Gaussian 16 GINC-IRENE6031 PENASFRA h_biphenylene ES64L-G16RevC.02 10-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 192.96749999999997 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20;29/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;s19;s19;s19;/rC:.7778,.6908,.1073;.7402,2.0971,.224;-.7804,2.0507,.1733;-.7084,.6427,.0514;-1.9829,2.6975,.2029;-1.7995,-.1595,-.0435;-3.1349,1.8695,.1046;-2.0849,3.7719,.2953;-3.0577,.494,-.011;-4.114,2.3347,.1221;-3.9729,-.0844,-.0791;1.895,2.8234,.3263;1.9293,3.9024,.4186;3.0851,2.0534,.3001;4.0372,2.569,.3719;3.0862,.6698,.1817;1.8931,-.1006,.08;4.0444,.1587,.1641;1.8152,-1.6922,-.0083;-1.6175,-1.5916,-.1441;-1.9284,-2.2878,1.1128;-2.9954,-2.2218,1.3524;-1.6448,-3.3373,1.014;-1.3479,-1.8383,1.9184;-2.2932,-2.1908,-1.3006;-1.9689,-3.229,-1.396;-3.3826,-2.1686,-1.1932;-2.0085,-1.6455,-2.2008;-.1744,-1.8103,-.3923;.6301,-1.9875,-.7501;1.6583,-2.268,1.0428;2.5647,-2.2416,-.7784; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_biphenylene.log nprocshared=128 mem=30GB chk=h_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 h_biphenylene Add virtual bond connecting atoms H30 and H29 Dist= 1.70D+00. Add virtual bond connecting atoms H29 and N20 Dist= 2.80D+00. Add virtual bond connecting atoms H30 and B19 Dist= 2.70D+00. The following ModRedundant input section has been read: B 19 30 F B 29 30 F B 20 29 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 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 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4116 1.488 1.3679 1.5222 1.368 1.4151 1.3657 1.3576 1.422 1.0833 1.4182 1.4471 1.3825 1.0843 1.0847 1.0835 1.4178 1.0851 1.3886 1.4239 1.0861 1.596 1.429 1.2086 1.2069 1.4701 1.4673 1.4805 1.0956 1.0917 1.0899 1.0918 1.095 1.0902 0.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.5007 126.847 142.6522 89.6265 120.8437 149.5286 88.985 149.8232 121.1886 90.8867 145.5283 123.5786 115.8508 123.671 120.4782 116.049 119.2477 124.6934 122.6789 118.7247 118.5963 120.6534 120.0906 119.2559 124.1852 114.7602 121.0544 118.508 122.9137 118.5778 122.9933 118.0989 118.9076 111.6412 122.5664 125.7643 105.9788 115.6759 117.3182 104.2001 95.1479 114.7525 112.4927 113.643 106.2884 112.5256 106.2302 104.8555 111.3745 108.8466 108.9092 109.3039 109.4021 108.9668 108.6867 111.8748 109.0433 108.8626 109.0197 109.3096 119.6885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 20 20 29 29 30 30 1 1 -1 -2 186.6679 estimate D2E/DX2|estimate D2E/DX2 192.7419 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 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 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 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 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.2312 179.952 -179.7523 -0.0315 -0.2488 -179.2103 179.7295 0.768 -0.214 177.9591 179.8131 -2.0137 -0.2432 178.9656 -179.7704 -0.5616 -179.9749 0.18 -0.5255 179.6293 0.2307 179.5252 -179.3044 -0.0099 -179.0581 0.8937 0.0172 179.969 178.6063 -0.3037 -0.1473 -179.0573 0.1449 -179.9287 -179.8084 0.1179 0.3021 -179.8207 179.1454 -0.9775 104.5994 -126.062 -11.2591 -74.2094 55.1292 169.932 -0.3141 179.8078 179.7595 -0.1187 179.6811 -0.0745 -0.1694 -179.925 -0.1906 179.6534 -179.946 -0.102 0.3158 -177.7868 -179.5271 2.3704 30.9915 -83.8927 135.6441 -151.1014 94.0145 -46.4488 -68.1035 54.4003 171.5581 66.963 -172.4597 -53.7776 -62.9508 57.6265 176.3086 -177.1435 -56.5662 62.1159 170.5323 -69.2318 51.8017 -60.1457 60.0902 -178.8763 54.8818 175.1177 -63.8488 64.193 -58.6838 -177.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00296 0.00765 0.00806 0.01083 0.01247 0.01383 0.01488 0.01681 0.01807 0.01896 0.01948 0.01963 0.02009 0.02061 0.02080 0.02092 0.02124 0.02236 0.02271 0.02330 0.02646 0.03610 0.04121 0.04825 0.05594 0.05831 0.05870 0.06003 0.06181 0.06206 0.10224 0.11648 0.11801 0.15038 0.15976 0.15980 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16017 0.16079 0.16316 0.16933 0.22130 0.22161 0.23423 0.23572 0.23745 0.23978 0.24142 0.24246 0.24866 0.24971 0.28290 0.31217 0.34173 0.34251 0.34602 0.34624 0.34686 0.34784 0.34842 0.35267 0.35387 0.35444 0.35485 0.35580 0.35602 0.35754 0.36777 0.38111 0.38827 0.40154 0.40354 0.41794 0.42878 0.46160 0.47037 0.48009 0.49568 0.50304 0.51095 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 -1.52106803e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.66444 2.79978 2.58208 2.88697 2.58699 2.67133 2.58179 2.56229 2.68909 2.04713 2.67972 2.73552 2.61472 2.04905 2.04958 2.04751 2.68064 2.05057 2.62686 2.68838 2.05237 3.02123 2.70049 2.28546 2.28041 2.77840 2.77227 2.79770 2.07088 2.06317 2.05922 2.06352 2.06924 2.06060 1.69723 1.58395 2.22507 2.47416 1.55992 2.10073 2.62252 1.54899 2.62735 2.10680 1.59030 2.52301 2.16976 2.02135 2.16067 2.10116 2.02041 2.06834 2.19424 2.14585 2.06956 2.06777 2.10218 2.10020 2.08081 2.16893 2.00328 2.11097 2.06599 2.14899 2.06820 2.14254 2.06205 2.07859 1.94576 2.11040 2.22649 1.84626 2.01182 2.05286 1.84348 1.65451 1.99449 1.96163 1.98379 1.86047 1.96099 1.86043 1.82339 1.94402 1.89911 1.90105 1.90839 1.91125 1.89948 1.89639 1.95484 1.90389 1.89867 1.90192 1.90747 1.88377 3.29073 3.40697 0.00448 3.14154 -3.13856 -0.00150 -0.00484 -3.12822 3.13860 0.01523 -0.00211 3.10689 3.13715 -0.03704 -0.00470 3.12397 -3.13840 -0.00974 -3.14125 0.00285 -0.00879 3.13531 0.00447 3.13327 -3.12973 -0.00093 -3.12560 0.01544 0.00096 -3.14119 3.11690 -0.00397 -0.00264 -3.12351 0.00275 -3.14013 -3.13831 0.00199 0.00618 -3.13829 3.12535 -0.01913 1.77642 -2.25480 -0.25570 -1.34218 0.90978 2.90888 -0.00653 3.13791 3.13635 -0.00239 3.13649 -0.00067 -0.00269 -3.13985 -0.00318 3.13566 -3.14033 -0.00149 0.00430 -3.10202 -3.13452 0.04235 0.68347 -1.34615 2.50279 -2.49639 1.75717 -0.67707 -1.33984 0.80098 2.84064 1.17928 -2.99890 -0.93057 -1.08449 1.02052 3.08885 -3.07176 -0.96676 1.10158 2.97709 -1.20820 0.90576 -1.05381 1.04408 -3.12514 0.95605 3.05394 -1.11528 1.28186 -0.87916 -2.93731 0.00004 -0.00009 0.00003 0.00002 -0.00002 -0.00007 0.00002 -0.00016 0.00004 0.00000 -0.00002 -0.00012 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00011 -0.00956 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00691 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00008 -0.00013 0.00004 -0.00000 0.00000 0.00000 0.00006 -0.00029 0.00022 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00001 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2.04905 2.04958 2.04751 2.68065 2.05057 2.62686 2.68839 2.05237 3.02120 2.70049 2.28546 2.28042 2.77841 2.77227 2.79770 2.07087 2.06317 2.05923 2.06353 2.06924 2.06060 1.69723 1.58396 2.22509 2.47413 1.55991 2.10071 2.62255 1.54898 2.62739 2.10677 1.59032 2.52296 2.16980 2.02136 2.16068 2.10114 2.02040 2.06830 2.19428 2.14587 2.06955 2.06777 2.10217 2.10020 2.08081 2.16894 2.00328 2.11096 2.06598 2.14899 2.06820 2.14252 2.06206 2.07860 1.94576 2.11042 2.22647 1.84635 2.01185 2.05287 1.84349 1.65439 1.99446 1.96164 1.98377 1.86060 1.96100 1.86043 1.82327 1.94402 1.89910 1.90103 1.90840 1.91127 1.89947 1.89640 1.95486 1.90388 1.89867 1.90191 1.90747 1.88346 3.29092 3.40703 0.00449 3.14155 -3.13852 -0.00146 -0.00485 -3.12831 3.13855 0.01510 -0.00217 3.10679 3.13713 -0.03709 -0.00471 3.12402 -3.13842 -0.00969 -3.14124 0.00286 -0.00878 3.13532 0.00448 3.13334 -3.12975 -0.00090 -3.12566 0.01537 0.00098 -3.14118 3.11693 -0.00398 -0.00271 -3.12361 0.00271 -3.14016 -3.13833 0.00198 0.00623 -3.13825 3.12543 -0.01905 1.77662 -2.25460 -0.25558 -1.34202 0.90994 2.90896 -0.00652 3.13793 3.13635 -0.00239 3.13647 -0.00070 -0.00271 -3.13988 -0.00316 3.13567 -3.14033 -0.00149 0.00433 -3.10195 -3.13448 0.04242 0.68373 -1.34598 2.50296 -2.49616 1.75731 -0.67694 -1.33975 0.80115 2.84074 1.17929 -2.99888 -0.93056 -1.08446 1.02055 3.08887 -3.07159 -0.96658 1.10174 2.97727 -1.20801 0.90595 -1.05363 1.04428 -3.12495 0.95616 3.05406 -1.11516 1.28164 -0.87952 -2.93757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000994 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.372722e-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 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 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.41 1.4816 1.3664 1.5277 1.369 1.4136 1.3662 1.3559 1.423 1.0833 1.418 1.4476 1.3836 1.0843 1.0846 1.0835 1.4185 1.0851 1.3901 1.4226 1.0861 1.5988 1.429 1.2094 1.2067 1.4703 1.467 1.4805 1.0959 1.0918 1.0897 1.092 1.095 1.0904 0.8981 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0096|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0069 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.7538 127.4874 141.7588 89.3769 120.3629 150.2592 88.7506 150.5358 120.7108 91.1175 144.5577 124.3181 115.815 123.7974 120.3876 115.7607 118.5069 125.7204 122.9484 118.5769 118.4747 120.446 120.3324 119.2214 124.2706 114.7795 120.9498 118.3726 123.1279 118.4991 122.7583 118.1469 119.0946 111.4836 120.9171 127.5687 105.7831 115.2685 117.6201 105.6235 94.7967 114.2761 112.3929 113.6628 106.5973 112.3566 106.5948 104.4725 111.3839 108.8109 108.9219 109.3428 109.5066 108.832 108.6553 112.0043 109.0848 108.7856 108.9718 109.2903 107.9323 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006 A62 20 29 30 1 -1 188.5447 -DE/DX|=|-0.0005 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 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 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 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 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 0.2566 179.9969 -179.8261 -0.0858 -0.2774 -179.2336 179.8287 0.8725 -0.1211 178.0115 179.7452 -2.1222 -0.269 178.9903 -179.8173 -0.558 -179.9804 0.1633 -0.5038 179.6398 0.256 179.5232 -179.3202 -0.0531 -179.0839 0.8844 0.0548 -179.9769 178.585 -0.2277 -0.1514 -178.9642 0.1576 -179.9163 -179.8118 0.1142 0.3543 -179.8107 179.0692 -1.0958 101.7814 -129.1904 -14.6504 -76.9015 52.1267 166.6666 -0.3741 179.789 179.6998 -0.137 179.7074 -0.0383 -0.1542 -179.8999 -0.1821 179.6603 -179.9275 -0.0851 0.2462 -177.7324 -179.5947 2.4266 39.1602 -77.1288 143.3991 -143.0323 100.6787 -38.7934 -76.7671 45.8925 162.7566 67.5675 -171.8244 -53.3177 -62.1368 58.4713 176.978 -175.9991 -55.3911 63.1156 170.5747 -69.225 51.8961 -60.3786 59.8216 -179.0572 54.7777 174.978 -63.9009 73.4452 -50.372 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0002|-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 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this 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0.00495 0.01027 0.01817 0.02007 0.27111 0.49487 0.02609 -0.02601 0.00427 0.01474 0.00593 1.10440 0.88472 0.22801 0.23572 0.17355 0.75239 0.51850 0.52907 0.44082 0.47339 0.22382 0.17728 0.37747 0.20312 0.07933 -0.00889 0.03161 0.00398 0.00659 0.00905 0.01488 0.02182 0.27223 0.49211 0.02082 -0.04795 0.01264 0.00597 0.00600 0.27169 0.49069 0.04113 -0.02482 0.01179 0.00718 0.00621 1.10441 0.88471 0.23304 0.23229 0.17210 0.75199 0.53157 0.51960 0.44060 0.49538 0.17205 0.25462 0.36742 0.05410 0.06209 0.12548 0.04621 0.00382 0.01104 0.00445 0.02267 0.01724 0.27141 0.49545 0.02933 -0.03371 0.00424 0.01468 0.00607 1.10445 0.88475 0.22817 0.23592 0.16883 0.75573 0.51982 0.52893 0.43125 0.44579 0.22569 0.17563 0.37426 0.22466 0.05838 -0.00565 0.01340 0.00383 0.00526 0.00964 0.01735 0.02111 0.27264 0.49393 0.02929 -0.04120 0.01214 0.00625 0.00603 1.10447 0.88473 0.22968 0.23364 0.16757 0.75597 0.52323 0.52683 0.42789 0.47021 0.25834 0.17251 0.37175 -0.21692 -0.01910 0.12066 0.01682 0.00391 0.00520 0.00885 0.01944 0.02114 1.10450 0.88467 0.22859 0.24551 0.15465 0.75728 0.52644 0.56075 0.40266 0.50254 0.17360 0.17206 0.33511 -0.28656 -0.31875 0.08784 -0.06939 0.00342 0.00979 0.00920 0.01661 0.02116 0.27294 0.49204 0.03240 -0.06548 0.01189 0.00656 0.00577 1.13235 0.85460 0.11723 0.18812 0.16418 0.62679 0.28919 0.41406 0.37149 0.42430 0.17087 0.14256 0.24629 0.22028 0.01920 0.02369 0.09423 0.00792 0.01759 0.01664 0.01982 0.01142 1.09544 0.89590 0.30741 0.23573 0.23819 0.84582 0.67719 0.56100 0.56603 0.77004 0.58467 0.33959 0.35493 -0.40482 -0.06303 -0.07979 -0.07614 0.00815 0.00638 0.00908 0.00671 0.00510 1.10438 0.88485 0.22545 0.21804 0.19256 0.74028 0.53207 0.51789 0.47162 0.49510 0.33595 0.30471 0.19890 0.10833 0.02744 0.03270 -0.03768 0.01426 0.01403 0.01318 0.01400 0.00563 0.27172 0.47678 0.03801 0.00463 0.01264 0.00434 0.00410 0.27196 0.47616 0.03004 -0.00593 0.00558 0.01243 0.00334 0.27180 0.47111 0.00923 0.00479 0.00746 0.00585 0.00817 1.10436 0.88488 0.21585 0.22033 0.20123 0.73650 0.51464 0.52222 0.48657 0.50945 0.29138 0.31846 0.23020 0.09685 -0.00625 0.02218 -0.03927 0.01520 0.01041 0.01266 0.01625 0.00646 0.27188 0.47534 0.03251 0.00638 0.00525 0.01220 0.00386 0.27206 0.47557 0.04810 0.01073 0.01298 0.00456 0.00378 0.27167 0.47499 0.01192 -0.00497 0.00475 0.00647 0.01010 0.19911 0.39516 0.19439 -0.14475 0.03743 0.00189 0.00543 0.26136 0.57321 0.13403 0.00702 0.00938 0.00249 0.00741 0.26124 0.53794 0.20470 -0.04139 0.00216 0.00379 0.00680 0.25990 0.54301 0.21986 -0.00462 0.00511 0.00407 0.00413 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H H H 0.370039 -0.005919 -0.334953 0.209869 -0.425524 -0.214176 -0.171493 0.208996 -0.480621 0.238181 0.196124 -0.506884 0.212534 -0.427215 0.220907 -0.086804 0.478310 0.243880 -0.572834 0.116434 -0.413679 0.187780 0.206434 0.221582 -0.370585 0.192589 0.172217 0.225068 0.311344 0.005099 0.024761 -0.031461 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.374359 -0.355780 -0.342784 -0.313325 -0.276360 0.006757 0.021360 0.035847 0.045409 0.050326 1.061108 1.191952 1.417592 1.162432 1.252282 1.218613 1.261444 0.143484 0.116925 0.132189 6.197650032764D+02 -5.8192 -0.5238 -0.3344 5.8523 -87.7119 -87.5411 -100.3387 11.0402 1.4236 1.9863 4.1520 4.3228 -8.4748 11.0402 1.4236 1.9863 39.6033 -71.1197 -25.9640 -7.2719 -21.3927 -6.0855 16.4974 -46.4822 -4.1697 -1.4177 -2515.5949 -1887.4848 -293.8209 -128.5706 -36.7452 -116.3995 -48.4591 -58.4492 -81.1141 -739.3000 -548.5811 -409.8997 -13.5034 -12.9581 -44.6967 0 -622.5412493 5.74E-9 0.001908 3.0869325,3.2138872,-6.3008197,8.2080885,1.0583911,1.4767351 C01 [X(C14H16B1N1)] -2.289448 -0.2060635 -0.1315535 0.000001474 -0.000004684 -0.000004464 0.000006573 0.000001859 0.000000204 0.000000676 -0.000000353 0.000006074 0.000000902 0.000008624 0.000002248 -0.000001762 -0.000001440 0.000000768 -0.000009279 -0.000005579 -0.000000304 0.000001611 0.000002185 0.000002640 -0.000000164 0.000000031 0.000004879 0.000000907 -0.000000996 0.000002365 0.000000651 0.000001343 0.000002963 0.000000156 0.000001033 0.000000429 -0.000002541 -0.000001140 0.000004507 0.000001437 -0.000001026 0.000004909 0.000002462 -0.000003954 0.000002106 0.000000459 -0.000000981 0.000002822 0.000006332 -0.000003036 0.000002364 -0.000016632 -0.000003317 -0.000000827 -0.000000201 -0.000001062 -0.000000636 -0.007614342 -0.001603232 -0.006341472 -0.000132202 0.000032073 0.000030629 -0.000003697 -0.000005437 0.000001485 0.000001168 -0.000001132 -0.000003844 -0.000000179 -0.000000953 -0.000004128 0.000000904 -0.000001010 -0.000002258 0.000002993 0.000001291 -0.000003475 -0.000001037 0.000001494 -0.000003831 -0.000000930 0.000002808 -0.000003161 0.000000577 0.000003020 -0.000002302 -0.006038058 0.001285724 0.003507207 0.013792733 0.000306332 0.002804877 0.000002269 -0.000003974 -0.000004747 -0.000003260 -0.000004511 -0.000008027 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20;29/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;s19;s19;s19;/rC:.7624,.7052,.1131;.7371,2.1097,.2342;-.789,2.0706,.175;-.7172,.6644,.0488;-1.9971,2.7082,.1982;-1.7963,-.1498,-.0557;-3.1422,1.8704,.0898;-2.1102,3.7815,.2925;-3.0593,.4944,-.0291;-4.1241,2.3301,.1019;-3.9722,-.0865,-.1043;1.9047,2.816,.3436;1.959,3.8938,.4399;3.0822,2.0254,.3196;4.0415,2.5267,.3975;3.0654,.641,.1959;1.8606,-.1074,.0859;4.0162,.1164,.1809;1.705,-1.6957,-.0105;-1.5776,-1.5772,-.1567;-1.8189,-2.2722,1.1163;-2.879,-2.2434,1.3926;-1.4994,-3.3114,1.0161;-1.2264,-1.7957,1.8969;-2.2869,-2.2037,-1.2777;-1.9373,-3.2331,-1.3807;-3.3709,-2.2132,-1.1234;-2.0582,-1.6583,-2.1938;-.1439,-1.7639,-.4752;.6225,-1.926,-.9145;1.3923,-2.2473,1.0193;2.5167,-2.2983,-.6695; Gaussian 16 GINC-IRENE6031 PENASFRA h_biphenylene ES64L-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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20;29/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;s19;s19;s19;/rC:.7624,.7052,.1131;.7371,2.1097,.2342;-.789,2.0706,.175;-.7172,.6644,.0488;-1.9971,2.7082,.1982;-1.7963,-.1498,-.0557;-3.1422,1.8704,.0898;-2.1102,3.7815,.2925;-3.0593,.4944,-.0291;-4.1242,2.3301,.1019;-3.9722,-.0865,-.1043;1.9047,2.816,.3436;1.959,3.8938,.4399;3.0822,2.0254,.3196;4.0415,2.5267,.3975;3.0654,.641,.1959;1.8606,-.1074,.0859;4.0162,.1164,.1809;1.705,-1.6957,-.0106;-1.5776,-1.5772,-.1567;-1.8189,-2.2722,1.1163;-2.879,-2.2434,1.3926;-1.4994,-3.3114,1.0161;-1.2264,-1.7957,1.8968;-2.2869,-2.2037,-1.2777;-1.9373,-3.2331,-1.3807;-3.3709,-2.2132,-1.1234;-2.0582,-1.6583,-2.1938;-.1439,-1.7639,-.4752;.6225,-1.926,-.9145;1.3923,-2.2473,1.0193;2.5167,-2.2983,-.6695; h_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 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 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.41 1.4816 1.3664 1.5277 1.369 1.4136 1.3662 1.3559 1.423 1.0833 1.418 1.4476 1.3836 1.0843 1.0846 1.0835 1.4185 1.0851 1.3901 1.4226 1.0861 1.5988 1.429 1.2094 1.2067 1.4703 1.467 1.4805 1.0959 1.0918 1.0897 1.092 1.095 1.0904 0.8981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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|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 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.7538 127.4874 141.7588 89.3769 120.3629 150.2592 88.7506 150.5358 120.7108 91.1175 144.5577 124.3181 115.815 123.7974 120.3876 115.7607 118.5069 125.7204 122.9484 118.5769 118.4747 120.446 120.3324 119.2214 124.2706 114.7795 120.9498 118.3726 123.1279 118.4991 122.7583 118.1469 119.0946 111.4836 120.9171 127.5687 105.7831 115.2685 117.6201 105.6235 94.7967 114.2761 112.3929 113.6628 106.5973 112.3566 106.5948 104.4725 111.3839 108.8109 108.9219 109.3428 109.5066 108.832 108.6553 112.0043 109.0848 108.7856 108.9718 109.2903 107.9323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 20 20 29 29 30 30 1 1 -1 -2 188.5447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 195.2049 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 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 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 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 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.2566 179.9969 -179.8261 -0.0858 -0.2774 -179.2336 179.8287 0.8725 -0.1211 178.0115 179.7452 -2.1222 -0.269 178.9903 -179.8173 -0.558 -179.9804 0.1633 -0.5038 179.6398 0.256 179.5232 -179.3202 -0.0531 -179.0839 0.8844 0.0548 -179.9769 178.585 -0.2277 -0.1514 -178.9642 0.1576 -179.9163 -179.8118 0.1142 0.3543 -179.8107 179.0692 -1.0958 101.7814 -129.1904 -14.6504 -76.9015 52.1267 166.6666 -0.3741 179.789 179.6998 -0.137 179.7074 -0.0383 -0.1542 -179.8999 -0.1821 179.6603 -179.9275 -0.0851 0.2462 -177.7324 -179.5947 2.4266 39.1602 -77.1288 143.3991 -143.0323 100.6787 -38.7934 -76.7671 45.8925 162.7566 67.5675 -171.8244 -53.3177 -62.1368 58.4713 176.978 -175.9991 -55.3911 63.1156 170.5747 -69.225 51.8961 -60.3786 59.8216 -179.0572 54.7777 174.978 -63.9009 73.4452 -50.372 -168.2954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00206 0.00253 0.00285 0.00311 0.00402 0.00950 0.01039 0.01394 0.01434 0.01624 0.01777 0.01897 0.01946 0.02016 0.02117 0.02411 0.02445 0.02507 0.02717 0.02819 0.02910 0.03192 0.03396 0.03808 0.04174 0.04719 0.04772 0.04795 0.04853 0.05131 0.06550 0.07469 0.09284 0.10635 0.10827 0.11360 0.11890 0.12179 0.12324 0.12358 0.12873 0.13022 0.13519 0.13879 0.15752 0.16970 0.17277 0.17434 0.18019 0.18218 0.18820 0.18894 0.19403 0.19477 0.21353 0.21763 0.22050 0.23165 0.24733 0.26477 0.29761 0.31419 0.32535 0.32941 0.33508 0.33897 0.34307 0.34483 0.34784 0.35408 0.35572 0.35639 0.36033 0.36176 0.36263 0.36360 0.36505 0.37200 0.38411 0.39065 0.45344 0.46795 0.48186 0.50024 0.51435 0.52184 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= 71.11 degrees. 1 2 1 0.00050873 0.00000013 0.00000000 0.00000008 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 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 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 2.66444 2.79978 2.58208 2.88697 2.58699 2.67133 2.58179 2.56229 2.68909 2.04713 2.67972 2.73552 2.61472 2.04905 2.04958 2.04751 2.68064 2.05057 2.62686 2.68838 2.05237 3.02123 2.70049 2.28546 2.28041 2.77840 2.77227 2.79770 2.07088 2.06317 2.05922 2.06352 2.06924 2.06060 1.69723 1.58395 2.22507 2.47416 1.55992 2.10073 2.62252 1.54899 2.62735 2.10680 1.59030 2.52301 2.16976 2.02135 2.16067 2.10116 2.02041 2.06834 2.19424 2.14585 2.06956 2.06777 2.10218 2.10020 2.08081 2.16893 2.00328 2.11097 2.06599 2.14899 2.06820 2.14254 2.06205 2.07859 1.94576 2.11040 2.22649 1.84626 2.01182 2.05286 1.84348 1.65451 1.99449 1.96163 1.98379 1.86047 1.96099 1.86043 1.82339 1.94402 1.89911 1.90105 1.90839 1.91125 1.89948 1.89639 1.95484 1.90389 1.89867 1.90192 1.90747 1.88377 3.29073 3.40697 0.00448 3.14154 -3.13856 -0.00150 -0.00484 -3.12822 3.13860 0.01523 -0.00211 3.10689 3.13715 -0.03704 -0.00470 3.12397 -3.13840 -0.00974 -3.14125 0.00285 -0.00879 3.13531 0.00447 3.13327 -3.12973 -0.00093 -3.12560 0.01544 0.00096 -3.14119 3.11690 -0.00397 -0.00264 -3.12351 0.00275 -3.14013 -3.13831 0.00199 0.00618 -3.13829 3.12535 -0.01913 1.77642 -2.25480 -0.25570 -1.34218 0.90978 2.90888 -0.00653 3.13791 3.13635 -0.00239 3.13649 -0.00067 -0.00269 -3.13985 -0.00318 3.13566 -3.14033 -0.00149 0.00430 -3.10202 -3.13452 0.04235 0.68347 -1.34615 2.50279 -2.49639 1.75717 -0.67707 -1.33984 0.80098 2.84064 1.17928 -2.99890 -0.93057 -1.08449 1.02052 3.08885 -3.07176 -0.96676 1.10158 2.97709 -1.20820 0.90576 -1.05381 1.04408 -3.12514 0.95605 3.05394 -1.11528 1.28186 -0.87916 -2.93731 0.00004 -0.00009 0.00003 0.00002 -0.00002 -0.00007 0.00002 -0.00016 0.00004 0.00000 -0.00002 -0.00012 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00011 -0.00956 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00691 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00008 -0.00013 0.00004 -0.00000 0.00000 0.00000 0.00006 -0.00029 0.00022 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00002 -0.00002 -0.00008 0.00018 -0.00011 0.00050 -0.00018 0.00004 0.00018 -0.00054 0.00003 0.00012 -0.00004 -0.00010 -0.00005 -0.00029 0.00037 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00058 -0.00052 -0.00020 -0.00028 -0.00021 -0.00026 -0.00019 0.00030 0.00023 0.00027 0.00020 0.00033 0.00035 0.00037 0.00039 0.00030 0.00020 0.00018 0.00008 -0.00002 -0.00007 0.00012 0.00006 -0.00028 -0.00023 -0.00023 -0.00018 0.00002 0.00010 -0.00009 -0.00002 0.00044 0.00046 0.00035 0.00037 0.00016 0.00007 0.00009 -0.00001 -0.00027 -0.00009 -0.00029 -0.00012 0.00029 0.00028 0.00064 0.00031 0.00030 0.00066 0.00002 -0.00015 0.00012 -0.00006 0.00005 0.00015 0.00000 0.00010 0.00001 -0.00014 0.00010 -0.00005 -0.00023 -0.00026 -0.00008 -0.00011 0.00057 0.00012 0.00025 0.00060 0.00014 0.00027 0.00018 0.00032 0.00021 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00016 -0.00016 -0.00016 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 0.00024 0.00029 0.00027 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00007 0.00014 0.00003 0.00002 0.00001 -0.00017 -0.00005 0.00005 -0.00007 0.00022 0.00000 0.00008 -0.00029 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00035 0.00030 0.00018 0.00003 -0.00017 0.00035 0.00014 -0.00004 0.00005 -0.00044 -0.00036 -0.00020 -0.00035 0.00031 0.00016 -0.00003 -0.00016 0.00032 0.00020 0.00006 0.00002 -0.00036 -0.00039 0.00003 -0.00003 0.00010 0.00004 0.00016 0.00011 0.00001 -0.00003 -0.00017 -0.00025 -0.00008 -0.00015 -0.00004 -0.00003 0.00001 0.00001 0.00005 0.00006 0.00013 0.00014 0.00084 0.00083 0.00058 0.00076 0.00075 0.00050 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00011 -0.00008 -0.00014 0.00004 0.00008 -0.00002 0.00001 0.00010 0.00026 0.00007 0.00023 0.00023 0.00011 0.00012 0.00006 -0.00007 -0.00005 0.00024 0.00035 0.00025 0.00008 0.00007 0.00007 0.00013 0.00012 0.00012 0.00042 0.00042 0.00041 0.00025 0.00028 0.00027 0.00027 0.00029 0.00028 0.00020 0.00023 0.00022 -0.00066 -0.00101 -0.00081 0.00001 -0.00005 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00003 -0.00008 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00007 0.00014 0.00003 0.00002 0.00001 -0.00017 -0.00005 0.00005 -0.00007 0.00022 0.00000 0.00008 -0.00029 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00035 0.00030 0.00018 0.00003 -0.00017 0.00035 0.00014 -0.00004 0.00005 -0.00044 -0.00036 -0.00020 -0.00035 0.00031 0.00016 -0.00003 -0.00016 0.00032 0.00020 0.00006 0.00002 -0.00036 -0.00039 0.00003 -0.00003 0.00010 0.00004 0.00016 0.00011 0.00001 -0.00003 -0.00017 -0.00025 -0.00008 -0.00015 -0.00004 -0.00003 0.00001 0.00001 0.00005 0.00006 0.00013 0.00014 0.00084 0.00083 0.00058 0.00076 0.00075 0.00050 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00011 -0.00008 -0.00014 0.00004 0.00008 -0.00002 0.00001 0.00010 0.00026 0.00007 0.00023 0.00023 0.00011 0.00012 0.00006 -0.00007 -0.00005 0.00024 0.00035 0.00025 0.00008 0.00007 0.00007 0.00013 0.00012 0.00012 0.00042 0.00042 0.00041 0.00025 0.00028 0.00027 0.00027 0.00029 0.00028 0.00020 0.00023 0.00022 -0.00066 -0.00101 -0.00081 2.66445 2.79974 2.58206 2.88701 2.58698 2.67132 2.58180 2.56228 2.68910 2.04713 2.67971 2.73550 2.61472 2.04905 2.04958 2.04751 2.68065 2.05057 2.62685 2.68840 2.05237 3.02119 2.70049 2.28546 2.28043 2.77840 2.77228 2.79770 2.07087 2.06317 2.05923 2.06353 2.06925 2.06060 1.69723 1.58396 2.22509 2.47414 1.55990 2.10072 2.62254 1.54897 2.62741 2.10676 1.59033 2.52293 2.16981 2.02136 2.16069 2.10114 2.02039 2.06831 2.19427 2.14587 2.06954 2.06777 2.10216 2.10019 2.08082 2.16894 2.00328 2.11096 2.06598 2.14899 2.06821 2.14252 2.06206 2.07860 1.94576 2.11046 2.22643 1.84640 2.01185 2.05287 1.84349 1.65435 1.99445 1.96168 1.98372 1.86069 1.96100 1.86051 1.82310 1.94402 1.89910 1.90103 1.90839 1.91127 1.89948 1.89640 1.95485 1.90387 1.89868 1.90191 1.90747 1.88343 3.29103 3.40715 0.00451 3.14137 -3.13821 -0.00135 -0.00488 -3.12817 3.13816 0.01487 -0.00231 3.10654 3.13746 -0.03688 -0.00473 3.12381 -3.13808 -0.00954 -3.14119 0.00287 -0.00915 3.13491 0.00450 3.13324 -3.12963 -0.00088 -3.12545 0.01555 0.00097 -3.14122 3.11672 -0.00422 -0.00272 -3.12366 0.00272 -3.14017 -3.13830 0.00200 0.00623 -3.13822 3.12548 -0.01898 1.77726 -2.25397 -0.25512 -1.34143 0.91053 2.90938 -0.00653 3.13790 3.13635 -0.00240 3.13644 -0.00077 -0.00277 -3.13999 -0.00314 3.13574 -3.14035 -0.00147 0.00440 -3.10175 -3.13445 0.04258 0.68371 -1.34605 2.50291 -2.49633 1.75710 -0.67713 -1.33960 0.80133 2.84089 1.17936 -2.99883 -0.93050 -1.08436 1.02064 3.08896 -3.07134 -0.96634 1.10198 2.97734 -1.20793 0.90602 -1.05354 1.04438 -3.12486 0.95625 3.05417 -1.11507 1.28120 -0.88017 -2.93812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002466 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.441412e-08 0.000000 1.409962 0.000000 2.067623 1.527718 0.000000 1.481581 2.058649 1.413608 0.000000 3.410909 2.799108 1.366225 2.416095 0.000000 2.703117 3.406992 2.449084 1.355906 2.876310 0.000000 4.074844 3.889298 2.363206 2.708630 1.423007 2.431833 0.000000 4.212835 3.302323 2.164869 3.422845 1.083296 3.959129 2.181294 0.000000 3.830219 4.134153 2.771351 2.349602 2.466005 1.418046 1.383649 3.436433 0.000000 5.149687 4.868018 3.346038 3.792715 2.162592 3.404920 1.084308 2.489718 2.126219 0.000000 4.805261 5.207183 3.855312 3.343987 3.435547 2.177299 2.134494 4.311062 1.084594 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6.315450 4.471384 5.171499 3.112821 2.408555 2.966917 1.206738 4.188857 4.689021 5.776519 4.471719 4.566079 4.842838 4.606247 5.905686 4.864393 2.720720 1.945964 2.029522 0.000000 0.8185858 0.4773772 0.3211196 1 -622.541249324 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.27D-14 1.01D-09 XBig12= 1.56D+02 7.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.27D-14 1.01D-09 XBig12= 1.37D+01 5.25D-01. 96 vectors produced by pass 2 Test12= 2.27D-14 1.01D-09 XBig12= 3.33D-01 1.30D-01. 96 vectors produced by pass 3 Test12= 2.27D-14 1.01D-09 XBig12= 3.03D-03 9.40D-03. 96 vectors produced by pass 4 Test12= 2.27D-14 1.01D-09 XBig12= 2.92D-05 8.60D-04. 96 vectors produced by pass 5 Test12= 2.27D-14 1.01D-09 XBig12= 2.16D-07 5.37D-05. 96 vectors produced by pass 6 Test12= 2.27D-14 1.01D-09 XBig12= 1.40D-09 3.50D-06. 44 vectors produced by pass 7 Test12= 2.27D-14 1.01D-09 XBig12= 9.14D-12 2.78D-07. 3 vectors produced by pass 8 Test12= 2.27D-14 1.01D-09 XBig12= 6.35D-14 2.24D-08. 3 vectors produced by pass 9 Test12= 2.27D-14 1.01D-09 XBig12= 4.06D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 722 with 99 vectors. Isotropic polarizability for W= 0.000000 227.32 Bohr**3. 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88449 0.22459 0.23903 0.17641 0.76240 0.50896 0.52894 0.45177 0.42383 0.17067 0.13799 0.36616 -0.22074 -0.17866 -0.08264 0.05036 0.00506 0.01182 0.01034 0.03486 0.01991 1.10449 0.88456 0.21882 0.23849 0.17299 0.76231 0.50545 0.53600 0.44480 0.44414 0.09109 0.15709 0.35477 -0.00168 -0.11037 0.15247 -0.02863 0.00505 0.01222 0.01067 0.03161 0.01958 1.10451 0.88453 0.22579 0.23391 0.16837 0.76509 0.51545 0.53135 0.43496 0.44780 0.11058 0.15598 0.34207 0.17153 -0.11790 0.28213 -0.00092 0.00494 0.01426 0.00904 0.03178 0.01971 1.10442 0.88440 0.23290 0.24103 0.16827 0.76568 0.52477 0.53271 0.43477 0.41614 0.13611 0.14854 0.33459 -0.26526 0.00491 0.07661 -0.03003 0.00532 0.01482 0.01062 0.02739 0.02141 1.10441 0.88470 0.23315 0.23246 0.17168 0.75194 0.53087 0.52138 0.44010 0.50889 0.17114 0.24848 0.36522 0.04031 0.00972 0.11147 0.04089 0.00381 0.01073 0.00441 0.02210 0.01768 1.10441 0.88468 0.24370 0.20125 0.18932 0.74836 0.54625 0.48019 0.47391 0.42177 0.19558 -0.02617 0.38629 -0.01099 0.11337 0.18196 -0.01284 0.00542 0.01217 0.01139 0.03198 0.03218 1.10444 0.88476 0.22949 0.23428 0.16952 0.75546 0.52295 0.52586 0.43335 0.43940 0.23595 0.17164 0.36704 0.10417 0.03815 -0.10095 -0.00146 0.00398 0.00495 0.01027 0.01817 0.02007 0.27111 0.49487 0.02609 -0.02601 0.00427 0.01474 0.00593 1.10440 0.88472 0.22801 0.23572 0.17355 0.75239 0.51850 0.52907 0.44082 0.47339 0.22382 0.17728 0.37747 0.20312 0.07933 -0.00889 0.03161 0.00398 0.00659 0.00905 0.01488 0.02182 0.27223 0.49211 0.02082 -0.04795 0.01264 0.00597 0.00600 0.27169 0.49069 0.04113 -0.02482 0.01179 0.00718 0.00621 1.10441 0.88471 0.23304 0.23229 0.17210 0.75199 0.53157 0.51960 0.44060 0.49538 0.17205 0.25462 0.36742 0.05410 0.06209 0.12548 0.04621 0.00382 0.01104 0.00445 0.02267 0.01724 0.27141 0.49545 0.02933 -0.03371 0.00424 0.01468 0.00607 1.10445 0.88475 0.22817 0.23592 0.16883 0.75573 0.51982 0.52893 0.43125 0.44579 0.22569 0.17563 0.37426 0.22466 0.05838 -0.00565 0.01340 0.00383 0.00526 0.00964 0.01735 0.02111 0.27264 0.49393 0.02929 -0.04120 0.01214 0.00625 0.00603 1.10447 0.88473 0.22968 0.23364 0.16757 0.75597 0.52323 0.52683 0.42789 0.47021 0.25834 0.17251 0.37175 -0.21692 -0.01910 0.12066 0.01682 0.00391 0.00520 0.00885 0.01944 0.02114 1.10450 0.88467 0.22859 0.24551 0.15465 0.75728 0.52644 0.56075 0.40266 0.50254 0.17360 0.17206 0.33511 -0.28656 -0.31875 0.08784 -0.06939 0.00342 0.00979 0.00920 0.01661 0.02116 0.27294 0.49204 0.03240 -0.06548 0.01189 0.00656 0.00577 1.13235 0.85460 0.11724 0.18812 0.16418 0.62679 0.28919 0.41406 0.37149 0.42430 0.17087 0.14256 0.24629 0.22028 0.01920 0.02369 0.09423 0.00792 0.01759 0.01664 0.01982 0.01142 1.09544 0.89590 0.30741 0.23573 0.23819 0.84582 0.67719 0.56100 0.56603 0.77004 0.58467 0.33959 0.35493 -0.40482 -0.06303 -0.07979 -0.07614 0.00815 0.00638 0.00908 0.00671 0.00510 1.10438 0.88485 0.22545 0.21804 0.19256 0.74028 0.53207 0.51789 0.47162 0.49510 0.33595 0.30471 0.19890 0.10833 0.02744 0.03270 -0.03768 0.01426 0.01403 0.01318 0.01400 0.00563 0.27172 0.47678 0.03801 0.00463 0.01264 0.00434 0.00410 0.27196 0.47616 0.03004 -0.00593 0.00558 0.01243 0.00334 0.27180 0.47111 0.00923 0.00479 0.00746 0.00585 0.00817 1.10436 0.88488 0.21585 0.22033 0.20123 0.73650 0.51464 0.52222 0.48657 0.50945 0.29138 0.31846 0.23020 0.09685 -0.00625 0.02218 -0.03927 0.01520 0.01041 0.01266 0.01625 0.00646 0.27188 0.47534 0.03251 0.00638 0.00525 0.01220 0.00386 0.27206 0.47557 0.04810 0.01073 0.01298 0.00456 0.00378 0.27167 0.47499 0.01192 -0.00497 0.00475 0.00647 0.01010 0.19911 0.39516 0.19439 -0.14475 0.03743 0.00189 0.00543 0.26136 0.57321 0.13403 0.00702 0.00938 0.00249 0.00741 0.26124 0.53794 0.20470 -0.04139 0.00216 0.00379 0.00680 0.25990 0.54301 0.21986 -0.00462 0.00511 0.00407 0.00413 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H H H 0.370039 -0.005919 -0.334953 0.209869 -0.425524 -0.214176 -0.171493 0.208996 -0.480621 0.238181 0.196124 -0.506884 0.212534 -0.427215 0.220907 -0.086804 0.478310 0.243880 -0.572834 0.116434 -0.413679 0.187780 0.206434 0.221582 -0.370585 0.192589 0.172217 0.225068 0.311344 0.005099 0.024761 -0.031461 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 C C C C C C C C C C C C B N C C 0.370039 -0.005919 -0.334953 0.209869 -0.216528 -0.214176 0.066688 -0.284497 -0.294350 -0.206308 0.157076 0.478310 -0.574435 0.427778 0.202117 0.219289 -0.00000 313.144 4.906 239.524 5.201 9.086 129.299 279.734 0.582 229.222 3.290 8.079 138.442 -853.1581 -15.4114 -0.0005 -0.0005 0.0003 3.5222 8.5077 40.5117 81.3060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -853.1497 39.3389 81.2702 112.6281 138.5061 149.3544 201.3584 209.1372 215.3799 240.1632 286.1876 293.6536 332.9363 354.9972 386.3172 454.8038 463.2503 475.1565 512.8141 559.2571 576.9766 606.0983 625.9427 639.7933 654.1246 729.9277 745.9678 759.8952 780.4877 785.4534 804.1931 826.6845 880.4152 906.9244 928.3484 940.4900 969.2587 993.7303 996.8069 1003.3195 1008.6122 1046.8464 1063.7016 1065.5045 1099.3219 1138.4016 1152.6050 1170.3058 1180.2511 1184.0934 1190.9007 1198.8122 1212.1643 1232.3251 1249.2360 1257.7623 1280.4089 1308.6858 1353.7916 1411.5534 1440.4276 1446.7306 1475.0234 1483.0940 1493.4919 1496.3240 1498.8617 1502.8773 1519.1389 1519.5822 1579.0255 1655.5456 1667.5063 1697.1768 1765.8407 2314.3673 2487.5972 2529.5123 3032.7287 3042.1627 3120.5495 3120.7377 3153.8996 3160.5804 3172.9701 3189.2059 3192.0234 3204.0922 3211.2237 3216.2454 1.0958 2.9566 4.9675 2.8483 3.1016 3.2774 2.6039 1.9421 1.0841 1.4090 2.3524 3.4388 3.0536 4.2062 3.9689 2.9927 4.1820 3.3477 2.8864 3.2071 2.8583 4.9276 2.3149 3.3928 5.1188 2.5911 3.9715 1.6569 1.6278 1.4494 3.0753 3.6424 2.0940 3.1070 1.3822 1.4239 2.4460 1.3243 1.4783 1.3485 4.9188 2.3163 1.6330 1.8323 1.2278 1.3283 1.8200 2.2178 1.6642 1.2779 1.7209 1.5364 2.1186 1.8072 2.1872 2.5030 1.3341 2.5273 2.1125 2.3510 2.6135 1.1676 1.1970 1.0449 1.1300 1.9673 1.6028 1.1783 1.2389 6.3155 1.0688 7.5281 7.7105 9.0510 9.7905 1.0277 1.0582 1.1152 1.0393 1.0366 1.0979 1.1012 1.1048 1.1044 1.0871 1.0869 1.0925 1.0932 1.0957 1.0963 0.4699 0.0027 0.0193 0.0213 0.0351 0.0431 0.0622 0.0500 0.0296 0.0479 0.1135 0.1747 0.1994 0.3123 0.3490 0.3647 0.5288 0.4453 0.4472 0.5910 0.5606 1.0665 0.5344 0.8183 1.2905 0.8134 1.3021 0.5637 0.5842 0.5268 1.1718 1.4666 0.9563 1.5057 0.7018 0.7421 1.3539 0.7705 0.8655 0.7998 2.9482 1.4956 1.0886 1.2256 0.8742 1.0142 1.4245 1.7897 1.3659 1.0556 1.4380 1.3009 1.8341 1.6170 2.0111 2.3330 1.2886 2.5502 2.2811 2.7599 3.1949 1.4398 1.5344 1.3541 1.4850 2.5952 2.1216 1.5680 1.6846 8.5922 1.5701 12.1568 12.6319 15.3603 17.9869 3.2432 3.8582 4.2042 5.6321 5.6525 6.2991 6.3189 6.4749 6.5000 6.4486 6.5134 6.5586 6.6125 6.6571 6.6813 3001.7184 1.8308 4.6025 1.5481 5.9712 0.2799 1.1333 2.2158 0.1816 0.0259 1.3198 0.8957 2.4120 0.9628 2.2593 10.6060 0.0763 1.1495 26.9724 2.6126 12.6348 2.3618 3.5597 14.7360 0.0253 12.9840 8.9726 45.7215 9.8690 86.3271 4.8481 4.1682 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