Gaussian 16 GINC-IRENE4934 PENASFRA h_quinoline_h2 ES64L-G16RevC.02 15-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 132.914 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHNB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;s16;/rC:-2.2997,-.2914,-.0144;-1.3776,.73,-.0046;-.0083,.3406,-.0018;.4052,-1.0115,.0034;-.5909,-2.0177,.0029;-1.9114,-1.6535,-.0084;-3.3594,-.0565,-.0223;1.7968,-1.2617,.0103;-.2966,-3.0616,.0102;-2.6792,-2.4196,-.0124;2.6819,-.2141,.008;2.1813,1.1027,-.0089;2.1543,-2.2864,.0162;3.7516,-.3791,.0134;2.8529,1.955,-.0227;.8945,1.3563,-.0121;-1.7342,2.2895,.0518;-2.1124,2.5676,1.1343;-2.5814,2.5279,-.7342;-.7716,2.9225,-.2033;.5754,2.3039,-.0223; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_quinoline_h2.log nprocshared=128 mem=30GB chk=h_quinoline_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 h_quinoline_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3761 1.4163 1.0854 1.4237 1.6007 1.4139 1.3589 1.4159 1.4139 1.3699 1.0846 1.0846 1.3715 1.0853 1.4088 1.0825 1.0852 1.3115 1.0 1.18 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 122.0111 119.571 118.4173 116.1973 125.0405 118.7299 122.8795 115.7544 121.365 118.2861 117.1977 124.5162 119.2867 119.5451 121.1682 121.3359 119.0232 119.6409 119.9982 119.4278 120.5739 118.9916 121.4194 119.5882 120.9482 121.9625 117.089 120.4811 119.7594 119.7594 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 21 0.6173 -177.2822 -179.6753 2.4253 -0.2279 179.7432 -179.9386 0.0325 -0.5759 179.0607 177.4629 -2.9005 73.0809 -46.9191 -166.9191 -104.7697 135.2303 15.2303 0.1345 -179.7897 -179.4822 0.5936 179.9125 -0.0875 -0.4449 179.5551 0.2844 -179.7912 -179.7974 0.127 -0.1842 179.895 179.8968 -0.0241 -0.2475 179.7816 179.8294 -0.1415 -0.3499 179.9901 179.57 -0.09 -179.2876 0.5291 0.3788 -179.8045 -0.1284 179.8716 179.6951 -0.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.01326 0.01785 0.01927 0.01978 0.02019 0.02083 0.02132 0.02173 0.02191 0.02212 0.02258 0.02301 0.02419 0.02528 0.02596 0.06565 0.07181 0.12814 0.14789 0.15084 0.15999 0.16002 0.16011 0.16029 0.16078 0.16168 0.17073 0.20254 0.22072 0.22224 0.23230 0.23552 0.23904 0.24461 0.24993 0.25715 0.26249 0.30998 0.35360 0.35365 0.35394 0.35446 0.35449 0.35718 0.38540 0.41003 0.41939 0.42220 0.44067 0.44196 0.47918 0.48401 0.49506 0.51432 0.53309 0.60233 -3.16685895e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61067 2.67671 2.05094 2.68120 3.05396 2.67929 2.58398 2.67497 2.66085 2.58751 2.04815 2.04970 2.60535 2.05040 2.63103 2.04264 2.04397 2.49928 1.93765 2.32439 2.29917 2.34065 2.15266 2.06565 2.06486 1.98598 2.20705 2.08947 2.17987 2.05133 2.05198 2.05559 2.06265 2.16495 2.07202 2.08734 2.12382 2.12011 2.07672 2.08635 2.11311 2.07755 2.09252 2.07476 2.12375 2.08464 2.15072 2.09076 2.04170 2.17300 1.97914 2.13046 1.88446 1.94175 1.91481 1.93227 1.87723 1.91201 0.01239 -3.08914 -3.13578 0.04587 0.00000 3.13750 -3.13501 0.00249 -0.01854 3.12514 3.08595 -0.05356 1.86013 -0.26350 -2.38203 -1.23925 2.92030 0.80177 0.01186 -3.12665 -3.13182 0.01286 3.12913 -0.04875 -0.01053 3.09477 0.00203 -3.14002 3.14034 -0.00171 -0.00367 3.13813 3.14122 -0.00016 -0.00769 3.13802 3.13437 -0.00311 -0.00851 3.14090 3.13287 -0.00091 -3.12571 0.01145 0.00825 -3.13778 -0.00180 -3.10409 3.13563 0.03335 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00004 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00001 -0.00006 0.00003 -0.00010 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00005 -0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00009 0.00011 0.00019 0.00005 -0.00005 -0.00005 -0.00012 -0.00001 -0.00004 -0.00016 -0.00004 -0.00017 0.00006 0.00007 0.00007 0.00008 -0.00003 -0.00007 0.00009 0.00004 -0.00057 -0.00066 -0.00064 -0.00070 -0.00079 -0.00077 0.00006 0.00008 0.00011 0.00013 -0.00005 -0.00012 -0.00009 -0.00016 -0.00003 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00005 -0.00006 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00008 0.00007 0.00005 0.00004 -0.00001 0.00007 -0.00002 0.00006 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00004 0.00001 0.00006 -0.00008 0.00001 0.00001 -0.00005 0.00005 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00004 0.00004 -0.00003 0.00005 0.00000 -0.00007 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00007 0.00003 -0.00007 0.00001 0.00003 0.00001 0.00003 0.00001 0.00006 0.00000 0.00006 0.00003 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00004 -0.00002 0.00006 -0.00000 -0.00000 0.00010 -0.00007 0.00004 0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00006 -0.00006 0.00007 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00000 0.00000 -0.00008 0.00001 -0.00007 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 -0.00000 0.00007 -0.00007 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00009 0.00001 0.00008 -0.00001 -0.00004 0.00004 0.00019 0.00006 -0.00010 0.00000 -0.00010 -0.00006 -0.00000 -0.00017 -0.00005 -0.00021 0.00001 0.00005 0.00006 0.00010 -0.00002 -0.00007 0.00013 0.00009 -0.00052 -0.00069 -0.00058 -0.00069 -0.00086 -0.00075 0.00004 0.00005 0.00008 0.00010 -0.00002 -0.00019 -0.00006 -0.00023 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00002 -0.00005 -0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00006 -0.00004 0.00013 0.00005 0.00011 0.00003 -0.00001 0.00017 -0.00008 0.00010 2.61069 2.67667 2.05093 2.68123 3.05397 2.67926 2.58404 2.67492 2.66092 2.58753 2.04815 2.04970 2.60530 2.05040 2.63109 2.04264 2.04398 2.49920 1.93766 2.32432 2.29911 2.34068 2.15266 2.06562 2.06489 1.98597 2.20707 2.08947 2.17987 2.05133 2.05198 2.05559 2.06264 2.16495 2.07203 2.08740 2.12376 2.12010 2.07679 2.08628 2.11311 2.07755 2.09253 2.07476 2.12378 2.08462 2.15062 2.09077 2.04178 2.17299 1.97910 2.13050 1.88466 1.94181 1.91471 1.93228 1.87714 1.91195 0.01239 -3.08930 -3.13584 0.04566 0.00002 3.13755 -3.13495 0.00258 -0.01856 3.12507 3.08608 -0.05347 1.85961 -0.26419 -2.38262 -1.23994 2.91944 0.80102 0.01190 -3.12659 -3.13174 0.01296 3.12911 -0.04894 -0.01059 3.09454 0.00200 -3.14004 3.14030 -0.00174 -0.00374 3.13812 3.14117 -0.00017 -0.00769 3.13799 3.13436 -0.00315 -0.00852 3.14090 3.13281 -0.00095 -3.12558 0.01150 0.00836 -3.13775 -0.00181 -3.10391 3.13555 0.03344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001438 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.527309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3815 1.4165 1.0853 1.4188 1.6161 1.4178 1.3674 1.4155 1.4081 1.3692 1.0838 1.0847 1.3787 1.085 1.3923 1.0809 1.0816 1.3226 1.0254 1.23 1.2167 1.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 123.3383 118.3528 118.3078 113.7885 126.4546 119.718 124.8976 117.5326 117.5697 117.7764 118.1811 124.0422 118.7182 119.5957 121.6861 121.4731 118.9873 119.5391 121.0726 119.0348 119.8926 118.875 121.6822 119.4413 123.2271 119.7918 116.9807 124.5035 113.3962 122.0666 107.9717 111.2543 109.7108 110.7112 107.5574 109.5503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 0.7101 -176.9945 -179.6672 2.6282 0.0001 179.7654 -179.6228 0.1425 -1.0623 179.0572 176.8119 -3.0686 106.5777 -15.0975 -136.4805 -71.0037 167.3211 45.938 0.6795 -179.1437 -179.44 0.7367 179.2861 -2.7933 -0.6033 177.3173 0.1162 -179.9098 179.9282 -0.0978 -0.2104 179.8018 179.9784 -0.0095 -0.4406 179.7954 179.586 -0.178 -0.4876 179.9601 179.5001 -0.0522 -179.0899 0.656 0.4726 -179.7814 -0.1031 -177.851 179.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 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 0 132.914 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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 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88467 0.23553 0.23495 0.16227 0.76013 0.53253 0.52968 0.41740 0.47035 0.28118 0.14286 0.36350 -0.11772 0.04408 0.09917 0.01235 0.00367 0.00408 0.00886 0.02570 0.01664 1.10461 0.88461 0.21974 0.25534 0.14457 0.76850 0.50903 0.57824 0.38023 0.47625 0.14716 0.21173 0.31433 0.03681 -0.44834 0.06910 -0.04237 0.00363 0.00711 0.01177 0.01928 0.01895 1.10448 0.88471 0.23446 0.22258 0.17298 0.76804 0.53224 0.51270 0.45102 0.38895 0.06607 0.12836 0.33032 0.61248 0.17697 0.49957 0.10135 0.00583 0.01460 0.01182 0.02392 0.03765 1.10436 0.88482 0.23602 0.23408 0.17079 0.75876 0.53437 0.53582 0.44902 0.39609 0.16371 0.24596 0.36302 -0.37167 0.11095 -0.11474 -0.10337 0.00435 0.00973 0.01127 0.02552 0.02206 1.10437 0.88472 0.23916 0.22747 0.17508 0.75235 0.53166 0.51750 0.44557 0.44881 0.15238 0.24208 0.37435 0.10866 -0.10465 0.15259 0.04449 0.00387 0.01034 0.00386 0.01839 0.02077 1.10445 0.88467 0.23977 0.23468 0.16072 0.75988 0.53183 0.53270 0.41546 0.44708 0.19472 0.20580 0.35365 0.19043 0.05017 0.09822 0.01087 0.00370 0.00826 0.00726 0.01665 0.02319 0.27253 0.48666 0.02579 -0.06360 0.01409 0.00471 0.00523 1.10453 0.88457 0.24054 0.24022 0.14865 0.76944 0.54144 0.53809 0.38879 0.44837 0.15351 0.21121 0.31574 -1.12887 -0.08501 0.00298 0.04091 0.00375 0.01101 0.00556 0.02144 0.01877 0.27116 0.49165 0.02956 -0.02474 0.00482 0.01412 0.00617 0.27207 0.49278 0.01806 -0.04078 0.00942 0.00946 0.00539 1.10432 0.88472 0.23716 0.23335 0.17577 0.74880 0.53103 0.52512 0.45225 0.48025 0.29160 0.14387 0.37731 0.54891 0.20242 -0.00984 -0.00519 0.00385 0.00463 0.00792 0.02209 0.01601 1.10450 0.88460 0.22097 0.25038 0.16083 0.76710 0.49314 0.55618 0.41629 0.44469 0.09287 0.18292 0.29954 -0.23545 -0.06688 0.12664 0.02107 0.00520 0.01621 0.00860 0.02480 0.02626 0.27035 0.48802 0.00520 -0.07017 0.00539 0.01431 0.00462 0.27001 0.48495 -0.00200 -0.03919 0.01494 0.00432 0.00586 0.26982 0.48306 -0.01075 -0.06267 0.00765 0.01142 0.00496 1.09528 0.89583 0.26535 0.27179 0.26640 0.85824 0.60242 0.61982 0.61194 0.65072 0.25211 0.37117 0.51906 -0.22779 -0.12759 -0.13343 -0.04239 0.00244 0.00768 0.00215 0.01067 0.01101 1.13173 0.85520 0.17688 0.15912 0.16915 0.58620 0.37784 0.35851 0.38271 0.38261 0.31550 0.10891 0.24588 0.09702 0.00366 0.00873 0.05056 0.01335 0.00947 0.00950 0.01736 0.01110 0.25640 0.53244 0.24783 0.01243 0.00271 0.00285 0.00664 0.25944 0.54908 0.27576 -0.05151 0.00760 0.00234 0.00315 0.25610 0.55911 0.32432 -0.01379 0.00342 0.00408 0.00511 0.25317 0.37789 0.02353 0.01742 0.01223 0.02336 0.00931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B H H H H -0.216340 0.329707 -1.281100 0.329091 -0.353808 -0.474177 0.254602 1.124354 0.207251 0.233603 -0.976345 0.199533 0.282282 0.261107 0.296505 0.217135 -0.470977 -0.061308 -0.045852 -0.138345 0.283081 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.366895 -0.363564 -0.355061 -0.345353 -0.304951 -0.040221 0.015057 0.031269 0.042918 0.051317 1.189489 0.970835 1.157882 0.765994 1.049455 1.437839 1.333862 0.135074 0.121594 0.122099 4.266257953777D+02 8.9605 -6.0656 -0.0918 10.8209 -59.1511 -72.9824 -72.6339 17.8486 0.8690 -0.3649 9.1047 -4.7266 -4.3781 17.8486 0.8690 -0.3649 74.4874 -77.6796 -1.8383 58.2886 -35.3534 0.3682 10.4574 -8.1860 -1.0038 0.2622 -1166.0509 -1036.3981 -102.4708 147.9455 -6.6699 171.5772 -6.7038 -13.7375 -9.0431 -401.0445 -258.2532 -204.4998 -1.4085 -1.1423 21.5458 0 -428.5133361 7.881E-9 1.507E-5 6.7691007,-3.514126,-3.2549748,13.26997,0.6460474,-0.2712871 C01 [X(C9H10B1N1)] 3.5253484 -2.3864082 -0.0360986 0.000006731 -0.000021220 -0.000005902 -0.000019159 0.000005718 0.000001461 0.000000600 -0.000031355 0.000000313 -0.000037658 0.000007639 -0.000007006 0.000029283 0.000009761 -0.000002424 -0.000012272 0.000010158 -0.000000010 0.000003396 -0.000002612 0.000005269 0.000038031 0.000013951 0.000002093 -0.000001954 -0.000002726 -0.000003520 0.000009285 -0.000010009 -0.000003331 -0.000004517 -0.000029985 -0.000004606 -0.000052105 0.000035364 0.000000394 0.000002676 0.000002809 -0.000004926 0.000001130 0.000010235 -0.000000723 0.000006467 -0.000002255 -0.000000873 0.000033430 0.000019574 0.000009505 -0.000018913 -0.000004913 0.000015693 -0.000004621 0.000003577 -0.000007382 0.000009946 -0.000001282 0.000005906 0.000003295 -0.000007193 0.000005802 0.000006929 -0.000005235 -0.000005735 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHNB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;s16;/rC:-2.2937,-.3059,-.0765;-1.3967,.7439,-.0346;-.0383,.3352,-.006;.4034,-1.012,.0037;-.5805,-2.0291,-.0315;-1.9002,-1.6666,-.0752;-3.3541,-.0769,-.1059;1.7891,-1.2572,.0513;-.2758,-3.0692,-.0237;-2.6651,-2.435,-.1059;2.6949,-.2183,.0833;2.2188,1.0898,.0574;2.1424,-2.2831,.0626;3.7606,-.3951,.1206;2.866,1.9564,.0653;.916,1.3142,.0162;-1.7617,2.3167,.0353;-1.5175,2.7127,1.174;-2.929,2.5115,-.2469;-1.0357,2.9491,-.7439;.5283,2.262,-.0365; Gaussian 16 GINC-IRENE4934 PENASFRA h_quinoline_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHNB4HHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;s16;/rC:-2.2937,-.3059,-.0765;-1.3967,.7439,-.0346;-.0383,.3352,-.006;.4034,-1.012,.0037;-.5805,-2.0291,-.0315;-1.9002,-1.6666,-.0752;-3.3542,-.0769,-.1059;1.7891,-1.2572,.0513;-.2758,-3.0692,-.0237;-2.6651,-2.435,-.1059;2.6949,-.2183,.0833;2.2188,1.0898,.0574;2.1424,-2.2831,.0626;3.7606,-.3951,.1206;2.866,1.9564,.0653;.916,1.3142,.0162;-1.7617,2.3167,.0353;-1.5175,2.7127,1.174;-2.929,2.5115,-.2469;-1.0357,2.9491,-.7439;.5283,2.262,-.0365; h_quinoline_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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3815 1.4165 1.0853 1.4188 1.6161 1.4178 1.3674 1.4155 1.4081 1.3692 1.0838 1.0847 1.3787 1.085 1.3923 1.0809 1.0816 1.3226 1.0254 1.23 1.2167 1.2386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 123.3383 118.3528 118.3078 113.7885 126.4546 119.718 124.8976 117.5326 117.5697 117.7764 118.1811 124.0422 118.7182 119.5957 121.6861 121.4731 118.9873 119.5391 121.0726 119.0348 119.8926 118.875 121.6822 119.4413 123.2271 119.7918 116.9807 124.5035 113.3962 122.0666 107.9717 111.2543 109.7108 110.7112 107.5574 109.5503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 21 0.7101 -176.9945 -179.6672 2.6282 0.0001 179.7654 -179.6228 0.1425 -1.0623 179.0572 176.8119 -3.0686 106.5777 -15.0975 -136.4805 -71.0037 167.3211 45.938 0.6795 -179.1437 -179.44 0.7367 179.2861 -2.7933 -0.6033 177.3173 0.1162 -179.9098 179.9282 -0.0978 -0.2104 179.8018 179.9784 -0.0095 -0.4406 179.7954 179.586 -0.178 -0.4876 179.9601 179.5001 -0.0522 -179.0899 0.656 0.4726 -179.7814 -0.1031 -177.851 179.6585 1.9106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.01317 0.01362 0.01484 0.01644 0.01788 0.01933 0.02008 0.02098 0.02203 0.02352 0.02507 0.02677 0.02728 0.02862 0.03129 0.04436 0.04939 0.10162 0.11034 0.11186 0.11338 0.11908 0.12063 0.12402 0.12486 0.12840 0.13281 0.16607 0.17775 0.18656 0.19029 0.19698 0.20055 0.20286 0.20548 0.21075 0.22329 0.23120 0.27905 0.29407 0.35923 0.36075 0.36103 0.36307 0.36952 0.37059 0.38892 0.40346 0.40825 0.41600 0.45300 0.47549 0.48851 0.50422 0.52009 0.56409 Angle between quadratic step and forces= 75.22 degrees. 1 2 0.00032492 0.00000013 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61067 2.67671 2.05094 2.68120 3.05396 2.67929 2.58398 2.67497 2.66085 2.58751 2.04815 2.04970 2.60535 2.05040 2.63103 2.04264 2.04397 2.49928 1.93765 2.32439 2.29917 2.34065 2.15266 2.06565 2.06486 1.98598 2.20705 2.08947 2.17987 2.05133 2.05198 2.05559 2.06265 2.16495 2.07202 2.08734 2.12382 2.12011 2.07672 2.08635 2.11311 2.07755 2.09252 2.07476 2.12375 2.08464 2.15072 2.09076 2.04170 2.17300 1.97914 2.13046 1.88446 1.94175 1.91481 1.93227 1.87723 1.91201 0.01239 -3.08914 -3.13578 0.04587 0.00000 3.13750 -3.13501 0.00249 -0.01854 3.12514 3.08595 -0.05356 1.86013 -0.26350 -2.38203 -1.23925 2.92030 0.80177 0.01186 -3.12665 -3.13182 0.01286 3.12913 -0.04875 -0.01053 3.09477 0.00203 -3.14002 3.14034 -0.00171 -0.00367 3.13813 3.14122 -0.00016 -0.00769 3.13802 3.13437 -0.00311 -0.00851 3.14090 3.13287 -0.00091 -3.12571 0.01145 0.00825 -3.13778 -0.00180 -3.10409 3.13563 0.03335 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00003 0.00001 -0.00005 0.00008 -0.00007 0.00010 0.00004 0.00000 0.00000 -0.00008 0.00000 0.00009 -0.00000 0.00000 -0.00011 0.00001 -0.00008 -0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00006 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00008 -0.00000 0.00008 -0.00007 -0.00001 -0.00003 0.00004 -0.00000 0.00006 -0.00005 -0.00012 0.00002 0.00010 -0.00001 -0.00003 0.00003 0.00018 0.00009 -0.00012 0.00002 -0.00010 -0.00008 0.00000 -0.00011 -0.00005 -0.00017 0.00002 0.00004 0.00008 0.00010 -0.00004 -0.00009 0.00007 0.00002 -0.00069 -0.00089 -0.00078 -0.00082 -0.00102 -0.00090 0.00006 0.00007 0.00010 0.00012 -0.00004 -0.00032 -0.00009 -0.00037 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00002 -0.00009 -0.00006 0.00016 0.00009 0.00013 0.00006 -0.00002 0.00028 -0.00009 0.00022 0.00003 -0.00005 -0.00001 0.00003 0.00001 -0.00005 0.00008 -0.00007 0.00010 0.00004 0.00000 0.00000 -0.00008 0.00000 0.00009 -0.00000 0.00000 -0.00011 0.00001 -0.00008 -0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00006 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00008 -0.00000 0.00008 -0.00007 -0.00001 -0.00003 0.00004 -0.00000 0.00006 -0.00005 -0.00012 0.00002 0.00010 -0.00001 -0.00003 0.00003 0.00018 0.00009 -0.00012 0.00002 -0.00010 -0.00008 0.00000 -0.00011 -0.00005 -0.00017 0.00002 0.00004 0.00008 0.00010 -0.00004 -0.00009 0.00007 0.00002 -0.00069 -0.00089 -0.00078 -0.00082 -0.00102 -0.00090 0.00006 0.00007 0.00010 0.00012 -0.00004 -0.00032 -0.00009 -0.00037 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00002 -0.00009 -0.00006 0.00016 0.00009 0.00013 0.00006 -0.00002 0.00028 -0.00009 0.00022 2.61069 2.67666 2.05093 2.68123 3.05397 2.67924 2.58406 2.67491 2.66095 2.58754 2.04815 2.04970 2.60527 2.05040 2.63112 2.04264 2.04398 2.49918 1.93767 2.32431 2.29910 2.34071 2.15267 2.06562 2.06488 1.98595 2.20711 2.08944 2.17989 2.05132 2.05198 2.05560 2.06265 2.16493 2.07202 2.08741 2.12375 2.12010 2.07680 2.08628 2.11310 2.07752 2.09256 2.07476 2.12381 2.08459 2.15059 2.09078 2.04180 2.17299 1.97911 2.13049 1.88464 1.94184 1.91470 1.93230 1.87713 1.91194 0.01240 -3.08925 -3.13584 0.04570 0.00002 3.13754 -3.13493 0.00259 -0.01858 3.12505 3.08602 -0.05354 1.85944 -0.26439 -2.38281 -1.24007 2.91929 0.80087 0.01192 -3.12657 -3.13172 0.01298 3.12909 -0.04907 -0.01062 3.09440 0.00200 -3.14003 3.14029 -0.00174 -0.00373 3.13812 3.14118 -0.00016 -0.00770 3.13799 3.13434 -0.00316 -0.00856 3.14088 3.13277 -0.00097 -3.12555 0.01154 0.00838 -3.13772 -0.00182 -3.10380 3.13554 0.03356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001642 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.317456e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3815 1.4165 1.0853 1.4188 1.6161 1.4178 1.3674 1.4155 1.4081 1.3692 1.0838 1.0847 1.3787 1.085 1.3923 1.0809 1.0816 1.3226 1.0254 1.23 1.2167 1.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 123.3383 118.3528 118.3078 113.7885 126.4546 119.718 124.8976 117.5326 117.5697 117.7764 118.1811 124.0422 118.7182 119.5957 121.6861 121.4731 118.9873 119.5391 121.0726 119.0348 119.8926 118.875 121.6822 119.4413 123.2271 119.7918 116.9807 124.5035 113.3962 122.0666 107.9717 111.2543 109.7108 110.7112 107.5574 109.5503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 0.7101 -176.9945 -179.6672 2.6282 0.0001 179.7654 -179.6228 0.1425 -1.0623 179.0572 176.8119 -3.0686 106.5777 -15.0975 -136.4805 -71.0037 167.3211 45.938 0.6795 -179.1437 -179.44 0.7367 179.2861 -2.7933 -0.6033 177.3173 0.1162 -179.9098 179.9282 -0.0978 -0.2104 179.8018 179.9784 -0.0095 -0.4406 179.7954 179.586 -0.178 -0.4876 179.9601 179.5001 -0.0522 -179.0899 0.656 0.4726 -179.7814 -0.1031 -177.851 179.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.381505 0.000000 2.345829 1.418832 0.000000 2.789157 2.514968 1.417817 0.000000 2.430302 2.890616 2.425805 1.415535 0.000000 1.416451 2.462879 2.734722 2.396084 1.369249 0.000000 1.085310 2.123804 3.342879 3.873733 3.392609 2.154582 0.000000 4.194146 3.763136 2.424555 1.408063 2.493580 3.714130 5.279338 0.000000 3.422046 3.974433 3.412688 2.166529 1.083832 2.146756 4.293839 2.748226 0.000000 2.161458 3.423390 3.818927 3.384158 2.125028 1.084655 2.456767 4.610000 2.473397 0.000000 4.991918 4.204820 2.790072 2.426381 3.744404 4.820535 6.053658 1.378693 4.118736 5.803374 0.000000 4.725290 3.633109 2.380701 2.777811 4.191839 4.957950 5.696082 2.386027 4.850417 6.025215 1.392281 0.000000 4.858701 4.657965 3.408095 2.154741 2.736300 4.091589 5.925137 1.085025 2.544156 4.812783 2.137553 3.373754 0.000000 6.058154 5.283824 3.870505 3.415397 4.640921 5.805117 7.125464 2.152806 4.843919 6.745498 1.080921 2.141564 2.487239 0.000000 5.635653 4.432874 3.326885 3.857423 5.269905 5.988518 6.546280 3.389246 5.927473 7.064467 2.181451 1.081625 4.300774 2.516551 0.000000 3.596650 2.382529 1.367384 2.382124 3.663308 4.101819 4.492734 2.715854 4.542722 5.186167 2.348915 1.322564 3.800869 3.320295 2.053561 0.000000 2.678335 1.616084 2.626440 3.971023 4.503928 3.987217 2.878350 5.037993 5.587380 4.838869 5.127329 4.165317 6.033242 6.152802 4.641806 2.859294 0.000000 3.358276 2.313294 3.038601 4.351237 4.981530 4.570020 3.576715 5.287211 6.033765 5.427130 5.246394 4.223787 6.291872 6.215052 4.584376 3.036192 1.230014 0.000000 2.893168 2.348949 3.626399 4.856249 5.116522 4.306324 2.626819 6.045919 6.183311 4.955551 6.260125 5.349177 6.985874 7.303058 5.829929 4.035744 1.216667 2.012889 0.000000 3.552867 2.344389 2.893413 4.280241 5.049456 4.743307 3.865025 5.128859 6.108653 5.661309 4.963273 3.832876 6.174629 5.910675 4.106575 2.657052 1.238621 1.991555 2.005751 0.000000 3.815710 2.451573 2.008628 3.276676 4.432058 4.618787 4.533083 3.739283 5.391500 5.680213 3.295474 2.059239 4.824171 4.187203 2.359765 1.025361 2.291807 2.419462 3.472734 1.849025 0.000000 1.8338292 1.1838267 0.7236896 1 -428.513336100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 1.09D+02 6.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.01D+01 5.75D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 2.17D-01 7.97D-02. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 2.07D-03 5.18D-03. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 1.45D-05 5.15D-04. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 1.01D-07 4.16D-05. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 6.83D-10 2.68D-06. 30 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 4.18D-12 2.15D-07. 3 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 2.54D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 474 with 66 vectors. Isotropic polarizability for W= 0.000000 154.67 Bohr**3. 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0.02946 -0.01017 0.02672 -0.12956 -0.03716 -0.04869 -0.02991 -0.01602 0.01128 0.10061 -0.05767 -0.55556 0.01912 1.15150 0.00822 0.00059 -0.00014 -0.01313 -0.00367 -0.00016 -0.00071 -0.00011 -0.00011 0.00176 0.00458 -0.00265 0.00021 0.00697 0.00058 0.00026 -0.00028 -0.00071 0.00036 0.00116 -0.00076 -0.00761 -0.00034 -0.00527 0.00461 -0.00003 -0.00106 0.00031 0.00017 0.00028 0.08750 0.05310 0.00928 0.11068 -0.06951 -0.00733 -0.00168 -0.00525 -0.00576 0.00663 0.13863 0.08948 0.01640 0.17882 -0.12174 -0.01804 -0.00112 -0.01747 -0.00281 0.01430 0.12841 0.09887 0.01123 0.14359 -0.13794 -0.01954 -0.04857 0.05312 -0.03351 -0.04137 -0.01708 -0.03625 -0.02928 0.04159 -0.00148 -0.01976 0.07279 -0.25645 -0.25590 -0.08299 -0.00690 -0.00175 0.00005 0.00334 0.00275 -0.00138 -0.00171 0.00161 0.00122 -0.00207 -0.00008 -0.00788 -0.00095 -0.00682 0.00548 0.00039 0.00031 0.00118 0.00107 -0.00118 0.00505 -0.00144 0.00029 0.01101 -0.00044 -0.00010 0.00110 -0.00136 0.00010 0.00169 -0.01269 0.00471 -0.00071 -0.00609 -0.00101 -0.00259 0.00083 0.00708 0.00655 -0.00233 -0.02180 0.01871 -0.00066 0.01110 -0.00771 -0.00580 0.00198 0.02211 0.03199 -0.01298 0.05371 0.04614 0.00758 0.10158 -0.06343 -0.01939 -0.00527 0.15560 -0.21484 0.20823 0.06897 0.03691 0.02181 -0.00758 -0.02511 -0.10591 0.04300 0.80848 -0.15456 -1.42455 -0.00298 -0.00190 -0.00070 -0.01070 0.00161 -0.00046 0.00052 0.00073 0.00127 -0.00246 0.00441 -0.00026 0.00034 0.00688 -0.00114 0.00027 0.00049 0.00143 0.00419 -0.00556 0.00034 0.00125 -0.00019 -0.00242 0.00777 0.01543 0.00158 0.00009 0.00009 0.00034 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88467 0.23553 0.23495 0.16227 0.76013 0.53253 0.52968 0.41740 0.47035 0.28118 0.14286 0.36350 -0.11772 0.04408 0.09917 0.01235 0.00367 0.00408 0.00886 0.02570 0.01664 1.10461 0.88461 0.21974 0.25534 0.14457 0.76850 0.50903 0.57824 0.38023 0.47625 0.14716 0.21173 0.31433 0.03681 -0.44834 0.06910 -0.04237 0.00363 0.00711 0.01177 0.01928 0.01895 1.10448 0.88471 0.23446 0.22258 0.17298 0.76804 0.53224 0.51270 0.45102 0.38895 0.06607 0.12836 0.33032 0.61248 0.17697 0.49957 0.10135 0.00583 0.01460 0.01182 0.02392 0.03765 1.10436 0.88482 0.23602 0.23408 0.17079 0.75876 0.53437 0.53582 0.44902 0.39609 0.16371 0.24596 0.36302 -0.37167 0.11095 -0.11474 -0.10337 0.00435 0.00973 0.01127 0.02552 0.02206 1.10437 0.88472 0.23916 0.22747 0.17508 0.75235 0.53166 0.51750 0.44557 0.44881 0.15238 0.24208 0.37435 0.10866 -0.10465 0.15259 0.04449 0.00387 0.01034 0.00386 0.01839 0.02077 1.10445 0.88467 0.23977 0.23468 0.16072 0.75988 0.53183 0.53270 0.41546 0.44708 0.19472 0.20580 0.35365 0.19043 0.05017 0.09822 0.01087 0.00370 0.00826 0.00726 0.01665 0.02319 0.27253 0.48666 0.02579 -0.06360 0.01409 0.00471 0.00523 1.10453 0.88457 0.24054 0.24022 0.14865 0.76944 0.54144 0.53809 0.38879 0.44837 0.15351 0.21121 0.31574 -1.12887 -0.08501 0.00298 0.04091 0.00375 0.01101 0.00556 0.02144 0.01877 0.27116 0.49165 0.02956 -0.02474 0.00482 0.01412 0.00617 0.27207 0.49278 0.01806 -0.04078 0.00942 0.00946 0.00539 1.10432 0.88472 0.23716 0.23335 0.17577 0.74880 0.53103 0.52512 0.45225 0.48025 0.29160 0.14387 0.37731 0.54891 0.20242 -0.00984 -0.00519 0.00385 0.00463 0.00792 0.02209 0.01601 1.10450 0.88460 0.22097 0.25038 0.16083 0.76710 0.49314 0.55618 0.41629 0.44469 0.09287 0.18292 0.29954 -0.23545 -0.06688 0.12664 0.02107 0.00520 0.01621 0.00860 0.02480 0.02626 0.27035 0.48802 0.00520 -0.07017 0.00539 0.01431 0.00462 0.27001 0.48495 -0.00200 -0.03919 0.01494 0.00432 0.00586 0.26982 0.48306 -0.01075 -0.06267 0.00765 0.01142 0.00496 1.09528 0.89583 0.26535 0.27179 0.26640 0.85824 0.60242 0.61982 0.61194 0.65072 0.25211 0.37117 0.51906 -0.22779 -0.12759 -0.13343 -0.04239 0.00244 0.00768 0.00215 0.01067 0.01101 1.13173 0.85520 0.17688 0.15912 0.16915 0.58620 0.37784 0.35851 0.38271 0.38261 0.31550 0.10891 0.24588 0.09702 0.00366 0.00873 0.05056 0.01335 0.00947 0.00950 0.01736 0.01110 0.25640 0.53244 0.24783 0.01243 0.00271 0.00285 0.00664 0.25944 0.54908 0.27576 -0.05151 0.00760 0.00234 0.00315 0.25610 0.55911 0.32432 -0.01379 0.00342 0.00408 0.00511 0.25317 0.37789 0.02353 0.01742 0.01223 0.02336 0.00931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B H H H H -0.216339 0.329707 -1.281100 0.329091 -0.353808 -0.474177 0.254602 1.124354 0.207251 0.233603 -0.976345 0.199533 0.282282 0.261107 0.296505 0.217135 -0.470977 -0.061308 -0.045852 -0.138345 0.283081 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 C C C C C C C C C N B 0.038263 0.329707 -1.281100 0.329091 -0.146557 -0.240574 1.406637 -0.715238 0.496039 0.500216 -0.716482 0.00000 206.746 6.008 173.131 3.513 1.894 84.132 193.653 9.908 166.060 3.493 1.374 87.931 -13.6390 -7.4063 -0.0004 -0.0003 0.0004 10.9040 90.8939 140.1186 172.2508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.8830 140.1055 172.2489 228.3547 271.1911 398.7605 423.6254 471.3420 479.3006 523.8097 531.2274 571.4824 630.6447 693.8204 754.6802 774.7490 810.4930 832.6092 857.0885 862.5454 896.3318 910.6797 962.7710 1006.0209 1020.0240 1025.5260 1030.1880 1075.0619 1089.5208 1150.7413 1169.4667 1176.8216 1186.6491 1206.1798 1238.4320 1253.5998 1268.7891 1321.9028 1378.6493 1436.7433 1440.8738 1478.9786 1518.3543 1597.3633 1650.9544 1655.0732 1698.9751 2278.8646 2341.0072 2430.8908 3185.4922 3197.8533 3200.7135 3212.7129 3237.6147 3250.2116 3416.4568 1.1518 2.5856 4.0831 3.0063 2.5457 3.1382 3.3690 3.2393 5.0202 2.8783 5.6966 5.9462 3.3301 5.3019 1.5847 1.9272 3.1771 1.3985 2.8464 1.4069 2.3302 1.4940 1.4248 1.3416 1.3528 1.3713 3.5747 2.4765 2.0015 1.2353 1.2937 1.0562 1.3357 1.1221 1.5732 1.9225 1.6726 1.8638 2.5225 2.2458 5.5694 2.3645 2.4350 2.7173 5.4552 6.2998 5.5630 1.0764 1.0732 1.0941 1.0877 1.0908 1.0918 1.0978 1.0923 1.0993 1.0818 0.0056 0.0299 0.0714 0.0924 0.1103 0.2940 0.3562 0.4240 0.6795 0.4653 0.9472 1.1442 0.7803 1.5037 0.5318 0.6816 1.2296 0.5712 1.2320 0.6167 1.1030 0.7300 0.7781 0.8000 0.8293 0.8497 2.2352 1.6864 1.3998 0.9638 1.0425 0.8618 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