Gaussian 16 18-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 148.9167 AuxInfo=1/0/N:1,16,14,15,12,13,2,4,11,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,10.2,11.2/rA:27nCC3HC3NN2N2HHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s1;s1;s1;s4;s11;s11;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s11;s13;s13;s12;s12;/rC:1.5794,-.6897,.1572;-.7205,-1.7089,.4407;-.3775,-2.7306,.5071;-1.9873,-1.1589,.4925;.1422,-.6744,.2746;-.5318,.4841,.222;-1.7989,.2016,.3512;1.8924,-1.2768,-.7111;1.9098,.3417,.0325;2.0387,-1.11,1.0565;-3.415,-1.8964,.702;-3.2442,-3.5337,.6847;-4.111,-1.4683,2.1317;-4.5776,-4.2301,.9881;-5.4048,-2.2553,2.3801;-5.1723,-3.7705,2.3255;-4.4846,-5.3285,.9947;-5.2959,-3.9844,.1917;-5.8719,-2.0004,3.3455;-6.1398,-1.9926,1.6043;-6.113,-4.3052,2.5241;-4.4792,-4.05,3.1341;-4.1773,-1.5684,-.2238;-4.3216,-.3894,2.1797;-3.4208,-1.674,2.9705;-2.5118,-3.8622,1.4468;-2.8526,-3.9033,-.2775; NProcShared=10 Mem=23GB OldChk=E:\Documents\Gaussian\TriazoleFLP\QHBcyclo\H-\QHBcyclo-H-_DZ.chk Chk=QHBcyclo-H-.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 QHBcyclo-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00247 0.00423 0.00485 0.00568 0.00685 0.01091 0.01339 0.01427 0.01594 0.03217 0.03544 0.03566 0.03700 0.03832 0.03925 0.04029 0.04052 0.04568 0.04650 0.04677 0.05369 0.05714 0.05913 0.05962 0.06110 0.06173 0.06450 0.06611 0.06882 0.07195 0.07770 0.07956 0.09433 0.09943 0.10352 0.10753 0.11854 0.13118 0.14114 0.15999 0.16423 0.18033 0.18224 0.19032 0.19304 0.19438 0.20406 0.21347 0.22706 0.25437 0.27014 0.27621 0.27908 0.28702 0.31122 0.31522 0.31841 0.32036 0.32194 0.32551 0.32809 0.33005 0.33119 0.33576 0.33930 0.34174 0.34786 0.35961 0.38066 0.39611 0.41050 0.44894 0.55042 0.56562 -2.43457179e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.72785 2.06388 2.05793 2.06422 2.03767 2.61012 2.56052 2.60277 3.05811 2.52458 2.46158 3.10524 3.10649 2.34981 2.89928 2.09061 2.08146 2.89874 2.07719 2.08822 2.89672 2.07993 2.07770 2.89609 2.07981 2.07835 2.07629 2.07926 1.92956 1.87923 1.93015 1.90833 1.90863 1.90756 2.29893 2.12510 1.85915 1.83563 2.25529 2.19208 2.25468 2.10798 1.92052 1.87536 1.93412 1.94037 1.94525 1.89302 1.88992 1.89578 1.89854 1.94263 1.92975 1.95395 1.88055 1.90851 1.84455 1.94702 1.95015 1.91684 1.91366 1.88578 1.84668 1.95522 1.95665 1.89937 1.90415 1.88762 1.85700 1.95375 1.95514 1.90220 1.90347 1.88978 1.85585 1.96603 1.91967 1.89814 1.92191 1.89652 1.85812 1.04072 -2.10604 3.12437 -0.02239 -1.07576 2.06066 -3.13933 0.02260 -0.00129 -3.12255 -0.00672 3.13960 3.13799 0.00113 0.00106 3.12328 -0.15686 1.95346 -2.24011 3.00888 -1.16399 0.92562 -3.13781 -0.00048 -0.00038 3.05701 0.96749 -1.08419 0.91448 -1.17505 3.05646 -1.14456 3.04909 0.99742 -3.05278 1.08129 -0.96240 -0.91321 -3.06234 1.17716 1.14407 -1.00505 -3.04874 -0.97401 -3.12159 1.11232 1.14447 -1.00310 -3.05238 3.14128 0.99371 -1.05557 0.96795 3.11241 -1.12202 3.13772 -1.00100 1.04775 -1.14067 1.00379 3.05254 1.00972 -3.12232 -1.09373 -3.09650 -0.94536 1.08324 -1.08349 1.06766 3.09625 -1.00494 3.12835 1.09944 3.10475 0.95486 -1.07406 1.09229 -1.05760 -3.08651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00026 -0.00018 -0.00026 -0.00018 -0.00026 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00008 0.00007 0.00007 0.00006 0.00005 0.00006 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 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 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00026 -0.00020 -0.00027 -0.00019 -0.00027 -0.00002 0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00000 -0.00003 0.00005 0.00004 0.00004 0.00009 0.00008 0.00008 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 2.72785 2.06388 2.05793 2.06422 2.03767 2.61012 2.56052 2.60277 3.05811 2.52457 2.46157 3.10525 3.10649 2.34981 2.89928 2.09060 2.08146 2.89874 2.07719 2.08822 2.89672 2.07993 2.07770 2.89609 2.07981 2.07835 2.07629 2.07926 1.92955 1.87922 1.93015 1.90833 1.90863 1.90756 2.29893 2.12509 1.85916 1.83562 2.25531 2.19206 2.25468 2.10797 1.92052 1.87536 1.93412 1.94039 1.94522 1.89304 1.88991 1.89577 1.89855 1.94262 1.92976 1.95396 1.88056 1.90850 1.84454 1.94704 1.95015 1.91682 1.91366 1.88578 1.84668 1.95523 1.95665 1.89936 1.90415 1.88762 1.85701 1.95375 1.95514 1.90220 1.90347 1.88979 1.85584 1.96603 1.91966 1.89814 1.92191 1.89652 1.85811 1.04053 -2.10630 3.12417 -0.02266 -1.07595 2.06040 -3.13935 0.02261 -0.00130 -3.12252 -0.00676 3.13962 3.13793 0.00114 0.00106 3.12324 -0.15681 1.95351 -2.24007 3.00897 -1.16391 0.92570 -3.13775 -0.00048 -0.00038 3.05700 0.96747 -1.08422 0.91449 -1.17504 3.05646 -1.14455 3.04910 0.99742 -3.05278 1.08127 -0.96240 -0.91321 -3.06234 1.17717 1.14406 -1.00507 -3.04875 -0.97404 -3.12161 1.11230 1.14446 -1.00312 -3.05239 3.14126 0.99369 -1.05559 0.96792 3.11238 -1.12206 3.13769 -1.00103 1.04772 -1.14069 1.00377 3.05252 1.00972 -3.12232 -1.09373 -3.09649 -0.94535 1.08323 -1.08348 1.06766 3.09625 -1.00491 3.12839 1.09948 3.10478 0.95489 -1.07402 1.09233 -1.05756 -3.08647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000447 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.365982e-10 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 1 1 1 1 2 2 2 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 5 8 9 10 3 4 5 7 11 6 7 12 13 23 14 26 27 15 24 25 16 17 18 16 19 20 21 22 1.4435 1.0922 1.089 1.0923 1.0783 1.3812 1.355 1.3773 1.6183 1.3359 1.3026 1.6432 1.6439 1.2435 1.5342 1.1063 1.1015 1.5339 1.0992 1.105 1.5329 1.1007 1.0995 1.5325 1.1006 1.0998 1.0987 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 9 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 11 11 11 14 14 26 11 11 11 15 15 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 4 5 5 7 11 11 2 6 6 7 6 12 13 23 13 23 23 14 26 27 26 27 27 15 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 110.5557 107.6717 110.5892 109.3391 109.3564 109.2952 131.7189 121.7591 106.5217 105.1736 129.2184 125.5971 129.1835 120.7782 110.0377 107.4502 110.8168 111.1748 111.4545 108.4622 108.2842 108.6205 108.7783 111.3047 110.5664 111.9532 107.7476 109.3496 105.6849 111.5563 111.7356 109.8267 109.6445 108.047 105.8067 112.026 112.108 108.8258 109.0997 108.1527 106.3985 111.9414 112.0214 108.988 109.061 108.2767 106.3322 112.6453 109.9887 108.7552 110.1173 108.6624 106.4622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 9 9 10 10 3 3 5 5 3 3 4 4 2 11 2 2 2 7 7 7 1 2 5 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 11 11 11 26 26 26 27 27 27 11 11 11 24 24 24 25 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 6 6 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 11 7 11 1 6 1 6 6 6 12 13 23 12 13 23 7 7 4 14 26 27 14 26 27 14 26 27 15 24 25 15 24 25 15 24 25 16 17 18 16 17 18 16 17 18 16 19 20 16 19 20 16 19 20 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 59.6291 -120.6672 179.0134 -1.2829 -61.6364 118.0673 -179.8705 1.2947 -0.0741 -178.9089 -0.3849 179.8861 179.7938 0.0648 0.0607 178.9505 -8.9872 111.9252 -128.3491 172.3959 -66.6917 53.034 -179.783 -0.0275 -0.0219 175.1539 55.4329 -62.1196 52.3958 -67.3253 175.1222 -65.5787 174.7002 57.1478 -174.9112 61.9531 -55.1414 -52.3233 -175.4589 67.4465 65.5504 -57.5853 -174.6798 -55.8069 -178.8538 63.731 65.5735 -57.4734 -174.8886 179.9822 56.9353 -60.4799 55.4593 178.328 -64.2872 179.7781 -57.3532 60.0315 -65.3558 57.5129 174.8977 57.8528 -178.8958 -62.6661 -177.4162 -54.1649 62.0648 -62.0791 61.1722 177.4019 -57.5789 179.2414 62.9933 177.8889 54.7092 -61.5389 62.5838 -60.5959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 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 1 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0.000000 2.531509 0.000000 2.848996 1.079777 0.000000 3.613031 1.382052 2.249916 0.000000 1.442035 1.357230 2.133554 2.194810 0.000000 2.416489 2.211983 3.231036 2.211603 1.341387 0.000000 3.499238 2.195619 3.262230 1.380678 2.130961 1.304587 0.000000 1.093852 2.888030 2.958046 4.063863 2.097060 3.138233 4.115775 0.000000 1.090222 3.360076 3.859510 4.201315 2.053153 2.453122 3.724989 1.781164 0.000000 1.093772 2.889861 2.960772 4.065684 2.097112 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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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 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|14 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|15 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88497 0.18049 0.23215 0.22697 0.73832 0.45494 0.54695 0.53828 0.47509 0.13539 0.35665 0.33201 0.07975 -0.01674 0.01159 0.01644 0.01042 0.01618 0.00822 0.01855 0.00753 1.10436 0.88465 0.23001 0.21953 0.19365 0.75225 0.51271 0.48665 0.48145 0.47013 0.15650 0.16533 0.40017 0.29521 0.04662 0.06731 0.04715 0.00605 0.01305 0.00808 0.01694 0.02995 0.27107 0.48637 0.06152 -0.04890 0.00449 0.01404 0.00731 1.10468 0.88451 0.25118 0.20512 0.15898 0.77368 0.56646 0.48251 0.40928 0.51695 0.21375 0.10620 0.34799 0.05427 -0.08090 0.12727 0.05542 0.00531 0.01256 0.01168 0.02639 0.02259 1.09536 0.89600 0.25090 0.24990 0.29168 0.86481 0.58350 0.58156 0.65625 0.60431 0.30241 0.26560 0.53595 -0.29859 -0.07434 -0.11252 -0.05576 0.00369 0.00618 0.01091 0.01560 0.01622 1.09592 0.89548 0.23358 0.26805 0.23378 0.92871 0.54721 0.60781 0.53925 0.79140 0.17434 0.27798 0.43127 -0.14031 0.05483 0.06237 0.02321 0.00601 0.01127 0.00738 0.01429 0.01982 1.09580 0.89553 0.25136 0.27961 0.21667 0.91037 0.57489 0.62606 0.50857 0.79948 0.24671 0.33898 0.43259 0.00344 0.02756 -0.01552 -0.02185 0.00484 0.00873 0.00552 0.01847 0.00847 0.27211 0.48275 0.05263 -0.00457 0.00386 0.00778 0.01003 0.27085 0.46974 0.04682 0.00630 0.00370 0.01283 0.00531 0.27213 0.48271 0.05222 -0.00633 0.00459 0.00612 0.01093 1.13180 0.85533 0.16165 0.16699 0.16664 0.58490 0.37190 0.37593 0.38173 0.10731 0.10509 0.07842 0.13113 0.14704 -0.01242 -0.00634 0.03835 0.02334 0.02540 0.01575 0.02357 0.02185 1.10439 0.88495 0.19556 0.23339 0.20207 0.73245 0.47413 0.54893 0.48043 0.50150 0.27498 0.39967 0.32356 -0.13366 -0.00344 -0.06332 0.03477 0.00711 0.01294 0.00852 0.00736 0.01097 1.10439 0.88496 0.20178 0.20505 0.22428 0.73362 0.48824 0.48703 0.52956 0.49655 0.26970 0.32658 0.38879 -0.05211 -0.03156 0.03335 -0.02460 0.00923 0.01323 0.00367 0.01271 0.00806 1.10437 0.88505 0.21355 0.21013 0.20783 0.73657 0.51522 0.49939 0.50279 0.46660 0.27131 0.31738 0.26374 0.19729 0.01758 0.02885 -0.01950 0.01260 0.01790 0.00551 0.01763 0.00777 1.10437 0.88505 0.21302 0.20689 0.21166 0.73642 0.51093 0.50564 0.50151 0.46800 0.30077 0.21844 0.33225 0.10738 -0.03864 -0.00325 0.04177 0.00981 0.01788 0.00741 0.01470 0.01155 1.10436 0.88503 0.21194 0.21119 0.21026 0.73687 0.50326 0.51087 0.50666 0.46885 0.32370 0.25216 0.28016 0.04062 0.03111 -0.01669 -0.03299 0.01194 0.01352 0.01079 0.01038 0.01303 0.27529 0.49657 0.09209 -0.00633 0.00477 0.01195 0.00465 0.27408 0.48722 0.08170 -0.00101 0.00767 0.00506 0.00846 0.27514 0.49663 0.09114 -0.00897 0.00588 0.00504 0.01047 0.27400 0.48768 0.08555 0.00340 0.00755 0.00490 0.00873 0.27492 0.49383 0.08596 -0.01237 0.01014 0.00636 0.00494 0.27391 0.48865 0.09323 0.02614 0.00791 0.00481 0.00830 0.25940 0.53592 0.35887 -0.01964 0.00375 0.00234 0.00469 0.27306 0.48964 0.09609 -0.00087 0.00489 0.01182 0.00622 0.27227 0.49333 0.11619 -0.00882 0.00807 0.00492 0.00949 0.27239 0.49325 0.13075 -0.00759 0.00769 0.00681 0.00796 0.27315 0.49210 0.10726 -0.00961 0.00544 0.00695 0.01040 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 C C H C N N N H H H B C C C C C H H H H H H H H H H H -0.358464 -0.587770 0.204102 -0.255877 0.310391 -0.083662 -0.216291 0.175411 0.184454 0.177633 0.104657 -0.237287 -0.312507 -0.479566 -0.363565 -0.287038 0.121003 0.136818 0.124674 0.128186 0.136221 0.097052 -0.145335 0.119146 0.104562 0.088749 0.114304 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.281886 -0.274937 -0.268732 -0.242915 -0.226382 0.072865 0.084336 0.094435 0.096333 0.103015 1.965832 1.221276 1.549011 1.163040 1.269116 0.121823 0.117322 0.128706 0.188451 0.161236 5.007966270525D+02 18.2928 4.9829 -3.4706 19.2744 -140.5452 -103.6526 -87.9996 -31.0579 15.4020 7.0521 -29.8127 7.0799 22.7328 -31.0579 15.4020 7.0521 881.4939 519.6623 -251.7151 306.6555 276.8664 -146.1287 244.1733 162.8378 -101.0535 -35.8125 -6787.7590 -3142.7133 -1003.6831 -2248.6098 1292.0417 -2017.6763 656.3908 1046.6760 610.0717 -1825.3027 -1279.4831 -673.8284 363.7847 432.5614 -638.0006 Gaussian 16 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 0 148.9167 AuxInfo=1/0/N:1,16,14,15,12,13,2,4,11,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,10.2,11.2/rA:27nCC3HC3NN2N2HHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s1;s1;s1;s4;s11;s11;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s11;s13;s13;s12;s12;/rC:1.5754,-.6931,.1766;-.7244,-1.7047,.4568;-.3791,-2.7219,.5501;-1.9929,-1.1586,.4824;.1353,-.6736,.273;-.5402,.4757,.1861;-1.8062,.1951,.31;1.8954,-1.3174,-.6605;1.9096,.3301,.0118;2.0172,-1.0726,1.1008;-3.419,-1.8932,.6955;-3.2552,-3.528,.6637;-4.1044,-1.4714,2.1289;-4.5826,-4.2275,.9841;-5.3936,-2.2602,2.391;-5.1615,-3.7738,2.3289;-4.4832,-5.3237,.9862;-5.3111,-3.9834,.1977;-5.8433,-2.005,3.3626;-6.1378,-1.9938,1.6262;-6.0992,-4.3086,2.5338;-4.4606,-4.0556,3.129;-4.1793,-1.5523,-.2274;-4.3141,-.3935,2.1783;-3.4017,-1.6795,2.956;-2.5105,-3.8586,1.412;-2.8797,-3.8853,-.3082; QHBcyclo-H- Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 1 2 2 2 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 5 8 9 10 3 4 5 7 11 6 7 12 13 23 14 26 27 15 24 25 16 17 18 16 19 20 21 22 1.4435 1.0922 1.089 1.0923 1.0783 1.3812 1.355 1.3773 1.6183 1.3359 1.3026 1.6432 1.6439 1.2435 1.5342 1.1063 1.1015 1.5339 1.0992 1.105 1.5329 1.1007 1.0995 1.5325 1.1006 1.0998 1.0987 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 8 8 9 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 11 11 11 14 14 26 11 11 11 15 15 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 4 5 5 7 11 11 2 6 6 7 6 12 13 23 13 23 23 14 26 27 26 27 27 15 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 110.5557 107.6717 110.5892 109.3391 109.3564 109.2952 131.7189 121.7591 106.5217 105.1736 129.2184 125.5971 129.1835 120.7782 110.0377 107.4502 110.8168 111.1748 111.4545 108.4622 108.2842 108.6205 108.7783 111.3047 110.5664 111.9532 107.7476 109.3496 105.6849 111.5563 111.7356 109.8267 109.6445 108.047 105.8067 112.026 112.108 108.8258 109.0997 108.1527 106.3985 111.9414 112.0214 108.988 109.061 108.2767 106.3322 112.6453 109.9887 108.7552 110.1173 108.6624 106.4622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 9 9 10 10 3 3 5 5 3 3 4 4 2 11 2 2 2 7 7 7 1 2 5 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 11 11 11 26 26 26 27 27 27 11 11 11 24 24 24 25 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 6 6 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 11 7 11 1 6 1 6 6 6 12 13 23 12 13 23 7 7 4 14 26 27 14 26 27 14 26 27 15 24 25 15 24 25 15 24 25 16 17 18 16 17 18 16 17 18 16 19 20 16 19 20 16 19 20 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 59.6291 -120.6672 179.0134 -1.2829 -61.6364 118.0673 -179.8705 1.2947 -0.0741 -178.9089 -0.3849 179.8861 179.7938 0.0648 0.0607 178.9505 -8.9872 111.9252 -128.3491 172.3959 -66.6917 53.034 -179.783 -0.0275 -0.0219 175.1539 55.4329 -62.1196 52.3958 -67.3253 175.1222 -65.5787 174.7002 57.1478 -174.9112 61.9531 -55.1414 -52.3233 -175.4589 67.4465 65.5504 -57.5853 -174.6798 -55.8069 -178.8538 63.731 65.5735 -57.4734 -174.8886 179.9822 56.9353 -60.4799 55.4593 178.328 -64.2872 179.7781 -57.3532 60.0315 -65.3558 57.5129 174.8977 57.8528 -178.8958 -62.6661 -177.4162 -54.1649 62.0648 -62.0791 61.1722 177.4019 -57.5789 179.2414 62.9933 177.8889 54.7092 -61.5389 62.5838 -60.5959 -176.844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00237 0.00408 0.00468 0.00574 0.00691 0.01110 0.01298 0.01430 0.01585 0.02917 0.03375 0.03543 0.03575 0.03705 0.03841 0.03916 0.04006 0.04447 0.04557 0.04704 0.05391 0.05559 0.05791 0.05816 0.06056 0.06083 0.06477 0.06523 0.06785 0.07072 0.07677 0.07711 0.09550 0.10022 0.10188 0.11011 0.12491 0.13333 0.15093 0.15717 0.16163 0.17360 0.17762 0.18804 0.19193 0.19326 0.20228 0.21017 0.22923 0.25163 0.26882 0.27330 0.27644 0.28277 0.30613 0.31046 0.31394 0.31597 0.31762 0.31979 0.32255 0.32488 0.32764 0.33123 0.33560 0.33790 0.34401 0.35503 0.37421 0.38958 0.40376 0.44856 0.54483 0.56119 Angle between quadratic step and forces= 78.81 degrees. 1 2 0.00008719 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.72785 2.06388 2.05793 2.06422 2.03767 2.61012 2.56052 2.60277 3.05811 2.52458 2.46158 3.10524 3.10649 2.34981 2.89928 2.09061 2.08146 2.89874 2.07719 2.08822 2.89672 2.07993 2.07770 2.89609 2.07981 2.07835 2.07629 2.07926 1.92956 1.87923 1.93015 1.90833 1.90863 1.90756 2.29893 2.12510 1.85915 1.83563 2.25529 2.19208 2.25468 2.10798 1.92052 1.87536 1.93412 1.94037 1.94525 1.89302 1.88992 1.89578 1.89854 1.94263 1.92975 1.95395 1.88055 1.90851 1.84455 1.94702 1.95015 1.91684 1.91366 1.88578 1.84668 1.95522 1.95665 1.89937 1.90415 1.88762 1.85700 1.95375 1.95514 1.90220 1.90347 1.88978 1.85585 1.96603 1.91967 1.89814 1.92191 1.89652 1.85812 1.04072 -2.10604 3.12437 -0.02239 -1.07576 2.06066 -3.13933 0.02260 -0.00129 -3.12255 -0.00672 3.13960 3.13799 0.00113 0.00106 3.12328 -0.15686 1.95346 -2.24011 3.00888 -1.16399 0.92562 -3.13781 -0.00048 -0.00038 3.05701 0.96749 -1.08419 0.91448 -1.17505 3.05646 -1.14456 3.04909 0.99742 -3.05278 1.08129 -0.96240 -0.91321 -3.06234 1.17716 1.14407 -1.00505 -3.04874 -0.97401 -3.12159 1.11232 1.14447 -1.00310 -3.05238 3.14128 0.99371 -1.05557 0.96795 3.11241 -1.12202 3.13772 -1.00100 1.04775 -1.14067 1.00379 3.05254 1.00972 -3.12232 -1.09373 -3.09650 -0.94536 1.08324 -1.08349 1.06766 3.09625 -1.00494 3.12835 1.09944 3.10475 0.95486 -1.07406 1.09229 -1.05760 -3.08651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00024 -0.00034 -0.00025 -0.00035 -0.00024 -0.00034 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00002 -0.00009 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00004 0.00009 0.00007 0.00009 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00024 -0.00034 -0.00025 -0.00035 -0.00024 -0.00034 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00002 -0.00009 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00004 0.00009 0.00007 0.00009 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 2.72785 2.06388 2.05793 2.06422 2.03767 2.61012 2.56052 2.60277 3.05810 2.52457 2.46158 3.10524 3.10649 2.34981 2.89928 2.09060 2.08146 2.89874 2.07719 2.08822 2.89672 2.07993 2.07769 2.89609 2.07981 2.07835 2.07629 2.07926 1.92955 1.87922 1.93015 1.90833 1.90863 1.90756 2.29893 2.12510 1.85915 1.83562 2.25530 2.19207 2.25468 2.10798 1.92052 1.87536 1.93412 1.94038 1.94522 1.89306 1.88991 1.89576 1.89855 1.94261 1.92976 1.95396 1.88056 1.90851 1.84455 1.94704 1.95015 1.91682 1.91366 1.88578 1.84668 1.95523 1.95666 1.89935 1.90415 1.88762 1.85701 1.95375 1.95514 1.90220 1.90347 1.88979 1.85584 1.96603 1.91967 1.89814 1.92191 1.89652 1.85811 1.04049 -2.10638 3.12413 -0.02274 -1.07600 2.06032 -3.13935 0.02262 -0.00130 -3.12251 -0.00679 3.13962 3.13791 0.00114 0.00106 3.12324 -0.15682 1.95349 -2.24008 3.00896 -1.16392 0.92570 -3.13773 -0.00049 -0.00038 3.05702 0.96748 -1.08421 0.91451 -1.17502 3.05647 -1.14452 3.04913 0.99744 -3.05279 1.08127 -0.96241 -0.91322 -3.06235 1.17716 1.14403 -1.00510 -3.04878 -0.97405 -3.12163 1.11227 1.14445 -1.00314 -3.05242 3.14125 0.99367 -1.05561 0.96792 3.11238 -1.12206 3.13770 -1.00103 1.04772 -1.14069 1.00377 3.05252 1.00973 -3.12231 -1.09373 -3.09648 -0.94534 1.08325 -1.08346 1.06768 3.09627 -1.00490 3.12839 1.09948 3.10478 0.95489 -1.07402 1.09233 -1.05756 -3.08646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000532 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.447730e-10 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 1 1 1 1 2 2 2 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 5 8 9 10 3 4 5 7 11 6 7 12 13 23 14 26 27 15 24 25 16 17 18 16 19 20 21 22 1.4435 1.0922 1.089 1.0923 1.0783 1.3812 1.355 1.3773 1.6183 1.3359 1.3026 1.6432 1.6439 1.2435 1.5342 1.1063 1.1015 1.5339 1.0992 1.105 1.5329 1.1007 1.0995 1.5325 1.1006 1.0998 1.0987 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 9 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 11 11 11 14 14 26 11 11 11 15 15 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 4 5 5 7 11 11 2 6 6 7 6 12 13 23 13 23 23 14 26 27 26 27 27 15 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 110.5557 107.6717 110.5892 109.3391 109.3564 109.2952 131.7189 121.7591 106.5217 105.1736 129.2184 125.5971 129.1835 120.7782 110.0377 107.4502 110.8168 111.1748 111.4545 108.4622 108.2842 108.6205 108.7783 111.3047 110.5664 111.9532 107.7476 109.3496 105.6849 111.5563 111.7356 109.8267 109.6445 108.047 105.8067 112.026 112.108 108.8258 109.0997 108.1527 106.3985 111.9414 112.0214 108.988 109.061 108.2767 106.3322 112.6453 109.9887 108.7552 110.1173 108.6624 106.4622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 9 9 10 10 3 3 5 5 3 3 4 4 2 11 2 2 2 7 7 7 1 2 5 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 11 11 11 26 26 26 27 27 27 11 11 11 24 24 24 25 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 6 6 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 6 2 6 2 6 7 11 7 11 1 6 1 6 6 6 12 13 23 12 13 23 7 7 4 14 26 27 14 26 27 14 26 27 15 24 25 15 24 25 15 24 25 16 17 18 16 17 18 16 17 18 16 19 20 16 19 20 16 19 20 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 59.6291 -120.6672 179.0134 -1.2829 -61.6364 118.0673 -179.8705 1.2947 -0.0741 -178.9089 -0.3849 179.8861 179.7938 0.0648 0.0607 178.9505 -8.9872 111.9252 -128.3491 172.3959 -66.6917 53.034 -179.783 -0.0275 -0.0219 175.1539 55.4329 -62.1196 52.3958 -67.3253 175.1222 -65.5787 174.7002 57.1478 -174.9112 61.9531 -55.1414 -52.3233 -175.4589 67.4465 65.5504 -57.5853 -174.6798 -55.8069 -178.8538 63.731 65.5735 -57.4734 -174.8886 179.9822 56.9353 -60.4799 55.4593 178.328 -64.2872 179.7781 -57.3532 60.0315 -65.3558 57.5129 174.8977 57.8528 -178.8958 -62.6661 -177.4162 -54.1649 62.0648 -62.0791 61.1722 177.4019 -57.5789 179.2414 62.9933 177.8889 54.7092 -61.5389 62.5838 -60.5959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.528080 0.000000 2.841746 1.078287 0.000000 3.611524 1.381217 2.247825 0.000000 1.443515 1.354967 2.129947 2.192743 0.000000 2.417052 2.204803 3.222248 2.206584 1.335948 0.000000 3.498857 2.191043 3.256194 1.377327 2.127264 1.302610 0.000000 1.092159 2.874304 2.934481 4.055833 2.093718 3.140655 4.114697 0.000000 1.089012 3.358094 3.852643 4.203258 2.055258 2.460314 3.730183 1.779466 0.000000 1.092336 2.886294 2.960646 4.058361 2.094265 3.126344 4.104905 1.782368 1.779127 0.000000 5.162732 2.711664 3.154184 1.618280 3.781365 3.762790 2.666584 5.514758 5.814194 5.512668 0.000000 5.622173 3.126024 2.989125 2.690743 4.449188 4.860914 4.010688 5.759204 6.479622 5.832501 1.643225 0.000000 6.056192 3.778145 4.234878 2.695781 4.696336 4.502117 3.371526 6.618251 6.625405 6.220081 1.643883 2.664110 0.000000 7.145971 4.639810 4.486040 4.046743 5.949256 6.252786 5.265136 7.289500 7.991619 7.315987 2.624122 1.534232 3.022486 0.000000 7.478417 5.084367 5.361670 4.052280 6.129568 5.991829 4.819563 7.957968 8.106021 7.615427 2.628368 3.027129 1.533948 2.550963 0.000000 7.714243 5.241546 5.209844 4.504328 6.472549 6.633723 5.575482 8.047980 8.497793 7.767778 3.039899 2.543138 2.541361 1.532877 1.532545 0.000000 7.668372 5.244547 4.878822 4.878804 6.592518 7.058276 6.170863 7.710199 8.589679 7.767823 3.603439 2.199174 4.035985 1.100652 3.491005 2.159924 0.000000 7.632256 5.128111 5.103024 4.367065 6.373666 6.530332 5.454983 7.731594 8.413110 7.936785 2.863026 2.156701 3.390605 1.099469 2.790479 2.146786 1.761688 0.000000 8.179755 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6.889830 6.629664 6.458134 2.291052 3.638677 1.099202 4.024607 2.166778 3.488105 5.075011 4.219477 2.517468 2.488222 4.317466 3.786267 2.673636 0.000000 5.785274 3.662537 4.001371 2.893882 4.551948 4.528254 3.613945 6.424054 6.396629 5.759682 2.270623 2.948410 1.105039 3.431532 2.150434 2.806488 4.281336 4.069707 2.496531 3.058346 3.790389 2.607138 3.279502 1.758149 0.000000 5.314285 2.956680 2.564782 2.902058 4.294376 4.916403 4.259410 5.492252 6.248523 5.325301 2.280640 1.106301 2.958541 2.147683 3.438809 2.806359 2.493791 3.055089 4.283393 4.084192 3.786725 2.605687 3.285064 3.980802 2.815417 0.000000 5.502091 3.159955 2.888442 2.974260 4.443244 4.973481 4.264262 5.433145 6.388234 5.820264 2.294928 1.101460 3.642301 2.164927 4.030672 3.489085 2.513045 2.485478 5.078651 4.235032 4.315248 3.787129 2.671824 4.520252 3.974040 1.759538 0.000000 2.4290599 0.4449002 0.4023277 1 -503.030137856 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.74D-14 1.19D-09 XBig12= 6.65D+01 2.10D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.74D-14 1.19D-09 XBig12= 9.59D+00 7.85D-01. 81 vectors produced by pass 2 Test12= 1.74D-14 1.19D-09 XBig12= 2.09D-01 5.13D-02. 81 vectors produced by pass 3 Test12= 1.74D-14 1.19D-09 XBig12= 2.61D-03 6.86D-03. 81 vectors produced by pass 4 Test12= 1.74D-14 1.19D-09 XBig12= 2.58D-05 5.12D-04. 81 vectors produced by pass 5 Test12= 1.74D-14 1.19D-09 XBig12= 1.83D-07 4.57D-05. 81 vectors produced by pass 6 Test12= 1.74D-14 1.19D-09 XBig12= 1.34D-09 2.92D-06. 36 vectors produced by pass 7 Test12= 1.74D-14 1.19D-09 XBig12= 7.88D-12 1.97D-07. 3 vectors produced by pass 8 Test12= 1.74D-14 1.19D-09 XBig12= 4.82D-14 1.89D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.19D-09 XBig12= 3.19D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 609 with 84 vectors. Isotropic polarizability for W= 0.000000 158.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.281886 -0.274937 -0.268732 -0.242915 -0.226382 0.072865 0.084336 0.094435 0.096333 0.103015 1.965832 1.221276 1.549011 1.163040 1.269116 0.121823 0.117322 0.128706 0.188451 0.161236 5.007966281026D+02 PT6142S 2021-05-18T13:32:08.000 -10.20492 -10.20138 -10.19927 -10.19688 -10.15966 -10.15508 -6.67354 -1.13236 -0.94770 -0.82874 -0.82307 -0.77720 -0.74513 -0.69224 -0.64176 -0.61477 -0.59754 -0.57827 -0.55045 -0.52663 -0.49136 -0.47051 -0.46201 -0.45671 -0.44660 -0.43176 -0.42351 -0.39683 -0.37449 -0.36279 -0.34832 -0.33420 -0.32877 -0.32580 -0.29955 -0.28189 -0.27494 -0.26873 -0.24292 -0.22638 0.07286 0.08434 0.09443 0.09633 0.10302 0.10700 0.11068 0.12246 0.12607 0.12765 0.13181 0.13416 0.13707 0.14438 0.14911 0.15963 0.16197 0.17526 0.17838 0.18709 0.18989 0.19550 0.20015 0.20307 0.20648 0.20960 0.22178 0.22517 0.22805 0.23022 0.23545 0.23767 0.23855 0.24196 0.24360 0.24876 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 6 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 7 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 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 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 14 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 15 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 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|14 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|15 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88497 0.18049 0.23215 0.22697 0.73832 0.45494 0.54695 0.53828 0.47509 0.13539 0.35665 0.33201 0.07975 -0.01674 0.01159 0.01644 0.01042 0.01618 0.00822 0.01855 0.00753 1.10436 0.88465 0.23001 0.21953 0.19365 0.75225 0.51271 0.48665 0.48145 0.47013 0.15650 0.16533 0.40017 0.29521 0.04662 0.06731 0.04715 0.00605 0.01305 0.00808 0.01694 0.02995 0.27107 0.48637 0.06152 -0.04890 0.00449 0.01404 0.00731 1.10468 0.88451 0.25118 0.20512 0.15898 0.77368 0.56646 0.48251 0.40928 0.51695 0.21375 0.10620 0.34799 0.05427 -0.08090 0.12727 0.05542 0.00531 0.01256 0.01168 0.02639 0.02259 1.09536 0.89600 0.25090 0.24990 0.29168 0.86481 0.58350 0.58156 0.65625 0.60431 0.30241 0.26560 0.53595 -0.29859 -0.07434 -0.11252 -0.05576 0.00369 0.00618 0.01091 0.01560 0.01622 1.09592 0.89548 0.23358 0.26805 0.23378 0.92871 0.54721 0.60781 0.53925 0.79140 0.17434 0.27798 0.43127 -0.14031 0.05483 0.06237 0.02321 0.00601 0.01127 0.00738 0.01429 0.01982 1.09580 0.89553 0.25136 0.27961 0.21667 0.91037 0.57489 0.62606 0.50857 0.79948 0.24671 0.33898 0.43259 0.00344 0.02756 -0.01552 -0.02185 0.00484 0.00873 0.00552 0.01847 0.00847 0.27211 0.48275 0.05263 -0.00457 0.00386 0.00778 0.01003 0.27085 0.46974 0.04682 0.00630 0.00370 0.01283 0.00531 0.27213 0.48271 0.05222 -0.00633 0.00459 0.00612 0.01093 1.13180 0.85533 0.16165 0.16699 0.16664 0.58490 0.37190 0.37593 0.38173 0.10731 0.10509 0.07842 0.13113 0.14704 -0.01242 -0.00634 0.03835 0.02334 0.02540 0.01575 0.02357 0.02185 1.10439 0.88495 0.19556 0.23339 0.20207 0.73245 0.47413 0.54893 0.48043 0.50150 0.27498 0.39967 0.32356 -0.13366 -0.00344 -0.06332 0.03477 0.00711 0.01294 0.00852 0.00736 0.01097 1.10439 0.88496 0.20178 0.20505 0.22428 0.73362 0.48824 0.48703 0.52956 0.49655 0.26970 0.32658 0.38879 -0.05211 -0.03156 0.03335 -0.02460 0.00923 0.01323 0.00367 0.01271 0.00806 1.10437 0.88505 0.21355 0.21013 0.20783 0.73657 0.51522 0.49939 0.50279 0.46660 0.27131 0.31738 0.26374 0.19729 0.01758 0.02885 -0.01950 0.01260 0.01790 0.00551 0.01763 0.00777 1.10437 0.88505 0.21302 0.20689 0.21166 0.73642 0.51093 0.50564 0.50151 0.46800 0.30077 0.21844 0.33225 0.10738 -0.03864 -0.00325 0.04177 0.00981 0.01788 0.00741 0.01470 0.01155 1.10436 0.88503 0.21194 0.21119 0.21026 0.73687 0.50326 0.51087 0.50666 0.46885 0.32370 0.25216 0.28016 0.04062 0.03111 -0.01669 -0.03299 0.01194 0.01352 0.01079 0.01038 0.01303 0.27529 0.49657 0.09209 -0.00633 0.00477 0.01195 0.00465 0.27408 0.48722 0.08170 -0.00101 0.00767 0.00506 0.00846 0.27514 0.49663 0.09114 -0.00897 0.00588 0.00504 0.01047 0.27400 0.48768 0.08555 0.00340 0.00755 0.00490 0.00873 0.27492 0.49383 0.08596 -0.01237 0.01014 0.00636 0.00494 0.27391 0.48865 0.09323 0.02614 0.00791 0.00481 0.00830 0.25940 0.53592 0.35887 -0.01964 0.00375 0.00234 0.00469 0.27306 0.48964 0.09609 -0.00087 0.00489 0.01182 0.00622 0.27227 0.49333 0.11619 -0.00882 0.00807 0.00492 0.00949 0.27239 0.49325 0.13075 -0.00759 0.00769 0.00681 0.00796 0.27315 0.49210 0.10726 -0.00961 0.00544 0.00695 0.01040 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 C C H C N N N H H H B C C C C C H H H H H H H H H H H -0.358464 -0.587770 0.204102 -0.255877 0.310390 -0.083662 -0.216291 0.175411 0.184454 0.177633 0.104657 -0.237286 -0.312507 -0.479567 -0.363565 -0.287038 0.121003 0.136818 0.124674 0.128186 0.136221 0.097052 -0.145335 0.119146 0.104562 0.088749 0.114304 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 11 12 13 14 15 16 C C C N N N B C C C C C 0.179034 -0.383668 -0.255877 0.310390 -0.083662 -0.216291 -0.040679 -0.034233 -0.088799 -0.221746 -0.110705 -0.053765 -1.00000 183.164 9.219 159.991 -10.468 -4.327 131.292 159.751 -2.643 152.285 -0.726 -3.853 127.641 -49.4772 -13.0498 -0.0005 0.0001 0.0005 28.0295 42.9484 75.1078 89.2902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0395 70.9769 88.2232 96.4285 165.8587 208.6910 236.2084 272.4350 320.0083 366.3710 403.3063 409.7246 437.2205 499.0523 636.9514 674.9286 713.2470 724.2522 741.4128 773.3340 805.3418 829.9687 832.6175 871.8789 906.3366 940.3166 954.1739 998.4096 1025.8750 1037.4921 1046.0052 1062.7691 1073.8353 1085.0065 1091.6408 1124.2767 1147.1247 1149.2406 1161.2903 1231.4196 1247.3391 1267.1792 1284.3858 1292.1114 1307.1197 1318.6343 1357.2725 1369.1837 1369.5301 1378.2677 1451.6653 1456.8085 1467.0871 1467.3257 1480.9464 1487.1047 1490.1218 1512.5373 1518.8347 1556.9580 2227.3137 2929.3436 2947.8527 2969.8851 2974.8020 2986.3036 2995.1191 3013.8850 3016.0654 3021.9288 3035.7650 3053.8453 3123.5476 3168.8563 3276.7110 2.7469 2.8979 1.5708 2.9834 2.4011 2.7253 1.9084 4.5072 3.2040 2.1378 3.1204 2.2146 3.4094 1.7585 2.8303 3.9343 1.4440 2.9091 3.3477 2.1576 1.8793 2.1863 1.4734 1.7454 2.3557 1.4807 1.7155 2.5031 1.6239 1.3621 3.3635 2.0398 2.3517 2.1860 1.5352 1.2961 1.5541 1.3135 1.7600 1.4544 1.7590 6.9826 1.3631 1.4370 3.4863 1.3569 1.3644 1.5921 4.5767 1.4765 1.4587 1.1006 1.0913 2.5170 1.0945 1.0995 1.0391 1.0921 1.2583 5.3925 1.0802 1.0663 1.0663 1.0676 1.0653 1.0840 1.0693 1.0893 1.0957 1.0955 1.1005 1.0345 1.1056 1.1017 1.0984 0.0015 0.0086 0.0072 0.0163 0.0389 0.0699 0.0627 0.1971 0.1933 0.1691 0.2990 0.2190 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