Gaussian 16 GINC-IRENE4522 PENASFRA cyclo_biphenylene AS64L-G16RevC.02 23-May-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 253.02099999999996 0 1 AuxInfo=1/0/N:20,24,41,35,38,14,7,12,5,16,9,33,31,2,3,17,6,1,4,30,19;28;29/E:(1,2)(4,5)(12,13);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3;;/rA:45nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHH0H0BCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;;s17;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s31;s33;/rC:.7812,.7032,-.0466;.7422,2.113,-.0022;-.7789,2.0611,.0236;-.7062,.6485,-.0347;-1.9814,2.706,.0765;-1.7973,-.1587,-.0585;-3.1336,1.8721,.0651;-2.0834,3.7835,.1236;-3.0558,.4937,-.0002;-4.1129,2.3359,.1061;-3.9707,-.0897,-.0099;1.8979,2.846,.0059;1.9317,3.9285,.0395;3.0886,2.0784,-.0343;4.0407,2.5992,-.035;3.0894,.6896,-.0713;1.8972,-.0874,-.0723;4.0489,.1808,-.0987;-1.6174,-1.5916,-.1441;-2.033,-2.296,1.0763;-3.121,-2.2663,1.2057;-1.7084,-3.3362,1.0114;-1.5554,-1.8302,1.9373;-2.2229,-2.1705,-1.35;-1.9301,-3.2202,-1.4195;-3.3158,-2.1059,-1.3289;-1.8479,-1.6395,-2.2256;-.1744,-1.8104,-.3923;.63,-1.9875,-.7501;1.901,-1.702,.0923;2.3381,-2.5182,-1.2186;1.9729,-2.038,-2.1024;2.2467,-2.5228,1.4274;1.8213,-2.0457,2.2855;3.7848,-2.4664,1.4798;4.1036,-1.446,1.5241;4.1368,-2.9864,2.3462;3.8762,-2.4618,-1.1645;4.1972,-1.4412,-1.1831;4.2872,-2.9788,-2.0063;4.3678,-3.1519,.175;4.0492,-4.1733,.1622;5.436,-3.1023,.212;1.9947,-3.5302,-1.1661;1.9078,-3.5346,1.3478; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_biphenylene.log nprocshared=128 mem=30GB chk=cyclo_biphenylene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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=1,96=20/1 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=1,96=20/1 99/9=1/99 cyclo_biphenylene Add virtual bond connecting atoms H29 and H28 Dist= 1.70D+00. Add virtual bond connecting atoms H28 and N19 Dist= 2.80D+00. Add virtual bond connecting atoms H29 and B30 Dist= 2.93D+00. The following ModRedundant input section has been read: B 29 30 F B 28 29 F B 19 28 F 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4111 1.4884 1.3679 1.5222 1.3686 1.4156 1.3655 1.3575 1.4224 1.0833 1.4188 1.4466 1.3822 1.0843 1.085 1.0835 1.4172 1.0852 1.3894 1.423 1.0864 1.6229 1.4691 1.4683 1.4805 1.0961 1.0916 1.0892 1.092 1.0949 1.0906 0.898 1.5513 1.6049 1.6049 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 1.585 1.07 1.07 1.585 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 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 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.5031 126.9134 142.5809 89.6628 120.7954 149.5405 88.9662 149.8246 121.2084 90.8632 145.5816 123.5552 115.8569 123.6714 120.4716 116.0336 119.3438 124.6222 122.6486 118.7214 118.6297 120.6911 120.0227 119.2859 124.169 114.7836 121.0474 118.5053 122.8638 118.6308 123.049 117.9918 118.9591 111.5881 125.098 122.7631 112.9908 112.8238 106.1129 112.1181 110.1257 101.8863 111.4587 108.87 109.1225 109.1492 109.2857 108.9154 108.7082 111.8694 108.9983 109.0012 108.9508 109.2668 118.7666 97.2471 115.0722 126.4158 71.6994 122.2806 111.1456 110.6997 102.9854 110.6997 110.6997 110.8174 110.6997 110.6997 102.9854 110.6997 110.6997 110.8174 110.6997 109.5076 109.7754 108.8765 109.3848 109.6925 109.5905 109.5076 109.7754 108.8765 109.3848 109.6925 109.5905 113.1578 108.2521 108.5821 108.2521 108.5821 109.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A92 A93 19 19 28 28 29 29 1 1 -1 -2 185.9619 estimate D2E/DX2|estimate D2E/DX2 193.1149 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 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 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 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 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 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 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.5075 -179.7902 -179.0086 0.6937 -0.5457 179.3632 178.8176 -1.2735 -0.9835 170.6698 179.8128 -8.5339 -0.5336 179.0631 179.9708 -0.4324 -179.9792 0.0467 -0.5664 179.4594 0.5059 -179.4323 -179.2571 0.8047 -179.6972 0.3717 -0.1686 179.9003 179.1657 -1.0535 -0.9436 178.8373 -0.2384 179.9694 179.6951 -0.0971 0.5122 -179.684 -179.2557 0.5481 112.4554 -119.0595 -8.3165 -67.7839 60.7012 171.4443 0.0661 -179.7392 179.8584 0.0532 179.7202 -0.3546 -0.2548 179.6704 0.0002 -179.8754 179.9253 0.0498 0.6261 -171.2545 -179.4995 8.6199 39.7098 112.8538 -100.0029 -149.5271 -76.383 70.7602 69.4906 -170.0564 -51.2993 -59.3592 61.0938 179.8509 -172.0481 -51.5951 67.162 172.1406 -67.4398 53.5063 -58.9221 61.4975 -177.5564 58.7944 179.2141 -59.8399 67.0204 -58.7834 -176.4994 -75.4382 170.4906 66.5748 -36.5439 81.8098 -159.8365 52.9955 171.3492 -70.2971 171.3683 -70.2779 48.0758 40.4277 -77.926 163.7203 -90.2207 151.4256 33.0719 -171.3683 70.2779 -48.0758 -59.6478 -179.7513 60.2822 58.7059 -61.3976 178.636 -178.0016 61.895 -58.0715 59.6478 179.7513 -60.2822 -58.7059 61.3976 -178.636 178.0016 -61.895 58.0715 58.8651 -61.1186 179.4924 -60.9503 179.066 59.6769 178.946 58.9623 -60.4267 -58.8651 61.1186 -179.4924 60.9503 -179.066 -59.6769 -178.946 -58.9623 60.4267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00246 0.00390 0.00433 0.00464 0.00557 0.00662 0.00802 0.01187 0.01260 0.01382 0.01663 0.01764 0.01815 0.01836 0.01903 0.01976 0.02002 0.02029 0.02059 0.02096 0.02133 0.02217 0.02237 0.02416 0.02576 0.02772 0.03275 0.03385 0.03765 0.03854 0.03942 0.04060 0.04514 0.04710 0.04777 0.05283 0.05537 0.05809 0.05845 0.05956 0.06086 0.06180 0.06181 0.06533 0.07516 0.07582 0.07812 0.08170 0.08243 0.08302 0.08673 0.09145 0.11898 0.12115 0.12863 0.14031 0.15209 0.15901 0.15970 0.15977 0.15997 0.16000 0.16000 0.16002 0.16008 0.16014 0.16037 0.16076 0.16183 0.16410 0.16817 0.20698 0.22126 0.22157 0.22609 0.23177 0.23282 0.23568 0.23723 0.23852 0.24451 0.24843 0.24939 0.25596 0.27078 0.28292 0.28949 0.31092 0.34099 0.34259 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-3.13215 3.13774 0.00196 3.13452 -0.00863 -0.00489 3.13514 -0.00146 -3.14070 3.13857 -0.00068 0.01738 -3.04594 -3.12660 0.09328 0.69812 2.56416 -1.29324 -2.52897 -0.66294 1.76285 1.20387 -2.97765 -0.90729 -1.04703 1.05463 3.12499 -3.00790 -0.90624 1.16413 2.99952 -1.18087 0.93182 -1.03082 1.07198 -3.09852 1.03351 3.13630 -1.03419 1.17710 -1.02199 -3.07943 -1.35190 2.78841 0.74441 -0.60771 1.53551 -2.68374 1.28614 -2.85382 -0.78989 -3.04405 -0.90082 1.16310 0.58933 -1.53304 2.68180 -1.35169 2.80912 0.74078 3.06297 0.94060 -1.12774 -1.19810 3.05222 0.90984 0.97718 -1.05569 3.08512 2.99715 0.96428 -1.17810 1.11070 -3.13281 -0.99327 -1.04231 0.99737 3.13690 -3.07563 -1.03595 1.10358 1.05004 -1.06229 -3.09486 -1.06014 3.11071 1.07815 -3.08426 1.08659 -0.94597 -1.00200 1.10823 3.14045 1.12173 -3.05122 -1.01900 3.13313 -1.03983 0.99239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001042 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.408116e-09 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4104 1.4917 1.3698 1.5198 1.3688 1.4163 1.3652 1.3591 1.4216 1.0833 1.4191 1.4455 1.3818 1.0843 1.0849 1.0835 1.4158 1.0851 1.3894 1.4232 1.0853 1.603 1.4682 1.4672 1.4805 1.0965 1.0917 1.0892 1.0922 1.0952 1.0908 0.898 1.5513 1.6067 1.6091 1.0961 1.5436 1.0983 1.0967 1.539 1.099 1.0987 1.0959 1.5315 1.0973 1.0961 1.531 1.0987 1.0955 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0049|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0025|-DE/DX = -0.0078|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 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 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.4442 126.6265 142.9293 89.7692 121.0232 149.2076 89.0885 149.4063 121.5048 90.6851 146.0686 123.239 115.8079 123.6354 120.5564 116.0043 119.7694 124.2237 122.5134 118.802 118.6833 120.9104 119.8792 119.2096 124.1068 114.779 121.114 118.6167 122.7779 118.6053 123.1463 117.7647 119.0888 111.6325 121.6566 126.557 113.0423 112.8331 105.8272 112.1806 110.9236 101.1967 111.605 108.838 109.1321 109.0629 109.3413 108.816 108.6664 112.0981 108.9844 108.9575 108.8411 109.2385 115.4792 101.4664 119.66 114.5773 98.5894 106.3386 112.9822 112.926 109.6705 109.9438 109.7945 106.63 107.7099 112.6436 108.3178 110.7793 109.7638 107.0615 108.1872 109.4737 110.7285 111.5402 106.2879 108.8645 109.7901 109.9255 110.271 112.4198 105.9671 108.3436 109.6921 112.4152 108.897 109.944 109.107 109.6969 106.6041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A92 19 28 29 1 -1 185.2259 -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 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 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 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 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 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 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 0.8413 -179.0779 -179.104 0.9768 -0.9028 177.9741 179.0243 -2.0987 -1.4539 174.3152 178.6369 -5.5941 -0.8862 179.3989 178.9786 -0.7362 179.9672 0.0998 0.1249 -179.7425 0.838 -178.4126 -179.3323 1.4172 179.4469 -0.3559 -0.2187 179.9785 179.6447 -0.923 -1.698 177.7343 -0.5464 179.8835 179.2629 -0.3072 0.8995 -179.4369 -178.5045 1.159 111.3581 -120.0162 -10.2399 -69.2589 59.3668 169.1431 0.2072 -179.4585 179.7778 0.112 179.5943 -0.4949 -0.2774 179.6334 -0.0837 -179.9495 179.8271 -0.0387 0.9936 -174.5224 -179.1423 5.3417 40.0049 146.9157 -74.1001 -144.8929 -37.982 101.0021 68.9835 -170.6002 -51.9761 -59.9786 60.4377 179.0619 -172.3356 -51.9192 66.7049 171.8788 -67.64 53.4084 -59.0499 61.4313 -177.5203 59.2344 179.7156 -59.236 67.4603 -58.5375 -176.4214 -77.4671 159.761 42.6464 -34.8209 87.9766 -153.77 73.6835 -163.519 -45.2656 -174.4099 -51.6124 66.6409 33.7693 -87.8347 153.6574 -77.4459 160.95 42.4422 175.4933 53.8893 -64.6185 -68.6439 174.8813 52.1321 55.9892 -60.4855 176.7653 171.7252 55.2505 -67.4987 63.6409 -179.4943 -56.9081 -59.7183 57.1466 179.7327 -176.2185 -59.3537 63.2325 60.163 -60.865 -177.3216 -60.7423 178.2298 61.7731 -176.7145 62.2575 -54.1991 -57.413 63.4945 179.9323 64.2683 -174.8242 -58.3864 179.5126 -59.5799 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 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 1 No pseudopotential on this center. 30 5 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 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 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 0 253.02099999999996 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3S 4S 5PX 5PY 5PZ 35 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 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 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 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 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 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 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 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|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88446 0.22368 0.23636 0.17684 0.76087 0.50859 0.52691 0.44977 0.44101 0.15242 0.14310 0.36345 -0.25535 -0.13890 0.00120 0.00016 0.00561 0.01224 0.01018 0.03345 0.01983 1.10448 0.88452 0.21772 0.24048 0.17332 0.76147 0.50463 0.53673 0.44518 0.44979 0.10274 0.14904 0.34720 -0.05051 -0.00672 0.05599 -0.02531 0.00535 0.01192 0.01142 0.03085 0.01982 1.10451 0.88451 0.22592 0.23239 0.17082 0.76457 0.51451 0.52934 0.43766 0.44590 0.12210 0.15974 0.32687 0.08982 -0.05244 0.04501 -0.03031 0.00588 0.01447 0.00921 0.03085 0.01948 1.10444 0.88442 0.22915 0.24021 0.16950 0.76506 0.52075 0.53148 0.43641 0.42831 0.13512 0.14767 0.34175 -0.10514 0.03833 -0.08683 -0.01767 0.00556 0.01403 0.01097 0.02696 0.02134 1.10440 0.88470 0.23204 0.23190 0.17420 0.75186 0.52915 0.52082 0.44366 0.50432 0.17542 0.24241 0.36082 -0.00430 -0.01463 0.08548 0.04990 0.00434 0.01046 0.00492 0.02165 0.01733 1.10442 0.88467 0.24147 0.20217 0.18952 0.74878 0.54261 0.48105 0.47316 0.42593 0.21634 -0.00539 0.37010 -0.07620 -0.03188 0.04795 -0.00578 0.00594 0.01220 0.01248 0.03134 0.03157 1.10444 0.88474 0.22799 0.23450 0.17130 0.75543 0.52075 0.52614 0.43578 0.44090 0.24088 0.17242 0.36344 0.17519 0.05315 -0.06482 0.00520 0.00385 0.00547 0.01067 0.01825 0.01952 0.27110 0.49499 0.02603 -0.03112 0.00435 0.01463 0.00599 1.10440 0.88471 0.22655 0.23575 0.17555 0.75235 0.51612 0.52824 0.44326 0.47058 0.22973 0.17447 0.37136 0.16138 0.06261 0.08169 0.03291 0.00474 0.00653 0.00899 0.01429 0.02162 0.27225 0.49225 0.02045 -0.04877 0.01254 0.00573 0.00633 0.27181 0.49054 0.03853 -0.03514 0.01148 0.00749 0.00614 1.10440 0.88469 0.23153 0.23266 0.17405 0.75131 0.53015 0.51906 0.44368 0.50256 0.17258 0.25723 0.36228 0.06857 0.01102 0.10017 0.04431 0.00437 0.01069 0.00491 0.02252 0.01678 0.27140 0.49568 0.02970 -0.04056 0.00427 0.01470 0.00603 1.10444 0.88473 0.22681 0.23617 0.17062 0.75513 0.51742 0.52814 0.43380 0.44674 0.22322 0.18377 0.36780 0.04515 0.01436 -0.01182 0.00355 0.00435 0.00567 0.00955 0.01645 0.02151 0.27265 0.49421 0.02954 -0.05166 0.01155 0.00684 0.00605 1.10447 0.88469 0.22800 0.23418 0.16951 0.75523 0.52042 0.52478 0.42947 0.47035 0.26172 0.18403 0.37501 -0.14983 0.09593 0.07390 0.02484 0.00375 0.00534 0.00957 0.02021 0.01974 1.10451 0.88456 0.22565 0.24752 0.15568 0.75827 0.51994 0.56390 0.40199 0.50176 0.19812 0.17610 0.33955 -0.23713 -0.12980 -0.06669 -0.05771 0.00397 0.00963 0.00928 0.01636 0.01979 0.27377 0.48869 0.06515 -0.02620 0.01229 0.00630 0.00619 1.09544 0.89587 0.30762 0.23520 0.23946 0.84611 0.67678 0.55982 0.56759 0.76780 0.57924 0.33549 0.35947 -0.33953 -0.02955 -0.08117 -0.08720 0.00762 0.00684 0.00921 0.00698 0.00493 1.10437 0.88484 0.22551 0.21389 0.19705 0.73913 0.53203 0.50954 0.47941 0.49710 0.33775 0.29161 0.21351 0.08450 0.03544 0.01992 -0.03082 0.01222 0.01469 0.01431 0.01461 0.00583 0.27202 0.47575 0.03922 -0.00755 0.01237 0.00419 0.00442 0.27236 0.47583 0.02605 -0.01748 0.00562 0.01201 0.00366 0.27235 0.47090 0.02711 0.01728 0.00790 0.00521 0.00868 1.10437 0.88487 0.21321 0.22342 0.20035 0.73749 0.50945 0.52770 0.48485 0.50389 0.28285 0.33213 0.22985 0.07441 -0.02320 0.03532 -0.03717 0.01460 0.01190 0.01272 0.01709 0.00521 0.27202 0.47545 0.02974 -0.00151 0.00488 0.01223 0.00411 0.27221 0.47416 0.04669 0.00852 0.01275 0.00467 0.00383 0.27170 0.47449 0.01184 -0.00195 0.00461 0.00716 0.00948 0.20280 0.39955 0.20755 0.16428 0.03281 0.00123 0.00882 0.25984 0.57996 0.18602 -0.15845 0.00804 0.00142 0.00639 1.13259 0.85429 0.08904 0.18606 0.18010 0.62816 0.23708 0.40989 0.40224 0.29864 0.11957 0.10361 0.10506 0.58557 0.19060 0.12284 0.21031 0.02713 0.02194 0.02797 0.03277 0.01540 1.10431 0.88493 0.20827 0.21521 0.21560 0.72763 0.50581 0.50857 0.51080 0.49213 0.28114 0.35714 0.33653 -0.00965 -0.07196 0.04651 -0.02335 0.01017 0.00842 0.00800 0.00882 0.00926 0.27250 0.48419 0.06478 -0.04755 0.00507 0.00702 0.01081 1.10431 0.88491 0.20140 0.21250 0.22519 0.72973 0.48817 0.50237 0.53192 0.48042 0.28745 0.34824 0.34323 -0.08243 -0.02458 -0.02978 -0.08037 0.00818 0.01025 0.00699 0.00870 0.01111 0.27344 0.48236 0.08737 -0.05975 0.00685 0.00751 0.00863 1.10435 0.88500 0.20767 0.21333 0.21241 0.73227 0.50742 0.50899 0.50438 0.49074 0.23261 0.32084 0.32833 0.02588 0.01957 0.01010 0.00925 0.01443 0.01074 0.00993 0.01214 0.01324 0.27343 0.48236 0.05964 -0.02879 0.00576 0.01110 0.00442 0.27451 0.48686 0.05266 -0.02791 0.00453 0.00608 0.01098 1.10436 0.88496 0.20873 0.21386 0.21006 0.73253 0.50403 0.50806 0.50884 0.49481 0.28891 0.32795 0.24944 -0.05104 -0.04799 -0.01653 0.01597 0.01281 0.01401 0.01062 0.00777 0.01520 0.27464 0.48626 0.08791 0.00913 0.00615 0.01084 0.00458 0.27442 0.48643 0.05666 -0.02914 0.00719 0.00724 0.00716 1.10433 0.88500 0.21485 0.21132 0.20958 0.73427 0.51007 0.50558 0.51101 0.47308 0.32754 0.30295 0.22695 0.17471 0.07649 -0.03481 -0.01858 0.01398 0.01273 0.01052 0.01237 0.00927 0.27338 0.48667 0.06652 0.00888 0.00588 0.01078 0.00450 0.27404 0.48807 0.05513 -0.01748 0.01104 0.00481 0.00582 0.27166 0.48575 0.07027 -0.02070 0.00643 0.01097 0.00540 0.27227 0.48442 0.07256 0.00263 0.00571 0.01094 0.00594 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 C C C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H 0.339693 0.029885 -0.050807 0.158164 -0.330839 0.097544 -0.305217 0.214036 -0.507821 0.239219 0.209158 -0.449532 0.218789 -0.187541 0.230821 -0.245306 0.354756 0.173827 0.035989 -0.396403 0.199558 0.221944 0.190569 -0.345301 0.203085 0.177176 0.222679 -0.017043 0.116787 -0.980849 -0.334292 0.203183 -0.167929 0.193589 -0.373599 0.192079 0.192268 -0.197353 0.120496 0.190045 -0.473220 0.143402 0.178570 0.170226 0.145515 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 71 72 73 74 75 76 77 78 79 80 O O O O O V V V V V -0.350092 -0.342410 -0.323433 -0.309208 -0.275637 0.007747 0.021382 0.035511 0.044496 0.044966 1.403805 1.243015 1.502605 1.243667 1.256088 1.227349 1.249302 0.157811 0.145774 0.121184 8.141667332922D+02 -5.3587 -0.7574 0.4104 5.4274 -121.3067 -118.7925 -133.4517 10.5492 0.0886 0.9315 3.2103 5.7245 -8.9347 10.5492 0.0886 0.9315 -296.0008 177.3660 5.4141 -115.2565 66.0137 3.8935 -96.7894 41.8939 6.9089 -8.0953 -4925.0648 -3370.5017 -711.0712 729.2670 75.3509 718.4468 38.2390 135.4739 12.6157 -1400.9180 -1004.7165 -735.5274 11.1334 26.9509 231.0963 0 -817.9174376 9.592E-9 0.001205 2.3867458,4.2560127,-6.6427585,7.8430542,0.0659089,0.6925644 C01 [X(C19H24B1N1)] -2.108258 -0.2979659 0.1614554 -0.000003343 -0.000001383 0.000002285 0.000000848 -0.000004520 -0.000002393 -0.000000625 0.000007330 -0.000002201 -0.000002953 0.000000696 -0.000007179 0.000003560 -0.000003355 0.000008021 0.000006631 -0.000006859 -0.000004757 -0.000001680 -0.000004074 -0.000001965 -0.000001643 0.000000040 -0.000001867 -0.000004504 0.000005283 0.000001150 -0.000000058 0.000000653 -0.000001353 0.000000617 -0.000002576 -0.000002749 0.000001602 -0.000000095 0.000000102 -0.000000417 0.000000125 0.000001562 -0.000000962 0.000001940 0.000003417 0.000000006 0.000000380 0.000002761 0.000000876 -0.000002731 0.000001419 -0.000000509 -0.000000065 0.000004574 -0.000000793 0.000000247 0.000000834 -0.004409135 0.000486646 0.001683129 -0.000000314 0.000009755 -0.000019228 -0.000000975 -0.000002164 0.000000625 -0.000000523 -0.000001805 0.000000203 0.000000593 -0.000001520 0.000000972 0.000003645 -0.000001366 -0.000013805 0.000003444 0.000000616 -0.000002173 0.000000428 -0.000000953 -0.000000209 -0.000000365 0.000001363 0.000000511 0.006452463 -0.000781430 -0.003073435 0.005039164 0.001781690 0.005184182 -0.007077334 -0.001475068 -0.003774632 -0.000000973 -0.000004559 0.000002900 0.000002199 0.000001377 -0.000000119 -0.000009720 -0.000009154 0.000002375 -0.000001109 0.000000546 -0.000001483 0.000003750 0.000002077 0.000008838 -0.000002366 -0.000001932 -0.000000137 -0.000001697 0.000000144 -0.000002129 0.000002374 0.000001310 -0.000003711 -0.000001435 -0.000000971 0.000001540 -0.000001040 0.000000594 0.000002613 0.000001522 -0.000005919 0.000003116 0.000000081 0.000003128 -0.000000024 -0.000001148 0.000001057 -0.000000886 0.000000876 0.000003244 -0.000000178 0.000000943 0.000002259 -0.000000517 253.02099999999996 AuxInfo=1/0/N:20,24,41,35,38,14,7,12,5,16,9,33,31,2,3,17,6,1,4,30,19;28;29/E:(1,2)(4,5)(12,13);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3;;/rA:45nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHH0H0BCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;;s17;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s31;s33;/rC:.8082,.7378,-.2083;.7315,2.1389,-.0658;-.7635,2.0257,.1829;-.6624,.6231,.0138;-1.9587,2.6274,.4531;-1.7313,-.2138,.0779;-3.0811,1.76,.5467;-2.0755,3.6958,.5891;-2.981,.3938,.3658;-4.0545,2.1866,.7616;-3.8745,-.217,.4407;1.847,2.9226,-.1887;1.8454,4.0016,-.0896;3.0418,2.2151,-.465;3.9631,2.7764,-.5814;3.0848,.8321,-.5917;1.937,.002,-.4543;4.0454,.3735,-.8036;-1.5497,-1.6289,-.1548;-1.7481,-2.4399,1.0529;-2.7983,-2.4443,1.3683;-1.4341,-3.4646,.8448;-1.1317,-2.0399,1.8568;-2.3357,-2.1246,-1.2902;-2.0407,-3.1559,-1.4958;-3.412,-2.0954,-1.0903;-2.1163,-1.514,-2.1671;-.1708,-1.7793,-.6721;.5643,-1.8843,-1.1772;1.9114,-1.6008,-.462;2.8843,-2.4067,-1.4547;3.0357,-1.8956,-2.4124;1.8013,-2.2754,.9947;1.1996,-1.6795,1.6916;3.2239,-2.4519,1.5548;3.6886,-1.4657,1.6915;3.1954,-2.9183,2.5461;4.2462,-2.6444,-.768;4.7778,-1.6914,-.6518;4.8858,-3.2714,-1.3998;4.0991,-3.2857,.6145;3.6515,-4.2828,.5026;5.0889,-3.4349,1.0595;2.4517,-3.389,-1.6876;1.3325,-3.2673,.9306; Gaussian 16 GINC-IRENE4522 PENASFRA cyclo_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 0 253.02099999999996 AuxInfo=1/0/N:20,24,41,35,38,14,7,12,5,16,9,33,31,2,3,17,6,1,4,30,19;28;29/E:(1,2)(4,5)(12,13);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3;;/rA:45nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHH0H0BCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;;s17;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s31;s33;/rC:.8082,.7378,-.2083;.7315,2.1389,-.0658;-.7635,2.0257,.1829;-.6624,.6231,.0138;-1.9587,2.6274,.4531;-1.7313,-.2138,.0779;-3.0811,1.76,.5467;-2.0755,3.6958,.5891;-2.981,.3938,.3658;-4.0545,2.1866,.7616;-3.8745,-.217,.4407;1.847,2.9226,-.1887;1.8454,4.0016,-.0896;3.0418,2.2151,-.465;3.9631,2.7764,-.5814;3.0848,.8321,-.5917;1.937,.002,-.4543;4.0454,.3735,-.8036;-1.5497,-1.6289,-.1548;-1.7481,-2.4399,1.0529;-2.7983,-2.4443,1.3683;-1.4341,-3.4646,.8448;-1.1317,-2.0399,1.8568;-2.3357,-2.1246,-1.2902;-2.0407,-3.1559,-1.4958;-3.412,-2.0954,-1.0903;-2.1163,-1.514,-2.1671;-.1708,-1.7793,-.6721;.5643,-1.8843,-1.1772;1.9114,-1.6008,-.462;2.8843,-2.4067,-1.4547;3.0357,-1.8956,-2.4124;1.8013,-2.2754,.9947;1.1996,-1.6795,1.6916;3.2239,-2.4519,1.5548;3.6886,-1.4657,1.6915;3.1954,-2.9183,2.5461;4.2462,-2.6444,-.768;4.7778,-1.6914,-.6518;4.8858,-3.2714,-1.3998;4.0991,-3.2857,.6145;3.6515,-4.2828,.5026;5.0889,-3.4349,1.0595;2.4517,-3.389,-1.6876;1.3325,-3.2673,.9306; cyclo_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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4104 1.4917 1.3698 1.5198 1.3688 1.4163 1.3652 1.3591 1.4216 1.0833 1.4191 1.4455 1.3818 1.0843 1.0849 1.0835 1.4158 1.0851 1.3894 1.4232 1.0853 1.603 1.4682 1.4672 1.4805 1.0965 1.0917 1.0892 1.0922 1.0952 1.0908 0.898 1.5513 1.6067 1.6091 1.0961 1.5436 1.0983 1.0967 1.539 1.099 1.0987 1.0959 1.5315 1.0973 1.0961 1.531 1.0987 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 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 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.4442 126.6265 142.9293 89.7692 121.0232 149.2076 89.0885 149.4063 121.5048 90.6851 146.0686 123.239 115.8079 123.6354 120.5564 116.0043 119.7694 124.2237 122.5134 118.802 118.6833 120.9104 119.8792 119.2096 124.1068 114.779 121.114 118.6167 122.7779 118.6053 123.1463 117.7647 119.0888 111.6325 121.6566 126.557 113.0423 112.8331 105.8272 112.1806 110.9236 101.1967 111.605 108.838 109.1321 109.0629 109.3413 108.816 108.6664 112.0981 108.9844 108.9575 108.8411 109.2385 115.4792 101.4664 119.66 114.5773 98.5894 106.3386 112.9822 112.926 109.6705 109.9438 109.7945 106.63 107.7099 112.6436 108.3178 110.7793 109.7638 107.0615 108.1872 109.4737 110.7285 111.5402 106.2879 108.8645 109.7901 109.9255 110.271 112.4198 105.9671 108.3436 109.6921 112.4152 108.897 109.944 109.107 109.6969 106.6041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A92 A93 19 19 28 28 29 29 1 1 -1 -2 185.2259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 192.9754 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 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 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 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 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 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 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.8413 -179.0779 -179.104 0.9768 -0.9028 177.9741 179.0243 -2.0987 -1.4539 174.3152 178.6369 -5.5941 -0.8862 179.3989 178.9786 -0.7362 179.9672 0.0998 0.1249 -179.7425 0.838 -178.4126 -179.3323 1.4172 179.4469 -0.3559 -0.2187 179.9785 179.6447 -0.923 -1.698 177.7343 -0.5464 179.8835 179.2629 -0.3072 0.8995 -179.4369 -178.5045 1.159 111.3581 -120.0162 -10.2399 -69.2589 59.3668 169.1431 0.2072 -179.4585 179.7778 0.112 179.5943 -0.4949 -0.2774 179.6334 -0.0837 -179.9495 179.8271 -0.0387 0.9936 -174.5224 -179.1423 5.3417 40.0049 146.9157 -74.1001 -144.8929 -37.982 101.0021 68.9835 -170.6002 -51.9761 -59.9786 60.4377 179.0619 -172.3356 -51.9192 66.7049 171.8788 -67.64 53.4084 -59.0499 61.4313 -177.5203 59.2344 179.7156 -59.236 67.4603 -58.5375 -176.4214 -77.4671 159.761 42.6464 -34.8209 87.9766 -153.77 73.6835 -163.519 -45.2656 -174.4099 -51.6124 66.6409 33.7693 -87.8347 153.6574 -77.4459 160.95 42.4422 175.4933 53.8893 -64.6185 -68.6439 174.8813 52.1321 55.9892 -60.4855 176.7653 171.7252 55.2505 -67.4987 63.6409 -179.4943 -56.9081 -59.7183 57.1466 179.7327 -176.2185 -59.3537 63.2325 60.163 -60.865 -177.3216 -60.7423 178.2298 61.7731 -176.7145 62.2575 -54.1991 -57.413 63.4945 179.9323 64.2683 -174.8242 -58.3864 179.5126 -59.5799 56.8579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00240 0.00267 0.00290 0.00314 0.00397 0.00416 0.00480 0.00536 0.00925 0.01188 0.01353 0.01379 0.01502 0.01534 0.01696 0.01746 0.01900 0.01969 0.02083 0.02136 0.02372 0.02445 0.02503 0.02691 0.02789 0.02909 0.02986 0.03279 0.03342 0.03447 0.03490 0.03712 0.03851 0.03910 0.03936 0.04227 0.04381 0.04522 0.04722 0.04765 0.04823 0.04856 0.05187 0.05568 0.05670 0.05859 0.05902 0.06673 0.06972 0.07252 0.07434 0.07729 0.08622 0.10298 0.10419 0.10624 0.10869 0.11660 0.11782 0.11961 0.12227 0.12320 0.12777 0.12913 0.13497 0.13624 0.14024 0.16107 0.16284 0.17004 0.17407 0.17478 0.17984 0.18201 0.18834 0.18848 0.19370 0.19482 0.20032 0.20839 0.20979 0.21563 0.23762 0.24604 0.24781 0.26535 0.26953 0.27210 0.28331 0.29438 0.31276 0.32329 0.32374 0.32437 0.32472 0.32508 0.32712 0.32887 0.32999 0.33143 0.33244 0.33359 0.33525 0.33733 0.33888 0.34271 0.34459 0.34848 0.35404 0.35646 0.35928 0.36052 0.36168 0.36259 0.36357 0.36507 0.37261 0.38565 0.39615 0.45431 0.46660 0.48033 0.49426 0.51364 0.52072 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 67.17 degrees. 1 2 1 0.00027275 0.00000006 0.00000000 0.00000004 0.00000001 0.00000000 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 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 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 2.66531 2.81895 2.58850 2.87194 2.58664 2.67644 2.57979 2.56828 2.68635 2.04714 2.68180 2.73152 2.61117 2.04906 2.05023 2.04752 2.67546 2.05056 2.62560 2.68942 2.05099 3.02929 2.77455 2.77254 2.79774 2.07212 2.06303 2.05825 2.06398 2.06958 2.06122 1.69703 2.93151 3.03618 3.04085 2.07134 2.91694 2.07552 2.07255 2.90831 2.07679 2.07623 2.07093 2.89406 2.07365 2.07133 2.89324 2.07615 2.07027 1.57855 2.21005 2.49459 1.56677 2.11225 2.60416 1.55489 2.60763 2.12066 1.58275 2.54938 2.15093 2.02123 2.15784 2.10411 2.02466 2.09037 2.16811 2.13826 2.07349 2.07141 2.11028 2.09229 2.08060 2.16607 2.00327 2.11384 2.07025 2.14288 2.07005 2.14931 2.05538 2.07849 1.94835 2.12331 2.20884 1.97296 1.96931 1.84703 1.95792 1.93598 1.76621 1.94787 1.89958 1.90471 1.90351 1.90837 1.89920 1.89659 1.95648 1.90214 1.90167 1.89964 1.90657 2.01549 1.77092 2.08846 1.99975 1.72071 1.85596 1.97191 1.97093 1.91411 1.91888 1.91627 1.86105 1.87989 1.96600 1.89050 1.93346 1.91574 1.86857 1.88822 1.91068 1.93258 1.94674 1.85507 1.90004 1.91620 1.91856 1.92459 1.96210 1.84947 1.89095 1.91449 1.96201 1.90061 1.91888 1.90428 1.91457 1.86059 3.23280 3.36806 0.01468 -3.12550 -3.12595 0.01705 -0.01576 3.10623 3.12456 -0.03663 -0.02537 3.04237 3.11780 -0.09763 -0.01547 3.13110 3.12377 -0.01285 3.14102 0.00174 0.00218 -3.13710 0.01463 -3.11389 -3.12994 0.02474 3.13194 -0.00621 -0.00382 3.14122 3.13539 -0.01611 -0.02964 3.10205 -0.00954 3.13956 3.12873 -0.00536 0.01570 -3.13177 -3.11549 0.02023 1.94357 -2.09468 -0.17872 -1.20880 1.03615 2.95210 0.00362 -3.13214 3.13771 0.00196 3.13451 -0.00864 -0.00484 3.13519 -0.00146 -3.14071 3.13858 -0.00068 0.01734 -3.04599 -3.12662 0.09323 0.69822 2.56416 -1.29329 -2.52886 -0.66291 1.76282 1.20399 -2.97754 -0.90715 -1.04682 1.05484 3.12522 -3.00782 -0.90616 1.16422 2.99985 -1.18054 0.93215 -1.03062 1.07218 -3.09831 1.03383 3.13663 -1.03386 1.17740 -1.02167 -3.07913 -1.35206 2.78835 0.74432 -0.60774 1.53548 -2.68379 1.28602 -2.85394 -0.79003 -3.04403 -0.90081 1.16310 0.58939 -1.53301 2.68183 -1.35169 2.80911 0.74076 3.06294 0.94055 -1.12781 -1.19806 3.05225 0.90988 0.97720 -1.05567 3.08514 2.99717 0.96430 -1.17807 1.11074 -3.13277 -0.99323 -1.04228 0.99740 3.13693 -3.07559 -1.03592 1.10362 1.05004 -1.06229 -3.09485 -1.06015 3.11070 1.07814 -3.08425 1.08660 -0.94595 -1.00205 1.10819 3.14041 1.12169 -3.05126 -1.01903 3.13309 -1.03987 0.99236 -0.00001 -0.00027 -0.00016 0.00004 -0.00001 -0.00007 0.00000 -0.00029 0.00005 0.00000 -0.00000 -0.00008 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00006 -0.00001 0.00001 0.00487 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00246 -0.00778 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00014 -0.00016 -0.00004 -0.00004 0.00008 -0.00007 0.00013 -0.00006 0.00010 -0.00024 0.00014 -0.00003 0.00002 0.00001 0.00001 -0.00027 0.00026 0.00000 -0.00000 -0.00000 -0.00006 0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00007 0.00004 0.00004 0.00012 -0.00011 0.00001 -0.00002 -0.00020 0.00020 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00053 0.00022 -0.00002 -0.00007 -0.00018 0.00002 0.00005 0.00002 -0.00004 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00019 -0.00012 -0.00008 -0.00012 -0.00009 0.00013 0.00007 0.00013 0.00007 0.00013 0.00013 0.00013 0.00013 0.00013 0.00010 0.00007 0.00004 -0.00001 -0.00002 0.00006 0.00005 -0.00012 -0.00007 -0.00010 -0.00006 -0.00003 0.00003 -0.00007 -0.00001 0.00023 0.00021 0.00016 0.00013 0.00008 0.00005 0.00003 -0.00001 -0.00014 -0.00006 -0.00011 -0.00003 0.00022 0.00020 0.00039 0.00019 0.00017 0.00036 0.00003 -0.00006 0.00006 -0.00003 0.00002 0.00006 0.00001 0.00005 -0.00000 -0.00006 0.00004 -0.00001 -0.00009 -0.00009 -0.00003 -0.00004 0.00019 0.00011 0.00007 0.00019 0.00011 0.00007 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00006 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00006 0.00006 0.00006 -0.00007 -0.00007 -0.00007 0.00020 0.00030 0.00024 0.00004 0.00005 0.00007 -0.00008 -0.00008 -0.00008 0.00006 0.00006 0.00006 0.00001 -0.00000 0.00000 0.00010 0.00008 0.00010 -0.00015 -0.00016 -0.00014 0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00067 -0.00067 -0.00068 -0.00057 -0.00067 -0.00058 0.00040 0.00029 0.00037 0.00013 0.00011 0.00013 0.00030 0.00029 0.00031 0.00004 0.00003 0.00004 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 0.00005 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 2.66530 2.81894 2.58850 2.87194 2.58665 2.67645 2.57979 2.56827 2.68636 2.04714 2.68182 2.73148 2.61116 2.04906 2.05023 2.04752 2.67546 2.05056 2.62561 2.68942 2.05099 3.02925 2.77448 2.77257 2.79774 2.07213 2.06304 2.05826 2.06398 2.06958 2.06121 1.69703 2.93151 3.03617 3.04088 2.07135 2.91694 2.07551 2.07255 2.90832 2.07678 2.07622 2.07092 2.89408 2.07365 2.07132 2.89325 2.07614 2.07026 1.57855 2.21002 2.49461 1.56677 2.11227 2.60415 1.55488 2.60766 2.12064 1.58276 2.54937 2.15094 2.02124 2.15785 2.10409 2.02466 2.09038 2.16810 2.13826 2.07347 2.07143 2.11028 2.09226 2.08064 2.16607 2.00327 2.11384 2.07025 2.14287 2.07006 2.14931 2.05539 2.07848 1.94837 2.12336 2.20876 1.97304 1.96930 1.84715 1.95795 1.93592 1.76604 1.94792 1.89959 1.90473 1.90347 1.90835 1.89917 1.89658 1.95645 1.90213 1.90169 1.89965 1.90658 2.01578 1.77103 2.08852 1.99976 1.72074 1.85571 1.97190 1.97094 1.91411 1.91887 1.91626 1.86104 1.87991 1.96597 1.89051 1.93345 1.91576 1.86858 1.88823 1.91068 1.93258 1.94671 1.85509 1.90005 1.91620 1.91855 1.92459 1.96212 1.84949 1.89095 1.91447 1.96202 1.90060 1.91890 1.90427 1.91455 1.86061 3.23278 3.36777 0.01473 -3.12560 -3.12573 0.01712 -0.01581 3.10645 3.12428 -0.03664 -0.02548 3.04219 3.11798 -0.09753 -0.01552 3.13074 3.12397 -0.01297 3.14106 0.00175 0.00193 -3.13738 0.01467 -3.11402 -3.12970 0.02479 3.13219 -0.00588 -0.00393 3.14118 3.13511 -0.01643 -0.02959 3.10205 -0.00945 3.13964 3.12874 -0.00535 0.01563 -3.13185 -3.11553 0.02019 1.94391 -2.09423 -0.17842 -1.20849 1.03656 2.95236 0.00363 -3.13212 3.13773 0.00198 3.13450 -0.00868 -0.00488 3.13513 -0.00146 -3.14070 3.13855 -0.00069 0.01741 -3.04585 -3.12657 0.09336 0.69810 2.56418 -1.29319 -2.52906 -0.66298 1.76284 1.20388 -2.97765 -0.90728 -1.04701 1.05464 3.12501 -3.00777 -0.90612 1.16425 2.99921 -1.18118 0.93151 -1.03113 1.07167 -3.09883 1.03316 3.13596 -1.03454 1.17684 -1.02234 -3.07971 -1.35165 2.78865 0.74469 -0.60761 1.53560 -2.68366 1.28633 -2.85365 -0.78973 -3.04399 -0.90078 1.16315 0.58933 -1.53308 2.68175 -1.35174 2.80904 0.74068 3.06298 0.94057 -1.12778 -1.19810 3.05221 0.90984 0.97716 -1.05571 3.08510 2.99713 0.96426 -1.17811 1.11070 -3.13278 -0.99326 -1.04231 0.99740 3.13691 -3.07565 -1.03594 1.10357 1.05004 -1.06228 -3.09486 -1.06013 3.11073 1.07815 -3.08426 1.08660 -0.94598 -1.00203 1.10819 3.14042 1.12171 -3.05126 -1.01903 3.13310 -1.03986 0.99236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001452 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.562433e-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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4104 1.4917 1.3698 1.5198 1.3688 1.4163 1.3652 1.3591 1.4216 1.0833 1.4191 1.4455 1.3818 1.0843 1.0849 1.0835 1.4158 1.0851 1.3894 1.4232 1.0853 1.603 1.4682 1.4672 1.4805 1.0965 1.0917 1.0892 1.0922 1.0952 1.0908 0.898 1.5513 1.6067 1.6091 1.0961 1.5436 1.0983 1.0967 1.539 1.099 1.0987 1.0959 1.5315 1.0973 1.0961 1.531 1.0987 1.0955 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0049|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0025|-DE/DX = -0.0078|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 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 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.4442 126.6265 142.9293 89.7692 121.0232 149.2076 89.0885 149.4063 121.5048 90.6851 146.0686 123.239 115.8079 123.6354 120.5564 116.0043 119.7694 124.2237 122.5134 118.802 118.6833 120.9104 119.8792 119.2096 124.1068 114.779 121.114 118.6167 122.7779 118.6053 123.1463 117.7647 119.0888 111.6325 121.6566 126.557 113.0423 112.8331 105.8272 112.1806 110.9236 101.1967 111.605 108.838 109.1321 109.0629 109.3413 108.816 108.6664 112.0981 108.9844 108.9575 108.8411 109.2385 115.4792 101.4664 119.66 114.5773 98.5894 106.3386 112.9822 112.926 109.6705 109.9438 109.7945 106.63 107.7099 112.6436 108.3178 110.7793 109.7638 107.0615 108.1872 109.4737 110.7285 111.5402 106.2879 108.8645 109.7901 109.9255 110.271 112.4198 105.9671 108.3436 109.6921 112.4152 108.897 109.944 109.107 109.6969 106.6041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A92 19 28 29 1 -1 185.2259 -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 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 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 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 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 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 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 0.8413 -179.0779 -179.104 0.9768 -0.9028 177.9741 179.0243 -2.0987 -1.4539 174.3152 178.6369 -5.5941 -0.8862 179.3989 178.9786 -0.7362 179.9672 0.0998 0.1249 -179.7425 0.838 -178.4126 -179.3323 1.4172 179.4469 -0.3559 -0.2187 179.9785 179.6447 -0.923 -1.698 177.7343 -0.5464 179.8835 179.2629 -0.3072 0.8995 -179.4369 -178.5045 1.159 111.3581 -120.0162 -10.2399 -69.2589 59.3668 169.1431 0.2072 -179.4585 179.7778 0.112 179.5943 -0.4949 -0.2774 179.6334 -0.0837 -179.9495 179.8271 -0.0387 0.9936 -174.5224 -179.1423 5.3417 40.0049 146.9157 -74.1001 -144.8929 -37.982 101.0021 68.9835 -170.6002 -51.9761 -59.9786 60.4377 179.0619 -172.3356 -51.9192 66.7049 171.8788 -67.64 53.4084 -59.0499 61.4313 -177.5203 59.2344 179.7156 -59.236 67.4603 -58.5375 -176.4214 -77.4671 159.761 42.6464 -34.8209 87.9766 -153.77 73.6835 -163.519 -45.2656 -174.4099 -51.6124 66.6409 33.7693 -87.8347 153.6574 -77.4459 160.95 42.4422 175.4933 53.8893 -64.6185 -68.6439 174.8813 52.1321 55.9892 -60.4855 176.7653 171.7252 55.2505 -67.4987 63.6409 -179.4943 -56.9081 -59.7183 57.1466 179.7327 -176.2185 -59.3537 63.2325 60.163 -60.865 -177.3216 -60.7423 178.2298 61.7731 -176.7145 62.2575 -54.1991 -57.413 63.4945 179.9323 64.2683 -174.8242 -58.3864 179.5126 -59.5799 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.410419 0.000000 2.069226 1.519765 0.000000 1.491723 2.060859 1.416311 0.000000 3.415212 2.783024 1.365168 2.427016 0.000000 2.727006 3.409062 2.441965 1.359076 2.874931 0.000000 4.091623 3.880042 2.360988 2.725136 1.421556 2.436788 0.000000 4.207226 3.275949 2.162304 3.430560 1.083301 3.957897 2.181781 0.000000 3.847870 4.124897 2.759349 2.356339 2.457985 1.419150 1.381772 3.431160 0.000000 5.165816 4.857266 3.345412 3.809192 2.163754 3.409870 1.084318 2.494764 2.126803 0.000000 4.822949 5.198352 3.843814 3.347483 3.429477 2.173736 2.132968 4.309137 1.084935 2.431669 0.000000 2.419266 1.368793 2.785185 3.409699 3.870745 4.765797 5.116510 4.072919 5.478357 6.022696 6.556653 0.000000 3.426663 2.170441 3.284034 4.208810 4.080993 5.530906 5.449784 3.990956 6.043031 6.231218 7.127132 1.083500 0.000000 2.690185 2.345744 3.864672 4.060154 5.100786 5.382998 6.222562 5.430474 6.346776 7.201596 7.387214 1.415793 2.182618 0.000000 3.774710 3.333982 4.846487 5.136783 6.013370 6.465478 7.206007 6.219334 7.402367 8.150710 8.451863 2.157205 2.495523 1.085108 0.000000 2.310641 2.742720 4.102947 3.801641 5.454558 4.973687 6.338434 6.018617 6.156602 7.391664 7.113333 2.462694 3.440022 1.389410 2.133442 0.000000 1.369775 2.484102 3.434253 2.713343 4.784670 3.713010 5.410572 5.552744 5.001345 6.492292 5.884160 2.934065 4.017227 2.473518 3.437777 1.423182 0.000000 3.311621 3.826639 5.179618 4.784816 6.535225 5.873022 7.384647 7.102299 7.123126 8.446684 8.038823 3.421877 4.302657 2.124470 2.414538 1.085337 2.169170 0.000000 3.341254 4.405499 3.753390 2.426358 4.318861 1.445459 3.784398 5.401988 2.531949 4.655288 2.784331 5.679363 6.575213 5.996184 7.069635 5.265618 3.860965 5.977980 0.000000 4.268914 5.326015 4.654906 3.411866 5.107069 2.430308 4.435389 6.161927 3.165796 5.177788 3.136493 6.574482 7.464067 6.849571 7.905655 6.063732 4.670675 6.702772 1.468228 0.000000 5.061450 5.960062 5.052344 3.975622 5.221548 2.789000 4.293150 6.231372 3.015489 4.836483 2.641834 7.266839 8.077064 7.692681 8.762049 7.013410 5.632906 7.713199 2.131578 1.096520 0.000000 4.878258 6.076098 5.570552 4.242128 6.127097 3.353204 5.486184 7.193598 4.184480 6.229776 4.082372 7.254694 8.208071 7.349013 8.373404 6.398933 5.006958 6.890085 2.093474 1.091708 1.782170 0.000000 3.967822 4.962964 4.412091 3.272408 4.943529 2.618897 4.467227 5.949474 3.400922 5.254169 3.584887 6.138701 7.010815 6.396388 7.422851 5.658887 4.350597 6.301152 2.095290 1.089177 1.783187 1.773457 0.000000 4.387223 5.392976 4.676162 3.471315 5.075668 2.426481 4.361204 6.121750 3.082385 5.074545 3.000496 6.646973 7.513509 6.959184 8.012246 6.213829 4.845297 6.869883 1.467164 2.436134 2.717350 2.677138 3.370519 0.000000 4.993541 6.145388 5.594507 4.296497 6.103415 3.350819 5.424086 7.161955 4.117061 6.139552 3.968613 7.332932 8.264969 7.466063 8.489667 6.556936 5.184576 7.069463 2.090753 2.663441 3.046851 2.437602 3.648504 1.092211 0.000000 5.159026 6.012348 5.061564 4.021173 5.176791 2.780254 4.201643 6.176129 2.915850 4.709391 2.467027 7.324700 8.112699 7.786078 8.853591 7.143416 5.780667 7.860747 2.135628 2.735023 2.557923 3.087336 3.726700 1.095174 1.780314 0.000000 4.178598 5.086233 4.458973 3.381959 4.903230 2.622717 4.360626 5.894087 3.286802 5.101854 3.402084 6.269458 7.101671 6.588576 7.607991 5.919320 4.654213 6.587042 2.093683 3.370612 3.718789 3.652661 4.175844 1.090752 1.775425 1.782236 0.000000 2.740382 4.066287 3.944696 2.546403 4.886957 2.334213 4.741597 5.932583 3.701012 5.733082 4.170990 5.139421 6.150085 5.130174 6.152372 4.174343 2.768286 4.735836 1.480501 2.429021 3.392558 2.595634 2.717843 2.277721 2.463784 3.283383 2.467903 0.000000 2.806020 4.177249 4.347499 3.034893 5.420226 3.104096 5.435244 6.420692 4.487764 6.454848 5.010068 5.072351 6.121071 4.842482 5.798993 3.751610 2.442317 4.165948 2.362168 3.260287 4.254457 3.252655 3.479327 2.912115 2.916328 3.982907 2.881470 0.898029 0.000000 2.598233 3.941445 4.552200 3.434705 5.804599 3.935051 6.102301 6.712241 5.347898 7.171798 6.017239 4.532148 5.615150 3.979784 4.835636 2.704232 1.603032 2.927183 3.474904 4.048651 5.122811 4.046505 3.851016 4.358668 4.371122 5.383177 4.374652 2.100364 1.551289 0.000000 3.968917 5.217938 5.969476 4.890427 7.241370 5.334937 7.546778 8.125116 6.749794 8.611552 7.353204 5.575032 6.633965 4.729208 5.365726 3.357850 2.774915 3.082490 4.685710 5.267708 6.345312 5.005566 5.218118 5.230197 4.981901 6.314578 5.129430 3.215527 2.394244 1.606676 0.000000 4.093298 5.205130 6.045336 5.089891 7.322093 5.635090 7.715918 8.148421 7.011494 8.775566 7.662209 5.438129 6.448960 4.548620 5.102924 3.279905 2.939752 2.959161 5.118053 5.932102 6.973567 5.748977 5.967759 5.492119 5.310278 6.584936 5.171973 3.650152 2.762910 2.270440 1.096107 0.000000 3.393131 4.664341 5.073140 3.928613 6.202357 4.191668 6.350085 7.130891 5.512832 7.365823 6.062937 5.331273 6.370139 4.882044 5.716503 3.717683 2.702742 3.909808 3.601262 3.553746 4.617859 3.450281 3.066129 4.728451 4.662538 5.617704 5.091624 2.629358 2.529884 1.609147 2.681354 3.643696 0.000000 3.099431 4.229483 4.456270 3.403599 5.482585 3.652741 5.609424 6.390285 4.851214 6.589232 5.426828 5.013440 5.988724 4.817960 5.714791 3.882807 2.824245 4.305752 3.312213 3.110534 4.083217 3.292392 2.364756 4.646235 4.779030 5.401769 5.090422 2.734066 2.945431 2.269607 3.642298 4.501232 1.096747 0.000000 4.372450 5.469371 6.150565 5.189783 7.339774 5.634168 7.649113 8.173706 6.929115 8.667182 7.524836 5.815567 6.800821 5.088551 5.696010 3.925764 3.422584 3.770881 5.136899 4.997312 6.025082 4.819381 4.385410 6.253795 6.125216 7.152554 6.576477 4.115240 3.854783 2.552366 3.028942 4.010475 1.539010 2.170924 0.000000 4.094119 4.982616 5.855495 5.109770 7.083782 5.791931 7.585837 7.815458 7.049798 8.611659 7.766912 5.117069 6.038303 4.314796 4.820487 3.295135 3.134786 3.120174 5.556617 5.560154 6.568273 5.563677 4.857192 6.754019 6.770621 7.652070 6.970553 4.536515 4.262150 2.795436 3.380977 4.177730 2.168661 2.498179 1.098694 0.000000 5.162590 6.202276 6.760143 5.816929 7.854930 6.138237 8.079466 8.680865 7.339720 9.044628 7.855743 6.588874 7.526850 5.953300 6.542161 4.891181 4.371939 4.772684 5.610129 5.186209 6.126661 4.962318 4.468777 6.777874 6.618927 7.586702 7.238792 4.794258 4.674873 3.526057 4.045327 5.065401 2.182526 2.499536 1.095887 1.755984 0.000000 4.855135 5.977121 6.914488 5.948305 8.233068 6.507926 8.649623 9.055519 7.921399 9.725220 8.561476 6.089577 7.098758 5.015622 5.431319 3.669566 3.526155 3.024719 5.916085 6.268114 7.364004 5.961507 6.014668 6.622955 6.349554 7.684623 6.611856 4.501868 3.781698 2.575589 1.543580 2.174862 3.036537 4.032642 2.545123 2.783752 3.487472 0.000000 4.674989 5.602435 6.724500 5.949456 8.077953 6.714419 8.666631 8.805040 8.098305 9.749170 8.844746 5.485733 6.428452 4.278932 4.542005 3.039389 3.313065 2.196173 6.347302 6.786282 7.876827 6.631082 6.429316 7.155121 7.024877 8.211456 7.060863 4.949335 4.250430 2.874027 2.177447 2.485160 3.451283 4.277275 2.803957 2.593940 3.773054 1.097331 0.000000 5.841259 6.950469 7.904299 6.924478 9.223672 7.437598 9.621597 10.047692 8.856514 10.695364 9.458321 7.004747 7.991006 5.863031 6.172201 4.553570 4.506001 3.787687 6.757526 7.121523 8.209260 6.709462 6.952118 7.312770 6.928172 8.386456 7.259937 5.322070 4.544084 3.537939 2.180926 2.518117 4.029837 5.067433 3.487613 3.774905 4.307259 1.096099 1.751372 0.000000 5.262615 6.421010 7.213912 6.189603 8.466813 6.611869 8.775980 9.320185 7.982973 9.820811 8.545444 6.652775 7.660167 5.704478 6.180346 4.409030 4.077403 3.924651 5.936808 5.924282 6.989259 5.540832 5.518677 6.810394 6.493622 7.793536 7.036093 4.706969 4.203353 2.963648 2.555263 3.496418 2.538639 3.485209 1.531473 2.154211 2.163991 1.531036 2.146085 2.162515 0.000000 5.813455 7.077280 7.706539 6.551106 8.900998 6.761002 9.046838 9.821567 8.116639 10.064957 8.554266 7.460008 8.499583 6.597718 7.148667 5.261240 4.713200 4.851981 5.876104 5.731947 6.762382 5.162369 5.453738 6.611983 6.137197 7.564092 6.932609 4.717719 4.255015 3.339348 2.817598 3.817716 2.773947 3.768625 2.154598 3.057882 2.499183 2.156919 3.052220 2.483029 1.098651 0.000000 6.110977 7.163913 8.052159 7.116157 9.316073 7.606213 9.695350 10.119151 8.959068 10.737485 9.543663 7.244763 8.194044 6.199805 6.522296 4.995066 4.902916 4.366221 6.986313 6.909103 7.955210 6.526629 6.424783 7.897016 7.578898 8.870305 8.125055 5.779609 5.280096 3.971850 3.498360 4.317343 3.486697 4.313691 2.165690 2.497624 2.462229 2.162159 2.462781 2.473094 1.095540 1.759296 0.000000 4.681928 6.012288 6.569257 5.356305 7.760905 5.540393 7.881402 8.710506 6.931134 8.911642 7.390009 6.515313 7.585665 5.766177 6.443610 4.406800 3.644842 4.180665 4.632397 5.103860 6.147627 4.638768 5.217577 4.967438 4.502563 6.034350 4.961078 3.240287 2.467167 2.234177 1.098318 1.759781 2.976187 3.988612 3.462334 4.080123 4.324198 2.149507 3.060257 2.453887 2.832646 2.652379 3.808356 0.000000 4.196811 5.530082 5.741759 4.467189 6.768145 4.408787 6.700820 7.759865 5.685869 7.667712 6.054500 6.311348 7.358053 5.909848 6.762608 4.711029 3.601661 4.860348 3.488519 3.192115 4.234641 2.774898 2.904533 4.437679 4.156708 5.288427 4.956185 2.653761 2.635453 2.247644 2.972953 3.994803 1.098988 1.765758 2.152242 3.062069 2.490409 3.429733 4.105803 4.249359 2.784662 2.567565 3.762428 2.849963 0.000000 0.4484245 0.2521554 0.1811670 1 -817.917437551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 1.78D+02 7.38D+00. AX will form 44 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 1.35D+01 5.10D-01. 135 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 3.47D-01 1.29D-01. 135 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 3.74D-03 8.14D-03. 135 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 3.31D-05 6.68D-04. 135 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 2.33D-07 4.18D-05. 134 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 1.56D-09 2.23D-06. 47 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 9.62D-12 1.83D-07. 3 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 6.48D-14 1.62D-08. 3 vectors produced by pass 9 Test12= 4.10D-14 1.00D-09 XBig12= 4.23D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.03D-15 Solved reduced A of dimension 997 with 138 vectors. Isotropic polarizability for W= 0.000000 291.20 Bohr**3. 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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 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|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88446 0.22368 0.23636 0.17684 0.76087 0.50859 0.52691 0.44977 0.44101 0.15242 0.14310 0.36345 -0.25535 -0.13890 0.00120 0.00016 0.00561 0.01224 0.01018 0.03345 0.01983 1.10448 0.88452 0.21772 0.24048 0.17332 0.76147 0.50463 0.53673 0.44518 0.44979 0.10274 0.14904 0.34720 -0.05051 -0.00672 0.05599 -0.02531 0.00535 0.01192 0.01142 0.03085 0.01982 1.10451 0.88451 0.22592 0.23239 0.17082 0.76457 0.51451 0.52934 0.43766 0.44590 0.12210 0.15974 0.32687 0.08982 -0.05244 0.04501 -0.03031 0.00588 0.01447 0.00921 0.03086 0.01948 1.10444 0.88442 0.22915 0.24021 0.16950 0.76506 0.52075 0.53148 0.43642 0.42831 0.13512 0.14767 0.34175 -0.10514 0.03833 -0.08683 -0.01767 0.00556 0.01403 0.01097 0.02696 0.02134 1.10440 0.88470 0.23204 0.23190 0.17420 0.75186 0.52915 0.52082 0.44366 0.50432 0.17542 0.24241 0.36082 -0.00430 -0.01463 0.08548 0.04990 0.00434 0.01046 0.00492 0.02165 0.01733 1.10442 0.88467 0.24147 0.20217 0.18952 0.74878 0.54261 0.48105 0.47316 0.42593 0.21634 -0.00539 0.37010 -0.07620 -0.03188 0.04795 -0.00578 0.00594 0.01220 0.01248 0.03134 0.03157 1.10444 0.88474 0.22799 0.23450 0.17130 0.75543 0.52075 0.52614 0.43578 0.44090 0.24088 0.17242 0.36344 0.17519 0.05315 -0.06482 0.00520 0.00385 0.00547 0.01067 0.01825 0.01952 0.27110 0.49499 0.02603 -0.03112 0.00435 0.01463 0.00599 1.10440 0.88471 0.22655 0.23575 0.17555 0.75235 0.51612 0.52824 0.44326 0.47058 0.22973 0.17447 0.37136 0.16138 0.06261 0.08169 0.03291 0.00474 0.00653 0.00899 0.01429 0.02162 0.27225 0.49225 0.02045 -0.04877 0.01254 0.00573 0.00633 0.27181 0.49054 0.03853 -0.03514 0.01148 0.00749 0.00614 1.10440 0.88469 0.23153 0.23266 0.17405 0.75131 0.53015 0.51906 0.44368 0.50256 0.17258 0.25723 0.36228 0.06857 0.01102 0.10017 0.04431 0.00437 0.01069 0.00491 0.02252 0.01678 0.27140 0.49568 0.02970 -0.04056 0.00427 0.01470 0.00603 1.10444 0.88473 0.22681 0.23617 0.17062 0.75513 0.51742 0.52814 0.43380 0.44674 0.22322 0.18377 0.36780 0.04515 0.01436 -0.01182 0.00355 0.00435 0.00567 0.00955 0.01645 0.02151 0.27265 0.49421 0.02954 -0.05166 0.01155 0.00684 0.00605 1.10447 0.88469 0.22800 0.23418 0.16951 0.75523 0.52042 0.52478 0.42947 0.47035 0.26172 0.18403 0.37501 -0.14983 0.09593 0.07390 0.02484 0.00375 0.00534 0.00957 0.02021 0.01974 1.10451 0.88456 0.22565 0.24752 0.15568 0.75827 0.51994 0.56390 0.40199 0.50176 0.19812 0.17610 0.33955 -0.23713 -0.12980 -0.06669 -0.05771 0.00397 0.00963 0.00928 0.01636 0.01979 0.27377 0.48869 0.06515 -0.02620 0.01229 0.00630 0.00619 1.09544 0.89587 0.30762 0.23520 0.23946 0.84611 0.67678 0.55982 0.56759 0.76780 0.57924 0.33549 0.35947 -0.33953 -0.02955 -0.08117 -0.08720 0.00762 0.00684 0.00921 0.00698 0.00493 1.10437 0.88484 0.22551 0.21389 0.19705 0.73913 0.53203 0.50954 0.47941 0.49710 0.33775 0.29161 0.21351 0.08450 0.03544 0.01992 -0.03082 0.01222 0.01469 0.01431 0.01461 0.00583 0.27202 0.47575 0.03922 -0.00755 0.01237 0.00419 0.00442 0.27236 0.47583 0.02605 -0.01748 0.00562 0.01201 0.00366 0.27235 0.47090 0.02711 0.01728 0.00790 0.00521 0.00868 1.10437 0.88487 0.21321 0.22342 0.20035 0.73749 0.50945 0.52770 0.48485 0.50389 0.28285 0.33213 0.22985 0.07441 -0.02320 0.03532 -0.03717 0.01460 0.01190 0.01272 0.01709 0.00521 0.27202 0.47545 0.02974 -0.00151 0.00488 0.01223 0.00411 0.27221 0.47416 0.04669 0.00852 0.01275 0.00467 0.00383 0.27170 0.47449 0.01184 -0.00195 0.00461 0.00716 0.00948 0.20280 0.39955 0.20755 0.16428 0.03281 0.00123 0.00882 0.25984 0.57996 0.18602 -0.15845 0.00804 0.00142 0.00639 1.13259 0.85429 0.08904 0.18606 0.18010 0.62816 0.23708 0.40989 0.40224 0.29864 0.11957 0.10361 0.10506 0.58557 0.19060 0.12284 0.21031 0.02713 0.02194 0.02797 0.03277 0.01540 1.10431 0.88493 0.20827 0.21521 0.21560 0.72763 0.50581 0.50857 0.51080 0.49213 0.28114 0.35714 0.33653 -0.00965 -0.07196 0.04651 -0.02335 0.01017 0.00842 0.00800 0.00882 0.00926 0.27250 0.48419 0.06478 -0.04755 0.00507 0.00702 0.01081 1.10431 0.88491 0.20140 0.21250 0.22519 0.72973 0.48817 0.50237 0.53192 0.48042 0.28745 0.34824 0.34323 -0.08243 -0.02458 -0.02978 -0.08037 0.00818 0.01025 0.00699 0.00870 0.01111 0.27344 0.48236 0.08737 -0.05975 0.00685 0.00751 0.00863 1.10435 0.88500 0.20767 0.21333 0.21241 0.73227 0.50742 0.50899 0.50438 0.49074 0.23261 0.32084 0.32833 0.02588 0.01957 0.01009 0.00925 0.01443 0.01074 0.00993 0.01214 0.01324 0.27343 0.48236 0.05964 -0.02879 0.00576 0.01110 0.00442 0.27451 0.48686 0.05266 -0.02791 0.00453 0.00608 0.01098 1.10436 0.88496 0.20873 0.21386 0.21006 0.73253 0.50403 0.50806 0.50884 0.49481 0.28891 0.32795 0.24944 -0.05104 -0.04799 -0.01653 0.01597 0.01281 0.01401 0.01062 0.00777 0.01520 0.27464 0.48626 0.08791 0.00913 0.00615 0.01084 0.00458 0.27442 0.48643 0.05666 -0.02914 0.00719 0.00724 0.00716 1.10433 0.88500 0.21485 0.21132 0.20958 0.73427 0.51007 0.50558 0.51101 0.47308 0.32754 0.30295 0.22695 0.17471 0.07649 -0.03481 -0.01858 0.01398 0.01273 0.01052 0.01237 0.00927 0.27338 0.48667 0.06652 0.00888 0.00588 0.01078 0.00450 0.27404 0.48807 0.05513 -0.01748 0.01104 0.00481 0.00582 0.27166 0.48575 0.07027 -0.02070 0.00643 0.01097 0.00540 0.27227 0.48442 0.07256 0.00263 0.00571 0.01094 0.00594 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 C C C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H 0.339693 0.029884 -0.050807 0.158163 -0.330839 0.097544 -0.305217 0.214037 -0.507821 0.239219 0.209158 -0.449532 0.218789 -0.187541 0.230821 -0.245305 0.354756 0.173827 0.035989 -0.396403 0.199558 0.221944 0.190569 -0.345301 0.203085 0.177176 0.222679 -0.017043 0.116787 -0.980849 -0.334292 0.203183 -0.167929 0.193589 -0.373599 0.192079 0.192268 -0.197353 0.120496 0.190045 -0.473220 0.143402 0.178570 0.170226 0.145515 -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 24 30 31 33 35 38 41 C C C C C C C C C C C C N C C B C C C C C 0.339693 0.029884 -0.050807 0.158163 -0.116803 0.097544 -0.065998 -0.298663 -0.230743 0.043280 -0.071479 0.354756 0.018946 0.215668 0.257640 -0.864061 0.039117 0.171175 0.010748 0.113188 -0.151248 0.00000 380.379 -6.717 302.037 -25.612 5.622 191.177 338.792 4.298 288.253 -22.623 8.229 200.593 -759.0512 -7.4328 -0.0004 -0.0002 -0.0001 5.0789 8.5586 25.9293 66.4798 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -759.0499 25.8805 66.4279 78.5109 94.9477 102.7243 111.5447 143.5748 159.6329 181.7428 203.6892 215.4592 220.2033 243.7529 282.3821 296.0166 306.1075 337.0910 348.9895 373.3964 391.8965 409.0234 455.3893 464.4847 478.3003 493.8726 536.3901 562.3347 584.1043 603.7373 637.8571 652.8983 682.1663 694.1124 741.6623 746.6453 748.6103 756.6742 781.7163 796.7733 820.0591 834.4330 835.0160 866.1967 876.8806 906.8565 918.8819 929.0395 929.3250 934.8801 976.2274 988.1317 997.2746 1000.7577 1007.4249 1031.4602 1048.3387 1057.7953 1063.2817 1068.8417 1087.0158 1091.1536 1111.7320 1116.7077 1145.9733 1154.8731 1166.9273 1183.6178 1189.7413 1199.7206 1206.2273 1227.3468 1236.0322 1248.1542 1251.7107 1267.5495 1291.6662 1303.0287 1317.9834 1320.4225 1332.3779 1362.4177 1366.1136 1381.3943 1384.5813 1409.2809 1437.5886 1447.1372 1450.9248 1467.6378 1472.2478 1475.2434 1486.7740 1490.8937 1492.6458 1495.8041 1497.1610 1501.4334 1504.9939 1507.9326 1519.6805 1521.0155 1654.3725 1668.5862 1690.3208 1754.8629 2243.6659 3007.9033 3013.4788 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