Gaussian 16 GINC-IRENE4103 PENASFRA me_naphthalene_h2 ES64L-G16RevC.02 16-Jan-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=300 192.96749999999997 0 1 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHN4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s26;s17;/rC:-5.2714,-.3891,.8909;-3.9928,-.6432,.5135;-3.1713,.4046,.0824;-3.6735,1.704,.0437;-4.9943,1.9485,.4364;-5.7778,.9212,.8519;-5.898,-1.1915,1.2203;-1.8505,.16,-.3103;-2.852,2.7518,-.3874;-5.3859,2.9439,.409;-6.7874,1.1101,1.1518;-1.5734,2.4977,-.7648;-1.0671,1.1874,-.7258;-3.2314,3.7518,-.4195;-.9468,3.3001,-1.0942;-.0575,.9984,-1.0257;-1.2467,-1.3749,-.2681;.3769,-1.3195,.0208;.7685,-2.3149,.0482;.8593,-.7677,-.7588;.5558,-.8399,.9604;-1.5225,-2.1145,-1.7171;-1.0401,-1.5627,-2.4967;-1.1309,-3.1099,-1.6897;-2.5754,-2.1504,-1.9044;-3.4716,-2.017,.5575;-2.8727,-2.2719,1.8756;-3.6162,-2.148,2.6351;-2.4933,-3.2718,1.9076;-2.0728,-1.5813,2.0435;-4.5705,-2.9657,.3269;-4.1911,-3.9657,.3589;-5.3139,-2.8418,1.0864;-5.0064,-2.7802,-.6326;-2.7767,-2.1328,-.1523;-1.7787,-1.9834,.5916; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphthalene_h2.log nprocshared=128 mem=30GB chk=me_naphthalene_h2.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 me_naphthalene_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 36 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.3572 1.4053 1.07 1.3995 1.47 1.3937 1.3995 1.3995 1.3995 1.3572 1.07 1.07 1.3572 1.65 1.3572 1.07 1.4053 1.07 1.07 1.65 1.65 1.18 1.07 1.07 1.07 1.07 1.07 1.07 1.47 1.47 1.0 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 36 22 36 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.4194 119.7903 119.7903 119.9002 120.0499 120.0499 119.6804 120.6391 119.6804 119.6804 119.6804 120.6391 119.9002 120.0499 120.0499 120.4194 119.7903 119.7903 119.9002 120.0499 120.0499 119.9002 120.0499 120.0499 120.4194 119.7903 119.7903 120.4194 119.7903 119.7903 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 36 36 36 8 8 8 18 18 18 36 36 36 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 36 18 22 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -179.9998 180.0 0.0001 -90.0 30.0 150.0 90.0 -150.0 -30.0 0.0 -179.9999 179.9999 0.0 179.9998 -0.0002 0.0 180.0 0.0 179.9999 179.9999 -0.0002 0.0 179.9999 -179.9999 0.0 0.0 180.0 -179.9999 0.0 0.0002 -179.9998 -179.9998 0.0002 -150.0 90.0 -30.0 30.0 -90.0 150.0 0.0001 -179.9999 -179.9998 0.0001 -0.0002 179.9998 179.9998 -0.0002 -180.0 -60.0 60.0 -60.0 60.0 -180.0 60.0 -180.0 -60.0 60.0 180.0 -60.0 -60.0 60.0 -180.0 -180.0 -60.0 60.0 60.0 180.0 -60.0 -60.0 60.0 -180.0 180.0 -60.0 60.0 -180.0 -60.0 60.0 -60.0 60.0 -180.0 60.0 -180.0 -60.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00250 0.00380 0.00544 0.00751 0.01066 0.01524 0.01862 0.02024 0.02131 0.02179 0.02252 0.02263 0.02347 0.02364 0.02382 0.02390 0.02425 0.02457 0.03399 0.03863 0.04015 0.04321 0.04897 0.05034 0.05428 0.05507 0.05628 0.05936 0.06003 0.06114 0.06173 0.06290 0.06514 0.08514 0.13395 0.15170 0.15486 0.15669 0.15983 0.15993 0.15995 0.16000 0.16000 0.16001 0.16008 0.16022 0.16032 0.16045 0.16100 0.16124 0.16214 0.16542 0.16918 0.18830 0.18923 0.19915 0.20627 0.20861 0.21240 0.22022 0.22337 0.23199 0.23312 0.24060 0.24652 0.24660 0.29371 0.34865 0.35737 0.36084 0.36838 0.37060 0.37203 0.37204 0.37225 0.37227 0.37230 0.37230 0.37230 0.37231 0.37233 0.37236 0.37241 0.37265 0.37275 0.37356 0.37481 0.37787 0.39173 0.41100 0.43331 0.43623 0.44429 0.44938 0.45817 0.46143 0.51741 0.52230 0.52792 0.55164 1.52549 -3.53427333e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.58498 2.65818 2.04816 2.69797 2.77778 2.70544 2.73355 2.67904 2.67573 2.58127 2.05068 2.04703 2.61147 3.12590 2.57806 2.05022 2.66618 2.05073 2.04801 3.07600 3.10709 2.38522 2.07329 2.07657 2.07477 2.07457 2.07435 2.07651 2.81073 2.80268 2.02251 2.05846 2.06020 2.05737 2.05934 2.05855 2.05370 2.09504 2.10483 2.08305 2.15888 2.05332 2.06645 2.00204 2.17290 2.10824 2.10809 2.08764 2.08746 2.11993 2.06469 2.09856 2.07923 2.09114 2.11242 2.01351 2.20877 2.04799 2.08759 2.07693 2.11865 2.09798 2.09892 2.08587 2.16689 2.06774 2.04791 1.99051 1.88443 1.94646 1.93023 1.79458 1.91663 1.92266 1.96187 1.98237 1.85363 1.86489 1.87130 1.90297 1.95659 2.01798 1.86637 1.83938 1.87145 1.94153 2.01519 1.86486 1.95356 1.79862 1.87312 1.91273 1.89278 1.88703 1.93037 1.92446 1.91567 1.88439 1.92402 1.90103 1.91284 1.91599 1.92510 -0.01448 3.02306 -3.13083 -0.09329 -0.04199 3.12944 3.07467 -0.03709 0.07169 -3.07392 -2.96512 0.17245 -1.33829 0.91265 2.99411 1.70491 -2.32734 -0.24588 -0.07584 3.06338 3.06961 -0.07435 -3.03610 0.28322 0.10124 -2.86262 0.02546 -3.11976 -3.11376 0.02420 -0.00392 -3.13910 3.13533 0.00015 0.03610 -3.13571 -3.10180 0.00958 -0.05673 3.12459 2.92430 -0.17757 -3.02638 1.10406 -1.00308 0.29604 -1.85671 2.31933 0.04997 -3.12292 -3.09819 0.01210 -0.01840 3.08388 -3.12893 -0.02665 3.06433 -1.15542 0.97319 -1.09113 0.97231 3.10091 0.95418 3.01761 -1.13697 1.20617 -3.01389 -0.86159 -0.98275 1.08037 -3.05051 -2.95134 -0.88821 1.26409 1.15300 -3.02134 -0.94517 -1.13030 0.97855 3.05472 -3.13765 -1.02881 1.04736 2.88224 -1.31189 0.80256 -1.15593 0.93313 3.04757 0.80533 2.89438 -1.27435 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 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0.00001 -0.00000 0.00001 0.00002 0.00002 0.00007 0.00007 0.00009 0.00009 0.00009 0.00011 0.00006 0.00006 0.00008 2.58498 2.65819 2.04816 2.69796 2.77777 2.70543 2.73355 2.67904 2.67574 2.58127 2.05068 2.04703 2.61146 3.12591 2.57807 2.05022 2.66618 2.05073 2.04801 3.07598 3.10711 2.38521 2.07329 2.07657 2.07477 2.07457 2.07435 2.07651 2.81073 2.80269 2.02248 2.05847 2.06021 2.05737 2.05935 2.05855 2.05370 2.09504 2.10483 2.08305 2.15888 2.05333 2.06643 2.00203 2.17289 2.10825 2.10808 2.08763 2.08747 2.11993 2.06469 2.09856 2.07923 2.09113 2.11243 2.01350 2.20872 2.04804 2.08759 2.07693 2.11865 2.09798 2.09892 2.08586 2.16689 2.06774 2.04791 1.99051 1.88438 1.94649 1.93024 1.79460 1.91663 1.92267 1.96187 1.98236 1.85363 1.86489 1.87131 1.90298 1.95660 2.01796 1.86638 1.83937 1.87146 1.94152 2.01522 1.86486 1.95357 1.79860 1.87311 1.91273 1.89278 1.88701 1.93038 1.92447 1.91567 1.88437 1.92404 1.90102 1.91283 1.91598 1.92511 -0.01450 3.02296 -3.13082 -0.09336 -0.04201 3.12945 3.07462 -0.03710 0.07174 -3.07388 -2.96499 0.17258 -1.33846 0.91251 2.99398 1.70466 -2.32756 -0.24609 -0.07589 3.06332 3.06957 -0.07441 -3.03600 0.28339 0.10134 -2.86246 0.02547 -3.11975 -3.11374 0.02423 -0.00394 -3.13911 3.13530 0.00012 0.03612 -3.13572 -3.10178 0.00957 -0.05679 3.12456 2.92416 -0.17768 -3.02668 1.10379 -1.00333 0.29581 -1.85690 2.31916 0.05001 -3.12290 -3.09815 0.01212 -0.01840 3.08385 -3.12891 -0.02665 3.06444 -1.15531 0.97329 -1.09109 0.97234 3.10094 0.95422 3.01766 -1.13693 1.20623 -3.01382 -0.86152 -0.98267 1.08047 -3.05041 -2.95128 -0.88814 1.26416 1.15304 -3.02129 -0.94513 -1.13030 0.97855 3.05472 -3.13764 -1.02878 1.04738 2.88231 -1.31182 0.80264 -1.15584 0.93322 3.04768 0.80539 2.89445 -1.27428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000998 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.300987e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 36 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.3679 1.4066 1.0838 1.4277 1.4699 1.4317 1.4465 1.4177 1.4159 1.366 1.0852 1.0832 1.3819 1.6542 1.3643 1.0849 1.4109 1.0852 1.0838 1.6277 1.6442 1.2622 1.0971 1.0989 1.0979 1.0978 1.0977 1.0988 1.4874 1.4831 1.0703 1.0893 1.0902 1.0887 1.0898 1.0893 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 36 22 36 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.037 120.5977 119.3497 123.6944 117.6468 118.3988 114.7082 124.4979 120.7935 120.7845 119.6129 119.6025 121.4629 118.2982 120.2385 119.1313 119.8132 121.0329 115.3657 126.5531 117.3413 119.61 118.9992 121.3897 120.2052 120.2594 119.5113 124.1535 118.4728 117.3367 114.0476 107.9701 111.5238 110.594 102.8218 109.8148 110.1603 112.4071 113.5816 106.2053 106.8501 107.2177 109.0324 112.1045 115.6216 106.935 105.3886 107.2263 111.2413 115.462 106.8488 111.9306 103.0536 107.3216 109.5914 108.4482 108.1187 110.6021 110.2637 109.7596 107.9673 110.2385 108.9208 109.5974 109.7781 110.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 36 36 36 8 8 8 18 18 18 36 36 36 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 36 18 22 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 -0.8298 173.2085 -179.3833 -5.3449 -2.4059 179.3037 176.1656 -2.1248 4.1077 -176.1228 -169.8887 9.8808 -76.6782 52.2908 171.55 97.6842 -133.3468 -14.0877 -4.3454 175.5187 175.8757 -4.2602 -173.9556 16.2275 5.8007 -164.0163 1.4586 -178.7492 -178.4055 1.3866 -0.2246 -179.8573 179.6411 0.0084 2.0682 -179.663 -177.72 0.5489 -3.2503 179.0259 167.5498 -10.1739 -173.3986 63.2579 -57.4723 16.9618 -106.3817 132.8881 2.863 -178.9303 -177.5134 0.6933 -1.0542 176.6933 -179.2743 -1.5268 175.5734 -66.2005 55.7596 -62.5171 55.709 177.6691 54.6703 172.8964 -65.1435 69.1086 -172.683 -49.3654 -56.3077 61.9007 -174.7816 -169.0992 -50.8907 72.4269 66.062 -173.1101 -54.1541 -64.7613 56.0666 175.0225 -179.7743 -58.9464 60.0096 165.1403 -75.1656 45.9832 -66.2299 53.4642 174.613 46.142 165.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 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212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 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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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88465 0.23491 0.23124 0.17868 0.75074 0.52056 0.52348 0.44901 0.45458 0.17427 0.22616 0.37093 0.04009 -0.04125 0.09170 0.04434 0.00395 0.00993 0.00822 0.01626 0.01871 1.10449 0.88460 0.24357 0.18825 0.19579 0.75377 0.53917 0.46333 0.48388 0.42623 0.16847 0.09275 0.36082 0.12902 -0.06681 -0.02607 -0.09916 0.00809 0.01428 0.01033 0.02683 0.02649 1.10445 0.88484 0.23006 0.22288 0.17623 0.75803 0.53140 0.51901 0.45339 0.39486 0.18784 0.20134 0.34557 -0.04048 -0.00834 -0.04594 0.01968 0.00589 0.01139 0.00940 0.01762 0.02636 1.10442 0.88483 0.23230 0.23142 0.17056 0.76053 0.53226 0.53174 0.44309 0.37917 0.15600 0.19881 0.35286 -0.14586 -0.14636 -0.07352 -0.04429 0.00540 0.01045 0.01117 0.02335 0.02270 1.10442 0.88464 0.23373 0.23375 0.17069 0.75809 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0.01690 0.02278 1.10443 0.88466 0.23127 0.23590 0.16984 0.75581 0.52386 0.52547 0.43012 0.46602 0.27363 0.15767 0.37384 -0.15873 0.02097 -0.04616 0.03632 0.00395 0.00434 0.00991 0.02518 0.01593 0.27226 0.49425 0.04248 -0.03098 0.00564 0.01310 0.00612 0.27261 0.49653 0.02985 -0.04995 0.00818 0.01012 0.00598 0.27436 0.48387 0.05884 -0.02742 0.01448 0.00479 0.00607 1.13195 0.85513 0.17549 0.15259 0.15655 0.58910 0.39943 0.36152 0.36905 0.19171 0.16608 0.12144 0.13771 0.28404 0.17170 0.03558 0.07058 0.02136 0.02120 0.02672 0.02519 0.02341 1.10432 0.88487 0.22761 0.20697 0.20589 0.72986 0.53704 0.48694 0.48571 0.51228 0.39534 0.36769 0.34004 0.07047 -0.05558 0.04512 -0.00314 0.00597 0.00884 0.00701 0.00541 0.00760 0.27066 0.48756 0.08040 -0.01771 0.00719 0.01112 0.00522 0.27057 0.48858 0.09176 -0.00722 0.00699 0.00695 0.00967 0.27088 0.48601 0.08939 -0.01093 0.00773 0.00621 0.00942 1.10434 0.88490 0.20697 0.21021 0.22151 0.73124 0.48863 0.49447 0.52017 0.50008 0.32860 0.36235 0.39497 0.05990 -0.03175 0.03953 -0.02701 0.00856 0.00306 0.00772 0.01297 0.00245 0.26967 0.48394 0.07453 -0.02440 0.00594 0.00735 0.01012 0.27057 0.48588 0.07747 0.00452 0.00579 0.01131 0.00620 0.27264 0.49046 0.13776 -0.01081 0.01221 0.00539 0.00649 1.09540 0.89592 0.28551 0.24858 0.25309 0.85605 0.64929 0.59065 0.59745 0.68496 0.43382 0.36415 0.38827 -0.35239 0.00250 -0.05276 -0.02238 0.00893 0.00602 0.00804 0.00849 0.00598 1.10439 0.88479 0.23174 0.23332 0.17118 0.74371 0.54352 0.54806 0.43322 0.50553 0.34592 0.35689 0.12872 0.13500 0.01324 0.03273 -0.02937 0.02085 0.01189 0.00739 0.00749 0.00969 0.27176 0.46978 0.01219 0.00049 0.01166 0.00494 0.00497 0.27096 0.47166 0.01083 0.00596 0.00676 0.01151 0.00332 0.27014 0.46780 -0.00346 0.00171 0.00791 0.00986 0.00394 1.10437 0.88481 0.21680 0.19590 0.22526 0.73969 0.51617 0.47902 0.53145 0.52003 0.28551 0.22558 0.31173 0.09830 -0.00142 -0.01920 -0.02767 0.01317 0.00878 0.00847 0.01064 0.01582 0.27085 0.47082 0.00789 -0.00949 0.00680 0.01010 0.00464 0.27229 0.47451 0.03371 0.01140 0.01146 0.00410 0.00630 0.27085 0.46561 0.00594 0.01040 0.00483 0.00376 0.01374 0.23808 0.37651 0.09096 -0.01746 0.04124 0.00593 0.00925 0.26271 0.57705 0.25289 -0.11618 0.00438 0.00419 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H H -0.295484 0.071893 -0.005496 0.358954 -0.271713 -0.438851 0.179027 0.035979 -0.257859 0.186876 0.242987 -0.471610 -0.044233 0.197118 0.226684 0.185006 -0.487516 -0.576242 0.155562 0.132696 0.141276 -0.523860 0.172847 0.138256 0.085857 0.044429 -0.439891 0.224211 0.219009 0.242107 -0.343219 0.238400 0.186230 0.224862 0.255491 0.010217 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.343935 -0.336300 -0.325809 -0.323696 -0.283371 0.011063 0.032426 0.040537 0.045388 0.049200 1.262142 1.227145 1.177488 1.145417 1.200920 1.281008 0.164057 1.267999 0.127850 0.126061 6.221608431217D+02 -7.4684 -2.1863 4.5367 9.0077 -60.1692 -83.8726 -100.0547 19.5107 -15.1434 -11.7477 21.1963 -2.5071 -18.6892 19.5107 -15.1434 -11.7477 627.5444 56.6439 -0.0845 203.5700 -49.1758 54.1206 280.3722 9.9889 11.0271 33.2027 -5741.8180 -1943.7083 -679.7367 166.6759 57.4434 -12.2831 3.1267 288.4255 26.9334 -1168.8641 -1274.9198 -480.4772 -92.3350 49.5704 25.8181 0 -625.0694807 6.36E-9 3.146E-6 15.7589427,-1.8639914,-13.8949513,14.5057204,-11.2587642,-8.7341022 C01 [X(C14H20B1N1)] -2.9382914 -0.8601703 1.7848756 -0.000003491 -0.000001828 0.000000008 0.000004196 0.000001089 -0.000003851 -0.000004274 -0.000004154 0.000002236 -0.000001913 -0.000001918 0.000001986 -0.000000319 -0.000002542 0.000001922 -0.000001469 0.000000706 0.000000187 0.000001352 -0.000001695 -0.000002990 0.000008794 0.000001014 -0.000004664 0.000002155 0.000003452 0.000002993 0.000001256 0.000000866 0.000002169 -0.000000031 -0.000000945 -0.000000519 -0.000001413 0.000001669 0.000003734 -0.000002872 -0.000001791 0.000004677 0.000000236 0.000000222 0.000004030 0.000001201 0.000000355 0.000005210 0.000001595 0.000000400 0.000004889 0.000002989 -0.000001247 0.000008590 -0.000005158 0.000002085 0.000001229 0.000002282 0.000000151 -0.000000757 0.000001956 0.000000500 0.000002256 -0.000000119 -0.000000082 0.000001587 -0.000001264 0.000001683 0.000001159 0.000001896 0.000003672 -0.000000160 0.000000253 0.000001729 -0.000003853 0.000001154 0.000003881 -0.000000420 0.000006971 0.000005000 -0.000001100 -0.000001532 -0.000004169 -0.000002991 -0.000000982 -0.000002755 -0.000002144 -0.000000252 -0.000002446 -0.000003394 -0.000001902 -0.000001308 -0.000001673 -0.000003486 -0.000000499 -0.000003547 -0.000000628 -0.000000664 -0.000003888 -0.000002397 -0.000001280 -0.000005735 0.000002705 -0.000000070 -0.000003478 -0.000012691 0.000000544 0.000003338 0.000005202 0.000000374 -0.000007037 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHN4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s26;s17;/rC:-5.3859,-.3911,.7615;-4.0568,-.6436,.5597;-3.116,.3477,.1465;-3.6494,1.6722,.0422;-5.0307,1.9164,.2472;-5.8914,.9088,.5784;-6.0545,-1.1803,1.0852;-1.7248,.0841,-.1491;-2.7865,2.7516,-.2667;-5.3952,2.9327,.1379;-6.9466,1.1024,.7282;-1.456,2.5178,-.4568;-.9523,1.2008,-.406;-3.2009,3.7515,-.341;-.7823,3.3396,-.6769;.1015,1.0625,-.6178;-1.0417,-1.3947,-.4366;.5802,-1.3615,-.5703;.9715,-2.3805,-.6809;.9161,-.8061,-1.4571;1.0837,-.9199,.2997;-1.722,-2.0112,-1.8006;-1.3908,-1.4201,-2.6644;-1.4117,-3.0479,-1.9847;-2.82,-1.989,-1.8358;-3.5552,-1.9798,.9116;-3.3932,-2.1242,2.383;-4.3697,-2.0828,2.8639;-2.9066,-3.0788,2.5845;-2.7641,-1.3088,2.736;-4.3029,-3.117,.3224;-3.6929,-4.0133,.4321;-5.2507,-3.2544,.8416;-4.476,-2.9167,-.7317;-2.5494,-2.0385,.5507;-1.227,-2.186,.5292; Gaussian 16 GINC-IRENE4103 PENASFRA me_naphthalene_h2 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 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHN4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s26;s17;/rC:-5.3859,-.3911,.7615;-4.0568,-.6436,.5597;-3.116,.3477,.1465;-3.6494,1.6722,.0422;-5.0307,1.9164,.2472;-5.8914,.9088,.5784;-6.0545,-1.1803,1.0852;-1.7248,.0841,-.1491;-2.7865,2.7516,-.2667;-5.3952,2.9327,.1379;-6.9466,1.1024,.7282;-1.456,2.5178,-.4568;-.9523,1.2008,-.406;-3.2009,3.7515,-.341;-.7823,3.3396,-.6769;.1015,1.0625,-.6178;-1.0417,-1.3947,-.4366;.5802,-1.3615,-.5703;.9715,-2.3805,-.6809;.9161,-.8061,-1.4571;1.0837,-.9199,.2997;-1.722,-2.0112,-1.8006;-1.3908,-1.4201,-2.6644;-1.4117,-3.0479,-1.9847;-2.82,-1.989,-1.8358;-3.5552,-1.9798,.9116;-3.3932,-2.1242,2.383;-4.3697,-2.0827,2.8639;-2.9066,-3.0788,2.5845;-2.7641,-1.3088,2.736;-4.3029,-3.117,.3224;-3.6929,-4.0133,.4321;-5.2507,-3.2544,.8416;-4.476,-2.9167,-.7317;-2.5494,-2.0385,.5507;-1.227,-2.186,.5292; me_naphthalene_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 36 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.3679 1.4066 1.0838 1.4277 1.4699 1.4317 1.4465 1.4177 1.4159 1.366 1.0852 1.0832 1.3819 1.6542 1.3643 1.0849 1.4109 1.0852 1.0838 1.6277 1.6442 1.2622 1.0971 1.0989 1.0979 1.0978 1.0977 1.0988 1.4874 1.4831 1.0703 1.0893 1.0902 1.0887 1.0898 1.0893 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 36 22 36 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.037 120.5977 119.3497 123.6944 117.6468 118.3988 114.7082 124.4979 120.7935 120.7845 119.6129 119.6025 121.4629 118.2982 120.2385 119.1313 119.8132 121.0329 115.3657 126.5531 117.3413 119.61 118.9992 121.3897 120.2052 120.2594 119.5113 124.1535 118.4728 117.3367 114.0476 107.9701 111.5238 110.594 102.8218 109.8148 110.1603 112.4071 113.5816 106.2053 106.8501 107.2177 109.0324 112.1045 115.6216 106.935 105.3886 107.2263 111.2413 115.462 106.8488 111.9306 103.0536 107.3216 109.5914 108.4482 108.1187 110.6021 110.2637 109.7596 107.9673 110.2385 108.9208 109.5974 109.7781 110.2999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 36 36 36 8 8 8 18 18 18 36 36 36 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 36 18 22 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 -0.8298 173.2085 -179.3833 -5.3449 -2.4059 179.3037 176.1656 -2.1248 4.1077 -176.1228 -169.8887 9.8808 -76.6782 52.2908 171.55 97.6842 -133.3468 -14.0877 -4.3454 175.5187 175.8757 -4.2602 -173.9556 16.2275 5.8007 -164.0163 1.4586 -178.7492 -178.4055 1.3866 -0.2246 -179.8573 179.6411 0.0084 2.0682 -179.663 -177.72 0.5489 -3.2503 179.0259 167.5498 -10.1739 -173.3986 63.2579 -57.4723 16.9618 -106.3817 132.8881 2.863 -178.9303 -177.5134 0.6933 -1.0542 176.6933 -179.2743 -1.5268 175.5734 -66.2005 55.7596 -62.5171 55.709 177.6691 54.6703 172.8964 -65.1435 69.1086 -172.683 -49.3654 -56.3077 61.9007 -174.7816 -169.0992 -50.8907 72.4269 66.062 -173.1101 -54.1541 -64.7613 56.0666 175.0225 -179.7743 -58.9464 60.0096 165.1403 -75.1656 45.9832 -66.2299 53.4642 174.613 46.142 165.836 -73.0151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00200 0.00261 0.00293 0.00428 0.00936 0.01381 0.01559 0.01673 0.01831 0.01931 0.02007 0.02212 0.02307 0.02468 0.02510 0.02622 0.02650 0.02759 0.02878 0.03231 0.03380 0.03824 0.03919 0.03976 0.04083 0.04217 0.04697 0.04738 0.04773 0.04812 0.04876 0.05418 0.05939 0.07445 0.10029 0.10277 0.10309 0.10640 0.11135 0.11391 0.11500 0.11943 0.12039 0.12269 0.12442 0.12517 0.13109 0.13618 0.14175 0.15235 0.15623 0.15745 0.16233 0.17138 0.17456 0.17757 0.18034 0.18651 0.19094 0.19391 0.19776 0.19978 0.20624 0.21049 0.21607 0.21909 0.23591 0.24907 0.27976 0.29321 0.30698 0.32495 0.32597 0.32675 0.32779 0.32870 0.33138 0.33462 0.33544 0.34760 0.34835 0.34954 0.35052 0.35293 0.35597 0.35883 0.35934 0.35980 0.36085 0.36334 0.36541 0.36890 0.38415 0.40810 0.41724 0.44698 0.49011 0.51490 0.51878 0.52393 1.39430 Angle between quadratic step and forces= 76.81 degrees. 1 2 0.00040376 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.58498 2.65818 2.04816 2.69797 2.77778 2.70544 2.73355 2.67904 2.67573 2.58127 2.05068 2.04703 2.61147 3.12590 2.57806 2.05022 2.66618 2.05073 2.04801 3.07600 3.10709 2.38522 2.07329 2.07657 2.07477 2.07457 2.07435 2.07651 2.81073 2.80268 2.02251 2.05846 2.06020 2.05737 2.05934 2.05855 2.05370 2.09504 2.10483 2.08305 2.15888 2.05332 2.06645 2.00204 2.17290 2.10824 2.10809 2.08764 2.08746 2.11993 2.06469 2.09856 2.07923 2.09114 2.11242 2.01351 2.20877 2.04799 2.08759 2.07693 2.11865 2.09798 2.09892 2.08587 2.16689 2.06774 2.04791 1.99051 1.88443 1.94646 1.93023 1.79458 1.91663 1.92266 1.96187 1.98237 1.85363 1.86489 1.87130 1.90297 1.95659 2.01798 1.86637 1.83938 1.87145 1.94153 2.01519 1.86486 1.95356 1.79862 1.87312 1.91273 1.89278 1.88703 1.93037 1.92446 1.91567 1.88439 1.92402 1.90103 1.91284 1.91599 1.92510 -0.01448 3.02306 -3.13083 -0.09329 -0.04199 3.12944 3.07467 -0.03709 0.07169 -3.07392 -2.96512 0.17245 -1.33829 0.91265 2.99411 1.70491 -2.32734 -0.24588 -0.07584 3.06338 3.06961 -0.07435 -3.03610 0.28322 0.10124 -2.86262 0.02546 -3.11976 -3.11376 0.02420 -0.00392 -3.13910 3.13533 0.00015 0.03610 -3.13571 -3.10180 0.00958 -0.05673 3.12459 2.92430 -0.17757 -3.02638 1.10406 -1.00308 0.29604 -1.85671 2.31933 0.04997 -3.12292 -3.09819 0.01210 -0.01840 3.08388 -3.12893 -0.02665 3.06433 -1.15542 0.97319 -1.09113 0.97231 3.10091 0.95418 3.01761 -1.13697 1.20617 -3.01389 -0.86159 -0.98275 1.08037 -3.05051 -2.95134 -0.88821 1.26409 1.15300 -3.02134 -0.94517 -1.13030 0.97855 3.05472 -3.13765 -1.02881 1.04736 2.88224 -1.31189 0.80256 -1.15593 0.93313 3.04757 0.80533 2.89438 -1.27435 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 0.00007 0.00001 0.00004 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00007 -0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00000 0.00002 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00013 0.00003 -0.00010 -0.00004 -0.00001 -0.00007 -0.00004 0.00005 0.00004 0.00018 0.00016 -0.00016 -0.00013 -0.00019 -0.00028 -0.00024 -0.00030 -0.00007 -0.00009 -0.00005 -0.00008 0.00016 0.00028 0.00014 0.00027 0.00003 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00011 -0.00006 -0.00023 -0.00019 -0.00044 -0.00038 -0.00035 -0.00031 -0.00024 -0.00022 0.00007 0.00004 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00018 0.00018 0.00018 0.00005 0.00005 0.00004 0.00008 0.00008 0.00007 0.00018 0.00020 0.00024 0.00025 0.00026 0.00031 0.00019 0.00021 0.00026 0.00024 0.00025 0.00025 0.00020 0.00022 0.00021 0.00024 0.00026 0.00026 0.00047 0.00048 0.00051 0.00049 0.00050 0.00053 0.00050 0.00051 0.00054 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 0.00007 0.00001 0.00004 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00007 -0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00000 0.00002 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00013 0.00003 -0.00010 -0.00004 -0.00001 -0.00007 -0.00004 0.00005 0.00004 0.00018 0.00016 -0.00016 -0.00013 -0.00019 -0.00028 -0.00024 -0.00030 -0.00007 -0.00009 -0.00005 -0.00008 0.00016 0.00028 0.00014 0.00027 0.00003 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00011 -0.00006 -0.00023 -0.00019 -0.00044 -0.00038 -0.00035 -0.00031 -0.00024 -0.00022 0.00007 0.00004 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00018 0.00018 0.00018 0.00005 0.00005 0.00004 0.00008 0.00008 0.00007 0.00018 0.00020 0.00024 0.00025 0.00026 0.00031 0.00019 0.00021 0.00026 0.00024 0.00025 0.00025 0.00020 0.00022 0.00021 0.00024 0.00026 0.00026 0.00047 0.00048 0.00051 0.00049 0.00050 0.00053 0.00050 0.00051 0.00054 2.58499 2.65818 2.04816 2.69795 2.77777 2.70543 2.73356 2.67904 2.67575 2.58127 2.05068 2.04703 2.61146 3.12589 2.57806 2.05022 2.66619 2.05073 2.04801 3.07597 3.10712 2.38518 2.07329 2.07657 2.07478 2.07457 2.07435 2.07651 2.81073 2.80268 2.02245 2.05846 2.06020 2.05737 2.05934 2.05855 2.05370 2.09503 2.10482 2.08306 2.15888 2.05334 2.06642 2.00204 2.17289 2.10825 2.10808 2.08763 2.08747 2.11993 2.06468 2.09857 2.07923 2.09113 2.11243 2.01350 2.20870 2.04805 2.08758 2.07693 2.11866 2.09798 2.09893 2.08585 2.16688 2.06774 2.04791 1.99051 1.88432 1.94652 1.93024 1.79461 1.91663 1.92268 1.96187 1.98238 1.85362 1.86487 1.87129 1.90295 1.95666 2.01795 1.86636 1.83936 1.87146 1.94151 2.01522 1.86486 1.95358 1.79865 1.87306 1.91273 1.89278 1.88701 1.93038 1.92446 1.91567 1.88438 1.92406 1.90100 1.91283 1.91597 1.92511 -0.01448 3.02293 -3.13080 -0.09339 -0.04203 3.12943 3.07460 -0.03712 0.07175 -3.07388 -2.96494 0.17261 -1.33845 0.91252 2.99392 1.70463 -2.32759 -0.24618 -0.07591 3.06329 3.06956 -0.07443 -3.03594 0.28351 0.10138 -2.86236 0.02549 -3.11975 -3.11371 0.02424 -0.00396 -3.13912 3.13527 0.00010 0.03612 -3.13572 -3.10176 0.00959 -0.05683 3.12453 2.92406 -0.17776 -3.02682 1.10368 -1.00343 0.29573 -1.85695 2.31912 0.05004 -3.12289 -3.09813 0.01212 -0.01840 3.08384 -3.12889 -0.02665 3.06452 -1.15523 0.97337 -1.09108 0.97235 3.10095 0.95426 3.01769 -1.13690 1.20635 -3.01369 -0.86135 -0.98251 1.08064 -3.05021 -2.95114 -0.88800 1.26434 1.15324 -3.02109 -0.94491 -1.13010 0.97876 3.05493 -3.13741 -1.02855 1.04762 2.88271 -1.31141 0.80307 -1.15544 0.93363 3.04810 0.80583 2.89490 -1.27381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001799 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.478199e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 36 19 20 21 23 24 25 27 31 35 28 29 30 32 33 34 1.3679 1.4066 1.0838 1.4277 1.4699 1.4317 1.4465 1.4177 1.4159 1.366 1.0852 1.0832 1.3819 1.6542 1.3643 1.0849 1.4109 1.0852 1.0838 1.6277 1.6442 1.2622 1.0971 1.0989 1.0979 1.0978 1.0977 1.0988 1.4874 1.4831 1.0703 1.0893 1.0902 1.0887 1.0898 1.0893 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 2 27 27 31 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 36 22 36 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 35 31 35 35 28 29 30 29 30 30 32 33 34 33 34 34 120.037 120.5977 119.3497 123.6944 117.6468 118.3988 114.7082 124.4979 120.7935 120.7845 119.6129 119.6025 121.4629 118.2982 120.2385 119.1313 119.8132 121.0329 115.3657 126.5531 117.3413 119.61 118.9992 121.3897 120.2052 120.2594 119.5113 124.1535 118.4728 117.3367 114.0476 107.9701 111.5238 110.594 102.8218 109.8148 110.1603 112.4071 113.5816 106.2053 106.8501 107.2177 109.0324 112.1045 115.6216 106.935 105.3886 107.2263 111.2413 115.462 106.8488 111.9306 103.0536 107.3216 109.5914 108.4482 108.1187 110.6021 110.2637 109.7596 107.9673 110.2385 108.9208 109.5974 109.7781 110.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 26 26 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 36 36 36 8 8 8 18 18 18 36 36 36 2 2 2 31 31 31 35 35 35 2 2 2 27 27 27 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 35 27 31 35 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 36 18 22 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 -0.8298 173.2085 -179.3833 -5.3449 -2.4059 179.3037 176.1656 -2.1248 4.1077 -176.1228 -169.8887 9.8808 -76.6782 52.2908 171.55 97.6842 -133.3468 -14.0877 -4.3454 175.5187 175.8757 -4.2602 -173.9556 16.2275 5.8007 -164.0163 1.4586 -178.7492 -178.4055 1.3866 -0.2246 -179.8573 179.6411 0.0084 2.0682 -179.663 -177.72 0.5489 -3.2503 179.0259 167.5498 -10.1739 -173.3986 63.2579 -57.4723 16.9618 -106.3817 132.8881 2.863 -178.9303 -177.5134 0.6933 -1.0542 176.6933 -179.2743 -1.5268 175.5734 -66.2005 55.7596 -62.5171 55.709 177.6691 54.6703 172.8964 -65.1435 69.1086 -172.683 -49.3654 -56.3077 61.9007 -174.7816 -169.0992 -50.8907 72.4269 66.062 -173.1101 -54.1541 -64.7613 56.0666 175.0225 -179.7743 -58.9464 60.0096 165.1403 -75.1656 45.9832 -66.2299 53.4642 174.613 46.142 165.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.367914 0.000000 2.465035 1.427702 0.000000 2.791097 2.407639 1.431656 0.000000 2.390652 2.756800 2.477307 1.417686 0.000000 1.406649 2.403368 2.864271 2.428403 1.365950 0.000000 1.083840 2.134292 3.442465 3.874223 3.367539 2.155896 0.000000 3.802511 2.543652 1.446532 2.502500 3.800465 4.309309 4.676423 0.000000 4.205971 3.717994 2.461278 1.415937 2.449060 3.708133 5.288388 2.873364 0.000000 3.381759 3.841766 3.446297 2.155469 1.085171 2.129878 4.271878 4.654971 2.646093 0.000000 2.160374 3.380549 3.947326 3.415765 2.136552 1.083244 2.476694 5.392057 4.584345 2.470921 0.000000 5.038883 4.218026 2.798059 2.403111 3.692704 4.830492 6.099213 2.467696 1.364253 4.005444 5.792682 0.000000 4.853283 3.737945 2.390587 2.774371 4.191917 5.044714 5.824618 1.381930 2.405929 4.799445 6.101493 1.410880 0.000000 4.811538 4.567347 3.439585 2.161350 2.657407 4.020610 5.873694 3.957915 1.084929 2.390612 4.710838 2.140120 3.400890 0.000000 6.097562 5.302560 3.882767 3.393703 4.574739 5.795467 7.164556 3.430002 2.128595 4.701951 6.706597 1.085198 2.162556 2.476244 0.000000 5.841881 4.646364 3.383469 3.856986 5.274202 6.113081 6.769585 2.124211 3.364063 5.855153 7.175646 2.137628 1.083758 4.267656 2.443327 0.000000 4.616819 3.263025 2.771067 4.054005 5.229091 5.464066 5.243086 1.654154 4.501637 6.165189 6.516163 3.934404 2.597260 5.581614 4.747511 2.716201 0.000000 6.189526 4.826362 4.134889 5.240944 6.549457 6.953812 6.840535 2.753212 5.323915 7.392373 8.025586 4.382634 2.990155 6.363289 4.895726 2.471266 1.627747 0.000000 6.815765 5.462493 4.983491 6.188621 7.439821 7.713895 7.343262 3.691465 6.374318 8.332765 8.764247 5.471352 4.074601 7.424621 5.982935 3.551782 2.254830 1.097137 0.000000 6.694002 5.368699 4.490073 5.406757 6.758791 7.309318 7.429144 3.078553 5.270995 7.507020 8.380942 4.204219 2.936572 6.242328 4.547582 2.204475 2.284891 1.098874 1.756177 0.000000 6.507639 5.154465 4.389554 5.402522 6.740451 7.216239 7.186032 3.016147 5.364618 7.539573 8.292146 4.340496 3.023401 6.371027 4.751764 2.395098 2.298891 1.097923 1.762804 1.768390 0.000000 4.755372 3.590610 3.361385 4.547289 5.528781 5.618740 5.271516 2.667927 5.115636 6.456976 6.586821 4.731591 3.585283 6.125829 5.547682 3.764542 1.644202 2.689932 2.940193 2.920537 3.670698 0.000000 5.362497 4.254990 3.742018 4.689218 5.732253 6.016224 5.988886 2.949759 5.009958 6.544851 6.981385 4.514932 3.487395 5.951439 5.193802 3.546713 2.255182 2.876404 3.230670 2.675182 3.893530 1.097816 0.000000 5.513129 4.387577 4.356233 5.603079 6.536295 6.503288 5.870900 3.643774 6.202842 7.492755 7.431016 5.771750 4.555762 7.220411 6.550338 4.588442 2.294918 2.968535 2.797290 3.274534 3.996743 1.097697 1.764137 0.000000 3.985330 3.012937 3.078495 4.197467 4.947555 4.864046 4.432573 2.888308 4.993585 5.894926 5.758424 4.906441 3.963276 5.944107 5.821465 4.396662 2.339529 3.681946 3.982761 3.937151 4.576284 1.098842 1.747250 1.768280 0.000000 2.428571 1.469936 2.489033 3.755210 4.218856 3.729942 2.629747 2.955567 4.936057 5.302480 4.586359 5.148531 4.315973 5.877237 6.205496 4.996644 2.911653 4.436241 4.815339 5.194291 4.797669 3.273810 4.217307 3.758202 2.844044 0.000000 3.099094 2.440738 3.345025 4.467450 4.854900 4.323989 3.107732 3.751289 5.582321 5.883956 5.077028 5.776308 4.979238 6.479313 6.784780 5.601191 3.743243 5.009183 5.338849 5.920598 5.082651 4.506500 5.475577 4.884309 4.259704 1.487373 0.000000 2.883494 2.734657 3.855228 4.751903 4.824640 4.060544 2.610849 4.557320 5.973062 5.799735 4.620203 6.378230 5.757862 6.758400 7.403275 6.481270 4.737307 6.067596 6.417328 6.945500 6.137368 5.364042 6.314646 5.761066 4.949430 2.117867 1.089293 0.000000 4.085864 3.369399 4.210514 5.439403 5.909900 5.369738 3.970038 4.344364 6.491288 6.951027 6.103234 6.532667 5.574759 7.436277 7.506359 6.037734 3.929489 5.005995 5.117585 6.009342 5.079765 4.666056 5.709617 4.807594 4.553422 2.104070 1.090213 1.791890 0.000000 3.408079 2.617234 3.094090 4.114216 4.661916 4.399163 3.683531 3.368171 5.050068 5.626957 5.228585 5.152490 4.410618 5.938461 6.097799 5.008330 3.611059 4.703142 5.174816 5.601685 4.570894 4.707520 5.573458 5.209523 4.622486 2.098748 1.088711 1.786987 1.782244 0.000000 2.965904 2.496963 3.666605 4.841744 5.086368 4.335457 2.720421 4.137242 6.089901 6.150314 4.995720 6.361096 5.513743 6.987944 7.421707 6.144259 3.765384 5.265356 5.419243 5.978702 5.817556 3.520131 4.503424 3.699531 2.851152 1.483112 2.461638 2.744697 2.658602 3.385795 0.000000 4.011961 3.391739 4.408276 5.699063 6.081630 5.392817 3.745638 4.582638 6.861020 7.157649 6.070019 6.960562 5.949859 7.818721 7.985437 6.423713 3.826297 5.128000 5.065647 5.924317 5.692340 3.588584 4.648924 3.460713 3.162740 2.093879 2.732191 3.177881 2.474734 3.672283 1.089758 0.000000 2.867588 2.884606 4.244355 5.241586 5.209476 4.220376 2.237632 4.955711 6.585687 6.228603 4.676537 7.028744 6.315169 7.394738 8.108794 7.029323 4.775729 6.290930 6.465029 7.021870 6.772597 4.580217 5.527644 4.771599 3.831103 2.122276 2.665275 2.497686 2.926286 3.682035 1.089339 1.780609 0.000000 3.071860 2.647723 3.643774 4.726560 4.962391 4.284201 2.967766 4.112643 5.932951 5.984720 4.938459 6.223341 5.429253 6.800268 7.265548 6.066391 3.768035 5.292454 5.474021 5.835704 5.996789 3.089873 3.936197 3.313182 2.195899 2.103803 3.391447 3.692505 3.672315 4.188208 1.086773 1.780490 1.785827 0.000000 3.287048 2.053819 2.485665 3.903600 4.678769 4.456089 3.648037 2.382314 4.865111 5.743021 5.406725 4.792762 3.736236 5.894401 5.792576 4.243719 1.913709 3.392538 3.745652 4.190377 3.809679 2.492773 3.472979 2.956565 2.402269 1.070267 2.019120 2.943878 2.312154 2.313978 2.071304 2.285072 2.976573 2.475394 0.000000 4.535725 3.222998 3.183489 4.581575 5.601596 5.597962 4.962426 2.421036 5.238802 6.612742 6.600571 4.811456 3.524302 6.317219 5.673157 3.692332 1.262205 2.270376 2.516970 3.231387 2.644786 2.388210 3.288251 2.663954 2.858270 2.368466 2.851853 3.916419 2.800460 2.828902 3.220442 3.070728 4.174855 3.560900 1.330778 0.000000 0.6113006 0.5774664 0.3429091 1 -625.069480744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 1.28D+02 5.48D+00. AX will form 53 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.07D+01 4.52D-01. 108 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 2.53D-01 1.04D-01. 108 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 2.89D-03 6.32D-03. 108 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 2.23D-05 5.00D-04. 108 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.44D-07 3.21D-05. 105 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 9.16D-10 2.20D-06. 41 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 4.95D-12 1.79D-07. 3 vectors produced by pass 8 Test12= 2.48D-14 1.00D-09 XBig12= 2.71D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 797 with 111 vectors. Isotropic polarizability for W= 0.000000 223.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.343935 -0.336300 -0.325809 -0.323696 -0.283371 0.011063 0.032426 0.040537 0.045388 0.049200 1.262142 1.227145 1.177488 1.145416 1.200920 1.281008 0.164057 1.267999 0.127850 0.126061 6.221608439048D+02 PT57932.400S 2023-01-16T18:14:48.000 -10.30753 -10.30298 -10.29994 -10.29861 -10.28228 -10.28150 -10.26923 -10.26398 -10.21768 -10.20919 -6.76258 -1.12593 -0.98351 -0.92914 -0.88449 -0.86131 -0.84845 -0.82756 -0.79851 -0.76290 -0.73593 -0.72343 -0.71664 -0.68934 -0.65890 -0.62482 -0.60539 -0.60080 -0.58704 -0.57521 -0.54063 -0.53498 -0.52951 -0.51362 -0.51204 -0.50225 -0.50065 -0.49021 -0.48010 -0.47339 -0.46205 -0.45622 -0.43890 -0.42698 -0.42355 -0.41744 -0.41181 -0.37440 -0.34393 -0.33630 -0.32581 -0.32370 -0.28337 0.01106 0.03243 0.04054 0.04539 0.04920 0.05280 0.06103 0.06234 0.06964 0.07582 0.07912 0.08075 0.08348 0.08611 0.09407 0.09875 0.10215 0.10580 0.10736 0.11687 0.12075 0.12661 0.12987 0.13715 0.13997 0.14051 0.14354 0.14667 0.15088 0.15474 0.15703 0.16354 0.16618 0.16975 0.17395 0.17590 0.17959 0.18197 0.18534 0.18656 0.18889 0.19096 0.19457 0.19803 0.20205 0.20473 0.20598 0.21154 0.21445 0.21496 0.21771 0.22268 0.22746 0.22869 0.22951 0.23348 0.23730 0.23850 0.24401 0.24648 0.24834 0.25332 0.25664 0.26022 0.26236 0.26613 0.27069 0.27305 0.27694 0.28244 0.28408 0.28907 0.29194 0.29476 0.29753 0.30217 0.30290 0.30667 0.31129 0.31583 0.32162 0.32523 0.32610 0.32991 0.33390 0.33984 0.34267 0.34676 0.35224 0.35236 0.36237 0.36571 0.37143 0.37330 0.37610 0.37826 0.38188 0.38595 0.39635 0.40227 0.40352 0.41219 0.42352 0.42440 0.42885 0.43404 0.44331 0.45100 0.45522 0.46349 0.46463 0.47688 0.48440 0.50037 0.51124 0.52711 0.53298 0.54496 0.56727 0.56818 0.58425 0.59049 0.59612 0.59873 0.60267 0.60709 0.62431 0.63121 0.63872 0.64125 0.64619 0.65508 0.66055 0.66729 0.67145 0.67831 0.68151 0.68761 0.69194 0.69868 0.71268 0.71630 0.71800 0.72425 0.72710 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0.00967 0.27088 0.48601 0.08939 -0.01093 0.00773 0.00621 0.00942 1.10434 0.88490 0.20697 0.21021 0.22151 0.73124 0.48863 0.49447 0.52017 0.50008 0.32860 0.36235 0.39497 0.05990 -0.03175 0.03953 -0.02701 0.00856 0.00306 0.00772 0.01297 0.00245 0.26967 0.48394 0.07453 -0.02440 0.00594 0.00735 0.01012 0.27057 0.48588 0.07747 0.00452 0.00579 0.01131 0.00620 0.27264 0.49046 0.13776 -0.01081 0.01221 0.00539 0.00649 1.09540 0.89592 0.28551 0.24858 0.25309 0.85605 0.64929 0.59065 0.59745 0.68496 0.43382 0.36415 0.38827 -0.35239 0.00250 -0.05276 -0.02238 0.00893 0.00602 0.00804 0.00849 0.00598 1.10439 0.88479 0.23174 0.23332 0.17118 0.74371 0.54352 0.54806 0.43322 0.50553 0.34592 0.35689 0.12872 0.13500 0.01324 0.03273 -0.02937 0.02085 0.01189 0.00739 0.00749 0.00969 0.27176 0.46978 0.01219 0.00049 0.01166 0.00494 0.00497 0.27096 0.47166 0.01083 0.00596 0.00676 0.01151 0.00332 0.27014 0.46780 -0.00346 0.00171 0.00791 0.00986 0.00394 1.10437 0.88481 0.21680 0.19590 0.22526 0.73969 0.51617 0.47902 0.53145 0.52003 0.28551 0.22558 0.31173 0.09830 -0.00142 -0.01920 -0.02767 0.01317 0.00878 0.00847 0.01064 0.01582 0.27085 0.47082 0.00789 -0.00949 0.00680 0.01010 0.00464 0.27229 0.47451 0.03371 0.01140 0.01146 0.00410 0.00630 0.27085 0.46561 0.00594 0.01040 0.00483 0.00376 0.01374 0.23808 0.37651 0.09096 -0.01746 0.04124 0.00593 0.00925 0.26271 0.57705 0.25289 -0.11618 0.00438 0.00419 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H H -0.295484 0.071892 -0.005496 0.358954 -0.271713 -0.438851 0.179027 0.035979 -0.257859 0.186876 0.242987 -0.471610 -0.044233 0.197118 0.226684 0.185006 -0.487516 -0.576242 0.155562 0.132696 0.141276 -0.523860 0.172847 0.138256 0.085857 0.044429 -0.439891 0.224211 0.219009 0.242108 -0.343219 0.238400 0.186230 0.224862 0.255491 0.010217 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 22 26 27 31 C C C C C C C C C C B C C N C C -0.116458 0.071892 -0.005496 0.358954 -0.084837 -0.195864 0.035979 -0.060741 -0.244926 0.140773 -0.477299 -0.146708 -0.126900 0.299920 0.245437 0.306273 -0.00000 266.722 2.422 247.288 -28.786 -13.294 156.051 253.045 7.140 232.308 -21.337 -14.084 158.700 -8.6674 -3.4388 0.0005 0.0006 0.0006 10.9770 36.2763 100.7400 106.9298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2442 100.7301 106.8877 125.1248 161.7419 171.5285 186.2746 201.5051 226.9161 246.5854 257.6893 263.9835 289.9732 305.2938 313.4788 364.5920 385.2461 433.8253 475.6678 485.6816 510.1703 530.0516 532.1371 549.9068 626.0261 651.7678 677.5306 734.7878 760.5444 775.4539 792.3309 799.2222 805.0628 823.4258 853.0269 894.5565 908.4049 926.2553 942.7740 953.3987 987.7038 1005.5442 1016.4369 1035.3318 1048.3006 1061.5980 1074.4231 1088.5762 1116.8371 1121.7055 1176.2571 1182.4940 1199.0329 1208.1215 1231.1373 1247.9246 1255.7508 1294.9798 1312.1578 1320.6636 1336.7156 1367.0616 1392.3687 1406.1141 1447.6864 1463.5397 1466.6971 1467.9815 1481.2303 1481.6342 1486.2308 1488.1568 1493.4708 1496.0861 1506.1719 1510.9941 1511.7566 1546.1776 1579.9943 1643.3905 1663.0911 1701.9967 2098.9826 2616.6036 2995.8657 2999.6421 3057.9655 3059.5054 3068.3146 3070.7260 3076.9556 3084.8139 3171.9183 3174.9109 3178.2954 3185.6997 3187.0747 3196.2671 3199.4568 3202.7187 3208.5909 3218.4243 3.6771 2.6166 2.4160 2.8496 3.2601 2.0972 2.2605 1.5972 1.5960 1.5641 2.1031 1.2049 1.3379 2.5044 2.8313 3.3756 2.8590 2.9892 3.6797 3.3713 4.2016 3.6770 3.3078 5.8586 3.3028 3.1866 3.1376 2.1284 1.7181 1.4646 1.8339 1.6544 4.4651 1.5057 2.6401 4.0706 1.4343 1.4517 1.5717 2.4700 2.1223 1.3379 1.3469 2.8578 2.1596 2.8578 1.7879 1.3025 2.4227 1.9058 1.4048 1.4036 1.7398 1.5261 1.8131 1.7272 1.9341 2.0917 1.2856 1.2592 1.4545 1.9202 2.7663 3.9720 1.1404 1.1576 1.6480 1.0955 1.0631 1.1453 1.1245 1.2018 1.0665 1.6796 1.1142 1.0873 1.0802 2.2706 1.6724 6.5990 5.3389 5.3147 1.0665 1.0977 1.0368 1.0362 1.0987 1.0976 1.0995 1.0993 1.0315 1.0335 1.1069 1.1071 1.0861 1.1075 1.0885 1.0937 1.0997 1.0971 1.0940 1.0979 0.0028 0.0156 0.0163 0.0263 0.0502 0.0364 0.0462 0.0382 0.0484 0.0560 0.0823 0.0495 0.0663 0.1375 0.1639 0.2644 0.2500 0.3315 0.4905 0.4685 0.6443 0.6087 0.5519 1.0438 0.7626 0.7976 0.8486 0.6771 0.5855 0.5189 0.6783 0.6226 1.7051 0.6015 1.1319 1.9192 0.6974 0.7338 0.8231 1.3228 1.2199 0.7971 0.8199 1.8048 1.3983 1.8976 1.2160 0.9094 1.7805 1.4128 1.1452 1.1564 1.4737 1.3124 1.6191 1.5848 1.7969 2.0667 1.3041 1.2940 1.5313 2.1143 3.1598 4.6270 1.4082 1.4609 2.0887 1.3909 1.3743 1.4813 1.4635 1.5682 1.4015 2.2149 1.4892 1.4626 1.4545 3.1982 2.4598 10.5005 8.7004 9.0709 2.7683 4.4280 5.4827 5.4935 6.0533 6.0532 6.0989 6.1073 5.7537 5.7944 6.5613 6.5749 6.4644 6.6224 6.5143 6.5833 6.6327 6.6304 6.6360 6.7001 1.8498 1.5325 0.1776 3.7115 7.1259 13.0605 3.7769 1.2979 1.2025 0.5369 3.0926 4.2402 1.2282 0.8988 4.3123 7.4716 6.7845 2.8462 2.1802 0.8722 3.7101 3.1312 1.9041 1.9679 3.1676 0.7354 5.8284 4.4931 0.5189 2.6577 4.0475 73.6366 0.7784 18.1104 27.9237 7.5895 7.1170 2.5461 3.4161 25.5404 7.7014 0.4542 0.9661 26.2954 16.4367 8.8678 38.7070 10.9117 33.1516 28.0789 10.6106 0.3889 3.6223 3.0249 1.9786 1.9895 2.0387 2.0223 30.9036 13.0479 88.9765 126.6823 18.0663 26.9884 6.7600 25.8684 3.8415 0.3594 2.0935 7.3173 4.7237 7.8486 10.3033 0.6194 5.9059 22.9969 73.5438 19.7433 18.2905 13.4055 1.6325 2.5654 679.3574 1620.0469 72.9986 39.4165 72.8804 80.2834 31.3136 127.4615 9.9940 13.1183 4.0576 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