Gaussian 16 GINC-IRENE6054 PENASFRA tbu_quinoline 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=300 228.99959999999987 0 1 AuxInfo=1/0/N:20,24,28,32,36,40,6,11,5,8,1,12,4,2,3,18,19,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:43nC3C3C3C3C3C3HC3HHC3C3HHHN2BCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s18;s28;s28;s28;s19;s32;s32;s32;s19;s36;s36;s36;s19;s40;s40;s40;/rC:-4.0036,.0569,.1848;-2.6354,.066,.0022;-1.9863,1.3383,-.0895;-2.7415,2.5345,.0399;-4.1386,2.4595,.2661;-4.7574,1.2428,.3349;-4.5281,-.8929,.2318;-2.059,3.7686,-.0745;-4.7048,3.3796,.371;-5.8275,1.1815,.4977;-.7133,3.7707,-.3104;-.0524,2.5284,-.4371;-2.6145,4.6962,.0215;-.1538,4.6931,-.4062;1.0172,2.5096,-.6333;-.6457,1.365,-.3373;-1.8612,-1.307,-.0038;-.4355,-1.5132,.8009;-2.5471,-2.6115,-.7457;-.4005,-.585,2.0293;.1857,.2815,1.805;-1.3972,-.2865,2.2793;.0342,-1.1053,2.8571;.7372,-1.169,-.1361;1.2874,-.3455,.2688;1.3818,-2.0182,-.2275;.3572,-.9043,-1.1007;-.3126,-2.9778,1.2605;-1.1857,-3.2521,1.8149;-.2192,-3.6135,.4048;.5524,-3.0856,1.881;-1.4536,-3.6396,-1.0905;-1.2978,-4.2887,-.2542;-1.761,-4.2167,-1.9375;-.5422,-3.1278,-1.3193;-3.5781,-3.2561,.1994;-4.5655,-3.0618,-.1642;-3.414,-4.3127,.2389;-3.4711,-2.8416,1.18;-3.2496,-2.1563,-2.0383;-4.1853,-1.6986,-1.7934;-2.6305,-1.4502,-2.551;-3.4213,-3.0039,-2.6684; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_quinoline.log nprocshared=128 mem=30GB chk=tbu_quinoline.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 tbu_quinoline Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 24 28 32 36 40 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 1.3804 1.4132 1.086 1.4313 1.5762 1.4205 1.3636 1.4174 1.4149 1.3667 1.0853 1.0842 1.3662 1.0855 1.4129 1.0831 1.0876 1.3098 1.65 1.65 1.54 1.54 1.54 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 17 20 20 24 17 17 17 32 32 36 18 18 18 21 21 22 18 18 18 25 25 26 18 18 18 29 29 30 19 19 19 33 33 34 19 19 19 37 37 38 19 19 19 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 24 28 24 28 28 32 36 40 36 40 40 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 122.491 119.3494 118.1527 117.6351 118.7897 123.4592 120.1111 118.3499 121.516 119.6049 118.0823 122.3108 120.0929 118.9969 120.9063 120.0173 119.6677 120.3137 119.3654 119.4363 121.1975 118.3564 121.6968 119.9458 119.4395 124.2105 116.3497 118.4615 122.0981 119.0917 118.6617 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 19 19 19 2 2 2 18 18 18 17 17 17 24 24 24 28 28 28 17 17 17 20 20 20 28 28 28 17 17 17 20 20 20 24 24 24 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 24 28 20 24 28 32 36 40 32 36 40 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 -2.5826 173.6383 178.3891 -5.39 1.7547 -178.6653 -179.2059 0.374 1.5407 -176.7421 -174.4892 7.228 -136.1234 39.3843 39.8632 -144.6291 0.2875 -179.2206 178.5147 -0.9934 179.2131 0.9556 -1.1739 179.5382 178.3127 -0.9752 0.3594 -179.9499 -179.1346 0.5561 0.205 -179.3722 179.479 -0.0981 0.2605 179.902 -179.4247 0.2168 179.4905 -0.3185 -0.1575 -179.9664 -0.2942 179.8915 29.6707 -90.3293 149.6707 -145.8556 94.1444 -25.8556 158.9843 -81.0157 38.9843 -25.3524 94.6476 -145.3524 -100.2934 19.7066 139.7066 19.7065 139.7066 -100.2935 139.7066 -100.2934 19.7066 118.3122 -121.6878 -1.6878 -1.6878 118.3122 -121.6878 -121.6878 -1.6878 118.3122 -53.2861 66.7139 -173.2861 66.7138 -173.2862 -53.2862 -173.2861 -53.2861 66.7139 87.1989 -152.8011 -32.8011 -32.8011 87.199 -152.801 -152.8011 -32.8011 87.1989 108.4766 -131.5234 -11.5234 -131.5235 -11.5234 108.4765 -11.5234 108.4766 -131.5234 -77.7447 42.2553 162.2553 162.2553 -77.7447 42.2553 42.2553 162.2553 -77.7447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00247 0.00266 0.00285 0.00310 0.00390 0.00509 0.01371 0.01580 0.01868 0.01895 0.01985 0.02084 0.02116 0.02145 0.02183 0.02189 0.02233 0.02287 0.02320 0.02364 0.02498 0.02636 0.02851 0.04429 0.04743 0.05155 0.05211 0.05229 0.05270 0.05317 0.05444 0.05489 0.05502 0.05526 0.05543 0.05583 0.05620 0.05788 0.06180 0.06355 0.06687 0.12501 0.13264 0.15082 0.15382 0.15590 0.15757 0.15892 0.15936 0.15968 0.15977 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16011 0.16021 0.16043 0.16072 0.16098 0.16147 0.16183 0.16277 0.16577 0.17373 0.17577 0.21360 0.21923 0.22063 0.22129 0.22926 0.23382 0.23583 0.24934 0.24975 0.26279 0.27552 0.28228 0.28496 0.28868 0.29312 0.30263 0.32413 0.35092 0.35191 0.35341 0.35356 0.35492 0.35620 0.36697 0.36861 0.37104 0.37171 0.37214 0.37225 0.37227 0.37231 0.37233 0.37240 0.37251 0.37278 0.37287 0.37351 0.37372 0.37466 0.37631 0.38073 0.38339 0.39797 0.41439 0.42119 0.42771 0.43234 0.47656 0.49044 0.50350 0.51067 0.52056 0.62476 -5.36404221e-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 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.59700 2.67644 2.05153 2.68515 2.99461 2.67267 2.58018 2.67836 2.67446 2.58647 2.05041 2.04957 2.58474 2.05123 2.67277 2.04687 2.05424 2.47490 3.03731 3.03051 2.90961 2.91282 2.91886 2.90120 2.93047 2.91203 2.06690 2.06661 2.07234 2.07293 2.05945 2.06656 2.07065 2.06409 2.07216 2.06417 2.07280 2.06607 2.06679 2.07181 2.06646 2.06568 2.06592 2.07248 2.11804 2.09931 2.06581 2.05791 2.23664 1.98844 2.11778 2.02507 2.14032 2.07210 2.04838 2.16270 2.09008 2.08228 2.11082 2.11042 2.08066 2.09211 2.08306 2.08752 2.11260 2.07535 2.11950 2.08833 2.08916 2.15791 2.03611 2.06133 2.04549 2.02099 2.21029 1.95641 1.95345 1.89467 1.87258 1.87626 1.90861 2.04039 1.82505 1.94540 1.89093 1.87791 1.87718 1.94336 1.95390 1.92159 1.87997 1.88023 1.88203 1.91039 1.96768 1.93367 1.87654 1.88463 1.88828 1.94998 1.96367 1.91245 1.88381 1.87223 1.87806 1.96696 1.91497 1.94399 1.87191 1.88644 1.87594 1.95387 1.90380 1.96307 1.87180 1.89113 1.87642 1.95241 1.94121 1.91826 1.88144 1.88196 1.88623 0.00799 3.12706 -3.12535 -0.00629 -0.00058 3.14111 3.13292 -0.00858 -0.00991 3.12802 -3.13212 0.00581 -1.57606 1.45219 1.54375 -1.71119 0.00440 -3.14107 -3.13328 0.00443 -3.13832 -0.00044 0.00321 3.14103 -3.13423 0.00359 -0.00440 3.13911 3.13309 -0.00658 -0.00518 3.13631 3.14024 -0.00145 0.00072 -3.14001 3.14036 -0.00037 -3.13865 0.00359 0.00210 -3.13885 -0.00369 3.13853 -0.08075 -2.18576 1.98915 -3.09509 1.08308 -1.02519 2.82720 -1.36564 0.65744 -0.44010 1.65025 -2.60985 -1.08858 1.01707 3.11037 1.06267 -3.11486 -1.02156 3.11385 -1.06368 1.02962 3.04554 -1.14993 0.96912 0.89246 2.98017 -1.18396 -1.13749 0.95023 3.06928 -1.01607 1.10620 -3.08853 1.10377 -3.05715 -0.96870 3.13137 -1.02955 1.05891 1.00883 3.09338 -1.11484 -1.04604 1.03851 3.11348 -3.07076 -0.98621 1.08875 1.03520 3.10394 -1.09906 -3.06000 -0.99127 1.08892 -1.03480 1.03393 3.11412 -0.97777 1.12724 -3.06778 3.04686 -1.13131 0.95685 1.01311 3.11812 -1.07690 -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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-0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00012 0.00017 0.00018 0.00012 0.00017 0.00018 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00006 -0.00005 -0.00006 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00015 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00004 0.00019 0.00020 0.00020 0.00021 0.00021 0.00022 0.00017 0.00017 0.00018 2.59699 2.67644 2.05153 2.68515 2.99461 2.67267 2.58018 2.67836 2.67446 2.58647 2.05041 2.04957 2.58474 2.05123 2.67276 2.04687 2.05424 2.47490 3.03732 3.03048 2.90962 2.91285 2.91884 2.90120 2.93045 2.91204 2.06690 2.06662 2.07234 2.07293 2.05946 2.06656 2.07065 2.06408 2.07216 2.06417 2.07280 2.06607 2.06679 2.07181 2.06646 2.06568 2.06592 2.07248 2.11803 2.09932 2.06581 2.05792 2.23663 1.98845 2.11778 2.02507 2.14032 2.07210 2.04838 2.16270 2.09008 2.08227 2.11082 2.11042 2.08066 2.09211 2.08307 2.08752 2.11260 2.07535 2.11950 2.08833 2.08917 2.15791 2.03611 2.06133 2.04549 2.02097 2.21031 1.95641 1.95337 1.89474 1.87257 1.87627 1.90861 2.04038 1.82503 1.94539 1.89095 1.87792 1.87718 1.94337 1.95389 1.92159 1.87997 1.88024 1.88203 1.91039 1.96768 1.93367 1.87654 1.88464 1.88828 1.94998 1.96368 1.91245 1.88380 1.87222 1.87806 1.96697 1.91497 1.94399 1.87191 1.88644 1.87594 1.95386 1.90381 1.96308 1.87180 1.89112 1.87643 1.95239 1.94122 1.91827 1.88145 1.88196 1.88623 0.00797 3.12711 -3.12540 -0.00626 -0.00058 3.14111 3.13294 -0.00856 -0.00988 3.12802 -3.13215 0.00574 -1.57609 1.45216 1.54379 -1.71114 0.00438 -3.14109 -3.13326 0.00445 -3.13828 -0.00044 0.00321 3.14104 -3.13423 0.00360 -0.00441 3.13910 3.13308 -0.00658 -0.00517 3.13632 3.14024 -0.00145 0.00071 -3.14002 3.14035 -0.00038 -3.13866 0.00362 0.00208 -3.13882 -0.00370 3.13855 -0.08063 -2.18559 1.98933 -3.09496 1.08326 -1.02501 2.82707 -1.36576 0.65732 -0.44023 1.65014 -2.60998 -1.08864 1.01702 3.11031 1.06252 -3.11500 -1.02171 3.11370 -1.06382 1.02947 3.04547 -1.15001 0.96905 0.89243 2.98014 -1.18399 -1.13752 0.95019 3.06925 -1.01609 1.10618 -3.08854 1.10379 -3.05712 -0.96866 3.13140 -1.02952 1.05894 1.00877 3.09331 -1.11491 -1.04610 1.03845 3.11341 -3.07084 -0.98630 1.08866 1.03512 3.10386 -1.09912 -3.06009 -0.99135 1.08886 -1.03486 1.03387 3.11408 -0.97758 1.12744 -3.06758 3.04707 -1.13110 0.95707 1.01328 3.11830 -1.07672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000674 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.805724e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 24 28 32 36 40 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 1.3743 1.4163 1.0856 1.4209 1.5847 1.4143 1.3654 1.4173 1.4153 1.3687 1.085 1.0846 1.3678 1.0855 1.4144 1.0832 1.0871 1.3097 1.6073 1.6037 1.5397 1.5414 1.5446 1.5352 1.5507 1.541 1.0938 1.0936 1.0966 1.0969 1.0898 1.0936 1.0957 1.0923 1.0965 1.0923 1.0969 1.0933 1.0937 1.0964 1.0935 1.0931 1.0932 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 17 20 20 24 17 17 17 32 32 36 18 18 18 21 21 22 18 18 18 25 25 26 18 18 18 29 29 30 19 19 19 33 33 34 19 19 19 37 37 38 19 19 19 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 24 28 24 28 28 32 36 40 36 40 40 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 121.3545 120.2817 118.3622 117.9094 128.15 113.9295 121.3401 116.0282 122.6314 118.7226 117.3636 123.9134 119.7528 119.3056 120.9412 120.9179 119.2132 119.8689 119.3508 119.6061 121.043 118.909 121.4384 119.6526 119.7002 123.6392 116.6606 118.1052 117.1977 115.7942 126.6402 112.0942 111.9243 108.5565 107.2907 107.5017 109.3554 116.9059 104.5674 111.4632 108.3423 107.5964 107.5544 111.3466 111.95 110.0993 107.7141 107.7295 107.8323 109.4574 112.7395 110.7911 107.5177 107.9815 108.1905 111.7258 112.51 109.5752 107.9341 107.2708 107.6051 112.6988 109.7199 111.3823 107.2527 108.085 107.4833 111.9485 109.0795 112.4755 107.2464 108.354 107.5112 111.8649 111.2231 109.9082 107.7989 107.8283 108.0733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 19 19 19 2 2 2 18 18 18 17 17 17 24 24 24 28 28 28 17 17 17 20 20 20 28 28 28 17 17 17 20 20 20 24 24 24 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 24 28 20 24 28 32 36 40 32 36 40 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 0.458 179.1671 -179.0696 -0.3604 -0.0335 179.9722 179.5029 -0.4915 -0.5677 179.2224 -179.4572 0.333 -90.3015 83.2043 88.4505 -98.0437 0.2523 -179.9699 -179.5238 0.254 -179.8122 -0.025 0.184 179.968 -179.5782 0.2058 -0.2524 179.8579 179.5128 -0.377 -0.2968 179.6975 179.9228 -0.083 0.0412 -179.9095 179.9294 -0.0214 -179.8313 0.2057 0.1203 -179.8426 -0.2112 179.8248 -4.6265 -125.235 113.9699 -177.3353 62.0562 -58.7389 161.9865 -78.2456 37.6686 -25.2157 94.5522 -149.5336 -62.3713 58.2737 178.2111 60.8866 -178.4684 -58.531 178.4106 -60.9445 58.9929 174.4965 -65.8863 55.5265 51.1341 170.7513 -67.8359 -65.1731 54.4441 175.8569 -58.2165 63.3803 -176.96 63.2412 -175.162 -55.5023 179.4143 -58.9889 60.6709 57.8018 177.2376 -63.8757 -59.9335 59.5023 178.389 -175.9417 -56.5059 62.3808 59.3127 177.8424 -62.9715 -175.3253 -56.7956 62.3905 -59.2899 59.2398 178.4259 -56.0222 64.5862 -175.7706 174.5721 -64.8195 54.8237 58.0468 178.6552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 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 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 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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 C C C C C C H C H H C C H H H N B C C C H H H C H H H C H H H C H H H C H H H C H H H -0.269630 0.542184 -0.823774 0.488322 -0.325368 -0.346305 0.225599 0.167595 0.203809 0.239282 -0.809584 0.268912 0.252044 0.238278 0.250131 0.229816 -0.698102 -0.098368 -0.099434 -0.450784 0.203354 0.187185 0.174142 -0.532654 0.161126 0.133040 0.182432 -0.443301 0.200921 0.177833 0.179771 -0.453376 0.152386 0.161046 0.187107 -0.554000 0.184576 0.177040 0.169197 -0.420156 0.225632 0.185041 0.177036 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.366822 -0.350392 -0.345493 -0.331218 -0.302535 0.001350 0.037074 0.037755 0.043303 0.046273 1.584314 1.315065 1.711229 1.162258 1.274513 1.373763 1.264131 0.129767 0.234748 0.128548 7.383681557961D+02 -0.9443 2.1406 -0.0397 2.3400 -111.4097 -105.8759 -119.4399 -3.5903 -5.8307 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Gaussian 16 GINC-IRENE6054 PENASFRA tbu_quinoline 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 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:20,24,28,32,36,40,6,11,5,8,1,12,4,2,3,18,19,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:43nC3C3C3C3C3C3HC3HHC3C3HHHN2BCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s18;s28;s28;s28;s19;s32;s32;s32;s19;s36;s36;s36;s19;s40;s40;s40;/rC:-3.8362,-.0211,1.1428;-2.6737,-.0748,.4117;-2.1984,1.1307,-.1712;-2.9008,2.3487,-.0184;-4.099,2.3535,.7387;-4.5487,1.192,1.306;-4.226,-.9161,1.6177;-2.3518,3.4981,-.6351;-4.6453,3.2828,.8625;-5.4628,1.1945,1.8898;-1.1829,3.3887,-1.3369;-.5551,2.1245,-1.4267;-2.8623,4.4516,-.543;-.7322,4.2465,-1.821;.3758,2.0234,-1.9789;-1.0322,1.0367,-.8751;-1.7442,-1.3295,.1417;-.5552,-1.6018,1.1883;-2.1958,-2.2858,-1.0639;-.4535,-.4921,2.2507;-.2206,.4748,1.7955;-1.3838,-.3792,2.8143;.3454,-.7261,2.9647;.8159,-1.6948,.4902;1.6058,-1.7821,1.2464;.8955,-2.5593,-.1686;1.0123,-.796,-.1009;-.8445,-2.9271,1.927;-1.8085,-2.8995,2.4471;-.8495,-3.788,1.2548;-.0709,-3.102,2.6842;-1.134,-3.2399,-1.6289;-.7214,-3.9084,-.8699;-1.5794,-3.8692,-2.4092;-.3055,-2.6901,-2.0835;-3.3519,-3.1356,-.4757;-4.1816,-2.5129,-.1291;-3.7454,-3.7955,-1.2577;-3.0256,-3.7677,.3548;-2.768,-1.475,-2.2428;-3.6004,-.8379,-1.9327;-2.0041,-.833,-2.6894;-3.1373,-2.1554,-3.0196; tbu_quinoline Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 18 19 19 19 20 20 20 24 24 24 28 28 28 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 24 28 32 36 40 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 1.3743 1.4163 1.0856 1.4209 1.5847 1.4143 1.3654 1.4173 1.4153 1.3687 1.085 1.0846 1.3678 1.0855 1.4144 1.0832 1.0871 1.3097 1.6073 1.6037 1.5397 1.5414 1.5446 1.5352 1.5507 1.541 1.0938 1.0936 1.0966 1.0969 1.0898 1.0936 1.0957 1.0923 1.0965 1.0923 1.0969 1.0933 1.0937 1.0964 1.0935 1.0931 1.0932 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 17 20 20 24 17 17 17 32 32 36 18 18 18 21 21 22 18 18 18 25 25 26 18 18 18 29 29 30 19 19 19 33 33 34 19 19 19 37 37 38 19 19 19 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 24 28 24 28 28 32 36 40 36 40 40 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 121.3545 120.2817 118.3622 117.9094 128.15 113.9295 121.3401 116.0282 122.6314 118.7226 117.3636 123.9134 119.7528 119.3056 120.9412 120.9179 119.2132 119.8689 119.3508 119.6061 121.043 118.909 121.4384 119.6526 119.7002 123.6392 116.6606 118.1052 117.1977 115.7942 126.6402 112.0942 111.9243 108.5565 107.2907 107.5017 109.3554 116.9059 104.5674 111.4632 108.3423 107.5964 107.5544 111.3466 111.95 110.0993 107.7141 107.7295 107.8323 109.4574 112.7395 110.7911 107.5177 107.9815 108.1905 111.7258 112.51 109.5752 107.9341 107.2708 107.6051 112.6988 109.7199 111.3823 107.2527 108.085 107.4833 111.9485 109.0795 112.4755 107.2464 108.354 107.5112 111.8649 111.2231 109.9082 107.7989 107.8283 108.0733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 19 19 19 2 2 2 18 18 18 17 17 17 24 24 24 28 28 28 17 17 17 20 20 20 28 28 28 17 17 17 20 20 20 24 24 24 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 24 28 20 24 28 32 36 40 32 36 40 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 0.458 179.1671 -179.0696 -0.3604 -0.0335 179.9722 179.5029 -0.4915 -0.5677 179.2224 -179.4572 0.333 -90.3015 83.2043 88.4505 -98.0437 0.2523 -179.9699 -179.5238 0.254 -179.8122 -0.025 0.184 179.968 -179.5782 0.2058 -0.2524 179.8579 179.5128 -0.377 -0.2968 179.6975 179.9228 -0.083 0.0412 -179.9095 179.9294 -0.0214 -179.8313 0.2057 0.1203 -179.8426 -0.2112 179.8248 -4.6265 -125.235 113.9699 -177.3353 62.0562 -58.7389 161.9865 -78.2456 37.6686 -25.2157 94.5522 -149.5336 -62.3713 58.2737 178.2111 60.8866 -178.4684 -58.531 178.4106 -60.9445 58.9929 174.4965 -65.8863 55.5265 51.1341 170.7513 -67.8359 -65.1731 54.4441 175.8569 -58.2165 63.3803 -176.96 63.2412 -175.162 -55.5023 179.4143 -58.9889 60.6709 57.8018 177.2376 -63.8757 -59.9335 59.5023 178.389 -175.9417 -56.5059 62.3808 59.3127 177.8424 -62.9715 -175.3253 -56.7956 62.3905 -59.2899 59.2398 178.4259 -56.0222 64.5862 -175.7706 174.5721 -64.8195 54.8237 58.0468 178.6552 -61.7016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00145 0.00231 0.00261 0.00334 0.00403 0.00451 0.00488 0.01318 0.01402 0.01479 0.01685 0.01839 0.01898 0.02033 0.02195 0.02205 0.02396 0.02481 0.02623 0.02675 0.02768 0.02905 0.03060 0.03842 0.04109 0.04177 0.04433 0.04450 0.04510 0.04557 0.04586 0.04604 0.04647 0.04668 0.04684 0.04727 0.04796 0.04918 0.04961 0.05475 0.05664 0.05880 0.08861 0.10921 0.11200 0.11343 0.11653 0.11750 0.11808 0.11912 0.11924 0.12197 0.12249 0.12294 0.12455 0.12544 0.13235 0.13649 0.13706 0.14017 0.14140 0.14360 0.14572 0.14647 0.15091 0.15541 0.15758 0.16392 0.17033 0.17225 0.17466 0.18109 0.18413 0.18720 0.19609 0.20081 0.20681 0.21353 0.23379 0.24454 0.27047 0.27380 0.27506 0.27793 0.28213 0.28762 0.29887 0.31072 0.32889 0.32941 0.32955 0.33056 0.33105 0.33250 0.33476 0.33646 0.33720 0.33805 0.33833 0.33985 0.34068 0.34232 0.34425 0.34462 0.34502 0.34893 0.35299 0.35375 0.35787 0.35909 0.35943 0.36143 0.36439 0.37741 0.39577 0.40433 0.43134 0.44255 0.47150 0.49670 0.51422 0.53315 0.58179 Angle between quadratic step and forces= 75.40 degrees. 1 2 0.00048570 0.00000012 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.59700 2.67644 2.05153 2.68515 2.99461 2.67267 2.58018 2.67836 2.67446 2.58647 2.05041 2.04957 2.58474 2.05123 2.67277 2.04687 2.05424 2.47490 3.03731 3.03051 2.90961 2.91282 2.91886 2.90120 2.93047 2.91203 2.06690 2.06661 2.07234 2.07293 2.05945 2.06656 2.07065 2.06409 2.07216 2.06417 2.07280 2.06607 2.06679 2.07181 2.06646 2.06568 2.06592 2.07248 2.11804 2.09931 2.06581 2.05791 2.23664 1.98844 2.11778 2.02507 2.14032 2.07210 2.04838 2.16270 2.09008 2.08228 2.11082 2.11042 2.08066 2.09211 2.08306 2.08752 2.11260 2.07535 2.11950 2.08833 2.08916 2.15791 2.03611 2.06133 2.04549 2.02099 2.21029 1.95641 1.95345 1.89467 1.87258 1.87626 1.90861 2.04039 1.82505 1.94540 1.89093 1.87791 1.87718 1.94336 1.95390 1.92159 1.87997 1.88023 1.88203 1.91039 1.96768 1.93367 1.87654 1.88463 1.88828 1.94998 1.96367 1.91245 1.88381 1.87223 1.87806 1.96696 1.91497 1.94399 1.87191 1.88644 1.87594 1.95387 1.90380 1.96307 1.87180 1.89113 1.87642 1.95241 1.94121 1.91826 1.88144 1.88196 1.88623 0.00799 3.12706 -3.12535 -0.00629 -0.00058 3.14111 3.13292 -0.00858 -0.00991 3.12802 -3.13212 0.00581 -1.57606 1.45219 1.54375 -1.71119 0.00440 -3.14107 -3.13328 0.00443 -3.13832 -0.00044 0.00321 3.14103 -3.13423 0.00359 -0.00440 3.13911 3.13309 -0.00658 -0.00518 3.13631 3.14024 -0.00145 0.00072 -3.14001 3.14036 -0.00037 -3.13865 0.00359 0.00210 -3.13885 -0.00369 3.13853 -0.08075 -2.18576 1.98915 -3.09509 1.08308 -1.02519 2.82720 -1.36564 0.65744 -0.44010 1.65025 -2.60985 -1.08858 1.01707 3.11037 1.06267 -3.11486 -1.02156 3.11385 -1.06368 1.02962 3.04554 -1.14993 0.96912 0.89246 2.98017 -1.18396 -1.13749 0.95023 3.06928 -1.01607 1.10620 -3.08853 1.10377 -3.05715 -0.96870 3.13137 -1.02955 1.05891 1.00883 3.09338 -1.11484 -1.04604 1.03851 3.11348 -3.07076 -0.98621 1.08875 1.03520 3.10394 -1.09906 -3.06000 -0.99127 1.08892 -1.03480 1.03393 3.11412 -0.97777 1.12724 -3.06778 3.04686 -1.13131 0.95685 1.01311 3.11812 -1.07690 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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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IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.18D+02 4.39D+00. AX will form 63 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 1.13D+01 4.71D-01. 129 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 3.02D-01 1.11D-01. 129 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 3.38D-03 6.68D-03. 129 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 2.93D-05 4.37D-04. 129 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 2.11D-07 3.04D-05. 129 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 1.31D-09 2.30D-06. 42 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 7.41D-12 1.64D-07. 4 vectors produced by pass 8 Test12= 3.55D-14 1.00D-09 XBig12= 4.22D-14 1.07D-08. 2 vectors produced by pass 9 Test12= 3.55D-14 1.00D-09 XBig12= 2.50D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 951 with 132 vectors. Isotropic polarizability for W= 0.000000 250.68 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|17 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|18 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|19 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|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88464 0.21925 0.22617 0.19198 0.75123 0.50198 0.51593 0.46316 0.46621 0.23228 0.25088 0.32722 -0.27475 0.06617 0.25724 0.02572 0.00681 0.00821 0.01180 0.01491 0.01815 1.10445 0.88444 0.22011 0.23382 0.18281 0.75572 0.50353 0.54303 0.44178 0.48369 0.22182 0.21809 0.30282 -0.28932 -0.14221 -0.12228 -0.13904 0.00861 0.00799 0.01089 0.01202 0.01504 1.10447 0.88465 0.20664 0.23696 0.18770 0.76104 0.48782 0.53574 0.46532 0.40896 0.14490 0.23161 0.27205 0.16300 0.36617 0.01242 0.25557 0.01274 0.01521 0.01681 0.02551 0.02849 1.10437 0.88478 0.21818 0.23212 0.19019 0.75684 0.51167 0.53071 0.47254 0.39152 0.21705 0.19521 0.29755 -0.26984 -0.32590 0.20014 -0.16785 0.01062 0.01023 0.01298 0.01845 0.02011 1.10439 0.88465 0.21339 0.23480 0.19180 0.75226 0.49914 0.52287 0.46670 0.47135 0.23577 0.23069 0.30213 0.22851 -0.04692 0.02773 -0.05174 0.00943 0.00840 0.00884 0.01473 0.01643 1.10443 0.88466 0.21325 0.23636 0.18770 0.75507 0.49535 0.52915 0.45656 0.45383 0.28406 0.15576 0.33130 0.04343 0.07795 0.06392 0.01451 0.00572 0.00797 0.01274 0.01769 0.01490 0.27346 0.49155 0.03364 -0.04885 0.00595 0.01139 0.00726 1.10446 0.88461 0.22106 0.22893 0.18506 0.76089 0.50401 0.52164 0.45091 0.45792 0.22278 0.24486 0.28273 -0.47654 -0.00525 0.17324 0.01129 0.01022 0.00837 0.00897 0.01432 0.01794 0.27165 0.49290 0.03779 -0.03091 0.00743 0.01175 0.00559 0.27239 0.49343 0.02516 -0.05464 0.01192 0.00428 0.00818 1.10437 0.88466 0.22193 0.22869 0.19180 0.75166 0.50727 0.52059 0.46644 0.46969 0.22495 0.23015 0.32645 0.45116 0.07657 0.04178 0.05619 0.00656 0.00791 0.01008 0.01374 0.01694 1.10451 0.88459 0.21618 0.23113 0.18407 0.76271 0.50147 0.51042 0.44714 0.47388 0.26876 0.10663 0.30046 -0.37547 0.03652 -0.01121 0.00247 0.00899 0.01149 0.01729 0.02824 0.02082 0.27138 0.49072 0.02055 -0.05906 0.00677 0.01263 0.00498 0.27130 0.49192 0.01795 -0.04416 0.00639 0.01091 0.00742 0.27374 0.49382 0.02496 -0.06531 0.01211 0.00332 0.00723 1.09561 0.89550 0.24784 0.30030 0.22109 0.88623 0.56554 0.65333 0.51353 0.77526 0.33166 0.41252 0.37956 -0.28437 -0.09208 -0.10742 -0.05910 0.00514 0.00549 0.00724 0.01008 0.00723 1.13305 0.85335 0.14495 0.14574 0.15159 0.66905 0.30783 0.31049 0.31815 0.38626 0.02584 -0.00591 0.01889 0.11604 0.36986 0.36434 0.28084 0.01980 0.02207 0.02275 0.01772 0.02539 1.10441 0.88509 0.21300 0.19979 0.21000 0.72168 0.51706 0.49007 0.51354 0.52138 0.30875 0.29602 0.30459 -0.27568 0.04693 -0.04695 0.02115 0.00959 0.01518 0.01702 0.01530 0.01044 1.10441 0.88508 0.20185 0.20875 0.21217 0.72124 0.49637 0.50687 0.51602 0.52454 0.29977 0.31672 0.29405 -0.22148 -0.13882 0.00747 0.09648 0.01009 0.01493 0.01694 0.01010 0.01589 1.10431 0.88487 0.21663 0.21439 0.21110 0.73526 0.50896 0.50785 0.50191 0.48640 0.34854 0.29442 0.30944 0.05253 0.02198 -0.00244 0.00763 0.00451 0.01591 0.01017 0.01237 0.00403 0.27250 0.47488 0.05511 -0.02817 0.00516 0.01089 0.00628 0.27282 0.47958 0.05814 -0.01996 0.01084 0.00479 0.00660 0.27249 0.47965 0.06585 -0.01383 0.00892 0.00491 0.00788 1.10431 0.88488 0.20508 0.21976 0.21755 0.73365 0.49281 0.51555 0.51252 0.49286 0.27459 0.34832 0.32338 0.15555 0.01020 0.00159 -0.00622 0.00266 0.01359 0.01331 0.01252 0.00420 0.27180 0.48072 0.06967 -0.00521 0.00848 0.00505 0.00836 0.27399 0.47701 0.07208 0.02070 0.00470 0.01023 0.00826 0.27173 0.47222 0.05080 0.00042 0.00467 0.01054 0.00718 1.10432 0.88488 0.21644 0.21037 0.21397 0.73376 0.50956 0.50165 0.50528 0.49962 0.35161 0.27572 0.33463 0.00446 0.02807 0.01939 0.00263 0.00303 0.01378 0.01306 0.01296 0.00409 0.27213 0.48185 0.05022 -0.02696 0.01076 0.00456 0.00652 0.27349 0.47622 0.06395 -0.01413 0.00492 0.00953 0.00818 0.27124 0.47739 0.05961 -0.00987 0.00873 0.00464 0.00849 1.10430 0.88489 0.21575 0.21242 0.21452 0.73406 0.50938 0.50445 0.50581 0.48502 0.29601 0.31155 0.33037 0.11985 -0.02604 0.01196 -0.00779 0.00353 0.01049 0.01507 0.00550 0.01226 0.27364 0.48122 0.06978 0.00014 0.00604 0.00777 0.00902 0.27220 0.47943 0.06754 -0.00201 0.00585 0.00721 0.00875 0.27272 0.47705 0.05783 -0.01673 0.00927 0.00672 0.00603 1.10432 0.88488 0.21056 0.21251 0.21772 0.73344 0.50176 0.50397 0.51300 0.50568 0.29590 0.32922 0.34256 0.12578 0.00704 0.02039 -0.00103 0.00506 0.00883 0.01451 0.00483 0.01308 0.27248 0.47431 0.06496 -0.01885 0.00922 0.00765 0.00567 0.27078 0.47657 0.05801 -0.00438 0.00561 0.00756 0.00882 0.27275 0.47516 0.05645 0.00399 0.00547 0.00740 0.00958 1.10431 0.88489 0.21617 0.21656 0.20934 0.73412 0.50988 0.51087 0.49847 0.49388 0.34436 0.31470 0.29457 0.02072 0.03080 -0.02035 0.01016 0.00720 0.00950 0.01349 0.00246 0.01406 0.27267 0.47589 0.05468 -0.05138 0.00932 0.00771 0.00547 0.27228 0.47352 0.05416 -0.00722 0.00875 0.00782 0.00564 0.27217 0.47986 0.06499 -0.01579 0.00572 0.00756 0.00846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C C H C H H C C H H H N B C C C H H H C H H H C H H H C H H H C H H H C H H H -0.269630 0.542184 -0.823774 0.488322 -0.325368 -0.346305 0.225599 0.167595 0.203809 0.239282 -0.809584 0.268912 0.252044 0.238278 0.250131 0.229816 -0.698102 -0.098368 -0.099434 -0.450784 0.203354 0.187185 0.174142 -0.532654 0.161126 0.133040 0.182432 -0.443301 0.200921 0.177833 0.179771 -0.453376 0.152386 0.161046 0.187107 -0.554000 0.184576 0.177040 0.169197 -0.420156 0.225632 0.185041 0.177036 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 20 24 28 32 36 40 C C C C C C C C C N B C C C C C C C C -0.044031 0.542184 -0.823774 0.488322 -0.121559 -0.107023 0.419639 -0.571306 0.519042 0.229816 -0.698102 -0.098368 -0.099434 0.113897 -0.056055 0.115224 0.047164 -0.023187 0.167553 0.00000 250.984 -2.650 283.353 -34.500 -18.537 217.694 251.728 2.408 260.725 -40.644 -18.680 216.334 -4.4199 -0.0001 0.0001 0.0004 6.3413 9.4263 31.3307 53.2840 65.0857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0270 53.2666 65.0735 74.4966 91.1390 163.4113 165.9424 178.9723 184.3318 205.3602 232.0609 244.1578 263.6413 270.3623 280.6347 291.1639 311.5801 318.3848 320.9770 344.8140 378.9281 392.6047 400.2256 407.1481 416.5219 438.6778 479.6913 485.4314 533.3649 538.6818 565.1766 584.5083 649.8905 668.0158 695.5908 777.2100 781.8326 795.3998 826.0339 831.8267 850.9501 853.7045 924.8152 937.3480 946.7805 952.7779 955.9768 960.8470 964.3427 965.9854 981.2659 985.9455 1009.5365 1019.6736 1023.1620 1028.4799 1042.9823 1053.2033 1057.9778 1079.7207 1103.9679 1160.6175 1193.4647 1201.0133 1211.9305 1218.7480 1234.9295 1237.3600 1266.9063 1275.3826 1293.6025 1306.8458 1352.1381 1393.6830 1396.1553 1398.1123 1403.9628 1409.3125 1425.8434 1432.7433 1435.2721 1462.0035 1481.2700 1482.1293 1488.6765 1489.7747 1492.3683 1493.7169 1503.7789 1506.6300 1510.9408 1513.8302 1516.4432 1524.3608 1528.1657 1550.5583 1650.6849 1665.0830 1685.6618 3020.1159 3022.8724 3022.9683 3025.3886 3026.9673 3029.9788 3084.0929 3092.8900 3094.2275 3096.7478 3099.2568 3099.9280 3116.4584 3119.5887 3122.0024 3124.3279 3128.7128 3154.6238 3166.3820 3176.6946 3187.1786 3187.9169 3205.6831 3217.6144 2.8002 4.0719 4.2297 3.7424 3.3581 1.9321 3.4096 3.5691 3.6913 1.6568 2.0054 1.5054 2.0600 1.1540 1.4870 2.6093 1.5033 1.4750 1.4726 1.1224 2.3118 2.4948 2.2234 2.1204 3.6670 3.7174 2.9412 2.6877 7.1403 5.1803 3.0260 3.6619 6.3007 3.5836 6.3467 1.3386 5.1938 2.9023 1.8186 5.2061 2.8151 2.9728 4.0653 1.5133 1.9578 1.7305 1.7027 1.5310 1.3157 1.2234 1.7164 1.3998 1.3269 1.3517 1.4540 1.3852 2.0932 2.1635 1.5244 2.0577 2.5739 1.3083 1.4016 2.3052 2.4868 2.6409 2.6012 2.1548 2.2003 1.7677 2.4116 3.1400 2.8879 1.2096 1.2189 1.2208 1.2439 2.4164 1.2124 1.2214 3.6007 2.1543 1.0468 1.0490 1.0464 1.0460 1.0466 1.0452 1.0499 1.0531 1.1884 1.1019 1.9480 1.0716 1.0628 4.0623 7.1957 5.7419 6.7727 1.0379 1.0408 1.0406 1.0393 1.0419 1.0411 1.1010 1.0965 1.0968 1.0968 1.0951 1.0950 1.1022 1.1007 1.1023 1.1015 1.0992 1.0963 1.0903 1.0876 1.0901 1.0902 1.0978 1.0972 0.0016 0.0068 0.0106 0.0122 0.0164 0.0304 0.0553 0.0674 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