Gaussian 16 GINC-IRENE3140 ZOUBRITL Quinoline_Me_6NHMe-H2 DZ ES64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 182.95279999999997 0 1 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0346,-.0761,.0285;-2.6637,-.0335,-.0084;-2.0616,1.2569,.0009;-2.8325,2.4437,.0527;-4.2349,2.3444,.0936;-4.5268,-1.0427,.0213;-2.1156,3.6661,.0595;-4.8338,3.2488,.1391;-.7448,3.6625,.0146;-.0605,2.4329,-.0441;-2.6615,4.6033,.1002;-.1813,4.5871,.0197;1.0225,2.3908,-.0898;-.708,1.2912,-.0491;-1.7446,-1.3586,-.0125;-1.2073,-1.7604,1.4545;-2.0579,-2.0672,2.0767;-.5071,-2.6031,1.4306;-.7183,-.9298,1.9764;-2.3159,-2.5579,-.9258;-1.6357,-3.4157,-.9707;-3.256,-2.9227,-.4906;-2.5415,-2.2504,-1.9528;-4.8441,1.0991,.0829;-6.2158,.9941,.1534;-6.721,1.845,-.028;-6.9277,-.232,-.1393;-6.7197,-.9974,.6134;-7.9972,-.0247,-.1095;-6.6809,-.6411,-1.1275;-.7681,-1.0201,-.5818;-.1947,.434,-.0905; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Quinoline_Me_6NHMe-H2.log NProcShared=64 Mem=86GB Chk=Quinoline_Me_6NHMe-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Quinoline_Me_6NHMe-H2 DZ 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 32 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3721 1.0848 1.428 1.424 1.6126 1.4161 1.355 1.4066 1.4171 1.0857 1.3863 1.3715 1.0854 1.4084 1.0828 1.0848 1.3125 1.0 1.6131 1.6121 1.18 1.0977 1.0959 1.096 1.0956 1.0983 1.0955 1.3776 1.0061 1.4477 1.0934 1.0899 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 32 32 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 118.7386 122.8097 118.451 116.7655 122.9567 120.2467 121.9773 116.4248 121.5972 118.9869 116.5968 124.4163 119.494 120.0884 120.4168 120.2137 119.3805 120.4058 119.2916 121.1873 119.5207 121.3839 121.3241 117.2918 120.9744 119.5128 119.5128 113.0926 114.2543 103.7195 116.6128 103.5639 103.4918 109.0858 112.6167 113.1352 107.0083 106.7136 107.9423 112.6848 109.0173 113.2773 106.7156 108.0137 106.7671 119.3712 120.2403 120.3736 115.2378 122.9502 115.6508 111.11 108.4175 112.7708 107.5193 108.4297 108.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 26 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 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 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-23.2899 96.7853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00103 0.00235 0.00244 0.00939 0.01425 0.01735 0.01909 0.01976 0.01979 0.02054 0.02098 0.02117 0.02131 0.02147 0.02242 0.02259 0.02276 0.02442 0.02514 0.02946 0.03854 0.04737 0.05000 0.05111 0.05332 0.05379 0.05985 0.07214 0.07616 0.10990 0.14272 0.15424 0.15640 0.15953 0.15987 0.15999 0.16001 0.16001 0.16004 0.16012 0.16027 0.16077 0.16101 0.16118 0.16402 0.17509 0.17599 0.22023 0.22205 0.22613 0.22892 0.23236 0.23535 0.24139 0.24433 0.24741 0.25579 0.25943 0.26317 0.31116 0.33895 0.33939 0.34090 0.34134 0.34160 0.34201 0.34393 0.34822 0.35237 0.35344 0.35414 0.35463 0.35538 0.35697 0.38283 0.38708 0.41396 0.41719 0.43336 0.44123 0.44496 0.46578 0.46979 0.48271 0.48874 0.49597 0.52999 0.55940 0.62197 -1.92388023e-08 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 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 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 2.60000 2.05109 2.70737 2.69214 3.09323 2.68840 2.57385 2.65419 2.67480 2.05232 2.62981 2.60698 2.05260 2.63852 2.04568 2.04464 2.50540 1.95102 3.10632 3.08035 2.37817 2.07801 2.07551 2.08018 2.07457 2.08118 2.07647 2.58382 1.90115 2.73230 2.06989 2.06098 2.07421 2.05593 2.16492 2.06229 1.99775 2.18128 2.10170 2.16339 2.05608 2.06372 2.06771 2.04688 2.16859 2.08732 2.08712 2.10874 2.11624 2.07645 2.09049 2.08205 2.11796 2.08313 2.15830 2.07882 2.04605 2.17843 1.95712 2.14650 1.88221 1.95889 1.87882 1.95700 1.89161 1.89275 1.94203 1.93888 1.99200 1.86490 1.85624 1.86275 1.93881 1.95812 1.97989 1.84938 1.86644 1.86355 2.08518 2.09700 2.10086 2.03772 2.16858 2.04330 1.94475 1.89261 1.96360 1.88092 1.88972 1.88979 3.13293 -0.08396 -0.01885 3.04745 0.00123 -3.12212 3.13260 0.00925 0.02704 -3.11203 -3.04302 0.10110 -1.64277 0.52131 2.60281 1.41934 -2.69977 -0.61827 -0.01717 3.12442 3.12188 -0.01971 -3.12794 0.06390 0.01603 -3.07531 3.13742 -0.00251 -0.00417 3.13909 0.00654 -3.13612 -3.13505 0.00547 0.01016 3.13347 -3.12975 -0.00644 0.01136 -3.14123 -3.12915 0.00145 3.11829 -0.01608 -0.01253 3.13628 0.00223 3.08833 -3.13260 -0.04650 1.10514 -3.10256 -0.99563 -1.06008 1.01540 3.12234 3.13441 -1.07330 1.03364 3.07674 -1.14000 0.97364 -1.08461 0.98183 3.09547 1.00342 3.06986 -1.09968 -3.00058 -0.14338 0.15942 3.01662 1.12894 -3.08689 -0.99714 -2.29788 -0.23052 1.85923 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00001 -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 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2.70737 2.69214 3.09323 2.68841 2.57384 2.65420 2.67479 2.05232 2.62980 2.60699 2.05260 2.63851 2.04568 2.04464 2.50542 1.95098 3.10632 3.08035 2.37810 2.07800 2.07551 2.08018 2.07457 2.08117 2.07647 2.58383 1.90115 2.73230 2.06988 2.06098 2.07422 2.05593 2.16493 2.06228 1.99775 2.18130 2.10169 2.16339 2.05608 2.06371 2.06771 2.04689 2.16859 2.08732 2.08712 2.10875 2.11624 2.07645 2.09049 2.08204 2.11796 2.08313 2.15832 2.07882 2.04603 2.17843 1.95717 2.14645 1.88226 1.95886 1.87879 1.95695 1.89162 1.89278 1.94204 1.93882 1.99206 1.86489 1.85624 1.86274 1.93881 1.95809 1.97990 1.84939 1.86644 1.86357 2.08518 2.09700 2.10086 2.03766 2.16854 2.04324 1.94470 1.89261 1.96365 1.88090 1.88972 1.88981 3.13285 -0.08395 -0.01887 3.04752 0.00125 -3.12212 3.13268 0.00931 0.02704 -3.11200 -3.04310 0.10105 -1.64315 0.52090 2.60240 1.41905 -2.70009 -0.61858 -0.01716 3.12443 3.12186 -0.01973 -3.12794 0.06389 0.01605 -3.07530 3.13743 -0.00251 -0.00416 3.13908 0.00655 -3.13612 -3.13505 0.00547 0.01016 3.13349 -3.12976 -0.00643 0.01137 -3.14122 -3.12914 0.00145 3.11828 -0.01609 -0.01253 3.13628 0.00222 3.08833 -3.13261 -0.04650 1.10524 -3.10250 -0.99558 -1.05996 1.01549 3.12240 3.13451 -1.07323 1.03369 3.07679 -1.13996 0.97369 -1.08454 0.98190 3.09554 1.00350 3.06994 -1.09960 -3.00004 -0.14348 0.15994 3.01650 1.12862 -3.08726 -0.99746 -2.29884 -0.23153 1.85827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001217 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.238762e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 32 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3759 1.0854 1.4327 1.4246 1.6369 1.4226 1.362 1.4045 1.4154 1.086 1.3916 1.3796 1.0862 1.3962 1.0825 1.082 1.3258 1.0324 1.6438 1.6301 1.2585 1.0996 1.0983 1.1008 1.0978 1.1013 1.0988 1.3673 1.006 1.4459 1.0953 1.0906 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 32 32 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.7959 124.041 118.1606 114.4629 124.9779 120.4187 123.9531 117.8045 118.2422 118.471 117.2778 124.2512 119.5949 119.5831 120.8219 121.2517 118.9721 119.7762 119.2925 121.3502 119.3543 123.6616 119.1074 117.2298 124.8147 112.1345 122.9852 107.8424 112.2359 107.6482 112.1276 108.3813 108.4467 111.2701 111.0895 114.1334 106.8508 106.3546 106.7279 111.0857 112.1919 113.4393 105.9618 106.9394 106.7738 119.4721 120.1493 120.3703 116.7525 124.2503 117.0726 111.4258 108.4386 112.5059 107.7688 108.273 108.2768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 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 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 32 10 32 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 32 3 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 179.5036 -4.8105 -1.0798 174.6061 0.0703 -178.8845 179.4849 0.5302 1.549 -178.306 -174.3522 5.7927 -94.1239 29.8687 149.1299 81.3219 -154.6855 -35.4243 -0.9839 179.0161 178.8705 -1.1294 -179.218 3.6612 0.9185 -176.2023 179.7612 -0.1435 -0.2389 179.8564 0.3749 -179.6867 -179.6251 0.3134 0.5823 179.5347 -179.3213 -0.3689 0.6508 -179.979 -179.2872 0.0831 178.6649 -0.9213 -0.7181 179.6958 0.1279 176.9481 -179.4846 -2.6644 63.32 -177.7637 -57.0453 -60.738 58.1783 178.8967 179.5882 -61.4955 59.2229 176.2843 -65.3174 55.7853 -62.1437 56.2546 177.3573 57.4919 175.8902 -63.0071 -171.9208 -8.215 9.134 172.8397 64.6832 -176.8658 -57.132 -131.6586 -13.2076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 7 No pseudopotential on this center. 26 1 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 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 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 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0346,-.0761,.0286;-2.6637,-.0335,-.0084;-2.0616,1.2569,.0009;-2.8325,2.4437,.0527;-4.2349,2.3444,.0936;-4.5268,-1.0427,.0213;-2.1156,3.6661,.0595;-4.8338,3.2488,.1391;-.7448,3.6625,.0146;-.0605,2.4329,-.0441;-2.6615,4.6033,.1002;-.1813,4.5871,.0197;1.0225,2.3908,-.0898;-.708,1.2912,-.0492;-1.7446,-1.3586,-.0125;-1.2073,-1.7603,1.4544;-2.0579,-2.0672,2.0767;-.5071,-2.6031,1.4306;-.7183,-.9298,1.9764;-2.3159,-2.5579,-.9258;-1.6357,-3.4157,-.9707;-3.256,-2.9227,-.4906;-2.5415,-2.2504,-1.9528;-4.844,1.0991,.0829;-6.2158,.9941,.1534;-6.721,1.8449,-.0281;-6.9277,-.232,-.1393;-6.7197,-.9974,.6134;-7.9972,-.0247,-.1095;-6.6809,-.6411,-1.1275;-.7681,-1.0201,-.5818;-.1947,.434,-.0905; 0.000000 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1S|2S|3PX|3PY|3PZ 1.99655 0.67498 0.76386 0.72640 0.57681 0.52464 0.25344 0.23026 0.46135 0.00278 0.00455 0.00248 0.00877 0.01527 1.99701 0.68705 0.76988 0.76789 0.48039 0.53546 0.14341 0.13479 0.34248 0.00259 0.00670 0.00478 0.01224 0.00871 1.99650 0.68658 0.67359 0.79712 0.59211 0.39256 0.07929 0.18295 0.39114 0.00409 0.00934 0.00663 0.02163 0.01531 1.99660 0.68318 0.77186 0.74650 0.56652 0.43719 0.17569 0.07469 0.39824 0.00310 0.01032 0.00404 0.01107 0.01433 1.99642 0.66358 0.72927 0.72988 0.64556 0.47891 0.25699 0.23566 0.49796 0.00295 0.00430 0.00336 0.00997 0.01126 0.52949 0.34179 0.00288 0.00700 0.00278 1.99654 0.68899 0.76859 0.75344 0.52077 0.48672 0.19008 0.25857 0.38843 0.00274 0.00632 0.00316 0.01067 0.01274 0.52901 0.33726 0.00343 0.00573 0.00338 1.99655 0.67525 0.75841 0.74444 0.58008 0.52218 0.18531 0.25584 0.43576 0.00293 0.00499 0.00324 0.00955 0.01265 1.99622 0.69066 0.76295 0.72570 0.56264 0.39368 0.22383 0.12470 0.36526 0.00387 0.00352 0.01132 0.01699 0.01612 0.52948 0.29615 0.00336 0.00622 0.00232 0.52800 0.28957 0.00329 0.00626 0.00268 0.52826 0.26080 0.00801 0.00128 0.00254 1.99720 0.77242 0.84986 0.86443 0.82681 0.86026 0.36174 0.34246 0.57072 0.00268 0.00854 0.00502 0.01094 0.01147 1.99660 0.49358 0.50393 0.51988 0.52854 0.23196 0.15430 0.14483 0.15472 0.01270 0.01065 0.00811 0.00758 0.01501 1.99662 0.64663 0.67614 0.67049 0.72946 0.62643 0.33742 0.33203 0.40661 0.00293 0.00685 0.00447 0.00225 0.00804 0.52407 0.39348 0.00515 0.00262 0.00412 0.52394 0.38502 0.00390 0.00489 0.00309 0.52627 0.41208 0.00327 0.00479 0.00392 1.99660 0.64461 0.68174 0.71789 0.68421 0.63805 0.34997 0.39869 0.34150 0.00711 0.00534 0.00182 0.00283 0.00722 0.52415 0.38813 0.00430 0.00510 0.00256 0.52480 0.40093 0.00500 0.00334 0.00368 0.52503 0.39611 0.00286 0.00311 0.00593 1.99655 0.69082 0.70441 0.78837 0.53916 0.37261 0.02356 0.11984 0.35371 0.00398 0.01721 0.00734 0.01851 0.01502 1.99685 0.74228 0.78104 0.78058 1.00330 0.82326 0.35108 0.37220 0.71506 0.00303 0.00473 0.00301 0.00918 0.01099 0.51448 0.16979 0.00609 0.01013 0.00834 1.99623 0.65498 0.70660 0.65667 0.73254 0.55976 0.30433 0.21998 0.34571 0.00876 0.00253 0.01579 0.00994 0.00898 0.52828 0.31111 0.00226 0.00397 0.00456 0.52984 0.31502 0.00678 0.00173 0.00247 0.52775 0.31878 0.00221 0.00250 0.00606 0.51801 0.72398 0.00255 0.00110 0.00188 0.47565 0.17294 0.00503 0.01723 0.00532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H H -0.242140 0.106627 0.151169 0.106653 -0.266073 0.116061 -0.087757 0.121186 -0.187186 0.102534 0.162474 0.170200 0.199121 -0.484558 0.217622 -0.446382 0.070564 0.079159 0.049680 -0.477583 0.075765 0.062249 0.066961 0.348903 -0.596599 0.291173 -0.222788 0.149810 0.144161 0.142690 -0.247521 0.323827 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.334947 -0.328735 -0.313910 -0.297946 -0.269637 -0.017202 0.042235 0.090831 0.157056 0.161301 1.135385 1.352272 1.038245 1.203772 1.429207 1.499181 1.446212 1.435538 1.057441 1.583258 5.975857256629D+02 -1.9576 9.5426 -0.1875 9.7432 -51.4458 -78.4601 -98.6698 -14.3816 0.5635 -0.1620 24.7461 -2.2682 -22.4779 -14.3816 0.5635 -0.1620 452.7688 -74.3417 -14.8627 232.5937 4.1820 -11.6123 275.1131 -64.2434 5.0155 1.6295 -4290.4509 -2132.6450 -291.2768 51.5382 48.5570 190.3908 -12.3058 -11.5656 -22.0725 -1338.3355 -1239.4510 -501.8103 -18.1153 -33.0508 151.5639 0 -601.6897836 9.86E-9 4.968E-6 18.3981005,-1.6863619,-16.7117386,-10.6923687,0.4189232,-0.120458 C01 [X(C12H17B1N2)] -0.7701663 3.7543659 -0.073778 0.000003996 -0.000000950 -0.000000378 0.000002980 0.000004859 -0.000004275 0.000003527 -0.000002405 -0.000000133 -0.000001185 0.000011935 -0.000003520 -0.000002571 -0.000002043 0.000001044 -0.000000605 -0.000001339 0.000000161 -0.000008180 -0.000006641 -0.000003874 -0.000001915 -0.000001158 -0.000004250 0.000003651 -0.000002559 -0.000003716 -0.000001903 0.000015417 -0.000001272 -0.000002781 0.000000919 -0.000005146 -0.000005631 0.000003853 -0.000004281 -0.000001789 -0.000001363 -0.000001396 -0.000006422 -0.000011591 -0.000001947 0.000011035 0.000002241 0.000007616 -0.000005110 0.000008409 0.000003672 0.000005879 0.000001989 -0.000000767 0.000004273 0.000001407 0.000001470 0.000001780 0.000001681 0.000001181 -0.000006195 -0.000000234 0.000004724 0.000005489 -0.000001258 0.000004238 0.000007510 0.000003800 0.000003368 0.000004010 -0.000003078 0.000001690 -0.000008917 -0.000004024 0.000009774 0.000005068 -0.000003849 -0.000013460 -0.000000721 -0.000003707 -0.000007521 0.000000928 -0.000001044 0.000006205 0.000003956 -0.000002159 -0.000001513 0.000000789 -0.000004722 0.000003652 -0.000001584 -0.000003949 -0.000001548 -0.000009842 -0.000003969 0.000008042 0.000000482 0.000005534 0.000002160 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0053,-.0694,-.0849;-2.6299,-.0463,-.1149;-2.0602,1.2576,-.0464;-2.8225,2.4523,.0777;-4.2229,2.3521,.1159;-4.4966,-1.0355,-.1423;-2.1088,3.6722,.1548;-4.8226,3.2522,.2142;-.7304,3.6995,.1035;-.0284,2.5013,-.0408;-2.6633,4.6008,.2552;-.183,4.6315,.1626;1.0498,2.4425,-.1098;-.7035,1.3621,-.1066;-1.669,-1.3714,-.1186;-1.2486,-1.6931,1.4376;-2.1301,-1.9439,2.0453;-.5681,-2.5534,1.4934;-.7464,-.8581,1.9499;-2.3821,-2.6484,-.8384;-1.6983,-3.5057,-.8891;-3.2663,-2.9987,-.2831;-2.7137,-2.4422,-1.8655;-4.8247,1.1002,.0294;-6.1862,.9831,.0746;-6.716,1.8372,.0287;-6.905,-.2502,-.1552;-6.6796,-.9944,.6163;-7.9742,-.0396,-.1122;-6.6802,-.6913,-1.1349;-.6253,-1.0841,-.7604;-.2493,.4475,-.2588; Gaussian 16 GINC-IRENE3140 ZOUBRITL Quinoline_Me_6NHMe-H2 DZ ES64L-G16RevC.01 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 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0053,-.0694,-.0849;-2.6299,-.0463,-.1149;-2.0602,1.2576,-.0464;-2.8225,2.4523,.0777;-4.2229,2.3521,.1159;-4.4966,-1.0355,-.1423;-2.1088,3.6722,.1548;-4.8226,3.2522,.2142;-.7304,3.6995,.1035;-.0284,2.5013,-.0408;-2.6633,4.6008,.2552;-.183,4.6315,.1626;1.0498,2.4425,-.1098;-.7035,1.3621,-.1066;-1.669,-1.3714,-.1186;-1.2486,-1.6931,1.4376;-2.1301,-1.9439,2.0453;-.5681,-2.5534,1.4934;-.7464,-.8581,1.9499;-2.3821,-2.6484,-.8384;-1.6983,-3.5057,-.8891;-3.2663,-2.9987,-.2831;-2.7137,-2.4422,-1.8655;-4.8247,1.1002,.0294;-6.1862,.9831,.0746;-6.716,1.8372,.0287;-6.905,-.2502,-.1552;-6.6796,-.9944,.6163;-7.9742,-.0396,-.1122;-6.6802,-.6913,-1.1349;-.6253,-1.0841,-.7604;-.2493,.4475,-.2588; Quinoline_Me_6NHMe-H2 DZ 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 32 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3759 1.0854 1.4327 1.4246 1.6369 1.4226 1.362 1.4045 1.4154 1.086 1.3916 1.3796 1.0862 1.3962 1.0825 1.082 1.3258 1.0324 1.6438 1.6301 1.2585 1.0996 1.0983 1.1008 1.0978 1.1013 1.0988 1.3673 1.006 1.4459 1.0953 1.0906 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 32 32 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.7959 124.041 118.1606 114.4629 124.9779 120.4187 123.9531 117.8045 118.2422 118.471 117.2778 124.2512 119.5949 119.5831 120.8219 121.2517 118.9721 119.7762 119.2925 121.3502 119.3543 123.6616 119.1074 117.2298 124.8147 112.1345 122.9852 107.8424 112.2359 107.6482 112.1276 108.3813 108.4467 111.2701 111.0895 114.1334 106.8508 106.3546 106.7279 111.0857 112.1919 113.4393 105.9618 106.9394 106.7738 119.4721 120.1493 120.3703 116.7525 124.2503 117.0726 111.4258 108.4386 112.5059 107.7688 108.273 108.2768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 26 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 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 32 10 32 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 32 3 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 30 179.5036 -4.8105 -1.0798 174.6061 0.0703 -178.8845 179.4849 0.5302 1.549 -178.306 -174.3522 5.7927 -94.1239 29.8687 149.1299 81.3219 -154.6855 -35.4243 -0.9839 179.0161 178.8705 -1.1294 -179.218 3.6612 0.9185 -176.2023 179.7612 -0.1435 -0.2389 179.8564 0.3749 -179.6867 -179.6251 0.3134 0.5823 179.5347 -179.3213 -0.3689 0.6508 -179.979 -179.2872 0.0831 178.6649 -0.9213 -0.7181 179.6958 0.1279 176.9481 -179.4846 -2.6644 63.32 -177.7637 -57.0453 -60.738 58.1783 178.8967 179.5882 -61.4955 59.2229 176.2843 -65.3174 55.7853 -62.1437 56.2546 177.3573 57.4919 175.8902 -63.0071 -171.9208 -8.215 9.134 172.8397 64.6832 -176.8658 -57.132 -131.6586 -13.2076 106.5262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00107 0.00225 0.00251 0.00284 0.01175 0.01340 0.01416 0.01507 0.01576 0.01729 0.01878 0.02006 0.02117 0.02297 0.02363 0.02476 0.02688 0.02803 0.02983 0.03073 0.03328 0.03522 0.03855 0.04043 0.04126 0.04217 0.04841 0.06345 0.06385 0.09607 0.09944 0.10459 0.10608 0.11159 0.11344 0.11469 0.11799 0.12157 0.12447 0.12556 0.12810 0.13091 0.13380 0.13543 0.14996 0.16202 0.16618 0.17567 0.18031 0.18217 0.19141 0.19839 0.20289 0.20614 0.20794 0.21060 0.21617 0.23197 0.24166 0.25785 0.30069 0.32672 0.32773 0.32817 0.33162 0.33181 0.33344 0.33816 0.33855 0.33907 0.35372 0.36455 0.36532 0.37095 0.37447 0.37757 0.38451 0.38792 0.39960 0.41518 0.42522 0.44574 0.45825 0.48978 0.50929 0.51755 0.53417 0.54290 0.56828 Angle between quadratic step and forces= 65.89 degrees. 1 2 0.00052287 0.00000039 0.00000025 0.00000003 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 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 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 2.60000 2.05109 2.70737 2.69214 3.09323 2.68840 2.57385 2.65419 2.67480 2.05232 2.62981 2.60698 2.05260 2.63852 2.04568 2.04464 2.50540 1.95102 3.10632 3.08035 2.37817 2.07801 2.07551 2.08018 2.07457 2.08118 2.07647 2.58382 1.90115 2.73230 2.06989 2.06098 2.07421 2.05593 2.16492 2.06229 1.99775 2.18128 2.10170 2.16339 2.05608 2.06372 2.06771 2.04688 2.16859 2.08732 2.08712 2.10874 2.11624 2.07645 2.09049 2.08205 2.11796 2.08313 2.15830 2.07882 2.04605 2.17843 1.95712 2.14650 1.88221 1.95889 1.87882 1.95700 1.89161 1.89275 1.94203 1.93888 1.99200 1.86490 1.85624 1.86275 1.93881 1.95812 1.97989 1.84938 1.86644 1.86355 2.08518 2.09700 2.10086 2.03772 2.16858 2.04330 1.94475 1.89261 1.96360 1.88092 1.88972 1.88979 3.13293 -0.08396 -0.01885 3.04745 0.00123 -3.12212 3.13260 0.00925 0.02704 -3.11203 -3.04302 0.10110 -1.64277 0.52131 2.60281 1.41934 -2.69977 -0.61827 -0.01717 3.12442 3.12188 -0.01971 -3.12794 0.06390 0.01603 -3.07531 3.13742 -0.00251 -0.00417 3.13909 0.00654 -3.13612 -3.13505 0.00547 0.01016 3.13347 -3.12975 -0.00644 0.01136 -3.14123 -3.12915 0.00145 3.11829 -0.01608 -0.01253 3.13628 0.00223 3.08833 -3.13260 -0.04650 1.10514 -3.10256 -0.99563 -1.06008 1.01540 3.12234 3.13441 -1.07330 1.03364 3.07674 -1.14000 0.97364 -1.08461 0.98183 3.09547 1.00342 3.06986 -1.09968 -3.00058 -0.14338 0.15942 3.01662 1.12894 -3.08689 -0.99714 -2.29788 -0.23052 1.85923 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00003 0.00004 -0.00000 -0.00004 -0.00001 0.00005 -0.00005 0.00010 -0.00004 -0.00004 -0.00004 -0.00001 0.00003 0.00003 -0.00009 0.00006 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00000 0.00009 0.00012 0.00009 -0.00005 0.00000 0.00006 -0.00002 -0.00000 0.00002 -0.00016 -0.00005 -0.00004 0.00007 0.00005 -0.00007 0.00017 0.00005 -0.00002 0.00004 -0.00013 -0.00007 -0.00047 -0.00048 -0.00050 -0.00035 -0.00036 -0.00038 0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00006 -0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00013 -0.00002 0.00011 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00012 0.00007 0.00003 0.00013 0.00008 0.00004 0.00012 0.00007 0.00003 0.00001 -0.00000 0.00002 0.00008 0.00007 0.00009 0.00007 0.00005 0.00007 0.00011 0.00139 -0.00002 0.00126 -0.00195 -0.00201 -0.00195 -0.00067 -0.00073 -0.00067 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00003 -0.00004 -0.00002 0.00001 -0.00009 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00000 -0.00004 -0.00001 0.00005 -0.00005 0.00010 -0.00004 -0.00004 -0.00004 -0.00001 0.00003 0.00003 -0.00009 0.00006 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00000 0.00009 0.00012 0.00009 -0.00005 0.00000 0.00006 -0.00002 -0.00000 0.00002 -0.00016 -0.00005 -0.00004 0.00007 0.00005 -0.00007 0.00017 0.00005 -0.00002 0.00004 -0.00013 -0.00007 -0.00047 -0.00048 -0.00050 -0.00035 -0.00036 -0.00038 0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00006 -0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00013 -0.00002 0.00011 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00012 0.00007 0.00003 0.00013 0.00008 0.00004 0.00012 0.00007 0.00003 0.00001 -0.00000 0.00002 0.00008 0.00007 0.00009 0.00007 0.00005 0.00007 0.00011 0.00139 -0.00002 0.00126 -0.00195 -0.00201 -0.00195 -0.00067 -0.00073 -0.00067 2.59999 2.05109 2.70738 2.69213 3.09323 2.68842 2.57383 2.65420 2.67478 2.05232 2.62982 2.60700 2.05260 2.63850 2.04568 2.04464 2.50543 1.95098 3.10630 3.08036 2.37807 2.07800 2.07552 2.08017 2.07458 2.08117 2.07647 2.58377 1.90114 2.73225 2.06988 2.06098 2.07422 2.05593 2.16493 2.06228 1.99776 2.18129 2.10169 2.16339 2.05607 2.06373 2.06771 2.04687 2.16861 2.08732 2.08712 2.10874 2.11625 2.07646 2.09047 2.08205 2.11793 2.08315 2.15834 2.07881 2.04601 2.17842 1.95717 2.14645 1.88231 1.95884 1.87878 1.95695 1.89160 1.89278 1.94206 1.93879 1.99207 1.86489 1.85626 1.86273 1.93881 1.95807 1.97991 1.84940 1.86643 1.86358 2.08517 2.09702 2.10085 2.03781 2.16870 2.04339 1.94470 1.89261 1.96366 1.88090 1.88972 1.88981 3.13277 -0.08401 -0.01889 3.04752 0.00128 -3.12219 3.13278 0.00930 0.02702 -3.11199 -3.04315 0.10103 -1.64325 0.52082 2.60231 1.41898 -2.70013 -0.61865 -0.01710 3.12445 3.12189 -0.01974 -3.12797 0.06390 0.01606 -3.07525 3.13738 -0.00256 -0.00416 3.13908 0.00656 -3.13612 -3.13508 0.00543 0.01016 3.13360 -3.12976 -0.00633 0.01137 -3.14123 -3.12913 0.00145 3.11828 -0.01609 -0.01253 3.13628 0.00223 3.08829 -3.13261 -0.04654 1.10526 -3.10249 -0.99560 -1.05995 1.01549 3.12237 3.13453 -1.07322 1.03366 3.07675 -1.14001 0.97365 -1.08453 0.98190 3.09556 1.00349 3.06992 -1.09961 -3.00047 -0.14199 0.15940 3.01788 1.12698 -3.08890 -0.99909 -2.29855 -0.23124 1.85857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003174 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.897806e-08 0.000000 1.375860 0.000000 2.354967 1.424617 0.000000 2.790060 2.513433 1.422642 0.000000 2.439482 2.888434 2.429350 1.404539 0.000000 1.085389 2.112775 3.347223 3.875040 3.408364 0.000000 4.201640 3.764537 2.423458 1.415446 2.492800 5.287021 0.000000 3.433685 3.974429 3.417217 2.158445 1.086041 4.314761 2.746825 0.000000 4.996429 4.205543 2.784473 2.435726 3.743426 6.055116 1.379555 4.118061 0.000000 4.735582 3.641911 2.382178 2.797070 4.200142 5.699475 2.395314 4.859412 1.396245 0.000000 4.871046 4.661921 3.410499 2.161646 2.740202 5.940256 1.086189 2.546226 2.138056 3.382089 0.000000 6.063781 5.286426 3.866589 3.423898 4.638896 7.128476 2.151505 4.840637 1.082526 2.145516 2.482242 0.000000 5.644781 4.442321 3.328610 3.876851 5.278338 6.546743 3.399845 5.936844 2.189725 1.081975 4.310305 2.527026 0.000000 3.598800 2.386382 1.362021 2.390151 3.662795 4.487493 2.716588 4.543419 2.346961 1.325803 3.802745 3.321497 2.059406 0.000000 2.674773 1.636869 2.658992 3.998797 4.521267 2.847573 5.070190 5.606572 5.161853 4.206620 6.065968 6.190547 4.683806 2.899101 0.000000 3.543094 2.651459 3.401123 4.638002 5.191972 3.671303 5.583190 6.222999 5.579258 4.611606 6.558372 6.539208 4.977925 3.466404 1.643792 0.000000 3.401133 2.918423 3.824920 4.866004 5.153422 3.348370 5.925834 6.132027 6.130057 5.341191 6.806023 7.111369 5.830638 4.194722 2.285324 1.099637 0.000000 4.524938 3.622590 4.372768 5.669554 6.270437 4.518058 6.551630 7.310366 6.407558 5.309848 7.556802 7.317233 5.490588 4.231973 2.282016 1.098311 1.765132 0.000000 3.922068 2.910347 3.191824 4.332986 5.074955 4.298048 5.059922 6.043421 4.917472 3.970367 6.028813 5.800675 4.285162 3.026649 2.322372 1.100781 1.761422 1.764645 0.000000 3.139086 2.712159 3.998479 5.201023 5.413320 2.749073 6.404010 6.471544 6.626502 5.717936 7.336601 7.670384 6.182647 4.408762 1.630053 2.716188 2.979177 2.955799 3.695259 0.000000 4.216356 3.665421 4.850875 6.139833 6.457400 3.806672 7.265109 7.526513 7.337411 6.292252 8.243600 8.343699 6.598523 5.029719 2.269332 2.983616 3.352135 2.803733 3.997010 1.097816 0.000000 3.027550 3.024858 4.430218 5.480930 5.450194 2.321137 6.784723 6.460830 7.172535 6.386853 7.642328 8.241658 6.947260 5.061173 2.286065 2.955787 2.797327 3.261049 3.989750 1.101314 1.755863 0.000000 3.235542 2.968475 4.174295 5.267259 5.402624 2.850729 6.467882 6.418571 6.747621 5.914241 7.355495 7.781710 6.411414 4.648367 2.299876 3.690296 3.985352 3.987252 4.575655 1.098820 1.765090 1.766007 0.000000 1.432678 2.480407 2.770058 2.416464 1.391634 2.167578 3.742607 2.159838 4.850208 4.997252 4.120259 5.833796 6.027491 4.131767 4.011150 4.751224 4.537792 5.797466 4.914888 4.557613 5.642114 4.396287 4.538226 0.000000 2.426893 3.707142 4.136961 3.670593 2.393784 2.641309 4.885014 2.650923 6.094675 6.343280 5.052844 7.025489 7.384017 5.498812 5.097672 5.779284 5.376205 6.788444 6.041438 5.337892 6.420313 4.950615 5.249247 1.367301 0.000000 3.315997 4.501549 4.692364 3.942094 2.547168 3.634113 4.960833 2.370961 6.269025 6.720871 4.910538 7.106805 7.790574 6.032761 5.982348 6.658831 6.276446 7.695352 6.825828 6.297210 7.386910 5.948341 6.157793 2.029784 1.006044 0.000000 2.906181 4.280085 5.075189 4.901485 3.746819 2.533140 6.203642 4.091364 7.334290 7.407506 6.456980 8.313687 8.398255 6.407826 5.354738 6.050893 5.523602 6.941020 6.536742 5.164735 6.184375 4.561808 5.029496 2.487031 1.445868 2.103972 0.000000 2.915333 4.222931 5.181669 5.200667 4.181390 2.311375 6.548465 4.652193 7.595227 7.542518 6.896871 8.605932 8.490121 6.464459 5.078149 5.536987 4.862252 6.367845 6.082740 4.829129 5.778112 4.059135 4.897246 2.858738 2.108876 2.892092 1.095341 0.000000 3.969121 5.344257 6.054967 5.725847 4.454622 3.617467 6.946336 4.568821 8.154670 8.342457 7.062104 9.088298 9.359084 7.404568 6.444271 7.097142 6.514193 7.984152 7.560635 6.213302 7.211447 5.563242 6.043068 3.352370 2.068215 2.263827 1.090626 1.765890 0.000000 2.940122 4.226197 5.131011 5.121910 4.106606 2.423096 6.449866 4.562998 7.497415 7.458911 6.787729 8.498745 8.403750 6.402670 5.158169 6.092885 5.690854 6.908853 6.689788 4.732008 5.727199 4.207620 4.396804 2.829799 2.123741 2.783518 1.097626 1.777214 1.773439 0.000000 3.593036 2.347792 2.837661 4.246948 5.051541 3.920613 5.065686 6.113152 4.862140 3.705293 6.123980 5.806561 3.958050 2.533303 1.258471 2.364417 3.297767 2.691023 2.722362 2.353513 2.651796 3.296636 2.725244 4.798951 5.991176 6.800925 6.363583 6.209427 7.450950 6.079094 0.000000 3.795381 2.435584 1.995165 3.279335 4.422407 4.500322 3.745335 5.385667 3.307270 2.077040 4.831289 4.205663 2.385266 1.032436 2.311725 2.908346 3.816417 3.489594 2.613420 3.803874 4.257401 4.580310 4.123786 4.630732 5.970384 6.620590 6.692964 6.647825 7.741636 6.589441 1.655007 0.000000 0.7139211 0.5280756 0.3231712 1 -601.689783618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1992151167. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.31D-14 1.01D-09 XBig12= 1.39D+02 6.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.31D-14 1.01D-09 XBig12= 9.95D+00 3.68D-01. 96 vectors produced by pass 2 Test12= 1.31D-14 1.01D-09 XBig12= 1.55D-01 5.81D-02. 96 vectors produced by pass 3 Test12= 1.31D-14 1.01D-09 XBig12= 1.20D-03 4.19D-03. 96 vectors produced by pass 4 Test12= 1.31D-14 1.01D-09 XBig12= 6.50D-06 3.47D-04. 96 vectors produced by pass 5 Test12= 1.31D-14 1.01D-09 XBig12= 2.83D-08 1.69D-05. 81 vectors produced by pass 6 Test12= 1.31D-14 1.01D-09 XBig12= 1.37D-10 1.01D-06. 15 vectors produced by pass 7 Test12= 1.31D-14 1.01D-09 XBig12= 5.36D-13 5.07D-08. 3 vectors produced by pass 8 Test12= 1.31D-14 1.01D-09 XBig12= 2.10D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 675 with 99 vectors. Isotropic polarizability for W= 0.000000 190.33 Bohr**3. 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-0.00191 -0.00001 -0.00018 0.00012 -0.00040 0.00062 -0.00013 0.00019 -0.00014 0.00019 -0.00078 0.07720 0.08226 0.21425 0.10490 0.03526 -0.01040 0.00298 0.03160 -0.03036 -0.02064 0.11296 0.13763 0.33286 0.19111 0.06599 -0.04856 -0.05704 0.11043 0.08550 -0.02271 -0.00282 -0.00088 -0.00331 -0.00339 -0.00110 -0.00011 0.00057 0.00063 0.00444 -0.00019 -0.00037 -0.00327 0.00392 0.00087 0.00008 -0.00076 -0.00077 -0.00108 0.00421 0.00046 -0.00079 0.00249 0.00566 -0.00039 -0.00015 -0.00021 -0.00022 0.00025 0.00112 0.00024 -0.00494 -0.01894 -0.00017 0.00057 0.00257 -0.00666 0.00147 0.00417 0.10705 0.01521 0.00807 -0.00037 0.09384 0.02889 0.01050 -0.02250 0.00344 0.03676 0.78111 0.13595 0.00038 0.00038 -0.00161 -0.00023 0.00003 0.00062 0.00061 0.00123 0.00662 0.00156 -0.00244 -0.00153 -0.01068 -0.00308 -0.00085 -0.00114 -0.00020 -0.00250 -0.00304 -0.00074 0.00206 -0.00085 -0.00199 -0.00352 -0.00227 0.01050 0.00241 0.00613 -0.00227 0.00643 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99655 0.67498 0.76386 0.72640 0.57681 0.52464 0.25344 0.23026 0.46135 0.00278 0.00455 0.00248 0.00877 0.01527 1.99701 0.68705 0.76988 0.76789 0.48039 0.53546 0.14341 0.13479 0.34248 0.00259 0.00670 0.00478 0.01224 0.00871 1.99650 0.68658 0.67359 0.79712 0.59211 0.39256 0.07929 0.18295 0.39114 0.00409 0.00934 0.00663 0.02163 0.01531 1.99660 0.68318 0.77186 0.74651 0.56652 0.43719 0.17569 0.07469 0.39824 0.00310 0.01032 0.00404 0.01107 0.01433 1.99642 0.66358 0.72927 0.72988 0.64556 0.47891 0.25699 0.23566 0.49796 0.00295 0.00430 0.00336 0.00997 0.01126 0.52949 0.34179 0.00288 0.00700 0.00278 1.99654 0.68899 0.76859 0.75344 0.52077 0.48672 0.19008 0.25857 0.38843 0.00274 0.00632 0.00316 0.01067 0.01274 0.52901 0.33726 0.00343 0.00573 0.00338 1.99655 0.67525 0.75841 0.74444 0.58008 0.52218 0.18531 0.25584 0.43576 0.00293 0.00499 0.00324 0.00955 0.01265 1.99622 0.69066 0.76295 0.72570 0.56264 0.39368 0.22383 0.12470 0.36526 0.00387 0.00352 0.01132 0.01699 0.01612 0.52948 0.29615 0.00336 0.00622 0.00232 0.52800 0.28957 0.00329 0.00626 0.00268 0.52826 0.26080 0.00801 0.00128 0.00254 1.99720 0.77242 0.84986 0.86443 0.82681 0.86026 0.36174 0.34246 0.57072 0.00268 0.00854 0.00502 0.01094 0.01147 1.99660 0.49358 0.50393 0.51988 0.52854 0.23196 0.15430 0.14483 0.15472 0.01270 0.01065 0.00811 0.00758 0.01501 1.99662 0.64663 0.67614 0.67050 0.72946 0.62643 0.33742 0.33203 0.40661 0.00293 0.00685 0.00447 0.00225 0.00804 0.52407 0.39348 0.00515 0.00262 0.00412 0.52394 0.38502 0.00390 0.00489 0.00309 0.52627 0.41208 0.00327 0.00479 0.00392 1.99660 0.64461 0.68174 0.71789 0.68421 0.63805 0.34997 0.39869 0.34150 0.00711 0.00534 0.00182 0.00283 0.00722 0.52415 0.38813 0.00430 0.00510 0.00256 0.52480 0.40093 0.00500 0.00334 0.00368 0.52503 0.39611 0.00286 0.00311 0.00593 1.99655 0.69082 0.70441 0.78837 0.53916 0.37261 0.02356 0.11984 0.35371 0.00398 0.01721 0.00734 0.01851 0.01502 1.99685 0.74229 0.78104 0.78058 1.00330 0.82326 0.35108 0.37220 0.71506 0.00303 0.00473 0.00301 0.00918 0.01099 0.51448 0.16979 0.00609 0.01013 0.00834 1.99623 0.65498 0.70660 0.65667 0.73254 0.55976 0.30433 0.21998 0.34571 0.00876 0.00253 0.01579 0.00994 0.00898 0.52828 0.31111 0.00226 0.00397 0.00456 0.52984 0.31502 0.00678 0.00173 0.00247 0.52775 0.31878 0.00221 0.00250 0.00606 0.51801 0.72398 0.00255 0.00110 0.00188 0.47565 0.17294 0.00503 0.01723 0.00532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H H -0.242140 0.106628 0.151169 0.106653 -0.266073 0.116061 -0.087758 0.121186 -0.187187 0.102534 0.162474 0.170200 0.199121 -0.484556 0.217622 -0.446382 0.070564 0.079159 0.049681 -0.477584 0.075765 0.062249 0.066961 0.348903 -0.596600 0.291173 -0.222788 0.149810 0.144161 0.142690 -0.247521 0.323827 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 C C C C C C C C N B C C C N C -0.126080 0.106628 0.151169 0.106653 -0.144887 0.074716 -0.016987 0.301655 -0.160730 -0.029900 -0.246979 -0.272609 0.348903 -0.305426 0.213873 -0.00000 257.839 34.349 222.451 1.138 6.674 90.698 245.454 26.004 206.163 -2.627 6.735 98.034 -13.9573 -5.7658 0.0005 0.0006 0.0010 11.5668 27.2505 57.6588 96.2009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4331 57.6412 96.1713 119.1533 136.9444 180.0651 191.9305 208.8853 213.0865 232.0639 246.3067 271.2877 308.8050 328.5316 343.5435 392.3962 434.0154 439.6126 496.0924 546.9126 552.9533 603.0593 614.4947 647.1612 660.3984 749.3387 767.1933 777.5956 782.7930 797.8798 817.0250 836.8216 870.1084 912.9663 927.5991 933.6000 954.3921 977.8253 1002.6721 1011.1055 1024.1363 1057.8717 1091.3881 1109.1192 1126.1928 1161.6467 1177.6187 1189.4601 1215.3411 1236.2903 1254.9560 1279.5039 1322.9559 1329.7502 1338.3034 1356.4260 1396.1142 1447.0755 1459.4354 1476.5550 1488.3569 1498.1157 1501.1103 1502.6177 1504.9672 1507.2499 1517.6203 1535.5572 1566.3249 1605.0917 1663.2038 1676.7797 1695.9378 2144.5015 3005.7012 3009.5312 3039.8023 3070.1566 3073.5417 3092.6883 3096.9818 3107.2404 3171.9624 3210.8075 3220.2148 3227.7865 3260.2183 3278.9652 3321.2497 3705.5542 2.6670 3.1887 3.1084 3.7423 3.0658 2.6988 1.9666 1.6575 1.1373 1.0452 2.4302 2.2846 2.9132 1.9732 2.0881 3.5080 3.9467 3.4907 3.1931 4.0121 4.2982 4.1372 3.7247 5.4600 2.4861 1.3913 1.8341 3.6619 2.6631 1.4430 1.5833 1.6363 2.7303 1.7362 2.0332 1.4576 2.2969 2.1380 2.7635 1.3671 1.2639 2.1816 2.1608 1.9216 1.7016 1.2806 1.3791 1.6106 1.4515 1.7018 1.4009 1.5323 2.5167 1.3056 1.2902 1.7744 2.1718 3.1819 2.7568 2.0192 1.0533 1.3662 1.1765 1.0570 1.2969 1.0620 1.9490 1.1405 2.2331 2.7269 6.5046 5.2426 5.3930 1.0764 1.0381 1.0395 1.0403 1.0984 1.0956 1.0998 1.0996 1.1017 1.1002 1.0915 1.0912 1.0889 1.0929 1.0978 1.0835 1.0775 0.0009 0.0062 0.0169 0.0313 0.0339 0.0516 0.0427 0.0426 0.0304 0.0332 0.0869 0.0991 0.1637 0.1255 0.1452 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AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0053,-.0694,-.0849;-2.6299,-.0463,-.1149;-2.0602,1.2576,-.0464;-2.8225,2.4523,.0777;-4.2229,2.3521,.1159;-4.4966,-1.0355,-.1423;-2.1088,3.6722,.1548;-4.8226,3.2522,.2142;-.7304,3.6995,.1035;-.0284,2.5013,-.0408;-2.6633,4.6008,.2552;-.183,4.6315,.1626;1.0498,2.4425,-.1098;-.7035,1.3621,-.1066;-1.669,-1.3714,-.1186;-1.2486,-1.6931,1.4376;-2.1301,-1.9439,2.0453;-.5681,-2.5534,1.4934;-.7464,-.8581,1.9499;-2.3821,-2.6484,-.8384;-1.6983,-3.5057,-.8891;-3.2663,-2.9987,-.2831;-2.7137,-2.4422,-1.8655;-4.8247,1.1002,.0294;-6.1862,.9831,.0746;-6.716,1.8372,.0287;-6.905,-.2502,-.1552;-6.6796,-.9944,.6163;-7.9742,-.0396,-.1122;-6.6802,-.6913,-1.1349;-.6253,-1.0841,-.7604;-.2493,.4475,-.2588; Gaussian 16 GINC-IRENE3140 ZOUBRITL Quinoline_Me_6NHMe-H2 ES64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0053,-.0694,-.0849;-2.6299,-.0463,-.1149;-2.0602,1.2576,-.0464;-2.8225,2.4523,.0777;-4.2229,2.3521,.1159;-4.4966,-1.0355,-.1423;-2.1088,3.6722,.1548;-4.8226,3.2522,.2142;-.7304,3.6995,.1035;-.0284,2.5013,-.0408;-2.6633,4.6008,.2552;-.183,4.6315,.1626;1.0498,2.4425,-.1098;-.7035,1.3621,-.1066;-1.669,-1.3714,-.1186;-1.2486,-1.6931,1.4376;-2.1301,-1.9439,2.0453;-.5681,-2.5534,1.4934;-.7464,-.8581,1.9499;-2.3821,-2.6484,-.8384;-1.6983,-3.5057,-.8891;-3.2663,-2.9987,-.2831;-2.7137,-2.4422,-1.8655;-4.8247,1.1002,.0294;-6.1862,.9831,.0746;-6.716,1.8372,.0287;-6.905,-.2502,-.1552;-6.6796,-.9944,.6163;-7.9742,-.0396,-.1122;-6.6802,-.6913,-1.1349;-.6253,-1.0841,-.7604;-.2493,.4475,-.2588; NProcShared=64 Mem=86GB OldChk=Quinoline_Me_6NHMe-H2_DZ.chk Chk=Quinoline_Me_6NHMe-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Quinoline_Me_6NHMe-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me_6NHMe-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00192 0.00258 0.00283 0.00427 0.01171 0.01359 0.01379 0.01509 0.01582 0.01738 0.01900 0.02007 0.02108 0.02302 0.02376 0.02474 0.02717 0.02806 0.02973 0.03074 0.03269 0.03552 0.03874 0.04066 0.04120 0.04204 0.04833 0.06343 0.06384 0.09742 0.09934 0.10455 0.10609 0.11167 0.11354 0.11556 0.11808 0.12176 0.12452 0.12562 0.12812 0.13104 0.13377 0.13597 0.15009 0.16154 0.16621 0.17570 0.18054 0.18228 0.19157 0.19848 0.20289 0.20607 0.20830 0.21075 0.21577 0.23259 0.24226 0.25733 0.30058 0.32668 0.32788 0.32817 0.33172 0.33184 0.33348 0.33828 0.33859 0.33930 0.35386 0.36456 0.36537 0.37099 0.37446 0.37764 0.38493 0.38720 0.39953 0.41498 0.42508 0.44493 0.45792 0.48995 0.50680 0.51709 0.53185 0.54376 0.57182 -9.54033353e-10 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 A1 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2.10066 2.16052 2.05867 2.06399 2.06912 2.04723 2.16684 2.08701 2.08735 2.10883 2.11579 2.07691 2.09048 2.08191 2.11859 2.08263 2.15779 2.08005 2.04533 2.17713 1.96496 2.14000 1.88185 1.96050 1.87943 1.95422 1.89193 1.89342 1.93705 1.93883 1.99420 1.86637 1.85705 1.86352 1.93851 1.95669 1.97705 1.85149 1.86644 1.86648 2.08478 2.09554 2.10271 2.03849 2.16873 2.04266 1.94439 1.89114 1.96053 1.88155 1.89326 1.89067 3.13355 -0.08366 -0.01802 3.04796 -0.00122 -3.12392 3.13037 0.00767 0.02812 -3.11072 -3.04159 0.10275 -1.66722 0.49416 2.57785 1.39469 -2.72711 -0.64342 -0.01859 3.12275 3.12025 -0.02160 -3.12642 0.06452 0.01777 -3.07447 3.13704 -0.00270 -0.00428 3.13917 0.00748 -3.13534 -3.13438 0.00598 0.01218 3.13480 -3.12754 -0.00492 0.01164 -3.14105 -3.12872 0.00178 3.11794 -0.01664 -0.01279 3.13582 0.00175 3.08924 -3.13328 -0.04578 1.11454 -3.09460 -0.98513 -1.05065 1.02340 3.13287 -3.13869 -1.06465 1.04483 3.07880 -1.13642 0.97791 -1.08387 0.98410 3.09843 1.00330 3.07127 -1.09759 -3.00744 -0.14915 0.15324 3.01154 1.13125 -3.08494 -0.99696 -2.29426 -0.22726 1.86072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001917 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.487334e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 32 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3739 1.0841 1.4309 1.4228 1.6348 1.42 1.3605 1.4034 1.4135 1.0848 1.3889 1.377 1.0851 1.394 1.0813 1.0811 1.3233 1.0299 1.6432 1.6281 1.256 1.0992 1.0977 1.1 1.0972 1.1006 1.0983 1.3672 1.005 1.4468 1.0938 1.0896 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 32 32 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.8785 123.9838 118.1353 114.6117 124.8855 120.361 123.7888 117.9534 118.2576 118.5521 117.2972 124.1507 119.5767 119.5962 120.827 121.2261 118.9983 119.7756 119.2849 121.386 119.3262 123.632 119.1779 117.1889 124.7406 112.5821 122.6144 107.8203 112.329 107.686 111.9697 108.3998 108.4826 110.9838 111.0877 114.2573 106.9353 106.4021 106.7725 111.0681 112.1107 113.2769 106.0826 106.9392 106.9411 119.4489 120.0657 120.4764 116.7989 124.2606 117.0379 111.4056 108.3545 112.3295 107.8052 108.476 108.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 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 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 32 10 32 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 32 3 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 179.5405 -4.7948 -1.0319 174.6328 -0.068 -178.9865 179.3582 0.4398 1.6086 -178.2341 -174.2703 5.887 -95.4925 28.3459 147.7314 79.9391 -156.2225 -36.837 -1.0623 178.9225 178.78 -1.2352 -179.1324 3.6944 1.016 -176.1572 179.7384 -0.1546 -0.2453 179.8617 0.4273 -179.6427 -179.5888 0.3412 0.6955 179.6094 -179.1962 -0.2823 0.6662 -179.9691 -179.2633 0.1014 178.6459 -0.9521 -0.732 179.67 0.1002 177.0014 -179.5234 -2.6223 63.86 -177.3059 -56.4417 -60.1957 58.6384 179.5026 -179.8294 -60.9953 59.8689 176.4063 -65.1079 56.0342 -62.098 56.3878 177.5299 57.4871 175.9729 -62.885 -172.3237 -8.5317 8.7691 172.5611 64.8089 -176.7602 -57.1285 -131.4345 -13.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 7 No pseudopotential on this center. 26 1 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 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0.000000 1.375860 0.000000 2.354967 1.424617 0.000000 2.790060 2.513433 1.422642 0.000000 2.439482 2.888434 2.429350 1.404539 0.000000 1.085389 2.112775 3.347223 3.875040 3.408364 0.000000 4.201640 3.764537 2.423458 1.415446 2.492800 5.287021 0.000000 3.433685 3.974429 3.417217 2.158445 1.086041 4.314761 2.746825 0.000000 4.996429 4.205543 2.784473 2.435726 3.743426 6.055116 1.379555 4.118061 0.000000 4.735582 3.641911 2.382178 2.797070 4.200142 5.699475 2.395314 4.859412 1.396245 0.000000 4.871046 4.661921 3.410499 2.161646 2.740202 5.940256 1.086189 2.546226 2.138056 3.382089 0.000000 6.063781 5.286426 3.866589 3.423898 4.638896 7.128476 2.151505 4.840637 1.082526 2.145516 2.482242 0.000000 5.644781 4.442321 3.328610 3.876851 5.278338 6.546743 3.399845 5.936844 2.189725 1.081975 4.310305 2.527026 0.000000 3.598800 2.386382 1.362021 2.390151 3.662795 4.487493 2.716588 4.543419 2.346961 1.325803 3.802745 3.321497 2.059406 0.000000 2.674773 1.636869 2.658992 3.998797 4.521267 2.847573 5.070190 5.606572 5.161853 4.206620 6.065968 6.190547 4.683806 2.899101 0.000000 3.543094 2.651459 3.401123 4.638002 5.191972 3.671303 5.583190 6.222999 5.579258 4.611606 6.558372 6.539208 4.977925 3.466404 1.643792 0.000000 3.401133 2.918423 3.824920 4.866004 5.153422 3.348370 5.925834 6.132027 6.130057 5.341191 6.806023 7.111369 5.830638 4.194722 2.285324 1.099637 0.000000 4.524938 3.622590 4.372768 5.669554 6.270437 4.518058 6.551630 7.310366 6.407558 5.309848 7.556802 7.317233 5.490588 4.231973 2.282016 1.098311 1.765132 0.000000 3.922068 2.910347 3.191824 4.332986 5.074955 4.298048 5.059922 6.043421 4.917472 3.970367 6.028813 5.800675 4.285162 3.026649 2.322372 1.100781 1.761422 1.764645 0.000000 3.139086 2.712159 3.998479 5.201023 5.413320 2.749073 6.404010 6.471544 6.626502 5.717936 7.336601 7.670384 6.182647 4.408762 1.630053 2.716188 2.979177 2.955799 3.695259 0.000000 4.216356 3.665421 4.850875 6.139833 6.457400 3.806672 7.265109 7.526513 7.337411 6.292252 8.243600 8.343699 6.598523 5.029719 2.269332 2.983616 3.352135 2.803733 3.997010 1.097816 0.000000 3.027550 3.024858 4.430218 5.480930 5.450194 2.321137 6.784723 6.460830 7.172535 6.386853 7.642328 8.241658 6.947260 5.061173 2.286065 2.955787 2.797327 3.261049 3.989750 1.101314 1.755863 0.000000 3.235542 2.968475 4.174295 5.267259 5.402624 2.850729 6.467882 6.418571 6.747621 5.914241 7.355495 7.781710 6.411414 4.648367 2.299876 3.690296 3.985352 3.987252 4.575655 1.098820 1.765090 1.766007 0.000000 1.432678 2.480407 2.770058 2.416464 1.391634 2.167578 3.742607 2.159838 4.850208 4.997252 4.120259 5.833796 6.027491 4.131767 4.011150 4.751224 4.537792 5.797466 4.914888 4.557613 5.642114 4.396287 4.538226 0.000000 2.426893 3.707142 4.136961 3.670593 2.393784 2.641309 4.885014 2.650923 6.094675 6.343280 5.052844 7.025489 7.384017 5.498812 5.097672 5.779284 5.376205 6.788444 6.041438 5.337892 6.420313 4.950615 5.249247 1.367301 0.000000 3.315997 4.501549 4.692364 3.942094 2.547168 3.634113 4.960833 2.370961 6.269025 6.720871 4.910538 7.106805 7.790574 6.032761 5.982348 6.658831 6.276446 7.695352 6.825828 6.297210 7.386910 5.948341 6.157793 2.029784 1.006044 0.000000 2.906181 4.280085 5.075189 4.901485 3.746819 2.533140 6.203642 4.091364 7.334290 7.407506 6.456980 8.313687 8.398255 6.407826 5.354738 6.050893 5.523602 6.941020 6.536742 5.164735 6.184375 4.561808 5.029496 2.487031 1.445868 2.103972 0.000000 2.915333 4.222931 5.181669 5.200667 4.181390 2.311375 6.548465 4.652193 7.595227 7.542518 6.896871 8.605932 8.490121 6.464459 5.078149 5.536987 4.862252 6.367845 6.082740 4.829129 5.778112 4.059135 4.897246 2.858738 2.108876 2.892092 1.095341 0.000000 3.969121 5.344257 6.054967 5.725847 4.454622 3.617467 6.946336 4.568821 8.154670 8.342457 7.062104 9.088298 9.359084 7.404568 6.444271 7.097142 6.514193 7.984152 7.560635 6.213302 7.211447 5.563242 6.043068 3.352370 2.068215 2.263827 1.090626 1.765890 0.000000 2.940122 4.226197 5.131011 5.121910 4.106606 2.423096 6.449866 4.562998 7.497415 7.458911 6.787729 8.498745 8.403750 6.402670 5.158169 6.092885 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88467 0.24061 0.22410 0.17466 0.75212 0.53110 0.51696 0.44227 0.46877 0.23959 0.22387 0.39146 -0.79307 -0.03675 0.24755 -0.00434 0.00389 0.00767 0.00430 0.01413 0.02559 1.10463 0.88454 0.24073 0.23624 0.14250 0.77016 0.54069 0.54826 0.37271 0.46390 0.21186 0.18180 0.31422 -0.01923 -0.06600 -0.23125 -0.08557 0.00363 0.01144 0.00810 0.02042 0.01660 1.10443 0.88472 0.20598 0.24921 0.17847 0.76332 0.48013 0.56056 0.46015 0.40108 0.06105 0.14353 0.34077 1.17022 0.33439 0.40544 0.12393 0.00599 0.01481 0.01130 0.03534 0.02605 1.10439 0.88477 0.23976 0.23074 0.16803 0.75926 0.54215 0.52989 0.44199 0.37945 0.25619 0.16063 0.35193 -1.32702 -0.12199 0.19453 -0.12225 0.00446 0.01762 0.00718 0.02090 0.02599 1.10423 0.88482 0.22617 0.22723 0.19811 0.73876 0.51364 0.51108 0.49232 0.43358 0.20617 0.21131 0.41902 0.28867 0.14905 0.09234 0.05655 0.00414 0.00750 0.00569 0.01600 0.01904 0.27317 0.47976 0.06480 -0.04261 0.00619 0.01360 0.00606 1.10450 0.88460 0.24200 0.23389 0.15572 0.76472 0.53862 0.53187 0.40266 0.45644 0.15334 0.21270 0.33226 -0.59537 -0.02966 0.09406 0.04363 0.00377 0.01079 0.00539 0.01759 0.02210 0.27072 0.49558 0.05399 -0.04036 0.00732 0.01136 0.00735 1.10434 0.88470 0.23861 0.23165 0.17485 0.74886 0.53219 0.52355 0.44885 0.47995 0.17968 0.25610 0.37365 0.33323 0.09526 0.07513 -0.00710 0.00397 0.00861 0.00530 0.01557 0.02206 1.10445 0.88463 0.23831 0.22767 0.16953 0.76151 0.53200 0.50701 0.43293 0.45068 0.19318 0.08548 0.31716 -0.14487 0.10419 0.01141 0.02382 0.00547 0.00574 0.01814 0.02732 0.02330 0.27082 0.49080 0.01610 -0.04700 0.00698 0.01240 0.00501 0.27048 0.48685 0.00189 -0.05069 0.00680 0.01234 0.00588 0.27023 0.48491 -0.00382 -0.05973 0.01559 0.00321 0.00545 1.09529 0.89581 0.26710 0.27248 0.26343 0.85889 0.60809 0.61753 0.60568 0.65363 0.31435 0.30723 0.51518 -0.22841 -0.07301 -0.19131 -0.05514 0.00238 0.00699 0.00404 0.01068 0.01086 1.13188 0.85523 0.15782 0.16398 0.16788 0.58169 0.36134 0.37514 0.38802 0.22102 0.16581 0.13134 0.13647 0.17232 0.01913 0.01826 0.03093 0.02642 0.02291 0.01878 0.01720 0.02846 1.10435 0.88490 0.20768 0.20566 0.22411 0.73213 0.48951 0.48435 0.52788 0.50195 0.34906 0.34385 0.38474 0.11048 0.02148 0.02085 -0.03681 0.00464 0.00992 0.00648 0.00295 0.01091 0.27032 0.48817 0.09133 -0.01590 0.00966 0.00538 0.00828 0.27049 0.48740 0.09195 0.01304 0.00777 0.00941 0.00631 0.27131 0.49380 0.11301 -0.00356 0.00659 0.00921 0.00790 1.10432 0.88494 0.20928 0.22092 0.20935 0.72977 0.49449 0.52067 0.49413 0.51575 0.36130 0.38899 0.34155 0.07104 0.01329 -0.00515 -0.01745 0.00961 0.00777 0.00289 0.00439 0.00994 0.27049 0.48804 0.08548 -0.01475 0.00823 0.01008 0.00533 0.27036 0.49361 0.10359 -0.00638 0.00963 0.00672 0.00732 0.27086 0.48800 0.09570 0.00256 0.00608 0.00626 0.01108 1.10455 0.88475 0.21575 0.24741 0.15973 0.76785 0.50154 0.55662 0.42118 0.34406 0.02843 0.12555 0.31019 0.09140 0.00706 0.17303 0.01441 0.00575 0.02758 0.01257 0.03111 0.02585 1.09517 0.89610 0.24219 0.24272 0.32727 0.82671 0.56415 0.56798 0.71376 0.66866 0.30732 0.35114 0.62866 -0.15713 -0.03213 -0.04471 0.00477 0.00261 0.00406 0.00253 0.00874 0.00991 0.27265 0.40123 -0.02426 -0.01582 0.01041 0.01627 0.01559 1.10434 0.88499 0.21596 0.19644 0.22498 0.73339 0.51302 0.48269 0.53225 0.49457 0.31197 0.20385 0.33645 0.08875 0.04584 -0.00979 0.01412 0.01238 0.00395 0.02251 0.01374 0.01279 0.27262 0.48026 0.05070 -0.00897 0.00472 0.00795 0.00886 0.27221 0.48673 0.03401 -0.01038 0.01279 0.00370 0.00534 0.27228 0.47886 0.04494 -0.00722 0.00462 0.00510 0.01161 0.25915 0.56800 0.34278 -0.05779 0.00484 0.00223 0.00397 0.25084 0.38290 0.02981 0.00322 0.00910 0.02798 0.00950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H H 0.336462 0.329615 -1.960858 1.251396 -0.805420 0.199031 0.414369 0.194046 -0.729001 0.020948 0.244892 0.266457 0.284169 0.238253 -0.192015 -0.591053 0.142754 0.113625 0.101737 -0.571790 0.147104 0.115148 0.119465 -0.056375 -0.230470 0.323934 -0.439172 0.183861 0.195598 0.189812 -0.123168 0.286647 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.343956 -0.338798 -0.323508 -0.307922 -0.278224 -0.028303 0.029649 0.033414 0.040408 0.047702 1.145041 1.365497 1.047971 1.195250 1.435267 1.456886 1.373603 0.133121 0.142882 0.132796 5.991176237450D+02 -1.8705 9.6785 -0.1984 9.8596 -53.6358 -80.6893 -101.5558 -14.5313 0.3794 0.0082 24.9912 -2.0623 -22.9289 -14.5313 0.3794 0.0082 469.3227 -70.1223 -16.5812 239.4192 3.6419 -11.3552 282.2823 -64.3145 6.2048 1.9098 -4425.1288 -2187.7747 -314.1860 62.0973 46.1779 176.9059 -13.4923 -14.1593 -23.4177 -1375.2287 -1273.1069 -520.3010 -20.5328 -39.8015 154.1730 0 -601.8209175 3.661E-9 2.288E-6 18.5803355,-1.5332947,-17.0470408,-10.8036749,0.2820391,0.0060789 C01 [X(C12H17B1N2)] -0.7358987 3.8078277 -0.0780724 0.000000049 -0.000000862 0.000001271 0.000000032 -0.000000091 0.000000261 -0.000000424 0.000000377 -0.000001553 -0.000001131 0.000000080 -0.000002558 -0.000001040 -0.000000591 -0.000001569 0.000000731 -0.000001103 0.000002531 -0.000001825 0.000000567 -0.000004412 -0.000001478 -0.000000875 -0.000002302 -0.000001751 0.000001268 -0.000005260 -0.000001232 0.000001549 -0.000004228 -0.000002203 0.000000396 -0.000005180 -0.000002292 0.000001668 -0.000006698 -0.000001249 0.000002031 -0.000004813 -0.000000712 0.000000891 -0.000002198 0.000000306 0.000000053 -0.000000187 0.000002063 0.000002733 0.000001398 0.000004339 0.000004009 0.000001639 0.000002502 0.000003057 0.000002223 0.000001840 0.000003553 0.000000079 0.000001000 -0.000000505 0.000003452 0.000001567 -0.000000365 0.000003796 0.000000563 -0.000001421 0.000006164 0.000000455 -0.000002229 0.000003332 -0.000000679 -0.000001067 0.000000277 -0.000000172 -0.000001801 0.000001283 -0.000000773 -0.000002187 0.000000493 0.000000249 -0.000002409 0.000003138 0.000001089 -0.000001457 0.000003862 0.000000159 -0.000003042 0.000003512 -0.000000112 -0.000003511 0.000003509 0.000000394 0.000000176 0.000000539 -0.000000264 0.000001109 -0.000001799 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0056,-.0689,-.0901;-2.6323,-.0456,-.1193;-2.0601,1.255,-.0461;-2.8214,2.4466,.083;-4.2209,2.3478,.12;-4.4976,-1.033,-.1506;-2.1095,3.6649,.1669;-4.8187,3.2472,.2225;-.7337,3.6927,.116;-.0327,2.4973,-.0348;-2.6637,4.5918,.272;-.1865,4.6231,.1804;1.0446,2.4396,-.1043;-.705,1.3598,-.1067;-1.6746,-1.3704,-.1269;-1.2258,-1.6754,1.4241;-2.0979,-1.9268,2.0441;-.5395,-2.5305,1.4759;-.7225,-.8338,1.9227;-2.4012,-2.655,-.8144;-1.7193,-3.513,-.866;-3.2751,-2.9943,-.2379;-2.7489,-2.4606,-1.838;-4.8231,1.0997,.027;-6.1846,.9818,.069;-6.7147,1.8349,.0318;-6.9034,-.2502,-.1735;-6.6808,-.9995,.5917;-7.9713,-.0384,-.1317;-6.6753,-.6789,-1.1562;-.6449,-1.0931,-.7903;-.2446,.4519,-.263; Gaussian 16 GINC-IRENE3140 ZOUBRITL Quinoline_Me_6NHMe-H2 ES64L-G16RevC.01 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 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:32nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHCHHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;s14;/rC:-4.0056,-.0689,-.0901;-2.6323,-.0456,-.1193;-2.0601,1.255,-.0461;-2.8214,2.4466,.083;-4.2209,2.3478,.12;-4.4976,-1.033,-.1506;-2.1095,3.6649,.1669;-4.8187,3.2472,.2225;-.7337,3.6927,.116;-.0327,2.4973,-.0348;-2.6637,4.5918,.272;-.1865,4.6231,.1804;1.0446,2.4396,-.1043;-.705,1.3598,-.1067;-1.6746,-1.3704,-.1269;-1.2258,-1.6754,1.4241;-2.0979,-1.9268,2.0441;-.5395,-2.5305,1.4759;-.7225,-.8338,1.9227;-2.4012,-2.655,-.8144;-1.7193,-3.513,-.866;-3.2751,-2.9943,-.2379;-2.7489,-2.4606,-1.838;-4.8231,1.0997,.027;-6.1846,.9818,.069;-6.7147,1.8349,.0318;-6.9034,-.2502,-.1735;-6.6808,-.9995,.5917;-7.9713,-.0384,-.1317;-6.6753,-.6789,-1.1562;-.6449,-1.0931,-.7903;-.2446,.4519,-.263; Quinoline_Me_6NHMe-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 32 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3739 1.0841 1.4309 1.4228 1.6348 1.42 1.3605 1.4034 1.4135 1.0848 1.3889 1.377 1.0851 1.394 1.0813 1.0811 1.3233 1.0299 1.6432 1.6281 1.256 1.0992 1.0977 1.1 1.0972 1.1006 1.0983 1.3672 1.005 1.4468 1.0938 1.0896 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 32 32 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.8785 123.9838 118.1353 114.6117 124.8855 120.361 123.7888 117.9534 118.2576 118.5521 117.2972 124.1507 119.5767 119.5962 120.827 121.2261 118.9983 119.7756 119.2849 121.386 119.3262 123.632 119.1779 117.1889 124.7406 112.5821 122.6144 107.8203 112.329 107.686 111.9697 108.3998 108.4826 110.9838 111.0877 114.2573 106.9353 106.4021 106.7725 111.0681 112.1107 113.2769 106.0826 106.9392 106.9411 119.4489 120.0657 120.4764 116.7989 124.2606 117.0379 111.4056 108.3545 112.3295 107.8052 108.476 108.3271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 26 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 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 32 10 32 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 32 3 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 30 179.5405 -4.7948 -1.0319 174.6328 -0.068 -178.9865 179.3582 0.4398 1.6086 -178.2341 -174.2703 5.887 -95.4925 28.3459 147.7314 79.9391 -156.2225 -36.837 -1.0623 178.9225 178.78 -1.2352 -179.1324 3.6944 1.016 -176.1572 179.7384 -0.1546 -0.2453 179.8617 0.4273 -179.6427 -179.5888 0.3412 0.6955 179.6094 -179.1962 -0.2823 0.6662 -179.9691 -179.2633 0.1014 178.6459 -0.9521 -0.732 179.67 0.1002 177.0014 -179.5234 -2.6223 63.86 -177.3059 -56.4417 -60.1957 58.6384 179.5026 -179.8294 -60.9953 59.8689 176.4063 -65.1079 56.0342 -62.098 56.3878 177.5299 57.4871 175.9729 -62.885 -172.3237 -8.5317 8.7691 172.5611 64.8089 -176.7602 -57.1285 -131.4345 -13.0035 106.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00204 0.00261 0.00298 0.00379 0.01115 0.01318 0.01400 0.01487 0.01552 0.01709 0.01878 0.01954 0.02095 0.02261 0.02338 0.02439 0.02622 0.02755 0.02986 0.03057 0.03267 0.03464 0.03834 0.03999 0.04037 0.04171 0.04732 0.06218 0.06257 0.09804 0.09891 0.10173 0.10301 0.11057 0.11122 0.11480 0.11643 0.12046 0.12246 0.12424 0.12653 0.13025 0.13143 0.13526 0.14780 0.16037 0.16480 0.17411 0.17992 0.18027 0.19109 0.19735 0.20098 0.20448 0.20637 0.20970 0.21531 0.22979 0.23802 0.25226 0.29374 0.31917 0.32151 0.32259 0.32560 0.32729 0.32760 0.33296 0.33412 0.33453 0.34926 0.35938 0.36012 0.36473 0.36841 0.37128 0.37927 0.38582 0.39048 0.40769 0.41768 0.43417 0.45062 0.48500 0.49881 0.50722 0.52247 0.52959 0.56065 Angle between quadratic step and forces= 42.92 degrees. 1 2 0.00050234 0.00000013 0.00000008 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 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 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 2.59621 2.04861 2.70406 2.68862 3.08923 2.68344 2.57097 2.65209 2.67121 2.04995 2.62463 2.60219 2.05049 2.63422 2.04344 2.04291 2.50063 1.94614 3.10520 3.07663 2.37342 2.07714 2.07435 2.07878 2.07339 2.07978 2.07553 2.58373 1.89926 2.73411 2.06707 2.05898 2.07142 2.05737 2.16393 2.06185 2.00035 2.17966 2.10070 2.16052 2.05868 2.06398 2.06912 2.04722 2.16684 2.08701 2.08735 2.10883 2.11579 2.07691 2.09048 2.08191 2.11858 2.08263 2.15779 2.08005 2.04533 2.17713 1.96493 2.14003 1.88182 1.96051 1.87948 1.95424 1.89193 1.89338 1.93703 1.93885 1.99417 1.86637 1.85707 1.86353 1.93850 1.95670 1.97705 1.85149 1.86644 1.86647 2.08478 2.09554 2.10271 2.03852 2.16876 2.04270 1.94439 1.89114 1.96052 1.88156 1.89326 1.89067 3.13357 -0.08369 -0.01801 3.04792 -0.00119 -3.12390 3.13039 0.00768 0.02807 -3.11077 -3.04159 0.10275 -1.66666 0.49473 2.57840 1.39520 -2.72660 -0.64293 -0.01854 3.12279 3.12030 -0.02156 -3.12645 0.06448 0.01773 -3.07452 3.13703 -0.00270 -0.00428 3.13918 0.00746 -3.13536 -3.13442 0.00596 0.01214 3.13478 -3.12756 -0.00493 0.01163 -3.14105 -3.12873 0.00177 3.11796 -0.01662 -0.01278 3.13583 0.00175 3.08926 -3.13328 -0.04577 1.11457 -3.09457 -0.98509 -1.05061 1.02343 3.13291 -3.13862 -1.06457 1.04491 3.07887 -1.13635 0.97798 -1.08381 0.98415 3.09848 1.00334 3.07131 -1.09755 -3.00762 -0.14891 0.15305 3.01176 1.13113 -3.08505 -0.99708 -2.29396 -0.22695 1.86101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00006 -0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 0.00006 0.00000 0.00001 -0.00064 -0.00065 -0.00062 -0.00058 -0.00059 -0.00056 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00005 0.00004 0.00006 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 0.00017 -0.00024 0.00019 -0.00022 0.00012 0.00011 0.00013 -0.00029 -0.00030 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00006 -0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 0.00006 0.00000 0.00001 -0.00064 -0.00065 -0.00062 -0.00058 -0.00059 -0.00056 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00005 0.00004 0.00006 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 0.00017 -0.00024 0.00019 -0.00022 0.00012 0.00011 0.00013 -0.00029 -0.00030 -0.00029 2.59621 2.04860 2.70406 2.68861 3.08923 2.68343 2.57097 2.65210 2.67120 2.04995 2.62462 2.60219 2.05049 2.63422 2.04344 2.04291 2.50064 1.94612 3.10522 3.07662 2.37342 2.07713 2.07435 2.07878 2.07339 2.07979 2.07553 2.58374 1.89926 2.73411 2.06707 2.05898 2.07142 2.05737 2.16392 2.06185 2.00035 2.17971 2.10065 2.16052 2.05867 2.06399 2.06912 2.04723 2.16684 2.08701 2.08735 2.10883 2.11579 2.07691 2.09048 2.08191 2.11859 2.08263 2.15779 2.08005 2.04533 2.17713 1.96496 2.14000 1.88185 1.96050 1.87942 1.95422 1.89193 1.89343 1.93705 1.93883 1.99420 1.86637 1.85705 1.86352 1.93852 1.95669 1.97705 1.85149 1.86644 1.86648 2.08478 2.09554 2.10271 2.03849 2.16873 2.04266 1.94439 1.89114 1.96053 1.88155 1.89326 1.89067 3.13355 -0.08365 -0.01802 3.04796 -0.00123 -3.12393 3.13036 0.00766 0.02813 -3.11071 -3.04159 0.10275 -1.66730 0.49408 2.57778 1.39462 -2.72718 -0.64349 -0.01859 3.12275 3.12024 -0.02161 -3.12642 0.06453 0.01777 -3.07447 3.13704 -0.00270 -0.00427 3.13917 0.00748 -3.13534 -3.13438 0.00599 0.01219 3.13480 -3.12754 -0.00492 0.01164 -3.14105 -3.12872 0.00178 3.11793 -0.01664 -0.01279 3.13582 0.00175 3.08924 -3.13328 -0.04579 1.11453 -3.09461 -0.98514 -1.05065 1.02340 3.13287 -3.13870 -1.06466 1.04482 3.07879 -1.13643 0.97789 -1.08388 0.98409 3.09842 1.00329 3.07126 -1.09760 -3.00745 -0.14915 0.15324 3.01154 1.13125 -3.08493 -0.99695 -2.29425 -0.22725 1.86073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002168 0.000502 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.074257e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 32 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3739 1.0841 1.4309 1.4228 1.6348 1.42 1.3605 1.4034 1.4135 1.0848 1.3889 1.377 1.0851 1.394 1.0813 1.0811 1.3233 1.0299 1.6432 1.6281 1.256 1.0992 1.0977 1.1 1.0972 1.1006 1.0983 1.3672 1.005 1.4468 1.0938 1.0896 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 32 32 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.8785 123.9838 118.1353 114.6117 124.8855 120.361 123.7888 117.9534 118.2576 118.5521 117.2972 124.1507 119.5767 119.5962 120.827 121.2261 118.9983 119.7756 119.2849 121.386 119.3262 123.632 119.1779 117.1889 124.7406 112.5821 122.6144 107.8203 112.329 107.686 111.9697 108.3998 108.4826 110.9838 111.0877 114.2573 106.9353 106.4021 106.7725 111.0681 112.1107 113.2769 106.0826 106.9392 106.9411 119.4489 120.0657 120.4764 116.7989 124.2606 117.0379 111.4056 108.3545 112.3295 107.8052 108.476 108.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 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 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 32 10 32 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 32 3 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 179.5405 -4.7948 -1.0319 174.6328 -0.068 -178.9865 179.3582 0.4398 1.6086 -178.2341 -174.2703 5.887 -95.4925 28.3459 147.7314 79.9391 -156.2225 -36.837 -1.0623 178.9225 178.78 -1.2352 -179.1324 3.6944 1.016 -176.1572 179.7384 -0.1546 -0.2453 179.8617 0.4273 -179.6427 -179.5888 0.3412 0.6955 179.6094 -179.1962 -0.2823 0.6662 -179.9691 -179.2633 0.1014 178.6459 -0.9521 -0.732 179.67 0.1002 177.0014 -179.5234 -2.6223 63.86 -177.3059 -56.4417 -60.1957 58.6384 179.5026 -179.8294 -60.9953 59.8689 176.4063 -65.1079 56.0342 -62.098 56.3878 177.5299 57.4871 175.9729 -62.885 -172.3237 -8.5317 8.7691 172.5611 64.8089 -176.7602 -57.1285 -131.4345 -13.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.373855 0.000000 2.353678 1.422754 0.000000 2.785694 2.507550 1.420014 0.000000 2.435319 2.882558 2.427153 1.403426 0.000000 1.084075 2.110815 3.344775 3.869357 3.402848 0.000000 4.195542 3.758047 2.419837 1.413542 2.488976 5.279603 0.000000 3.428568 3.967291 3.413362 2.156215 1.084787 4.308369 2.741750 0.000000 4.989746 4.199373 2.779934 2.431554 3.737559 6.047353 1.377021 4.110573 0.000000 4.730005 3.637511 2.377788 2.791732 4.193762 5.693202 2.391071 4.851228 1.393971 0.000000 4.863588 4.654019 3.405929 2.159306 2.735674 5.931344 1.085073 2.540595 2.134852 3.376899 0.000000 6.055923 5.279075 3.860843 3.419030 4.632227 7.119511 2.148595 4.832434 1.081342 2.142196 2.479107 0.000000 5.638967 4.438035 3.323527 3.870606 5.271092 6.540492 3.394600 5.927658 2.186580 1.081059 4.304075 2.522732 0.000000 3.596652 2.385344 1.360496 2.386771 3.659140 4.484632 2.713126 4.537972 2.343672 1.323278 3.798167 3.316690 2.055980 0.000000 2.670008 1.634753 2.654775 3.991142 4.513268 2.843218 5.062618 5.597274 5.155552 4.202861 6.056914 6.183186 4.680971 2.897400 0.000000 3.549782 2.648898 3.382948 4.619006 5.182371 3.687440 5.556971 6.211583 5.547015 4.578570 6.532417 6.503682 4.942064 3.439029 1.643199 0.000000 3.412581 2.916320 3.807093 4.847257 5.145981 3.372520 5.898402 6.122938 6.095691 5.306603 6.778851 7.073088 5.792833 4.167498 2.280763 1.099175 0.000000 4.530513 3.619270 4.354088 5.649667 6.260072 4.533711 6.523893 7.298178 6.372992 5.274264 7.529197 7.278529 5.450544 4.203123 2.281007 1.097696 1.765233 0.000000 3.926227 2.904918 3.166744 4.307096 5.060731 4.311581 5.024449 6.026894 4.873773 3.924830 5.994199 5.753359 4.236386 2.988445 2.322809 1.100042 1.761006 1.764069 0.000000 3.128351 2.710244 3.999282 5.196943 5.404793 2.732503 6.402248 6.461780 6.628659 5.723967 7.332500 7.672370 6.191369 4.415494 1.628084 2.711545 2.965367 2.954134 3.691445 0.000000 4.206062 3.662490 4.849905 6.134504 6.448137 3.792272 7.262301 7.516016 7.338767 6.297558 8.238633 8.345092 6.607054 5.034829 2.266883 2.977461 3.335879 2.800293 3.993588 1.097189 0.000000 3.018838 3.020291 4.423721 5.469212 5.436929 2.312761 6.772541 6.445954 7.162391 6.380633 7.627797 8.230410 6.943023 5.057778 2.282717 2.949860 2.780782 3.261235 3.981431 1.100575 1.756166 0.000000 3.217838 2.966373 4.182146 5.270283 5.396324 2.818405 6.476838 6.411526 6.763247 5.933781 7.361775 7.798605 6.434937 4.665857 2.295701 3.684806 3.972289 3.983446 4.571160 1.098322 1.764183 1.766927 0.000000 1.430927 2.476434 2.768370 2.413295 1.388893 2.164661 3.736777 2.156373 4.843014 4.990538 4.113191 5.825507 6.020202 4.128515 4.004758 4.753238 4.544735 5.798828 4.913940 4.546531 5.630948 4.384859 4.522799 0.000000 2.424301 3.702704 4.135193 3.668345 2.392622 2.636938 4.880068 2.649761 6.087981 6.336718 5.046840 7.017789 7.376792 5.495484 5.090321 5.786744 5.390872 6.795761 6.047056 5.321716 6.404386 4.936452 5.224034 1.367249 0.000000 3.313330 4.497207 4.691247 3.941320 2.547489 3.629487 4.957286 2.371854 6.263419 6.715088 4.906020 7.100264 7.784006 6.030048 5.975060 6.662429 6.285991 7.698984 6.826660 6.283374 7.372872 5.934992 6.137923 2.029428 1.005045 0.000000 2.904595 4.276318 5.073402 4.899060 3.745840 2.529959 6.198798 4.090783 7.327691 7.400990 6.451282 8.306107 8.391097 6.404440 5.347589 6.067778 5.551617 6.958335 6.552658 5.144211 6.164367 4.549516 4.991547 2.487957 1.446826 2.103677 0.000000 2.913308 4.219712 5.180798 5.198955 4.180669 2.306114 6.544764 4.651683 7.590191 7.537767 6.892222 8.599972 8.484932 6.462563 5.071055 5.559355 4.896081 6.390678 6.107364 4.799216 5.749660 4.033094 4.847436 2.859466 2.108319 2.889387 1.093848 0.000000 3.966014 5.339043 6.051685 5.722083 4.452243 3.613306 6.940022 4.567184 8.146467 8.334329 7.054971 9.079123 9.350300 7.399683 6.436047 7.113505 6.541891 8.001646 7.576145 6.191836 7.190252 5.550043 6.004341 3.351344 2.067189 2.261612 1.089567 1.764238 0.000000 2.938650 4.221593 5.125654 5.114353 4.100412 2.424600 6.439366 4.556531 7.485425 7.447821 6.775962 8.485433 8.392169 6.395499 5.152090 6.111263 5.722832 6.928450 6.703643 4.721125 5.716418 4.214868 4.365235 2.827352 2.121307 2.780670 1.096148 1.777076 1.771946 0.000000 3.582464 2.344649 2.840807 4.246188 5.045440 3.905990 5.069551 6.106122 4.871713 3.719808 6.125621 5.816188 3.975627 2.547144 1.255962 2.362287 3.292477 2.685660 2.726555 2.350442 2.648723 3.292072 2.719241 4.788949 5.977665 6.789075 6.345041 6.192815 7.431217 6.055649 0.000000 3.800799 2.443136 1.996904 3.276962 4.421710 4.506167 3.739761 5.382463 3.299325 2.068984 4.824626 4.195112 2.374550 1.029854 2.320412 2.886940 3.796801 3.464874 2.580496 3.821972 4.273000 4.589189 4.151408 4.633129 5.972780 6.622734 6.696219 6.652894 7.743306 6.590087 1.680900 0.000000 0.7173000 0.5290923 0.3237379 1 -601.820917539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.13D-14 1.01D-09 XBig12= 1.49D+02 6.20D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.13D-14 1.01D-09 XBig12= 1.34D+01 4.19D-01. 96 vectors produced by pass 2 Test12= 2.13D-14 1.01D-09 XBig12= 3.18D-01 9.53D-02. 96 vectors produced by pass 3 Test12= 2.13D-14 1.01D-09 XBig12= 3.58D-03 6.61D-03. 96 vectors produced by pass 4 Test12= 2.13D-14 1.01D-09 XBig12= 2.68D-05 6.04D-04. 96 vectors produced by pass 5 Test12= 2.13D-14 1.01D-09 XBig12= 1.91D-07 4.62D-05. 94 vectors produced by pass 6 Test12= 2.13D-14 1.01D-09 XBig12= 1.36D-09 2.70D-06. 42 vectors produced by pass 7 Test12= 2.13D-14 1.01D-09 XBig12= 7.92D-12 1.76D-07. 3 vectors produced by pass 8 Test12= 2.13D-14 1.01D-09 XBig12= 5.17D-14 1.77D-08. 2 vectors produced by pass 9 Test12= 2.13D-14 1.01D-09 XBig12= 3.33D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 717 with 99 vectors. Isotropic polarizability for W= 0.000000 217.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.343956 -0.338798 -0.323508 -0.307922 -0.278224 -0.028303 0.029649 0.033414 0.040408 0.047702 1.145041 1.365497 1.047971 1.195250 1.435267 1.456886 1.373603 0.133121 0.142882 0.132796 5.991176238694D+02 PT143700.400S Mon Jul 5 17:38:38 2021 -10.33619 -10.32658 -10.32587 -10.31725 -10.28709 -10.28610 -10.27255 -10.20946 -10.20458 -6.74915 -1.12944 -1.05282 -0.96752 -0.94351 -0.87718 -0.85725 -0.80374 -0.77498 -0.75969 -0.74663 -0.73025 -0.72013 -0.66809 -0.64203 -0.63570 -0.59716 -0.59451 -0.57440 -0.55614 -0.53903 -0.53551 -0.52500 -0.51204 -0.50074 -0.48032 -0.47851 -0.46622 -0.46212 -0.44978 -0.43893 -0.42903 -0.41575 -0.41364 -0.39122 -0.34396 -0.33880 -0.32351 -0.30792 -0.27822 -0.02830 0.02965 0.03341 0.04041 0.04770 0.05812 0.05843 0.06441 0.07051 0.07664 0.07827 0.08072 0.08577 0.09347 0.10371 0.10469 0.10923 0.11020 0.12029 0.12439 0.12681 0.12977 0.13332 0.14043 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0.00578 -0.03793 0.23461 -0.31737 -0.03434 -0.02002 0.01732 -0.05482 -0.01735 -0.06688 0.07798 -0.35083 -1.98365 -0.77117 -0.00036 -0.00188 -0.00156 0.00064 -0.00002 0.00078 -0.00126 -0.00097 -0.00229 0.00475 0.00334 0.00390 -0.01397 0.00483 -0.00115 -0.00154 0.00035 -0.00045 0.00154 -0.00096 -0.00238 0.00133 -0.00344 0.00533 -0.00315 0.01528 -0.00357 -0.00088 0.00037 0.00088 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88467 0.24061 0.22410 0.17466 0.75212 0.53110 0.51696 0.44227 0.46877 0.23959 0.22387 0.39146 -0.79307 -0.03675 0.24755 -0.00434 0.00389 0.00767 0.00430 0.01413 0.02559 1.10463 0.88454 0.24073 0.23624 0.14250 0.77016 0.54069 0.54826 0.37271 0.46390 0.21186 0.18180 0.31422 -0.01923 -0.06600 -0.23125 -0.08557 0.00363 0.01144 0.00810 0.02042 0.01660 1.10443 0.88472 0.20598 0.24921 0.17847 0.76332 0.48013 0.56056 0.46015 0.40108 0.06105 0.14353 0.34077 1.17022 0.33439 0.40544 0.12393 0.00599 0.01481 0.01130 0.03534 0.02605 1.10439 0.88477 0.23976 0.23074 0.16803 0.75926 0.54215 0.52989 0.44199 0.37945 0.25619 0.16063 0.35193 -1.32702 -0.12199 0.19453 -0.12225 0.00446 0.01762 0.00718 0.02090 0.02599 1.10423 0.88482 0.22617 0.22723 0.19811 0.73876 0.51364 0.51108 0.49232 0.43358 0.20617 0.21131 0.41902 0.28867 0.14905 0.09234 0.05655 0.00414 0.00750 0.00569 0.01600 0.01904 0.27317 0.47976 0.06480 -0.04261 0.00619 0.01360 0.00606 1.10450 0.88460 0.24200 0.23389 0.15572 0.76472 0.53862 0.53187 0.40266 0.45644 0.15334 0.21270 0.33226 -0.59537 -0.02966 0.09406 0.04363 0.00377 0.01079 0.00539 0.01759 0.02210 0.27072 0.49558 0.05399 -0.04036 0.00732 0.01136 0.00735 1.10434 0.88470 0.23861 0.23165 0.17485 0.74886 0.53219 0.52355 0.44885 0.47995 0.17968 0.25610 0.37365 0.33323 0.09526 0.07513 -0.00710 0.00397 0.00861 0.00530 0.01557 0.02206 1.10445 0.88463 0.23831 0.22767 0.16953 0.76151 0.53200 0.50701 0.43293 0.45068 0.19318 0.08548 0.31716 -0.14487 0.10419 0.01141 0.02382 0.00547 0.00574 0.01814 0.02732 0.02330 0.27082 0.49080 0.01610 -0.04700 0.00698 0.01240 0.00501 0.27048 0.48685 0.00189 -0.05069 0.00680 0.01234 0.00588 0.27023 0.48491 -0.00382 -0.05973 0.01559 0.00321 0.00545 1.09529 0.89581 0.26710 0.27248 0.26343 0.85889 0.60809 0.61753 0.60568 0.65363 0.31435 0.30723 0.51518 -0.22841 -0.07301 -0.19131 -0.05514 0.00238 0.00699 0.00404 0.01068 0.01086 1.13188 0.85523 0.15782 0.16398 0.16788 0.58169 0.36134 0.37514 0.38802 0.22102 0.16581 0.13134 0.13647 0.17232 0.01913 0.01826 0.03093 0.02642 0.02291 0.01878 0.01720 0.02846 1.10435 0.88490 0.20768 0.20566 0.22411 0.73213 0.48951 0.48435 0.52788 0.50195 0.34906 0.34385 0.38474 0.11048 0.02148 0.02085 -0.03681 0.00464 0.00992 0.00648 0.00295 0.01091 0.27032 0.48817 0.09133 -0.01590 0.00966 0.00538 0.00828 0.27049 0.48740 0.09195 0.01304 0.00777 0.00941 0.00631 0.27131 0.49380 0.11301 -0.00356 0.00659 0.00921 0.00790 1.10432 0.88494 0.20928 0.22092 0.20935 0.72977 0.49449 0.52067 0.49413 0.51575 0.36130 0.38899 0.34155 0.07104 0.01329 -0.00515 -0.01745 0.00961 0.00777 0.00289 0.00439 0.00994 0.27049 0.48804 0.08548 -0.01475 0.00823 0.01008 0.00533 0.27036 0.49361 0.10359 -0.00638 0.00963 0.00672 0.00732 0.27086 0.48800 0.09570 0.00256 0.00608 0.00626 0.01108 1.10455 0.88475 0.21575 0.24741 0.15973 0.76785 0.50154 0.55662 0.42118 0.34406 0.02843 0.12555 0.31019 0.09140 0.00706 0.17303 0.01441 0.00575 0.02758 0.01257 0.03111 0.02585 1.09517 0.89610 0.24219 0.24272 0.32727 0.82671 0.56415 0.56798 0.71376 0.66866 0.30732 0.35114 0.62866 -0.15713 -0.03213 -0.04471 0.00477 0.00261 0.00406 0.00253 0.00874 0.00991 0.27265 0.40123 -0.02426 -0.01582 0.01041 0.01627 0.01559 1.10434 0.88499 0.21596 0.19644 0.22498 0.73339 0.51302 0.48269 0.53225 0.49457 0.31197 0.20385 0.33645 0.08875 0.04584 -0.00979 0.01412 0.01238 0.00395 0.02251 0.01374 0.01279 0.27262 0.48026 0.05070 -0.00897 0.00472 0.00795 0.00886 0.27221 0.48673 0.03401 -0.01038 0.01279 0.00370 0.00534 0.27228 0.47886 0.04494 -0.00722 0.00462 0.00510 0.01161 0.25915 0.56800 0.34278 -0.05779 0.00484 0.00223 0.00397 0.25084 0.38290 0.02981 0.00322 0.00910 0.02798 0.00950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H H 0.336462 0.329615 -1.960858 1.251396 -0.805420 0.199031 0.414369 0.194046 -0.729001 0.020948 0.244892 0.266457 0.284169 0.238253 -0.192015 -0.591053 0.142754 0.113625 0.101737 -0.571790 0.147104 0.115148 0.119465 -0.056375 -0.230470 0.323934 -0.439172 0.183861 0.195598 0.189812 -0.123168 0.286647 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 C C C C C C C C N B C C C N C 0.535493 0.329615 -1.960858 1.251396 -0.611374 0.659261 -0.462544 0.305117 0.524900 -0.315183 -0.232937 -0.190073 -0.056375 0.093464 0.130099 0.00000 281.131 35.877 244.386 2.467 5.822 128.248 259.694 26.190 220.174 -1.737 5.575 132.203 -7.7897 0.0002 0.0006 0.0006 9.0870 15.0478 46.7635 57.1930 96.0582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5815 57.0156 95.9759 116.9861 138.3902 179.3429 193.0212 210.7864 214.9512 238.8912 250.7829 272.1189 306.2103 326.9970 349.9391 395.1868 430.4108 436.7516 497.1790 543.7985 553.0875 601.9561 611.3281 647.2732 655.9379 743.9893 762.2906 770.9939 776.7554 794.3836 812.4813 834.9294 864.6391 906.3726 922.4178 926.4644 946.8234 971.3687 998.7465 1004.0361 1016.0938 1051.1846 1083.9021 1097.4818 1106.6202 1153.9620 1172.5862 1179.1681 1199.8871 1226.0128 1247.6768 1265.2678 1305.6029 1308.7071 1319.7807 1349.2788 1385.1645 1430.3841 1448.5597 1462.8328 1467.3788 1478.8645 1482.6131 1487.2096 1487.6874 1493.7208 1503.7368 1523.3200 1555.6566 1595.6206 1648.3172 1659.5777 1684.3440 2129.6633 2984.1127 2988.4075 3024.4943 3041.8626 3046.1498 3062.4198 3067.2101 3087.3748 3149.6707 3188.1875 3196.8560 3203.9379 3233.8354 3251.9115 3333.1715 3687.9281 2.6986 3.1928 3.1689 3.8087 3.0738 3.0767 2.0542 1.4691 1.1562 1.0735 2.3659 2.2511 3.0066 1.7778 2.2991 3.4844 3.5812 3.7559 3.2101 3.9804 4.2648 4.0658 3.6710 5.4520 2.4498 1.4279 2.0007 2.9740 3.2375 1.3795 1.5413 1.6224 2.6796 1.6436 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