21122 0.73189 0.51277 0.50811 0.50415 0.47688 0.33993 0.22566 0.31875 0.02871 0.01596 -0.02723 -0.02815 0.00620 0.01580 0.01352 0.01133 0.01121 0.27637 0.48237 0.07058 0.01610 0.01061 0.00540 0.00629 0.27412 0.48485 0.04659 -0.03532 0.00796 0.00509 0.00862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H C H C H H C H H C H H C H H C H H C H H 0.085498 0.210355 0.244107 -0.177570 -0.353852 -0.195803 -0.460665 0.202035 -0.214769 0.235201 0.192414 -0.231710 0.229067 -0.247883 0.233845 -0.218966 0.201380 0.221383 -0.850438 0.300188 -0.361656 0.167622 0.160387 0.169993 -0.387090 0.182087 0.206658 0.102234 0.633641 0.328487 0.236163 0.223441 -0.569706 0.189255 0.167777 -0.772632 0.226869 0.198560 -0.582853 0.196321 0.060231 -0.711377 0.197777 0.179845 -0.248646 0.210487 0.143367 -0.291428 0.132293 0.208074 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 31 33 36 39 42 45 48 C C C C C C C C C C C C B N C C C C C C C C C C 0.085498 0.210355 0.244107 -0.177570 -0.151817 -0.195803 -0.225463 -0.022355 -0.002643 -0.014038 0.002417 0.201380 -0.850438 0.300188 0.136346 0.103889 0.962128 0.459604 -0.212675 -0.347204 -0.326300 -0.333755 0.105208 0.048938 -0.00000 232.239 -50.442 380.891 -11.111 -12.411 355.250 236.946 -31.180 349.476 -13.418 -2.380 329.691 -5.9884 -4.1081 0.0005 0.0006 0.0006 2.4313 16.7363 43.8051 55.7198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3772 43.7983 55.7124 71.0618 95.8280 112.3868 126.1710 138.7124 162.0305 179.6935 198.8573 203.1109 229.4688 253.0407 282.3012 286.4330 306.4192 314.7812 325.9731 347.9818 354.9752 370.7324 381.7608 390.7189 460.6029 470.9960 490.4515 496.0408 542.9143 562.9571 581.8443 585.2610 609.4189 635.1239 648.0407 700.5726 706.1755 736.8751 744.2548 748.6544 778.6964 783.5721 785.2093 796.2912 831.9970 834.7307 850.8604 862.9560 887.8481 903.5138 913.8132 920.6483 940.1321 944.1699 970.1103 991.4575 1000.3872 1002.3158 1007.3189 1013.4169 1021.6636 1051.6908 1072.7408 1077.3690 1084.0753 1092.5285 1102.6579 1122.6465 1123.9843 1139.1191 1141.2702 1151.4737 1160.1059 1171.0583 1180.1002 1185.3774 1193.6561 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