Gaussian 16 GINC-IRENE5324 PENASFRA f_biphenylene ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 230.96430639999994 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/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/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHFF/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;/rC:1.8946,2.4778,-.1777;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5413,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;1.051,6.1892,2.8433;.0727,6.6803,2.7173;1.1796,5.9602,3.903;1.8368,6.889,2.5543;.3309,3.891,2.616;.6252,3.6638,3.6433;-.7333,4.1716,2.6063;.4414,2.985,2.0215;3.1738,2.2647,2.7513;1.9818,.037,2.8016; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_biphenylene.log nprocshared=128 mem=30GB chk=f_biphenylene.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_biphenylene Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28 1.4177 1.5127 1.3785 1.5051 1.3633 1.4118 1.3674 1.3834 1.411 1.0827 1.4244 1.3955 1.3837 1.0848 1.0826 1.0837 1.4179 1.0845 1.3799 1.4319 1.0856 1.5693 1.46 1.46 1.4484 1.4544 1.1019 1.0918 1.0912 1.0925 1.1006 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.6633 123.4715 146.8605 90.0724 122.6579 147.2554 90.1939 146.2343 123.5306 89.9929 147.6756 122.3312 114.7275 123.7477 121.5248 114.2371 122.8319 122.9301 122.4525 119.2382 118.2969 122.593 119.3398 118.0581 123.4243 115.4684 121.1074 119.1503 121.6334 119.2153 123.4929 118.0704 118.4162 113.1953 126.096 120.5176 119.3815 120.7027 119.8584 118.2574 116.1487 112.8886 113.0234 108.488 110.448 108.0033 108.8564 107.8658 109.7349 111.4899 110.7447 108.7666 108.2355 107.7782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 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 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00642 0.01028 0.01091 0.01450 0.01600 0.01692 0.01820 0.01847 0.01930 0.01978 0.02014 0.02054 0.02083 0.02109 0.02119 0.02232 0.02260 0.02299 0.02312 0.02926 0.05990 0.07198 0.07351 0.07485 0.07692 0.07721 0.15817 0.15921 0.15990 0.15996 0.15999 0.16000 0.16000 0.16003 0.16005 0.16016 0.16062 0.16102 0.20641 0.21741 0.22045 0.22089 0.22900 0.23474 0.23587 0.24105 0.24705 0.24901 0.25034 0.25286 0.26785 0.28591 0.31420 0.33454 0.33666 0.34287 0.34582 0.34635 0.34697 0.35004 0.35323 0.35425 0.35449 0.35553 0.35673 0.35689 0.36374 0.36905 0.37695 0.38653 0.39199 0.40197 0.41451 0.42862 0.43171 0.45784 0.46999 0.47231 0.47736 0.48482 0.50441 0.51010 0.55082 -1.57013691e-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 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 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 2.68256 2.85018 2.60477 2.84148 2.57336 2.66761 2.58351 2.61781 2.66554 2.04550 2.69221 2.62758 2.61518 2.04983 2.04551 2.04763 2.68350 2.04843 2.60036 2.70736 2.04941 2.90985 2.51160 2.52240 2.73748 2.75110 2.08252 2.06283 2.06185 2.06240 2.08050 2.05677 1.56646 2.13404 2.58167 1.56896 2.14422 2.56970 1.57496 2.54913 2.15779 1.57096 2.57551 2.13669 1.99931 2.16107 2.12279 1.98860 2.14802 2.14654 2.13889 2.08033 2.06371 2.14203 2.08094 2.05998 2.14988 2.02248 2.11081 2.08037 2.12066 2.08200 2.14399 2.07337 2.06568 1.99864 2.19589 2.08404 2.15255 2.11508 2.01448 2.06372 2.02800 1.96737 1.97201 1.89270 1.92798 1.88493 1.90115 1.88254 1.91711 1.93891 1.93362 1.89911 1.89057 1.88333 0.04142 -3.11991 -3.06445 0.05740 -0.04412 3.10569 3.04059 -0.09279 -0.07395 2.96331 3.13494 -0.11099 -0.04426 3.03500 3.12797 -0.07596 -3.13777 -0.00089 -0.03265 3.10424 0.04165 -3.10516 -3.05815 0.07823 -3.08476 0.05180 -0.01806 3.11850 3.04834 -0.09880 -0.08352 3.05253 -0.02696 3.13945 3.11954 0.00277 0.03926 -3.12601 -3.09679 0.02113 2.98089 -0.87901 -0.16675 2.25653 0.01588 -3.10231 3.13288 0.01469 3.12882 -0.03173 -0.01737 3.10527 0.01121 -3.11136 3.13383 0.01126 0.04141 -3.00308 -3.11912 0.11957 -0.22772 2.96593 2.80487 -0.28465 1.24423 -2.94998 -0.89039 -1.20260 0.88638 2.94597 2.73998 -1.44118 0.65198 -1.08130 1.02073 3.11388 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -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 0.00001 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 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00012 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00007 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00000 -0.00004 0.00006 -0.00000 0.00003 -0.00003 0.00007 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00005 -0.00012 -0.00005 -0.00004 0.00009 -0.00001 0.00006 -0.00006 0.00002 -0.00008 0.00006 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00009 0.00013 0.00016 -0.00009 -0.00005 0.00001 0.00010 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00005 -0.00000 0.00002 0.00002 -0.00008 0.00009 -0.00008 -0.00010 0.00041 0.00039 0.00009 -0.00045 -0.00068 -0.00122 -0.00036 -0.00051 0.00055 0.00040 0.00009 -0.00014 0.00013 -0.00010 -0.00002 -0.00012 -0.00006 -0.00016 -0.00008 0.00026 0.00007 0.00040 0.00009 0.00020 -0.00019 -0.00007 0.00027 0.00032 -0.00036 -0.00031 -0.00002 -0.00000 -0.00013 -0.00012 0.00016 0.00004 0.00010 -0.00002 0.00021 0.00038 0.00028 0.00044 0.00003 0.00014 0.00001 0.00013 -0.00011 -0.00012 -0.00021 -0.00023 0.00013 0.00018 0.00011 0.00016 0.00012 0.00027 0.00006 0.00021 0.00043 0.00000 0.00026 -0.00016 -0.00003 0.00001 -0.00001 -0.00022 -0.00018 -0.00021 0.00027 0.00025 0.00039 0.00042 0.00041 0.00054 0.00003 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00016 0.00008 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00005 -0.00000 0.00006 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0.00030 0.00015 0.00006 -0.00010 -0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00005 -0.00000 0.00000 0.00001 -0.00015 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00001 0.00000 -0.00013 0.00006 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00000 -0.00006 -0.00005 -0.00004 0.00007 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00016 -0.00013 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00005 0.00002 -0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00004 -0.00009 0.00004 -0.00003 0.00011 0.00007 -0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00000 0.00002 0.00007 -0.00002 -0.00001 -0.00007 -0.00011 -0.00046 0.00034 -0.00001 0.00012 -0.00031 -0.00059 -0.00102 -0.00027 -0.00017 0.00057 0.00067 0.00012 0.00015 0.00067 0.00069 0.00010 0.00028 -0.00054 -0.00037 -0.00011 0.00016 -0.00013 0.00014 0.00013 0.00002 0.00016 0.00005 0.00014 0.00025 -0.00037 -0.00026 -0.00021 -0.00019 -0.00011 -0.00009 0.00032 0.00021 0.00020 0.00010 0.00016 0.00038 0.00028 0.00050 -0.00003 0.00007 -0.00005 0.00005 -0.00017 -0.00025 -0.00001 -0.00009 -0.00003 0.00011 -0.00011 0.00002 0.00029 0.00020 0.00015 0.00006 0.00016 0.00042 0.00027 0.00052 -0.00032 -0.00029 -0.00029 -0.00056 -0.00052 -0.00053 0.00055 0.00054 0.00052 0.00072 0.00071 0.00069 2.68262 2.85008 2.60476 2.84152 2.57333 2.66762 2.58350 2.61786 2.66554 2.04550 2.69222 2.62743 2.61518 2.04984 2.04552 2.04763 2.68355 2.04843 2.60031 2.70737 2.04942 2.90972 2.51165 2.52248 2.73746 2.75109 2.08251 2.06282 2.06186 2.06239 2.08050 2.05676 1.56649 2.13404 2.58161 1.56892 2.14418 2.56977 1.57497 2.54913 2.15779 1.57098 2.57549 2.13669 1.99930 2.16111 2.12277 1.98858 2.14819 2.14641 2.13891 2.08031 2.06371 2.14203 2.08094 2.05998 2.14993 2.02250 2.11075 2.08034 2.12068 2.08202 2.14396 2.07339 2.06569 1.99866 2.19589 2.08403 2.15259 2.11499 2.01452 2.06369 2.02811 1.96744 1.97201 1.89268 1.92796 1.88497 1.90114 1.88255 1.91711 1.93894 1.93369 1.89909 1.89056 1.88327 0.04131 -3.12037 -3.06412 0.05739 -0.04400 3.10538 3.04000 -0.09381 -0.07421 2.96314 3.13551 -0.11033 -0.04413 3.03514 3.12864 -0.07527 -3.13767 -0.00061 -0.03319 3.10386 0.04154 -3.10500 -3.05828 0.07837 -3.08463 0.05182 -0.01790 3.11855 3.04848 -0.09855 -0.08388 3.05227 -0.02718 3.13926 3.11944 0.00268 0.03957 -3.12580 -3.09659 0.02123 2.98105 -0.87863 -0.16647 2.25704 0.01585 -3.10224 3.13283 0.01474 3.12864 -0.03198 -0.01738 3.10519 0.01118 -3.11126 3.13372 0.01129 0.04170 -3.00288 -3.11897 0.11963 -0.22756 2.96635 2.80514 -0.28413 1.24390 -2.95027 -0.89068 -1.20316 0.88585 2.94544 2.74053 -1.44064 0.65249 -1.08058 1.02144 3.11457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.001494 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.698444e-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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28 1.4196 1.5083 1.3784 1.5036 1.3618 1.4116 1.3671 1.3853 1.4105 1.0824 1.4247 1.3905 1.3839 1.0847 1.0824 1.0836 1.42 1.084 1.3761 1.4327 1.0845 1.5398 1.3291 1.3348 1.4486 1.4558 1.102 1.0916 1.0911 1.0914 1.101 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.7514 122.2717 147.9187 89.895 122.8549 147.2328 90.2388 146.0542 123.6324 90.0096 147.5657 122.4235 114.5519 123.8204 121.627 113.9385 123.0727 122.9879 122.5492 119.194 118.2421 122.7296 119.2289 118.0282 123.1793 115.8795 120.9406 119.1965 121.5049 119.2898 122.8416 118.7952 118.3545 114.5136 125.8155 119.4067 123.332 121.1853 115.4212 118.2427 116.196 112.7222 112.9876 108.4436 110.4654 107.9986 108.928 107.8614 109.8422 111.0916 110.7883 108.8111 108.3215 107.907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 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 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 2.3731 -178.7576 -175.5802 3.289 -2.5279 177.9429 174.2128 -5.3164 -4.2368 169.785 179.6188 -6.3595 -2.5356 173.8924 179.2196 -4.3523 -179.7811 -0.0509 -1.8707 177.8596 2.3864 -177.9127 -175.2188 4.482 -176.7435 2.9681 -1.0347 178.6768 174.6571 -5.6609 -4.7851 174.8969 -1.5448 179.8772 178.7367 0.1586 2.2492 -179.1073 -177.4331 1.2104 170.7925 -50.3637 -9.554 129.2898 0.9096 -177.7494 179.5006 0.8416 179.2679 -1.8179 -0.9953 177.9189 0.6422 -178.268 179.5555 0.6453 2.3728 -172.0638 -178.7124 6.851 -13.0476 169.9354 160.7075 -16.3095 71.2889 -169.0216 -51.0154 -68.9039 50.7856 168.7918 156.9892 -82.5733 37.3555 -61.9539 58.4835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 9 No pseudopotential on this center. 30 30 30 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 0 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/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/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHFF/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;/rC:1.8946,2.4778,-.1778;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5412,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;1.051,6.1892,2.8433;.0727,6.6803,2.7173;1.1796,5.9602,3.903;1.8368,6.889,2.5543;.3309,3.891,2.616;.6252,3.6638,3.6433;-.7333,4.1716,2.6063;.4414,2.985,2.0215;3.1738,2.2646,2.7513;1.9818,.037,2.8016; 0.000000 1.417735 0.000000 2.068991 1.505110 0.000000 1.512650 2.067094 1.411786 0.000000 3.424018 2.749026 1.367430 2.448626 0.000000 2.781815 3.435022 2.448661 1.383391 2.908219 0.000000 4.106139 3.844736 2.339861 2.739597 1.410994 2.463138 0.000000 4.195982 3.220901 2.164945 3.445210 1.082679 3.990784 2.181884 0.000000 3.869996 4.100133 2.726639 2.358101 2.449663 1.424430 1.383702 3.430146 0.000000 5.180658 4.822886 3.332322 3.823706 2.159360 3.427601 1.084765 2.507049 2.124714 0.000000 4.853269 5.174857 3.808104 3.350682 3.409783 2.170752 2.120330 4.296438 1.082580 2.407168 0.000000 2.440192 1.363305 2.752392 3.417036 3.788845 4.792883 5.042475 3.946669 5.435715 5.940939 6.515488 0.000000 3.439308 2.158832 3.227489 4.192328 3.947587 5.522045 5.318417 3.802675 5.949707 6.085482 7.028152 1.083681 0.000000 2.739480 2.351945 3.856984 4.108646 5.052387 5.468323 6.196243 5.325600 6.364659 7.164564 7.416333 1.417938 2.184640 0.000000 3.823606 3.340202 4.832757 5.182263 5.946668 6.547571 7.161517 6.087596 7.409537 8.090897 8.469949 2.164474 2.506193 1.084549 0.000000 2.346389 2.728577 4.096072 3.858710 5.432148 5.087041 6.350494 5.943604 6.215867 7.396989 7.194856 2.442796 3.423416 1.379938 2.131066 0.000000 1.378532 2.462947 3.434767 2.771385 4.795543 3.836229 5.457114 5.523949 5.085853 6.536924 5.993079 2.913872 3.997320 2.476946 3.445169 1.431883 0.000000 3.338239 3.813527 5.172464 4.840285 6.514179 5.992052 7.402533 7.025728 7.192790 8.457828 8.136634 3.410028 4.297503 2.119602 2.420187 1.085633 2.169879 0.000000 2.629052 3.935942 4.630534 3.599084 5.927944 4.231111 6.309192 6.782398 5.624594 7.383829 6.349081 4.476244 5.558100 3.895857 4.734051 2.606716 1.569269 2.776438 0.000000 3.438027 4.452029 3.737777 2.440184 4.303359 1.395487 3.746547 5.385806 2.477409 4.600934 2.723020 5.751671 6.604317 6.162390 7.241360 5.487931 4.091244 6.225032 3.955792 0.000000 4.859300 5.792504 4.886689 3.732173 5.153932 2.441132 4.244655 6.206416 2.861927 4.843305 2.520813 7.122740 7.923721 7.593554 8.674893 6.921003 5.513496 7.632488 5.226321 1.448413 0.000000 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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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 F 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 1.10458 0.88450 0.16413 0.22227 0.23673 0.77163 0.42147 0.51160 0.53534 0.44031 0.28854 0.18212 0.16686 -0.37260 0.02313 -0.08170 0.01051 0.02343 0.01032 0.01958 0.01420 0.01472 1.10446 0.88453 0.17318 0.22324 0.23788 0.76406 0.44442 0.51234 0.53165 0.42770 0.35446 0.11665 0.13891 -0.38302 -0.06606 -0.19338 0.31592 0.02380 0.00995 0.01958 0.01281 0.01310 1.10450 0.88451 0.16924 0.22568 0.23607 0.76667 0.43614 0.51365 0.53224 0.43150 0.35259 0.10628 0.15667 -0.01428 -0.00027 -0.10413 0.12668 0.02299 0.01201 0.01967 0.01344 0.01365 1.10439 0.88463 0.18598 0.21615 0.23590 0.75457 0.47106 0.50385 0.52893 0.44634 0.34614 0.15458 0.14600 0.04175 -0.05911 -0.02147 0.24009 0.02058 0.01047 0.01978 0.01208 0.01095 1.10435 0.88472 0.17864 0.23193 0.23238 0.74772 0.45428 0.52892 0.51848 0.51052 0.37261 0.16459 0.24100 0.08920 0.03741 -0.07281 0.18072 0.01786 0.00474 0.01725 0.00844 0.00997 1.10452 0.88472 0.17223 0.23880 0.21348 0.76133 0.44376 0.54516 0.49887 0.40361 0.31624 0.23852 -0.03302 0.14935 0.05925 0.17937 0.00763 0.02736 0.02589 0.02884 0.00907 0.01082 1.10446 0.88471 0.16613 0.23005 0.23686 0.75841 0.42524 0.52233 0.53047 0.43054 0.35341 0.23511 0.17970 0.15897 0.00866 0.02212 -0.01916 0.01508 0.01131 0.02052 0.00722 0.00549 0.27096 0.49583 0.03398 -0.01928 0.00623 0.00430 0.01480 1.10437 0.88473 0.17855 0.22587 0.23546 0.74975 0.45074 0.51631 0.52654 0.46127 0.39362 0.23718 0.20589 -0.27594 0.04091 0.06764 -0.11619 0.01212 0.00887 0.02121 0.00634 0.00557 0.27241 0.49342 0.02133 -0.05050 0.00589 0.01240 0.00617 0.27296 0.48480 0.04217 -0.03028 0.00687 0.01177 0.00715 1.10442 0.88468 0.16987 0.23273 0.23495 0.75512 0.43460 0.53176 0.52415 0.48803 0.34621 0.17056 0.24411 0.02889 0.02056 -0.04355 0.15358 0.01840 0.00506 0.01663 0.00877 0.01062 0.27101 0.49453 0.02420 -0.02925 0.00562 0.00430 0.01499 1.10441 0.88474 0.17260 0.22629 0.23787 0.75417 0.43908 0.51794 0.52978 0.44549 0.36531 0.22847 0.18372 0.10016 0.00445 0.03232 -0.01061 0.01373 0.00930 0.02164 0.00693 0.00585 0.27218 0.49195 0.02151 -0.04378 0.00615 0.01139 0.00708 1.10446 0.88471 0.16821 0.22556 0.23846 0.75755 0.42736 0.51833 0.53131 0.46408 0.35706 0.25150 0.17887 -0.09525 0.03262 0.03208 0.06086 0.01528 0.01110 0.02074 0.00645 0.00538 1.10433 0.88483 0.17958 0.22464 0.23719 0.74179 0.45990 0.51979 0.54750 0.54584 0.38892 0.23318 0.14342 -0.08517 -0.01270 0.01841 0.37141 0.01502 0.00450 0.01753 0.00898 0.00995 0.27239 0.48801 0.02471 -0.04861 0.00622 0.01227 0.00619 1.13268 0.85401 0.07626 0.17688 0.21218 0.65077 0.19926 0.30638 0.38440 0.31502 0.09127 0.03459 0.01540 -0.03829 0.00838 -0.01179 0.03119 0.07690 0.03171 0.09865 0.04831 0.05252 1.09529 0.89602 0.30990 0.24622 0.24109 0.83578 0.68385 0.57680 0.56622 0.70025 0.56469 0.34340 0.31374 -0.31457 -0.05414 -0.12973 -0.09527 0.01053 0.00530 0.00804 0.00503 0.00603 1.10435 0.88492 0.22320 0.19868 0.21561 0.73713 0.52808 0.48466 0.51310 0.49365 0.34130 0.20926 0.31710 0.07529 -0.00539 -0.02842 0.01275 0.01683 0.00400 0.01345 0.01001 0.02160 0.27175 0.47888 0.06608 0.00340 0.01099 0.00558 0.00429 0.27279 0.48057 0.04989 -0.00960 0.00517 0.00381 0.01252 0.27294 0.47857 0.05751 0.00720 0.00953 0.00725 0.00494 1.10437 0.88491 0.20629 0.20613 0.22323 0.73906 0.49919 0.49583 0.52574 0.49821 0.28761 0.24576 0.34045 0.11888 0.03510 -0.02945 0.01192 0.01407 0.00561 0.01345 0.01977 0.01307 0.27356 0.47816 0.03991 -0.01185 0.00463 0.00454 0.01199 0.27172 0.48230 0.05932 -0.02142 0.01188 0.00439 0.00444 0.27445 0.47529 0.09148 0.08820 0.00462 0.01062 0.00751 1.07784 0.91682 0.39639 0.38525 0.39891 1.07697 0.79135 0.78279 0.80106 0.87705 0.61256 0.49800 0.54954 -0.21540 0.01395 0.01211 0.00730 0.00064 0.00039 0.00169 0.00093 0.00072 1.07784 0.91684 0.39802 0.37463 0.40791 1.07661 0.79416 0.76819 0.81287 0.87536 0.61694 0.46661 0.58247 -0.20336 0.02461 0.00853 0.01940 0.00055 0.00021 0.00144 0.00125 0.00079 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 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 F F 0.408343 0.333808 -0.005483 -0.253623 -0.462914 -0.285804 -0.287648 0.193161 0.059202 0.238885 0.204558 -0.340153 0.214588 -0.273633 0.233523 -0.196707 -0.558849 0.238814 0.253334 0.185484 -0.371154 0.159023 0.184854 0.162069 -0.459192 0.199060 0.187381 0.047831 0.013127 -0.021885 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 59 60 61 62 63 64 65 66 67 68 O O O O O V V V V V -0.384598 -0.377021 -0.351798 -0.293482 -0.274360 -0.005062 0.007497 0.038527 0.045350 0.048972 1.173695 1.145799 1.212238 1.344140 1.421176 1.314776 1.266637 0.139395 0.131433 0.140011 8.168914442634D+02 -1.3668 1.7937 -1.0528 2.4888 -111.1588 -82.9643 -95.7442 -4.1037 -7.4629 5.2071 -14.5364 13.6581 0.8783 -4.1037 -7.4629 5.2071 -543.9066 -841.8448 -117.3235 -173.3432 -370.6369 -42.9563 -175.2705 -290.4316 -1.6486 -5.1048 -2221.8150 -8323.2413 -2164.5656 -1432.2689 -99.3188 -1251.7022 -198.5831 -195.1480 -375.5017 -2113.0812 -786.9023 -1730.0755 -127.8657 -38.8375 -414.6089 0 -820.0145906 8.072E-9 1.823E-5 -10.8074617,10.1544976,0.6529641,-3.051029,-5.5484518,3.8713366 C01 [X(C14H12B1F2N1)] -0.5377318 0.7057118 -0.4141885 -0.000031627 0.000004852 0.000018927 -0.000056442 -0.000021112 -0.000026012 0.000031368 0.000021855 0.000011751 0.000030574 -0.000009805 -0.000014355 -0.000022593 -0.000018594 -0.000002204 -0.000016391 -0.000016814 0.000048161 0.000003261 0.000001887 0.000004578 -0.000001792 0.000001774 -0.000000098 0.000006187 0.000003239 0.000007700 -0.000000523 -0.000000185 -0.000000764 0.000001667 0.000002676 0.000007018 0.000042619 0.000027180 0.000003933 -0.000009253 -0.000009550 -0.000000975 -0.000005090 -0.000010162 0.000013779 0.000002080 0.000001877 -0.000004095 -0.000008030 -0.000004179 0.000003875 0.000043821 0.000020201 0.000011960 0.000001145 -0.000001798 -0.000001108 -0.000049082 -0.000018367 -0.000035696 -0.000012583 0.000027350 -0.000041234 -0.000002657 -0.000003571 0.000001174 0.000006948 0.000000202 -0.000004137 -0.000002646 -0.000004545 -0.000005941 0.000006214 0.000000316 -0.000005250 0.000042942 -0.000006067 0.000013122 -0.000006507 0.000004759 -0.000001020 -0.000010896 -0.000007336 -0.000004523 -0.000009072 -0.000000104 0.000004201 0.000011915 0.000038564 0.000004654 0.000014439 -0.000024545 -0.000007422 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/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/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHFF/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;/rC:1.8778,2.4727,-.1598;1.8292,2.5395,-1.5769;1.5458,4.0139,-1.495;1.5322,3.939,-.0855;1.3856,5.1785,-2.193;1.263,5.0377,.7142;1.179,6.3195,-1.3898;1.416,5.2426,-3.2731;1.1112,6.2557,-.0091;1.0449,7.2847,-1.8663;.9132,7.1713,.5333;2.0417,1.4569,-2.3752;2.0093,1.5025,-3.4573;2.3203,.2369,-1.704;2.4863,-.6616,-2.2872;2.4061,.1744,-.332;2.2102,1.3157,.5115;2.6491,-.7745,.1335;2.5036,1.2011,2.0188;1.1445,4.9587,2.0973;1.0641,6.1938,2.8501;.1048,6.7188,2.7144;1.1734,5.9595,3.9106;1.8776,6.8648,2.57;.2503,3.9297,2.608;.5241,3.6767,3.6337;-.7962,4.2716,2.5939;.3154,3.0267,2.0039;2.7126,2.2527,2.8042;2.6218,.0109,2.6114; Gaussian 16 GINC-IRENE5324 PENASFRA f_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 0 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/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/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHFF/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;/rC:1.8778,2.4727,-.1598;1.8292,2.5395,-1.5769;1.5458,4.0139,-1.495;1.5322,3.939,-.0855;1.3856,5.1785,-2.193;1.263,5.0377,.7142;1.179,6.3195,-1.3898;1.416,5.2426,-3.2731;1.1112,6.2557,-.0091;1.0449,7.2847,-1.8663;.9132,7.1713,.5333;2.0417,1.4569,-2.3752;2.0093,1.5025,-3.4573;2.3203,.2369,-1.704;2.4863,-.6616,-2.2872;2.4061,.1744,-.332;2.2102,1.3157,.5115;2.6491,-.7745,.1335;2.5036,1.2011,2.0188;1.1445,4.9587,2.0973;1.0641,6.1938,2.8501;.1048,6.7188,2.7144;1.1734,5.9595,3.9106;1.8776,6.8648,2.57;.2503,3.9297,2.608;.5241,3.6767,3.6337;-.7962,4.2716,2.5939;.3154,3.0267,2.0039;2.7126,2.2527,2.8042;2.6218,.0109,2.6114; f_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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28 1.4196 1.5083 1.3784 1.5036 1.3618 1.4116 1.3671 1.3853 1.4105 1.0824 1.4247 1.3905 1.3839 1.0847 1.0824 1.0836 1.42 1.084 1.3761 1.4327 1.0845 1.5398 1.3291 1.3348 1.4486 1.4558 1.102 1.0916 1.0911 1.0914 1.101 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.7514 122.2717 147.9187 89.895 122.8549 147.2328 90.2388 146.0542 123.6324 90.0096 147.5657 122.4235 114.5519 123.8204 121.627 113.9385 123.0727 122.9879 122.5492 119.194 118.2421 122.7296 119.2289 118.0282 123.1793 115.8795 120.9406 119.1965 121.5049 119.2898 122.8416 118.7952 118.3545 114.5136 125.8155 119.4067 123.332 121.1853 115.4212 118.2427 116.196 112.7222 112.9876 108.4436 110.4654 107.9986 108.928 107.8614 109.8422 111.0916 110.7883 108.8111 108.3215 107.907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 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 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 28 2.3731 -178.7576 -175.5802 3.289 -2.5279 177.9429 174.2128 -5.3164 -4.2368 169.785 179.6188 -6.3595 -2.5356 173.8924 179.2196 -4.3523 -179.7811 -0.0509 -1.8707 177.8596 2.3864 -177.9127 -175.2188 4.482 -176.7435 2.9681 -1.0347 178.6768 174.6571 -5.6609 -4.7851 174.8969 -1.5448 179.8772 178.7367 0.1586 2.2492 -179.1073 -177.4331 1.2104 170.7925 -50.3637 -9.554 129.2898 0.9096 -177.7494 179.5006 0.8416 179.2679 -1.8179 -0.9953 177.9189 0.6422 -178.268 179.5555 0.6453 2.3728 -172.0638 -178.7124 6.851 -13.0476 169.9354 160.7075 -16.3095 71.2889 -169.0216 -51.0154 -68.9039 50.7856 168.7918 156.9892 -82.5733 37.3555 -61.9539 58.4835 178.4123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00407 0.00415 0.00465 0.00538 0.00877 0.00915 0.01233 0.01399 0.01505 0.01702 0.01860 0.01941 0.02144 0.02336 0.02423 0.02584 0.02776 0.02813 0.03035 0.03261 0.04819 0.06052 0.06179 0.06265 0.06302 0.07093 0.10546 0.10800 0.11703 0.11877 0.12221 0.12231 0.12742 0.12839 0.13306 0.13445 0.14924 0.16521 0.16670 0.17125 0.17473 0.17572 0.18156 0.18769 0.19011 0.19140 0.19459 0.19765 0.21413 0.21568 0.23974 0.24463 0.26834 0.29109 0.29657 0.31045 0.31363 0.31596 0.33542 0.34153 0.34351 0.34468 0.35385 0.35979 0.36084 0.36183 0.36213 0.36356 0.36732 0.36805 0.37168 0.38155 0.38421 0.38945 0.41838 0.46454 0.46605 0.47207 0.48685 0.50274 0.50760 0.51863 0.52879 Angle between quadratic step and forces= 71.58 degrees. 1 2 0.00061973 0.00000030 0.00000026 0.00000006 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 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 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 2.68256 2.85018 2.60477 2.84148 2.57336 2.66761 2.58351 2.61781 2.66554 2.04550 2.69221 2.62758 2.61518 2.04983 2.04551 2.04763 2.68350 2.04843 2.60036 2.70736 2.04941 2.90985 2.51160 2.52240 2.73748 2.75110 2.08252 2.06283 2.06185 2.06240 2.08050 2.05677 1.56646 2.13404 2.58167 1.56896 2.14422 2.56970 1.57496 2.54913 2.15779 1.57096 2.57551 2.13669 1.99931 2.16107 2.12279 1.98860 2.14802 2.14654 2.13889 2.08033 2.06371 2.14203 2.08094 2.05998 2.14988 2.02248 2.11081 2.08037 2.12066 2.08200 2.14399 2.07337 2.06568 1.99864 2.19589 2.08404 2.15255 2.11508 2.01448 2.06372 2.02800 1.96737 1.97201 1.89270 1.92798 1.88493 1.90115 1.88254 1.91711 1.93891 1.93362 1.89911 1.89057 1.88333 0.04142 -3.11991 -3.06445 0.05740 -0.04412 3.10569 3.04059 -0.09279 -0.07395 2.96331 3.13494 -0.11099 -0.04426 3.03500 3.12797 -0.07596 -3.13777 -0.00089 -0.03265 3.10424 0.04165 -3.10516 -3.05815 0.07823 -3.08476 0.05180 -0.01806 3.11850 3.04834 -0.09880 -0.08352 3.05253 -0.02696 3.13945 3.11954 0.00277 0.03926 -3.12601 -3.09679 0.02113 2.98089 -0.87901 -0.16675 2.25653 0.01588 -3.10231 3.13288 0.01469 3.12882 -0.03173 -0.01737 3.10527 0.01121 -3.11136 3.13383 0.01126 0.04141 -3.00308 -3.11912 0.11957 -0.22772 2.96593 2.80487 -0.28465 1.24423 -2.94998 -0.89039 -1.20260 0.88638 2.94597 2.73998 -1.44118 0.65198 -1.08130 1.02073 3.11388 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -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 0.00001 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 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00002 0.00001 -0.00003 -0.00000 -0.00003 0.00006 0.00001 -0.00000 0.00004 -0.00020 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00002 0.00000 -0.00014 0.00010 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00004 -0.00002 0.00003 -0.00004 -0.00003 -0.00005 -0.00001 0.00003 0.00002 -0.00007 0.00006 0.00000 0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00022 -0.00018 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00003 -0.00009 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00007 -0.00011 -0.00005 -0.00003 0.00007 0.00000 0.00014 0.00013 0.00001 -0.00004 -0.00003 0.00003 -0.00002 0.00004 0.00001 0.00004 0.00008 -0.00002 -0.00000 -0.00011 0.00002 -0.00102 0.00080 -0.00024 -0.00002 -0.00019 -0.00126 -0.00143 -0.00025 -0.00015 0.00121 0.00132 -0.00002 0.00023 0.00159 0.00184 0.00026 0.00057 -0.00166 -0.00135 0.00002 0.00013 -0.00014 -0.00003 0.00006 -0.00016 0.00035 0.00013 -0.00013 -0.00005 -0.00033 -0.00025 -0.00029 -0.00026 -0.00008 -0.00005 0.00039 0.00031 0.00031 0.00023 0.00038 0.00080 0.00047 0.00089 -0.00008 -0.00000 -0.00011 -0.00003 -0.00024 -0.00042 0.00007 -0.00012 -0.00006 0.00012 -0.00025 -0.00007 0.00039 0.00029 0.00022 0.00011 0.00040 0.00075 0.00051 0.00087 -0.00079 -0.00077 -0.00076 -0.00121 -0.00118 -0.00117 0.00068 0.00069 0.00062 0.00103 0.00103 0.00097 0.00007 -0.00007 -0.00002 0.00001 -0.00003 -0.00000 -0.00003 0.00006 0.00001 -0.00000 0.00004 -0.00020 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00002 0.00000 -0.00014 0.00010 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00004 -0.00002 0.00003 -0.00004 -0.00003 -0.00005 -0.00001 0.00003 0.00002 -0.00007 0.00006 0.00000 0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00022 -0.00018 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00003 -0.00009 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00007 -0.00011 -0.00005 -0.00003 0.00007 0.00000 0.00014 0.00013 0.00001 -0.00004 -0.00003 0.00003 -0.00002 0.00004 0.00001 0.00004 0.00008 -0.00002 -0.00000 -0.00011 0.00002 -0.00102 0.00080 -0.00024 -0.00002 -0.00019 -0.00126 -0.00143 -0.00025 -0.00015 0.00121 0.00132 -0.00002 0.00023 0.00159 0.00184 0.00026 0.00057 -0.00166 -0.00135 0.00002 0.00013 -0.00014 -0.00003 0.00006 -0.00016 0.00035 0.00013 -0.00013 -0.00005 -0.00033 -0.00025 -0.00029 -0.00026 -0.00008 -0.00005 0.00039 0.00031 0.00031 0.00023 0.00038 0.00080 0.00047 0.00089 -0.00008 -0.00000 -0.00011 -0.00003 -0.00024 -0.00042 0.00007 -0.00012 -0.00006 0.00012 -0.00025 -0.00007 0.00039 0.00029 0.00022 0.00011 0.00040 0.00075 0.00051 0.00087 -0.00079 -0.00077 -0.00076 -0.00121 -0.00118 -0.00117 0.00068 0.00069 0.00062 0.00103 0.00103 0.00097 2.68263 2.85011 2.60475 2.84149 2.57333 2.66760 2.58347 2.61787 2.66555 2.04550 2.69226 2.62738 2.61517 2.04984 2.04551 2.04763 2.68355 2.04843 2.60031 2.70738 2.04942 2.90971 2.51170 2.52244 2.73745 2.75107 2.08250 2.06280 2.06187 2.06237 2.08053 2.05675 1.56648 2.13400 2.58164 1.56891 2.14421 2.56973 1.57499 2.54905 2.15785 1.57097 2.57554 2.13666 1.99928 2.16110 2.12279 1.98857 2.14824 2.14637 2.13889 2.08032 2.06372 2.14205 2.08091 2.05998 2.14995 2.02251 2.11072 2.08033 2.12065 2.08205 2.14396 2.07338 2.06569 1.99869 2.19596 2.08393 2.15250 2.11505 2.01455 2.06373 2.02814 1.96750 1.97202 1.89266 1.92795 1.88497 1.90114 1.88258 1.91712 1.93896 1.93370 1.89909 1.89057 1.88322 0.04144 -3.12093 -3.06366 0.05717 -0.04414 3.10550 3.03933 -0.09422 -0.07420 2.96316 3.13615 -0.10967 -0.04427 3.03522 3.12956 -0.07413 -3.13751 -0.00032 -0.03431 3.10289 0.04167 -3.10504 -3.05828 0.07819 -3.08470 0.05164 -0.01771 3.11862 3.04821 -0.09885 -0.08385 3.05227 -0.02725 3.13919 3.11947 0.00272 0.03964 -3.12570 -3.09648 0.02136 2.98127 -0.87821 -0.16628 2.25742 0.01580 -3.10232 3.13277 0.01466 3.12858 -0.03215 -0.01731 3.10515 0.01115 -3.11124 3.13359 0.01120 0.04181 -3.00279 -3.11890 0.11968 -0.22733 2.96668 2.80539 -0.28378 1.24343 -2.95075 -0.89114 -1.20381 0.88520 2.94480 2.74066 -1.44049 0.65260 -1.08027 1.02177 3.11485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.002942 0.000620 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.173775e-07 0.000000 1.419551 0.000000 2.065975 1.503645 0.000000 1.508250 2.066727 1.411637 0.000000 3.420113 2.746024 1.367133 2.449400 0.000000 2.778614 3.436688 2.451269 1.385284 2.913154 0.000000 4.098599 3.840065 2.336931 2.737297 1.410543 2.465112 0.000000 4.192610 3.217845 2.165187 3.445862 1.082432 3.995462 2.182334 0.000000 3.862783 4.096839 2.724460 2.355892 2.450569 1.424658 1.383896 3.431221 0.000000 5.173054 4.818274 3.329668 3.821314 2.158444 3.428593 1.084726 2.507381 2.124259 0.000000 4.846353 5.171644 3.805718 3.348705 3.409865 2.169640 2.120062 4.296675 1.082438 2.405871 0.000000 2.442741 1.361764 2.749349 3.415175 3.783367 4.792997 5.035860 3.940708 5.430756 5.934279 6.510561 0.000000 3.439823 2.154885 3.220602 4.187288 3.936995 5.518655 5.307223 3.791277 5.940500 6.074074 7.018630 1.083560 0.000000 2.753030 2.357763 3.861220 4.116542 5.052897 5.478371 6.196655 5.323216 6.368691 7.164061 7.420964 1.420049 2.184695 0.000000 3.836675 3.344091 4.834468 5.188746 5.943620 6.556385 7.158855 6.080847 7.411438 8.086882 8.472520 2.166407 2.506043 1.083980 0.000000 2.364570 2.734276 4.102991 3.872550 5.435584 5.104192 6.355048 5.942805 6.226018 7.400203 7.206531 2.439739 3.418942 1.376050 2.127910 0.000000 1.378383 2.450419 3.427545 2.774477 4.787022 3.845961 5.451257 5.511329 5.087472 6.529982 5.997550 2.895132 3.978358 2.466647 3.437845 1.432672 0.000000 3.350457 3.818410 5.176694 4.848958 6.515136 6.003334 7.403111 7.023589 7.197859 8.457124 8.143025 3.411997 4.299817 2.123044 2.428775 1.084503 2.168991 0.000000 2.599049 3.895577 4.601783 3.587152 5.899910 4.238002 6.290556 6.746921 5.621393 7.364229 6.354479 4.425651 5.506677 3.849967 4.691641 2.567100 1.539828 2.734702 0.000000 3.436892 4.452148 3.736134 2.440208 4.302693 1.390454 3.743386 5.384760 2.473880 4.596751 2.719402 5.750762 6.599012 6.174740 7.253402 5.512065 4.113618 6.244206 3.996620 0.000000 4.854616 5.791164 4.885057 3.731010 5.154284 2.436828 4.243302 6.206587 2.860180 4.840908 2.519069 7.120205 7.917332 7.602705 8.683876 6.939695 5.529711 7.645179 5.262119 1.448611 0.000000 5.425275 6.233458 5.206956 4.195722 5.300511 2.858064 4.261207 6.304640 2.940152 4.710240 2.369674 7.572559 8.302206 8.151401 9.228088 7.576678 6.203146 8.323732 6.056693 2.135375 1.102025 0.000000 5.405765 6.499263 5.757214 4.492231 6.157061 3.327947 5.312660 7.223497 3.931352 5.928343 3.597551 7.780737 8.651616 8.098608 9.163840 7.279256 5.847568 7.860786 5.290683 2.071386 1.091605 1.774679 0.000000 5.171303 5.992364 4.976205 3.966298 5.076640 2.675892 4.057801 6.081676 2.758621 4.533266 2.274232 7.329962 8.068491 7.898872 8.978308 7.311862 5.927979 8.055532 5.724846 2.096233 1.091083 1.784654 1.764279 0.000000 3.525946 4.683970 4.303557 2.982985 5.089014 2.416600 4.749345 6.137603 3.605641 5.648590 3.905370 5.844366 6.765615 6.042744 7.074076 5.233880 3.881945 5.831561 3.587471 1.455820 2.418074 2.794955 2.582514 3.356310 0.000000 4.203926 5.490708 5.240427 3.862322 6.078517 3.304875 5.713956 7.138069 4.501771 6.598400 4.687887 6.583195 7.564136 6.599218 7.597924 5.615632 4.262102 6.048205 3.557416 2.095021 2.690995 3.205546 2.389496 3.623227 1.091373 0.000000 4.238986 5.223896 4.719232 3.565259 5.338280 2.891482 4.895464 6.344987 3.788205 5.688731 3.946712 6.377197 7.221915 6.668059 7.676988 5.966786 4.702333 6.586858 4.543915 2.117797 2.687221 2.610597 2.908972 3.724856 1.100951 1.782714 0.000000 2.725672 3.918048 3.838071 2.584188 4.836215 2.570070 4.806784 5.828195 3.887360 5.800031 4.438187 4.961933 5.917509 5.054748 6.060467 4.238253 2.957150 4.836682 2.849763 2.104461 3.362576 3.765760 3.601864 4.182364 1.088397 1.767060 1.770190 0.000000 3.087148 4.478494 4.790245 3.547797 5.940781 3.771666 6.039861 6.895932 5.148057 7.065062 5.708496 5.282979 6.345410 4.953866 5.870826 3.774820 2.527181 4.037434 1.329081 3.206372 4.272150 5.172493 4.163383 4.692937 2.985588 2.739610 4.053556 2.643082 0.000000 3.780705 4.956218 5.834775 4.887752 7.163402 5.542055 7.608508 7.965670 6.938743 8.685857 7.649114 5.224356 6.279320 4.331784 4.946395 2.955833 2.506255 2.599552 1.334797 5.189164 6.380527 7.165344 6.258771 6.894355 4.580507 4.345539 5.462244 3.844921 2.251940 0.000000 0.5641248 0.3969760 0.2422808 1 -820.014590598 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.78D-14 1.08D-09 XBig12= 1.38D+02 5.73D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.78D-14 1.08D-09 XBig12= 1.60D+01 4.65D-01. 90 vectors produced by pass 2 Test12= 2.78D-14 1.08D-09 XBig12= 5.52D-01 1.08D-01. 90 vectors produced by pass 3 Test12= 2.78D-14 1.08D-09 XBig12= 5.62D-03 1.15D-02. 90 vectors produced by pass 4 Test12= 2.78D-14 1.08D-09 XBig12= 5.60D-05 6.58D-04. 90 vectors produced by pass 5 Test12= 2.78D-14 1.08D-09 XBig12= 4.13D-07 5.19D-05. 90 vectors produced by pass 6 Test12= 2.78D-14 1.08D-09 XBig12= 3.23D-09 3.51D-06. 50 vectors produced by pass 7 Test12= 2.78D-14 1.08D-09 XBig12= 2.15D-11 3.15D-07. 3 vectors produced by pass 8 Test12= 2.78D-14 1.08D-09 XBig12= 1.44D-13 2.77D-08. 3 vectors produced by pass 9 Test12= 2.78D-14 1.08D-09 XBig12= 9.93D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.67D-15 Solved reduced A of dimension 686 with 93 vectors. Isotropic polarizability for W= 0.000000 223.46 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|30 F 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 1.10458 0.88450 0.16413 0.22227 0.23673 0.77163 0.42147 0.51160 0.53534 0.44031 0.28854 0.18212 0.16686 -0.37261 0.02313 -0.08170 0.01051 0.02343 0.01032 0.01958 0.01420 0.01472 1.10446 0.88453 0.17318 0.22324 0.23788 0.76406 0.44442 0.51234 0.53165 0.42770 0.35446 0.11665 0.13891 -0.38302 -0.06606 -0.19338 0.31592 0.02380 0.00995 0.01958 0.01281 0.01310 1.10450 0.88451 0.16924 0.22568 0.23607 0.76667 0.43614 0.51365 0.53224 0.43150 0.35259 0.10628 0.15667 -0.01428 -0.00027 -0.10413 0.12668 0.02299 0.01201 0.01967 0.01344 0.01365 1.10439 0.88463 0.18598 0.21615 0.23590 0.75457 0.47106 0.50385 0.52893 0.44634 0.34614 0.15458 0.14600 0.04175 -0.05911 -0.02147 0.24009 0.02058 0.01047 0.01978 0.01208 0.01095 1.10435 0.88472 0.17864 0.23193 0.23238 0.74772 0.45428 0.52892 0.51848 0.51052 0.37261 0.16459 0.24100 0.08920 0.03741 -0.07281 0.18072 0.01786 0.00474 0.01725 0.00844 0.00997 1.10452 0.88472 0.17223 0.23880 0.21348 0.76133 0.44376 0.54516 0.49887 0.40361 0.31624 0.23852 -0.03302 0.14935 0.05925 0.17937 0.00763 0.02736 0.02589 0.02884 0.00907 0.01082 1.10446 0.88471 0.16613 0.23005 0.23686 0.75841 0.42524 0.52233 0.53047 0.43054 0.35341 0.23511 0.17970 0.15897 0.00866 0.02212 -0.01916 0.01508 0.01131 0.02052 0.00722 0.00549 0.27096 0.49583 0.03398 -0.01928 0.00623 0.00430 0.01480 1.10437 0.88473 0.17855 0.22587 0.23546 0.74975 0.45074 0.51631 0.52654 0.46127 0.39362 0.23718 0.20589 -0.27594 0.04091 0.06764 -0.11619 0.01212 0.00887 0.02121 0.00634 0.00557 0.27241 0.49342 0.02133 -0.05050 0.00589 0.01240 0.00617 0.27296 0.48480 0.04217 -0.03028 0.00687 0.01177 0.00715 1.10442 0.88468 0.16987 0.23273 0.23495 0.75512 0.43460 0.53176 0.52415 0.48803 0.34621 0.17056 0.24411 0.02889 0.02056 -0.04355 0.15358 0.01840 0.00506 0.01663 0.00877 0.01062 0.27101 0.49453 0.02420 -0.02925 0.00562 0.00430 0.01499 1.10441 0.88474 0.17260 0.22629 0.23787 0.75417 0.43908 0.51794 0.52978 0.44549 0.36531 0.22847 0.18372 0.10016 0.00445 0.03232 -0.01061 0.01373 0.00930 0.02164 0.00693 0.00585 0.27218 0.49195 0.02151 -0.04378 0.00615 0.01139 0.00708 1.10446 0.88471 0.16821 0.22556 0.23846 0.75755 0.42736 0.51833 0.53131 0.46408 0.35706 0.25150 0.17887 -0.09525 0.03262 0.03208 0.06086 0.01528 0.01110 0.02074 0.00645 0.00538 1.10433 0.88483 0.17958 0.22464 0.23719 0.74179 0.45990 0.51979 0.54750 0.54584 0.38892 0.23318 0.14342 -0.08517 -0.01270 0.01841 0.37141 0.01502 0.00450 0.01753 0.00898 0.00995 0.27239 0.48801 0.02471 -0.04861 0.00622 0.01227 0.00619 1.13268 0.85401 0.07626 0.17688 0.21218 0.65077 0.19926 0.30638 0.38440 0.31502 0.09127 0.03459 0.01540 -0.03829 0.00838 -0.01179 0.03119 0.07690 0.03171 0.09865 0.04831 0.05252 1.09529 0.89602 0.30990 0.24622 0.24109 0.83578 0.68385 0.57680 0.56622 0.70025 0.56469 0.34340 0.31374 -0.31457 -0.05414 -0.12973 -0.09527 0.01053 0.00530 0.00804 0.00503 0.00603 1.10435 0.88492 0.22320 0.19868 0.21561 0.73713 0.52808 0.48466 0.51310 0.49365 0.34130 0.20926 0.31710 0.07529 -0.00539 -0.02842 0.01275 0.01683 0.00400 0.01345 0.01001 0.02160 0.27175 0.47888 0.06608 0.00340 0.01099 0.00558 0.00429 0.27279 0.48057 0.04989 -0.00960 0.00517 0.00381 0.01252 0.27294 0.47857 0.05751 0.00720 0.00953 0.00725 0.00494 1.10437 0.88491 0.20629 0.20613 0.22323 0.73906 0.49919 0.49583 0.52574 0.49821 0.28761 0.24576 0.34045 0.11888 0.03510 -0.02945 0.01192 0.01407 0.00561 0.01345 0.01977 0.01307 0.27356 0.47816 0.03991 -0.01185 0.00463 0.00454 0.01199 0.27172 0.48230 0.05932 -0.02142 0.01188 0.00439 0.00444 0.27445 0.47529 0.09148 0.08820 0.00462 0.01062 0.00751 1.07784 0.91682 0.39639 0.38525 0.39891 1.07697 0.79135 0.78279 0.80106 0.87705 0.61256 0.49800 0.54954 -0.21540 0.01395 0.01211 0.00730 0.00064 0.00039 0.00169 0.00093 0.00072 1.07784 0.91684 0.39802 0.37463 0.40791 1.07661 0.79416 0.76819 0.81287 0.87536 0.61694 0.46661 0.58247 -0.20336 0.02461 0.00853 0.01940 0.00055 0.00021 0.00144 0.00125 0.00079 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 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 F F 0.408343 0.333808 -0.005483 -0.253623 -0.462914 -0.285804 -0.287649 0.193161 0.059202 0.238885 0.204558 -0.340153 0.214588 -0.273633 0.233523 -0.196707 -0.558849 0.238814 0.253334 0.185484 -0.371154 0.159023 0.184854 0.162069 -0.459192 0.199060 0.187381 0.047831 0.013127 -0.021885 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 30 C C C C C C C C C C C C B N C C F F 0.408343 0.333808 -0.005483 -0.253623 -0.269753 -0.285804 -0.048764 0.263760 -0.125566 -0.040110 0.042107 -0.558849 0.253334 0.185484 0.134792 -0.024919 0.013127 -0.021885 -0.00000 126.417 -39.010 297.594 -9.328 12.184 246.384 132.998 -26.361 259.804 -2.733 3.995 236.583 -6.4864 -4.0124 0.0003 0.0007 0.0008 7.6600 47.1843 50.1576 74.6938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1503 50.1311 74.6900 105.2844 130.9910 136.4049 145.5621 178.7795 208.5151 252.0174 280.9496 288.0994 308.6363 343.9744 350.0720 379.5532 391.5744 451.5032 470.5974 495.1871 551.0520 562.2814 599.8231 610.7770 629.6257 646.7452 692.0940 737.9796 746.5651 780.8683 783.4723 799.9581 838.2802 898.1372 904.2765 947.8739 993.4577 996.8364 1002.6224 1006.5884 1051.3132 1066.3347 1086.6792 1099.0912 1122.3810 1137.6084 1168.8002 1176.4835 1194.0316 1200.5601 1221.8052 1242.1756 1286.1392 1296.6611 1314.8665 1360.0758 1396.4905 1406.9276 1443.5285 1451.2744 1476.1123 1488.0266 1497.4600 1499.8464 1502.8961 1512.6405 1529.7801 1539.2708 1643.4500 1661.1453 1676.7230 1741.6596 2972.7011 2985.1083 3094.9058 3104.1133 3140.6291 3166.1812 3191.0978 3191.3331 3205.0308 3216.0688 3219.5883 3224.5188 11.3394 5.2915 4.6846 4.5787 4.2216 4.7467 3.5304 2.7817 1.4038 2.5491 1.7959 3.0181 3.2445 4.4077 5.2964 3.2310 4.7360 5.0601 4.2257 5.1312 5.3576 3.6101 6.7338 6.3624 4.9977 5.6652 6.1475 3.7109 3.3396 1.6213 5.2740 1.7682 4.8992 5.3122 1.4067 1.3930 3.5446 1.3395 5.9165 1.3407 3.1730 2.8145 1.4243 2.2662 1.2830 2.1605 1.4929 1.7306 2.0573 1.3795 2.4339 1.8150 2.9128 4.1783 7.0335 4.2034 2.7753 2.5214 2.2769 1.2598 1.2582 1.0588 1.5438 1.1742 1.2657 1.2988 6.6317 1.8084 8.7828 9.2187 6.7502 8.3460 1.0557 1.0564 1.0780 1.0810 1.1042 1.1009 1.0871 1.0880 1.0929 1.0972 1.0922 1.0955 0.0149 0.0078 0.0154 0.0299 0.0427 0.0520 0.0441 0.0524 0.0360 0.0954 0.0835 0.1476 0.1821 0.3073 0.3824 0.2742 0.4278 0.6078 0.5514 0.7413 0.9585 0.6725 1.4274 1.3984 1.1673 1.3962 1.7349 1.1908 1.0967 0.5825 1.9074 0.6667 2.0284 2.5247 0.6777 0.7374 2.0612 0.7842 3.5042 0.8004 2.0663 1.8856 0.9909 1.6129 0.9523 1.6474 1.2016 1.4113 1.7281 1.1715 2.1407 1.6500 2.8389 4.1390 7.1645 4.5811 3.1889 2.9406 2.7954 1.5633 1.6152 1.3813 2.0396 1.5563 1.6843 1.7509 9.1439 2.5244 13.9765 14.9877 11.1812 14.9161 5.4965 5.5462 6.0836 6.1370 6.4172 6.5026 6.5221 6.5288 6.6143 6.6864 6.6706 6.7113 0.1472 1.0788 0.9117 5.8264 0.3631 0.1866 2.5796 0.8386 1.5607 1.0618 0.5350 9.6215 5.6417 2.0103 0.9180 1.4026 2.0831 6.8794 2.8092 3.5922 28.1298 1.9162 6.3438 2.6039 18.6367 6.0363 38.4326 39.4045 39.3346 1.0657 10.9823 73.6894 3.2627 10.5693 1.0159 2.8222 67.3114 1.9611 28.0264 0.7205 40.0057 12.3854 19.5884 52.4555 6.8718 65.8790 84.1670 21.5506 55.2918 6.7848 11.2799 10.9055 166.4527 194.3336 122.4159 391.2422 183.8688 79.2831 25.4346 12.8325 32.1527 1.2697 11.7039 24.5381 63.8342 3.8368 6.7892 171.3312 155.2259 103.4043 193.6311 37.5650 120.9669 128.2816 37.0265 28.4046 19.8319 17.5891 1.8257 7.6639 11.7879 21.2325 11.1257 14.8749 -0.08 -0.02 0.03 -0.08 -0.02 0.03 -0.00 -0.01 0.02 -0.02 -0.00 0.02 0.10 -0.00 0.01 0.02 0.02 0.01 0.17 0.02 -0.00 0.13 -0.01 0.01 0.12 0.03 -0.00 0.25 0.03 -0.01 0.17 0.04 -0.01 -0.10 -0.02 0.02 -0.11 -0.01 0.02 -0.10 -0.02 0.01 -0.12 -0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.01 -0.03 -0.01 -0.00 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.03 0.05 -0.02 0.01 0.11 -0.09 -0.12 0.06 -0.01 0.03 0.00 0.03 -0.15 0.10 -0.05 -0.28 0.14 -0.00 -0.14 0.14 -0.18 -0.11 0.06 0.01 -0.37 -0.04 0.10 0.56 -0.05 -0.14 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 0.06 0.01 0.00 0.03 -0.00 0.00 0.14 0.03 0.02 0.01 -0.02 0.02 0.16 0.03 0.04 0.17 0.05 0.02 0.09 0.01 0.03 0.23 0.04 0.05 0.10 0.00 0.04 -0.11 -0.03 0.01 -0.12 -0.04 0.01 -0.17 -0.04 0.02 -0.24 -0.06 0.02 -0.13 -0.03 0.02 -0.05 -0.01 0.00 -0.16 -0.04 0.02 0.07 0.06 -0.01 -0.10 -0.05 0.00 -0.25 -0.07 0.02 -0.27 -0.13 -0.08 -0.37 -0.10 0.03 -0.26 -0.02 0.14 -0.03 -0.15 -0.07 -0.06 -0.15 -0.07 -0.06 -0.24 -0.11 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