Gaussian 16 01-Jun-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 0 0 0 0 0 0 168.94609999999997 AuxInfo=1/0/N:12,16,1,6,22,25,2,5,20,21,3,4,32,11/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,14.4/rA:33nC3C3C3C3C3C3HHHHN4CHHHCHHHCCCHHCHHHHHHBH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s20;s20;s21s22;s21;s21;s22;s22;s25;s25;s3s20s21;s11;/rC:-.8288,1.2037,1.1537;.5253,1.0116,.9217;1.3443,2.018,.3828;.7041,3.232,.1073;-.6396,3.4596,.3431;-1.412,2.4307,.8674;-1.4285,.4001,1.5634;.9676,.051,1.1574;-1.0982,4.4172,.1288;-2.4667,2.5948,1.051;1.5124,4.3469,-.4376;1.7176,5.4435,.5582;2.1261,5.0073,1.4675;2.411,6.1698,.1362;.7593,5.9147,.7655;1.0127,4.8594,-1.7491;.8982,4.0165,-2.4275;.0567,5.3571,-1.6013;1.7419,5.568,-2.1376;3.5626,.3758,.6372;3.9606,2.5148,-.6686;5.0631,.6092,.3823;3.2028,-.4319,-.0231;3.3219,.0566,1.6544;5.1127,1.5023,-.8616;4.3208,3.3135,.0049;3.6796,2.9944,-1.6159;5.5026,1.1397,1.2342;5.6267,-.3168,.2532;6.0809,1.9858,-1.0043;4.9131,.9004,-1.7543;2.8603,1.6842,.1266;2.4322,3.9409,-.6231; NProcShared=9 Mem=20GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_5cyclo\H+\Me_5cyclo-H+.chk Chk=Me_5cyclo-H+_p.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 Me_5cyclo-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_5cyclo-H+_p.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00338 0.00358 0.00453 0.00749 0.00969 0.01107 0.01228 0.01791 0.01832 0.02122 0.02225 0.02557 0.02633 0.02805 0.02834 0.02858 0.03123 0.03602 0.03826 0.03984 0.04117 0.04293 0.04354 0.04754 0.04834 0.04894 0.04903 0.05041 0.05264 0.05617 0.05777 0.06154 0.06273 0.06631 0.07260 0.08459 0.09062 0.09527 0.11224 0.11807 0.12465 0.12793 0.13220 0.13830 0.14890 0.16035 0.16673 0.17482 0.18244 0.18468 0.18768 0.18842 0.19058 0.19496 0.19933 0.20884 0.20992 0.22610 0.23051 0.25764 0.26702 0.27577 0.27952 0.28615 0.31315 0.31448 0.32109 0.32421 0.33064 0.33290 0.33451 0.34220 0.34330 0.34508 0.34562 0.35104 0.35318 0.35403 0.35529 0.35769 0.35796 0.36535 0.36692 0.36748 0.36922 0.40355 0.42657 0.43000 0.47142 0.48204 0.51810 0.79479 -1.99712613e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.62180 2.62373 2.04678 2.65477 2.04766 2.64545 2.97248 2.61345 2.79869 2.62521 2.04658 2.04671 2.82572 2.82403 1.93220 2.05607 2.05853 2.05566 2.05613 2.05592 2.05702 2.90968 2.08543 2.06538 2.96752 2.92124 2.08866 2.07605 3.00752 2.89549 2.07060 2.06299 2.06287 2.06947 2.09153 2.09577 2.09585 2.13410 2.07657 2.07251 2.01582 2.06350 2.20378 2.15683 2.06570 2.06036 2.07466 2.12039 2.08813 2.09330 2.10379 2.08609 1.96540 1.98194 1.83022 1.95769 1.86248 1.85332 1.89113 1.89241 1.90081 1.93115 1.92275 1.92475 1.89241 1.90826 1.88896 1.92483 1.93229 1.91644 1.90702 1.99736 1.82824 1.84539 1.84481 2.03378 1.88258 1.95023 1.80899 1.86830 1.87492 2.07085 1.82738 1.91244 1.97780 1.91220 1.96267 1.87104 1.82947 1.96898 1.90320 1.97524 1.91159 1.87443 2.16018 2.25974 1.86318 -0.01463 3.13252 3.13492 -0.00111 0.00611 -3.13160 3.13974 0.00203 0.00888 -3.12029 -3.13826 0.01576 0.00526 3.12016 3.13328 -0.03501 -0.16667 2.95994 2.98882 -0.16775 -0.01335 3.12717 -3.12832 0.01219 -1.89619 2.13792 0.12222 1.22020 -1.02887 -3.04457 0.00734 -3.13809 -3.13319 0.00456 0.93370 3.03055 -1.15788 -3.08788 -0.99104 1.10372 -1.06522 1.03162 3.12638 -0.91516 1.18406 -3.01212 3.11503 -1.06894 1.01807 1.08684 -3.09712 -1.01012 1.42103 -2.81261 -0.72386 -2.79713 -0.74759 1.34117 -0.54869 1.50085 -2.69358 -2.95849 0.19517 1.31117 -1.81834 -0.73212 2.42154 1.41939 -0.73725 -2.81827 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0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00006 0.00014 0.00002 0.00010 -0.00002 -0.00003 -0.00011 -0.00012 -0.00015 -0.00019 -0.00006 -0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00016 0.00020 0.00020 0.00015 0.00019 0.00019 0.00005 0.00007 0.00002 0.00005 -0.00008 -0.00010 -0.00009 -0.00015 -0.00017 -0.00015 -0.00013 -0.00015 -0.00014 -0.00019 -0.00017 -0.00020 -0.00010 -0.00008 -0.00012 -0.00015 -0.00013 -0.00016 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 -0.00006 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00001 0.00008 0.00004 0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00010 -0.00008 0.00001 0.00007 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00012 -0.00007 -0.00011 0.00001 0.00002 0.00001 0.00001 -0.00007 -0.00005 -0.00009 -0.00007 -0.00005 -0.00009 -0.00003 0.00000 -0.00003 0.00000 0.00008 0.00011 0.00008 0.00012 0.00015 0.00012 0.00016 0.00019 0.00016 -0.00005 -0.00004 -0.00009 -0.00010 -0.00009 -0.00014 -0.00011 -0.00010 -0.00015 0.00010 0.00011 0.00009 0.00011 0.00012 0.00010 0.00005 0.00006 0.00004 -0.00013 -0.00010 -0.00018 -0.00015 -0.00020 -0.00017 -0.00011 -0.00006 -0.00010 -0.00007 -0.00002 -0.00006 -0.00006 -0.00001 -0.00005 0.00013 0.00010 0.00018 0.00014 0.00016 0.00012 0.00001 -0.00005 -0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00005 0.00004 0.00006 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00007 -0.00001 0.00006 -0.00001 -0.00001 -0.00009 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00001 0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00006 0.00002 -0.00003 0.00002 0.00012 -0.00001 0.00008 -0.00001 -0.00002 -0.00011 -0.00012 -0.00023 -0.00031 -0.00013 -0.00020 -0.00001 0.00001 0.00000 0.00002 0.00009 0.00016 0.00011 0.00008 0.00015 0.00010 0.00002 0.00007 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00003 -0.00024 -0.00021 -0.00030 -0.00020 -0.00017 -0.00026 -0.00025 -0.00022 -0.00031 0.00004 0.00007 0.00004 0.00004 0.00007 0.00004 0.00006 0.00008 0.00005 -0.00017 -0.00011 -0.00017 -0.00010 -0.00019 -0.00012 -0.00017 -0.00011 -0.00013 -0.00010 -0.00004 -0.00007 -0.00008 -0.00002 -0.00004 0.00018 0.00011 0.00026 0.00019 0.00021 0.00015 0.00001 -0.00005 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00007 -0.00003 2.62179 2.62372 2.04678 2.65477 2.04766 2.64546 2.97249 2.61345 2.79871 2.62522 2.04659 2.04671 2.82570 2.82400 1.93219 2.05606 2.05852 2.05566 2.05614 2.05592 2.05701 2.90969 2.08543 2.06538 2.96752 2.92124 2.08863 2.07604 3.00752 2.89548 2.07060 2.06298 2.06287 2.06947 2.09154 2.09577 2.09585 2.13409 2.07658 2.07250 2.01582 2.06349 2.20379 2.15683 2.06567 2.06039 2.07465 2.12042 2.08811 2.09330 2.10378 2.08610 1.96540 1.98196 1.83017 1.95764 1.86252 1.85338 1.89115 1.89245 1.90079 1.93113 1.92276 1.92473 1.89248 1.90824 1.88901 1.92483 1.93228 1.91635 1.90703 1.99733 1.82824 1.84540 1.84479 2.03381 1.88253 1.95025 1.80899 1.86837 1.87486 2.07086 1.82739 1.91244 1.97777 1.91222 1.96268 1.87104 1.82944 1.96896 1.90321 1.97522 1.91162 1.87446 2.16020 2.25974 1.86317 -0.01465 3.13254 3.13488 -0.00112 0.00611 -3.13166 3.13977 0.00200 0.00891 -3.12017 -3.13827 0.01584 0.00525 3.12014 3.13317 -0.03512 -0.16690 2.95964 2.98870 -0.16795 -0.01336 3.12718 -3.12833 0.01221 -1.89610 2.13808 0.12233 1.22029 -1.02872 -3.04447 0.00736 -3.13802 -3.13320 0.00461 0.93371 3.03056 -1.15789 -3.08790 -0.99105 1.10368 -1.06519 1.03167 3.12640 -0.91540 1.18385 -3.01242 3.11483 -1.06911 1.01781 1.08659 -3.09735 -1.01043 1.42107 -2.81254 -0.72382 -2.79709 -0.74752 1.34120 -0.54864 1.50093 -2.69353 -2.95866 0.19506 1.31101 -1.81845 -0.73231 2.42142 1.41923 -0.73736 -2.81840 -2.81501 1.31159 -0.76945 -0.56521 -2.72179 1.48035 -2.90406 0.22447 1.38918 -1.76548 -0.73037 2.39815 0.70621 2.85878 -1.33358 -1.34351 0.80906 2.89989 2.86085 -1.26978 0.82105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001061 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.857164e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 25 25 2 6 7 3 8 4 32 5 11 6 9 10 12 16 33 13 14 15 17 18 19 22 23 24 32 25 26 27 32 25 28 29 30 31 1.3874 1.3884 1.0831 1.4048 1.0836 1.3999 1.573 1.383 1.481 1.3892 1.083 1.0831 1.4953 1.4944 1.0225 1.088 1.0893 1.0878 1.0881 1.0879 1.0885 1.5397 1.1036 1.0929 1.5703 1.5459 1.1053 1.0986 1.5915 1.5322 1.0957 1.0917 1.0916 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 23 23 24 25 25 25 26 26 27 20 20 20 25 25 28 21 21 21 22 22 30 3 3 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 32 32 32 6 7 7 3 8 8 4 32 32 5 11 11 6 9 9 5 10 10 12 16 33 16 33 33 13 14 15 14 15 15 17 18 19 18 19 19 23 24 32 24 32 32 26 27 32 27 32 32 25 28 29 28 29 29 22 30 31 30 31 31 20 21 21 119.8361 120.0788 120.0835 122.275 118.9784 118.7458 115.498 118.2301 126.2675 123.5773 118.3559 118.0498 118.8693 121.4895 119.6412 119.9371 120.5384 119.5241 112.6091 113.557 104.8639 112.1674 106.7122 106.1876 108.3538 108.4273 108.9085 110.6467 110.1653 110.2801 108.427 109.3351 108.2292 110.2848 110.7122 109.804 109.2645 114.4405 104.7504 105.7331 105.6996 116.5272 107.8638 111.7401 103.6472 107.0457 107.4253 118.6509 104.701 109.575 113.3196 109.5611 112.4528 107.2027 104.8209 112.8144 109.0451 113.1729 109.5259 107.3972 123.7694 129.4738 106.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 7 7 2 2 7 7 1 1 8 8 2 2 32 32 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 33 33 33 4 4 4 12 12 12 33 33 33 23 23 23 24 24 24 32 32 32 22 22 23 23 24 24 26 26 26 27 27 27 32 32 32 25 25 26 26 27 27 20 20 20 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 32 32 32 32 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 32 4 32 5 11 5 11 20 21 20 21 6 9 6 9 12 16 33 12 16 33 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 25 28 29 25 28 29 25 28 29 3 21 3 21 3 21 22 30 31 22 30 31 22 30 31 3 20 3 20 3 20 21 30 31 21 30 31 21 30 -0.8381 179.4804 179.6177 -0.0637 0.35 -179.4276 179.8941 0.1165 0.509 -178.7794 -179.8089 0.9027 0.3013 178.7718 179.5237 -2.0058 -9.5496 169.5923 171.247 -9.6111 -0.7649 179.1735 -179.2398 0.6986 -108.6436 122.494 7.0027 69.9125 -58.9498 -174.4411 0.4207 -179.7994 -179.5188 0.2611 53.4973 173.6376 -66.3418 -176.9225 -56.7822 63.2385 -61.0328 59.1075 179.1281 -52.4348 67.8417 -172.5816 178.4779 -61.2456 58.3312 62.2714 -177.4522 -57.8754 81.419 -161.1506 -41.474 -160.264 -42.8335 76.8431 -31.4379 85.9925 -154.3308 -169.5093 11.1824 75.1248 -104.1835 -41.9475 138.7442 81.3252 -42.2413 -161.4748 -161.2824 75.1511 -44.0823 -32.3796 -155.9461 84.8205 -166.4007 12.8544 79.5793 -101.1656 -41.8595 137.3956 40.4626 163.7988 -76.4078 -76.9773 46.3589 166.1523 163.9153 -72.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 5 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 1.387151 0.000000 2.445407 1.405020 0.000000 2.749332 2.371757 1.399871 0.000000 2.404556 2.771993 2.452689 1.383058 0.000000 1.388392 2.401964 2.828829 2.386916 1.389221 0.000000 1.083148 2.145442 3.420539 3.832465 3.386999 2.146637 0.000000 2.134403 1.083521 2.147321 3.360184 3.855424 3.377753 2.455188 0.000000 3.383718 3.855105 3.433137 2.157129 1.083162 2.142429 4.278319 4.938493 0.000000 2.151384 3.387450 3.911913 3.369010 2.141748 1.083097 2.481363 4.275096 2.458488 0.000000 4.230076 3.734455 2.474886 1.480996 2.455225 3.731864 5.313221 4.614704 2.672278 4.595543 0.000000 4.981435 4.603781 3.450195 2.474077 3.088456 4.355063 6.028596 5.477236 3.027611 5.085857 1.495384 0.000000 4.826775 4.338881 3.274687 2.650255 3.362871 4.417825 5.819883 5.099344 3.540698 5.204570 2.107596 1.088043 0.000000 6.016159 5.547931 4.293703 3.397794 4.085885 5.397284 7.075891 6.369128 3.922544 6.116319 2.111772 1.089259 1.790198 0.000000 4.986686 4.911171 3.958963 2.762850 2.857138 4.106505 5.986193 5.880518 2.469491 4.637928 2.114905 1.087877 1.784511 1.785876 0.000000 5.018119 4.709127 3.567690 2.487940 3.011120 4.315454 6.067711 5.618724 2.859669 5.007449 1.494128 2.482281 3.407023 2.688265 2.738822 0.000000 4.870328 4.515084 3.477242 2.660587 3.217397 4.325280 5.866831 5.346196 3.268167 5.044185 2.108636 3.409155 4.202438 3.673941 3.717270 1.088036 0.000000 5.062178 5.046632 4.091999 2.802622 2.804742 4.100675 6.065772 6.049380 2.282708 4.586154 2.119885 2.725743 3.717838 3.036795 2.531108 1.087827 1.785450 0.000000 6.040528 5.621337 4.371788 3.401950 4.033688 5.368307 7.103188 6.472479 3.811394 6.059574 2.105607 2.698778 3.668551 2.445394 3.084418 1.088456 1.789635 1.780921 0.000000 4.498489 3.116175 2.771659 4.075497 5.220565 5.387159 5.076347 2.666471 6.189809 6.437945 4.596503 5.393627 4.919697 5.928505 6.209251 5.683209 5.454029 6.489641 6.162205 0.000000 5.289447 4.073107 2.863044 3.423618 4.803923 5.588413 6.204532 4.285182 5.463121 6.653796 3.066457 3.887515 3.760366 4.050593 4.885110 3.918460 3.837566 4.918163 4.049922 2.537538 0.000000 5.971847 4.587469 3.976672 5.094696 6.375497 6.743845 6.601472 4.205405 7.247514 7.815840 5.220162 5.881627 5.398777 6.165581 6.842425 6.246055 6.070572 7.179246 6.478427 1.539793 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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 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 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 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|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88466 0.23563 0.22966 0.17354 0.75802 0.52903 0.52134 0.43904 0.46137 0.18940 0.21974 0.33334 0.26495 0.04615 0.03429 0.00897 0.00425 0.00897 0.00765 0.01658 0.02030 1.10449 0.88462 0.23706 0.22744 0.16793 0.76248 0.52976 0.52040 0.42413 0.46727 0.18398 0.26833 0.31828 -0.11711 0.00956 0.06701 0.01739 0.00564 0.01098 0.00563 0.01854 0.01888 1.10442 0.88469 0.23968 0.21977 0.17527 0.74812 0.55643 0.50658 0.44657 0.48580 0.25137 0.17947 0.35405 -0.14162 -0.01666 -0.11920 -0.05415 0.00580 0.00651 0.00987 0.01546 0.01751 1.10452 0.88460 0.22926 0.20757 0.18829 0.75720 0.51930 0.48906 0.47274 0.42673 0.15587 0.14507 0.33645 -0.17766 -0.02324 -0.07647 0.05264 0.00624 0.01434 0.01347 0.02289 0.03032 1.10435 0.88466 0.23227 0.23016 0.18221 0.75315 0.52051 0.52020 0.45548 0.44184 0.14885 0.26481 0.34354 0.04853 -0.02727 0.12478 -0.00489 0.00589 0.01055 0.00580 0.01885 0.01498 1.10445 0.88466 0.23342 0.23170 0.17039 0.76179 0.52830 0.52455 0.43182 0.45468 0.27349 0.17208 0.31223 0.23124 0.15392 -0.05625 0.00828 0.00604 0.00591 0.01052 0.02008 0.01652 0.27085 0.48773 0.00195 -0.04733 0.00753 0.01025 0.00673 0.27226 0.48184 0.01276 -0.05730 0.00621 0.01294 0.00550 0.27108 0.48510 0.02348 -0.02839 0.00651 0.01299 0.00607 0.27084 0.48640 -0.00403 -0.05455 0.01469 0.00445 0.00540 1.09542 0.89594 0.27080 0.25919 0.25494 0.85915 0.62213 0.60863 0.60335 0.67617 0.41776 0.39073 0.38108 -0.28359 0.10453 -0.04458 -0.00450 0.00880 0.00575 0.00917 0.00625 0.00803 1.10440 0.88479 0.23404 0.19686 0.20483 0.74281 0.54974 0.48150 0.49599 0.52894 0.34616 0.21171 0.25244 0.13877 -0.00306 0.01265 -0.02080 0.00852 0.00779 0.01902 0.00746 0.01240 0.26951 0.47126 -0.01536 0.01051 0.00602 0.00461 0.01123 0.26990 0.46864 -0.00277 0.00094 0.00851 0.00853 0.00476 0.27049 0.46472 -0.00101 0.00290 0.01154 0.00585 0.00455 1.10439 0.88480 0.22814 0.22784 0.18033 0.74130 0.53875 0.53887 0.45021 0.53770 0.32770 0.31996 0.16641 0.10459 -0.00371 0.02289 -0.04299 0.01358 0.00901 0.01510 0.00589 0.01151 0.26940 0.46972 -0.01375 0.00548 0.00475 0.00960 0.00742 0.27064 0.46561 0.00675 0.00305 0.01216 0.00673 0.00323 0.27008 0.46821 -0.00066 -0.00209 0.00812 0.00887 0.00481 1.10425 0.88493 0.20719 0.22516 0.21270 0.72483 0.50567 0.53345 0.50512 0.51427 0.27955 0.35845 0.38671 -0.00927 -0.10788 -0.04725 0.04149 0.00765 0.00896 0.00828 0.00864 0.00964 1.10429 0.88490 0.21752 0.21345 0.21008 0.72292 0.52470 0.50857 0.49778 0.55276 0.37353 0.37114 0.38124 -0.04384 -0.14527 -0.01134 0.00722 0.00493 0.00677 0.01386 0.00828 0.00922 1.10434 0.88506 0.20682 0.21702 0.21074 0.73274 0.50569 0.51451 0.50947 0.49501 0.23941 0.33701 0.26260 0.28781 -0.00429 0.04585 -0.03260 0.01232 0.00970 0.01224 0.01005 0.01450 0.26336 0.47565 0.01787 0.00328 0.00562 0.01045 0.00771 0.26915 0.47225 0.03953 0.00026 0.00501 0.00678 0.01209 1.10436 0.88503 0.21103 0.20690 0.21519 0.73505 0.50623 0.50305 0.51720 0.49226 0.30064 0.26467 0.26947 0.28615 0.05419 0.03120 -0.03580 0.01294 0.00657 0.01523 0.01034 0.01384 0.26392 0.47576 0.00451 0.01048 0.00653 0.00877 0.00818 0.26848 0.48881 0.02111 0.03030 0.00623 0.00624 0.01189 0.27331 0.48121 0.04032 0.01105 0.00569 0.00644 0.00926 0.27337 0.48098 0.02590 -0.01606 0.00678 0.01061 0.00473 0.27352 0.48114 0.02918 -0.01245 0.01127 0.00607 0.00471 0.27326 0.47811 0.03356 0.00564 0.00469 0.00712 0.00960 1.13285 0.85360 0.19808 0.16949 0.08625 0.65855 0.40808 0.35517 0.20434 0.26570 -0.05816 0.05228 0.03115 0.09076 0.12256 -0.08751 0.03629 0.01351 0.02229 0.01438 0.03279 0.03198 0.26325 0.38054 -0.09854 -0.10776 0.02388 0.01197 0.00816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H N C H H H C H H H C C C H H C H H H H H H B H -0.491286 -0.132699 0.124252 0.220780 -0.279253 -0.479798 0.262285 0.265796 0.223152 0.276787 -0.145133 -0.416971 0.242220 0.241484 0.240971 -0.382293 0.247384 0.231836 0.242666 -0.362542 -0.412712 -0.575998 0.216060 0.194921 -0.605731 0.221841 0.166934 0.172723 0.213688 0.206560 0.188017 0.365570 0.518490 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.453407 -0.447708 -0.435244 -0.410443 -0.407765 -0.060712 -0.022589 -0.008261 0.008377 0.010679 1.380127 1.150969 1.241246 1.182137 1.136029 1.088737 1.281985 0.225081 0.184339 0.154876 5.455355153763D+02 6.5821 18.5738 -1.1354 19.7382 -56.8852 8.4436 -77.6892 24.9666 -4.7013 -9.4469 -14.8416 50.4872 -35.6456 24.9666 -4.7013 -9.4469 -394.2860 -157.6329 -37.7510 -30.4109 -131.0557 -7.3443 -145.4648 -184.1746 -51.7966 -12.2871 -3688.7016 -2144.2864 -459.9277 -711.5921 84.5642 -241.1716 -115.0629 100.5674 29.4582 -1099.3163 -725.8512 -712.3816 29.7394 -12.6613 -250.6905 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 0 0 0 0 0 0 168.94609999999997 AuxInfo=1/0/N:12,16,1,6,22,25,2,5,20,21,3,4,32,11/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,14.4/rA:33nC3C3C3C3C3C3HHHHN4CHHHCHHHCCCHHCHHHHHHBH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s20;s20;s21s22;s21;s21;s22;s22;s25;s25;s3s20s21;s11;/rC:-.8313,1.2036,1.1566;.5219,1.0091,.9201;1.3411,2.0144,.3798;.7026,3.2298,.1062;-.6399,3.4595,.3458;-1.4126,2.432,.8724;-1.4311,.4015,1.5687;.963,.0477,1.1549;-1.0966,4.4182,.1332;-2.4659,2.5992,1.0611;1.513,4.343,-.4393;1.7255,5.44,.5543;2.1384,5.0049,1.4621;2.4179,6.1635,.1257;.7693,5.9133,.7667;1.0142,4.8584,-1.7503;.9073,4.0174,-2.4323;.0543,5.3488,-1.6028;1.7393,5.5745,-2.1328;3.5608,.3724,.6308;3.9566,2.5164,-.6677;5.0615,.6139,.3855;3.2081,-.4336,-.0354;3.3149,.0474,1.645;5.1133,1.5085,-.8574;4.312,3.3174,.0058;3.6739,2.9944,-1.6155;5.4919,1.148,1.24;5.6327,-.3078,.2598;6.0804,1.9953,-.9963;4.9189,.9055,-1.7507;2.8569,1.6813,.1237;2.431,3.9326,-.625; Me_5cyclo-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 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 25 25 2 6 7 3 8 4 32 5 11 6 9 10 12 16 33 13 14 15 17 18 19 22 23 24 32 25 26 27 32 25 28 29 30 31 1.3874 1.3884 1.0831 1.4048 1.0836 1.3999 1.573 1.383 1.481 1.3892 1.083 1.0831 1.4953 1.4944 1.0225 1.088 1.0893 1.0878 1.0881 1.0879 1.0885 1.5397 1.1036 1.0929 1.5703 1.5459 1.1053 1.0986 1.5915 1.5322 1.0957 1.0917 1.0916 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 23 23 24 25 25 25 26 26 27 20 20 20 25 25 28 21 21 21 22 22 30 3 3 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 32 32 32 6 7 7 3 8 8 4 32 32 5 11 11 6 9 9 5 10 10 12 16 33 16 33 33 13 14 15 14 15 15 17 18 19 18 19 19 23 24 32 24 32 32 26 27 32 27 32 32 25 28 29 28 29 29 22 30 31 30 31 31 20 21 21 119.8361 120.0788 120.0835 122.275 118.9784 118.7458 115.498 118.2301 126.2675 123.5773 118.3559 118.0498 118.8693 121.4895 119.6412 119.9371 120.5384 119.5241 112.6091 113.557 104.8639 112.1674 106.7122 106.1876 108.3538 108.4273 108.9085 110.6467 110.1653 110.2801 108.427 109.3351 108.2292 110.2848 110.7122 109.804 109.2645 114.4405 104.7504 105.7331 105.6996 116.5272 107.8638 111.7401 103.6472 107.0457 107.4253 118.6509 104.701 109.575 113.3196 109.5611 112.4528 107.2027 104.8209 112.8144 109.0451 113.1729 109.5259 107.3972 123.7694 129.4738 106.7525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 32 32 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 33 33 33 4 4 4 12 12 12 33 33 33 23 23 23 24 24 24 32 32 32 22 22 23 23 24 24 26 26 26 27 27 27 32 32 32 25 25 26 26 27 27 20 20 20 28 28 28 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 32 32 32 32 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 32 4 32 5 11 5 11 20 21 20 21 6 9 6 9 12 16 33 12 16 33 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 25 28 29 25 28 29 25 28 29 3 21 3 21 3 21 22 30 31 22 30 31 22 30 31 3 20 3 20 3 20 21 30 31 21 30 31 21 30 31 -0.8381 179.4804 179.6177 -0.0637 0.35 -179.4276 179.8941 0.1165 0.509 -178.7794 -179.8089 0.9027 0.3013 178.7718 179.5237 -2.0058 -9.5496 169.5923 171.247 -9.6111 -0.7649 179.1735 -179.2398 0.6986 -108.6436 122.494 7.0027 69.9125 -58.9498 -174.4411 0.4207 -179.7994 -179.5188 0.2611 53.4973 173.6376 -66.3418 -176.9225 -56.7822 63.2385 -61.0328 59.1075 179.1281 -52.4348 67.8417 -172.5816 178.4779 -61.2456 58.3312 62.2714 -177.4522 -57.8754 81.419 -161.1506 -41.474 -160.264 -42.8335 76.8431 -31.4379 85.9925 -154.3308 -169.5093 11.1824 75.1248 -104.1835 -41.9475 138.7442 81.3252 -42.2413 -161.4748 -161.2824 75.1511 -44.0823 -32.3796 -155.9461 84.8205 -166.4007 12.8544 79.5793 -101.1656 -41.8595 137.3956 40.4626 163.7988 -76.4078 -76.9773 46.3589 166.1523 163.9153 -72.7485 47.0448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00309 0.00373 0.00385 0.00484 0.00827 0.01004 0.01100 0.01327 0.01796 0.01950 0.02149 0.02328 0.02591 0.02669 0.02787 0.02812 0.02953 0.03107 0.03776 0.04014 0.04051 0.04178 0.04216 0.04345 0.04764 0.04846 0.04911 0.04967 0.05198 0.05286 0.05626 0.05977 0.06175 0.06256 0.06670 0.07289 0.08513 0.09143 0.09477 0.11322 0.11950 0.12436 0.12846 0.13082 0.13783 0.15052 0.15779 0.16805 0.17578 0.18367 0.18492 0.18862 0.19034 0.19462 0.19537 0.20182 0.21015 0.21184 0.22748 0.23585 0.25964 0.26754 0.27699 0.28206 0.28764 0.31365 0.31529 0.31984 0.32521 0.32968 0.33164 0.33367 0.34180 0.34233 0.34406 0.34776 0.35251 0.35282 0.35383 0.35410 0.35731 0.35783 0.36451 0.36573 0.36644 0.36919 0.40717 0.42801 0.43063 0.47266 0.48343 0.51933 0.83329 Angle between quadratic step and forces= 65.22 degrees. 1 2 0.00017997 0.00000002 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 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.62180 2.62373 2.04678 2.65477 2.04766 2.64545 2.97248 2.61345 2.79869 2.62521 2.04658 2.04671 2.82572 2.82403 1.93220 2.05607 2.05853 2.05566 2.05613 2.05592 2.05702 2.90968 2.08543 2.06538 2.96752 2.92124 2.08866 2.07605 3.00752 2.89549 2.07060 2.06299 2.06287 2.06947 2.09153 2.09577 2.09585 2.13410 2.07657 2.07251 2.01582 2.06350 2.20378 2.15683 2.06570 2.06036 2.07466 2.12039 2.08813 2.09330 2.10379 2.08609 1.96540 1.98194 1.83022 1.95769 1.86248 1.85332 1.89113 1.89241 1.90081 1.93115 1.92275 1.92475 1.89241 1.90826 1.88896 1.92483 1.93229 1.91644 1.90702 1.99736 1.82824 1.84539 1.84481 2.03378 1.88258 1.95023 1.80899 1.86830 1.87492 2.07085 1.82738 1.91244 1.97780 1.91220 1.96267 1.87104 1.82947 1.96898 1.90320 1.97524 1.91159 1.87443 2.16018 2.25974 1.86318 -0.01463 3.13252 3.13492 -0.00111 0.00611 -3.13160 3.13974 0.00203 0.00888 -3.12029 -3.13826 0.01576 0.00526 3.12016 3.13328 -0.03501 -0.16667 2.95994 2.98882 -0.16775 -0.01335 3.12717 -3.12832 0.01219 -1.89619 2.13792 0.12222 1.22020 -1.02887 -3.04457 0.00734 -3.13809 -3.13319 0.00456 0.93370 3.03055 -1.15788 -3.08788 -0.99104 1.10372 -1.06522 1.03162 3.12638 -0.91516 1.18406 -3.01212 3.11503 -1.06894 1.01807 1.08684 -3.09712 -1.01012 1.42103 -2.81261 -0.72386 -2.79713 -0.74759 1.34117 -0.54869 1.50085 -2.69358 -2.95849 0.19517 1.31117 -1.81834 -0.73212 2.42154 1.41939 -0.73725 -2.81827 -2.81491 1.31163 -0.76938 -0.56513 -2.72177 1.48040 -2.90424 0.22435 1.38892 -1.76567 -0.73059 2.39801 0.70621 2.85883 -1.33357 -1.34351 0.80912 2.89990 2.86086 -1.26970 0.82109 -0.00001 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 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00006 0.00004 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00008 -0.00002 0.00006 -0.00001 -0.00001 -0.00010 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00004 0.00001 0.00001 0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00014 0.00000 0.00010 -0.00002 -0.00002 -0.00013 -0.00013 -0.00014 -0.00022 -0.00002 -0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00011 0.00018 0.00013 0.00011 0.00018 0.00012 0.00002 0.00008 0.00000 0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 0.00000 0.00007 0.00008 0.00006 -0.00024 -0.00021 -0.00030 -0.00020 -0.00017 -0.00026 -0.00025 -0.00022 -0.00031 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00005 0.00002 -0.00014 -0.00007 -0.00011 -0.00005 -0.00012 -0.00005 -0.00015 -0.00010 -0.00012 -0.00009 -0.00003 -0.00005 -0.00006 0.00000 -0.00003 0.00016 0.00008 0.00022 0.00015 0.00019 0.00011 0.00002 -0.00004 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00006 0.00004 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00008 -0.00002 0.00006 -0.00001 -0.00001 -0.00010 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00004 0.00001 0.00001 0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00014 0.00000 0.00010 -0.00002 -0.00002 -0.00013 -0.00013 -0.00014 -0.00022 -0.00002 -0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00011 0.00018 0.00013 0.00011 0.00018 0.00012 0.00002 0.00008 0.00000 0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 0.00000 0.00007 0.00008 0.00006 -0.00024 -0.00021 -0.00030 -0.00020 -0.00017 -0.00026 -0.00025 -0.00022 -0.00031 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00005 0.00002 -0.00014 -0.00007 -0.00011 -0.00005 -0.00012 -0.00005 -0.00015 -0.00010 -0.00012 -0.00009 -0.00003 -0.00005 -0.00006 0.00000 -0.00003 0.00016 0.00008 0.00022 0.00015 0.00019 0.00011 0.00002 -0.00004 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00006 -0.00002 2.62179 2.62372 2.04678 2.65477 2.04766 2.64546 2.97249 2.61345 2.79871 2.62522 2.04659 2.04671 2.82570 2.82400 1.93219 2.05606 2.05852 2.05566 2.05614 2.05592 2.05701 2.90968 2.08543 2.06537 2.96751 2.92124 2.08863 2.07605 3.00752 2.89547 2.07060 2.06298 2.06287 2.06946 2.09154 2.09577 2.09585 2.13409 2.07658 2.07250 2.01582 2.06349 2.20379 2.15683 2.06567 2.06039 2.07465 2.12042 2.08811 2.09330 2.10378 2.08610 1.96540 1.98196 1.83017 1.95763 1.86252 1.85338 1.89116 1.89245 1.90079 1.93113 1.92276 1.92473 1.89248 1.90824 1.88901 1.92483 1.93228 1.91634 1.90702 1.99735 1.82824 1.84540 1.84477 2.03383 1.88254 1.95025 1.80900 1.86837 1.87485 2.07086 1.82739 1.91243 1.97777 1.91222 1.96268 1.87104 1.82944 1.96896 1.90321 1.97522 1.91162 1.87446 2.16021 2.25974 1.86317 -0.01465 3.13254 3.13487 -0.00112 0.00610 -3.13167 3.13976 0.00200 0.00892 -3.12015 -3.13826 0.01586 0.00524 3.12014 3.13315 -0.03514 -0.16681 2.95972 2.98880 -0.16785 -0.01336 3.12718 -3.12833 0.01221 -1.89608 2.13810 0.12235 1.22031 -1.02869 -3.04445 0.00737 -3.13801 -3.13320 0.00461 0.93374 3.03059 -1.15786 -3.08787 -0.99102 1.10372 -1.06515 1.03170 3.12644 -0.91540 1.18385 -3.01242 3.11483 -1.06911 1.01781 1.08659 -3.09735 -1.01043 1.42101 -2.81261 -0.72388 -2.79716 -0.74759 1.34113 -0.54867 1.50090 -2.69356 -2.95863 0.19510 1.31106 -1.81839 -0.73225 2.42149 1.41924 -0.73735 -2.81839 -2.81499 1.31161 -0.76944 -0.56519 -2.72178 1.48037 -2.90408 0.22443 1.38914 -1.76553 -0.73040 2.39812 0.70622 2.85879 -1.33357 -1.34349 0.80907 2.89990 2.86086 -1.26976 0.82106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000718 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.648529e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 25 25 2 6 7 3 8 4 32 5 11 6 9 10 12 16 33 13 14 15 17 18 19 22 23 24 32 25 26 27 32 25 28 29 30 31 1.3874 1.3884 1.0831 1.4048 1.0836 1.3999 1.573 1.383 1.481 1.3892 1.083 1.0831 1.4953 1.4944 1.0225 1.088 1.0893 1.0878 1.0881 1.0879 1.0885 1.5397 1.1036 1.0929 1.5703 1.5459 1.1053 1.0986 1.5915 1.5322 1.0957 1.0917 1.0916 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 23 23 24 25 25 25 26 26 27 20 20 20 25 25 28 21 21 21 22 22 30 3 3 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 32 32 32 6 7 7 3 8 8 4 32 32 5 11 11 6 9 9 5 10 10 12 16 33 16 33 33 13 14 15 14 15 15 17 18 19 18 19 19 23 24 32 24 32 32 26 27 32 27 32 32 25 28 29 28 29 29 22 30 31 30 31 31 20 21 21 119.8361 120.0788 120.0835 122.275 118.9784 118.7458 115.498 118.2301 126.2675 123.5773 118.3559 118.0498 118.8693 121.4895 119.6412 119.9371 120.5384 119.5241 112.6091 113.557 104.8639 112.1674 106.7122 106.1876 108.3538 108.4273 108.9085 110.6467 110.1653 110.2801 108.427 109.3351 108.2292 110.2848 110.7122 109.804 109.2645 114.4405 104.7504 105.7331 105.6996 116.5272 107.8638 111.7401 103.6472 107.0457 107.4253 118.6509 104.701 109.575 113.3196 109.5611 112.4528 107.2027 104.8209 112.8144 109.0451 113.1729 109.5259 107.3972 123.7694 129.4738 106.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 7 7 2 2 7 7 1 1 8 8 2 2 32 32 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 33 33 33 4 4 4 12 12 12 33 33 33 23 23 23 24 24 24 32 32 32 22 22 23 23 24 24 26 26 26 27 27 27 32 32 32 25 25 26 26 27 27 20 20 20 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 32 32 32 32 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 32 4 32 5 11 5 11 20 21 20 21 6 9 6 9 12 16 33 12 16 33 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 25 28 29 25 28 29 25 28 29 3 21 3 21 3 21 22 30 31 22 30 31 22 30 31 3 20 3 20 3 20 21 30 31 21 30 31 21 30 -0.8381 179.4804 179.6177 -0.0637 0.35 -179.4276 179.8941 0.1165 0.509 -178.7794 -179.8089 0.9027 0.3013 178.7718 179.5237 -2.0058 -9.5496 169.5923 171.247 -9.6111 -0.7649 179.1735 -179.2398 0.6986 -108.6436 122.494 7.0027 69.9125 -58.9498 -174.4411 0.4207 -179.7994 -179.5188 0.2611 53.4973 173.6376 -66.3418 -176.9225 -56.7822 63.2385 -61.0328 59.1075 179.1281 -52.4348 67.8417 -172.5816 178.4779 -61.2456 58.3312 62.2714 -177.4522 -57.8754 81.419 -161.1506 -41.474 -160.264 -42.8335 76.8431 -31.4379 85.9925 -154.3308 -169.5093 11.1824 75.1248 -104.1835 -41.9475 138.7442 81.3252 -42.2413 -161.4748 -161.2824 75.1511 -44.0823 -32.3796 -155.9461 84.8205 -166.4007 12.8544 79.5793 -101.1656 -41.8595 137.3956 40.4626 163.7988 -76.4078 -76.9773 46.3589 166.1523 163.9153 -72.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.387398 0.000000 2.445404 1.404842 0.000000 2.749835 2.372033 1.399911 0.000000 2.404726 2.771966 2.452321 1.382976 0.000000 1.388417 2.401939 2.828429 2.386985 1.389202 0.000000 1.083109 2.145759 3.420573 3.832931 3.387142 2.146725 0.000000 2.134409 1.083577 2.147533 3.360624 3.855446 3.377665 2.455238 0.000000 3.383929 3.854921 3.432413 2.156437 1.083005 2.142649 4.278603 4.938358 0.000000 2.151491 3.387549 3.911484 3.368854 2.141457 1.083073 2.481668 4.275148 2.458552 0.000000 4.230589 3.734236 2.474371 1.481004 2.456070 3.732489 5.313693 4.614488 2.672795 4.596073 0.000000 4.984642 4.605970 3.451504 2.476296 3.092141 4.358521 6.031569 5.479006 3.030807 5.088676 1.495305 0.000000 4.833437 4.344291 3.278706 2.655341 3.369531 4.424614 5.826175 5.103932 3.546207 5.210360 2.108156 1.088025 0.000000 6.018322 5.549153 4.294037 3.398389 4.087893 5.399476 7.077999 6.370184 3.924079 6.118081 2.110059 1.089326 1.790601 0.000000 4.989492 4.912798 3.959537 2.764386 2.860873 4.109903 5.988772 5.881668 2.473559 4.640746 2.115064 1.087809 1.784137 1.786452 0.000000 5.021223 4.710619 3.568233 2.489123 3.014415 4.319118 6.071189 5.620128 2.863028 5.011872 1.494414 2.481029 3.406536 2.682006 2.740072 0.000000 4.880522 4.520671 3.479647 2.665698 3.228453 4.337724 5.878000 5.350678 3.279958 5.058994 2.108340 3.407837 4.202013 3.664873 3.721173 1.088059 0.000000 5.057761 5.041478 4.087153 2.798408 2.801563 4.097068 6.061461 6.044253 2.281357 4.583478 2.119789 2.730287 3.722266 3.039458 2.538606 1.087945 1.785575 0.000000 6.044173 5.625345 4.375587 3.403696 4.034545 5.370332 7.107230 6.477453 3.809774 6.061106 2.106156 2.690544 3.661527 2.430720 3.076160 1.088526 1.790679 1.780722 0.000000 4.500812 3.118281 2.772406 4.075464 5.220861 5.388414 5.079282 2.669896 6.189318 6.439332 4.593909 5.390312 4.916774 5.924391 6.205877 5.681485 5.450681 6.484564 6.165843 0.000000 5.289150 4.073076 2.861832 3.420013 4.800529 5.586375 6.204990 4.286964 5.458374 6.651674 3.059368 3.875453 3.746265 4.037133 4.873973 3.913455 3.829567 4.911764 4.051583 2.537643 0.000000 5.972184 4.587996 3.975255 5.091243 6.372208 6.742150 6.602950 4.208352 7.242825 7.814083 5.213195 5.869299 5.383681 6.152503 6.830190 6.241613 6.064740 7.172481 6.479662 1.539734 2.439088 0.000000 4.518572 3.195289 3.106590 4.440527 5.487134 5.512406 4.979190 2.586247 6.488371 6.526457 5.084499 6.086526 5.741459 6.646225 6.846506 5.979930 5.554311 6.770508 6.531007 1.103564 3.108496 2.170222 0.000000 4.331960 3.041530 3.060298 4.395382 5.382411 5.350921 4.759770 2.402379 6.391415 6.345877 5.103153 5.726745 5.098430 6.365420 6.454431 6.321883 6.179088 7.020261 6.877669 1.092950 3.443223 2.226628 1.751142 0.000000 6.283832 4.948668 4.001981 4.831712 6.193026 6.814117 7.066849 4.838184 6.928975 7.893963 4.601175 5.378412 5.143423 5.468130 6.396115 5.368585 5.144450 6.395077 5.435336 2.432265 1.545856 1.532225 2.842077 3.410391 0.000000 5.678546 4.530889 3.265578 3.611871 4.965665 5.857159 6.627890 4.819507 5.521010 6.897102 3.013995 3.390654 3.113323 3.420809 4.457389 4.041573 4.245803 4.984228 4.035729 3.102991 1.105269 2.831029 3.910378 3.791295 2.158593 0.000000 5.584586 4.506154 3.222337 3.442093 4.761515 5.690174 6.551602 4.869024 5.276637 6.709512 2.805582 3.805987 3.983871 3.827821 4.757239 3.250609 3.060659 4.317934 3.266024 3.454581 1.098601 3.405342 3.803346 4.409584 2.203332 1.772123 0.000000 6.323921 4.982149 4.326586 5.343832 6.613744 7.032470 6.970833 4.661361 7.438245 8.091003 5.372053 5.751308 5.115748 5.987153 6.725690 6.539015 6.537422 7.436116 6.712065 2.168378 2.805124 1.095713 3.056785 2.472723 2.161601 2.760757 3.855988 0.000000 6.698655 5.318906 4.881122 6.069995 7.317549 7.584127 7.219002 4.767997 8.224099 8.641837 6.252254 6.956393 6.471545 7.227099 7.912807 7.215386 6.948773 8.160046 7.448873 2.212096 3.412602 1.091687 2.445837 2.723454 2.194809 3.866708 4.273087 1.760657 0.000000 7.282369 5.961700 4.935076 5.626743 7.007728 7.734859 8.095828 5.882920 7.658737 8.811216 5.165530 5.765085 5.535409 5.660957 6.831312 5.867921 5.736928 6.923001 5.740004 3.410302 2.211325 2.203571 3.882466 4.291699 1.091625 2.424775 2.678275 2.462833 2.661361 0.000000 6.450229 5.145608 4.309211 5.160186 6.466743 7.021308 7.182976 4.982719 7.216284 8.081501 5.013563 6.006081 5.904065 6.117352 6.973839 5.556275 5.122659 6.590085 5.661748 2.792918 2.166512 2.160706 2.768139 3.852234 1.095116 3.044840 2.435561 3.054730 2.454411 1.762325 0.000000 3.859766 2.557013 1.572968 2.653151 3.929274 4.399204 4.702477 2.705395 4.808441 5.482153 3.034344 3.948853 3.654270 4.503601 4.762486 4.123253 3.973835 4.928081 4.636548 1.570345 1.591511 2.463333 2.149814 2.278949 2.466482 2.192729 2.327333 2.910931 3.417672 3.426928 2.892568 0.000000 4.611239 3.818174 2.424223 2.003929 3.255280 4.389413 5.674236 4.518386 3.640695 5.347935 1.022475 2.039783 2.364533 2.353798 2.936141 2.032411 2.365448 2.934343 2.334036 3.940686 2.082125 4.353665 4.473903 4.585693 3.622883 2.077193 1.845599 4.538885 5.386635 4.148440 4.076830 2.410453 0.000000 0.9563474 0.5210051 0.3691524 1 -548.113110134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 8.02D+01 3.83D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 6.26D+00 3.72D-01. 99 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.28D-01 6.21D-02. 99 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.08D-03 3.86D-03. 99 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.28D-06 2.84D-04. 99 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.38D-08 1.94D-05. 97 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.56D-10 1.25D-06. 26 vectors produced by pass 7 Test12= 1.98D-14 1.00D-09 XBig12= 1.36D-12 8.33D-08. 3 vectors produced by pass 8 Test12= 1.98D-14 1.00D-09 XBig12= 7.59D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 720 with 102 vectors. Isotropic polarizability for W= 0.000000 171.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.453407 -0.447708 -0.435244 -0.410443 -0.407765 -0.060712 -0.022589 -0.008261 0.008377 0.010679 1.380127 1.150968 1.241246 1.182137 1.136029 1.088737 1.281985 0.225081 0.184339 0.154876 5.455355159682D+02 PT12975S 2021-06-01T06:00:27.000 -10.36556 -10.36218 -10.35595 -10.35562 -10.32641 -10.32397 -10.31723 -10.30422 -6.91039 -1.20390 -1.03766 -0.96258 -0.93611 -0.92912 -0.92496 -0.87193 -0.85340 -0.81297 -0.78411 -0.77032 -0.72897 -0.70387 -0.69904 -0.66615 -0.65280 -0.62509 -0.61930 -0.60791 -0.60114 -0.59148 -0.58573 -0.57744 -0.56536 -0.56294 -0.54933 -0.53691 -0.52340 -0.50879 -0.50592 -0.47135 -0.46191 -0.45341 -0.44771 -0.43524 -0.41044 -0.40776 -0.06071 -0.02259 -0.00826 0.00838 0.01068 0.01138 0.02517 0.02693 0.02741 0.03138 0.03568 0.03860 0.04525 0.04855 0.05113 0.05630 0.05773 0.06198 0.06407 0.07535 0.08361 0.08438 0.09002 0.09390 0.09508 0.09690 0.10346 0.10692 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0.79664 0.80822 0.81300 0.81552 0.82215 0.82848 0.83780 0.84272 0.84684 0.85331 0.86557 0.87359 0.88857 0.89345 0.89776 0.89951 0.91013 0.93037 0.94384 0.94954 0.95650 0.96440 0.98335 0.99526 1.00733 1.03046 1.04199 1.05978 1.06189 1.08067 1.09395 1.11027 1.12947 1.13642 1.13975 1.15076 1.16905 1.17701 1.18846 1.23033 1.24178 1.26691 1.28160 1.31299 1.32008 1.35566 1.36726 1.40092 1.40281 1.43599 1.44664 1.45942 1.48224 1.50119 1.52155 1.52530 1.54310 1.54444 1.54693 1.56025 1.56647 1.57352 1.59517 1.59936 1.60930 1.61439 1.62373 1.63557 1.65088 1.65791 1.66405 1.66764 1.67168 1.68297 1.68701 1.69419 1.70416 1.71404 1.72584 1.72988 1.74139 1.74908 1.76457 1.76975 1.77406 1.79960 1.80106 1.82103 1.82565 1.84134 1.84910 1.85681 1.87443 1.88540 1.89570 1.89925 1.91303 1.92149 1.93933 1.94714 1.95664 1.96278 1.97601 1.97813 1.99881 2.01093 2.03977 2.05138 2.06610 2.07587 2.08379 2.09896 2.11441 2.12359 2.13453 2.15123 2.16189 2.17694 2.19854 2.21954 2.23204 2.24963 2.26125 2.29334 2.30836 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 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 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 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 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|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88466 0.23563 0.22966 0.17354 0.75802 0.52903 0.52134 0.43904 0.46137 0.18940 0.21974 0.33334 0.26495 0.04615 0.03429 0.00897 0.00425 0.00897 0.00765 0.01658 0.02030 1.10449 0.88462 0.23706 0.22744 0.16793 0.76248 0.52976 0.52040 0.42413 0.46727 0.18398 0.26833 0.31828 -0.11711 0.00956 0.06701 0.01739 0.00564 0.01098 0.00563 0.01854 0.01888 1.10442 0.88469 0.23968 0.21977 0.17527 0.74812 0.55643 0.50658 0.44657 0.48580 0.25137 0.17947 0.35405 -0.14162 -0.01666 -0.11920 -0.05415 0.00580 0.00651 0.00987 0.01546 0.01751 1.10452 0.88460 0.22926 0.20757 0.18829 0.75720 0.51930 0.48906 0.47274 0.42673 0.15587 0.14507 0.33645 -0.17766 -0.02324 -0.07647 0.05264 0.00624 0.01434 0.01347 0.02289 0.03032 1.10435 0.88466 0.23227 0.23016 0.18221 0.75315 0.52051 0.52020 0.45548 0.44184 0.14885 0.26481 0.34354 0.04853 -0.02727 0.12478 -0.00489 0.00589 0.01055 0.00580 0.01885 0.01498 1.10445 0.88466 0.23342 0.23170 0.17039 0.76179 0.52830 0.52455 0.43182 0.45468 0.27349 0.17208 0.31223 0.23124 0.15392 -0.05625 0.00828 0.00604 0.00591 0.01052 0.02008 0.01652 0.27085 0.48773 0.00195 -0.04733 0.00753 0.01025 0.00673 0.27226 0.48184 0.01276 -0.05730 0.00621 0.01294 0.00550 0.27108 0.48510 0.02348 -0.02839 0.00651 0.01299 0.00607 0.27084 0.48640 -0.00403 -0.05455 0.01469 0.00445 0.00540 1.09542 0.89594 0.27080 0.25919 0.25494 0.85915 0.62213 0.60863 0.60335 0.67617 0.41776 0.39073 0.38108 -0.28359 0.10453 -0.04458 -0.00450 0.00880 0.00575 0.00917 0.00625 0.00803 1.10440 0.88479 0.23404 0.19686 0.20483 0.74281 0.54974 0.48150 0.49599 0.52894 0.34616 0.21171 0.25244 0.13877 -0.00306 0.01265 -0.02080 0.00852 0.00779 0.01902 0.00746 0.01240 0.26951 0.47126 -0.01536 0.01051 0.00602 0.00461 0.01123 0.26990 0.46864 -0.00277 0.00094 0.00851 0.00853 0.00476 0.27049 0.46472 -0.00101 0.00290 0.01154 0.00585 0.00455 1.10439 0.88480 0.22814 0.22784 0.18033 0.74130 0.53875 0.53887 0.45021 0.53770 0.32770 0.31996 0.16641 0.10459 -0.00371 0.02289 -0.04299 0.01358 0.00901 0.01510 0.00589 0.01151 0.26940 0.46972 -0.01375 0.00548 0.00475 0.00960 0.00742 0.27064 0.46561 0.00675 0.00305 0.01216 0.00673 0.00323 0.27008 0.46821 -0.00066 -0.00209 0.00812 0.00887 0.00481 1.10425 0.88493 0.20719 0.22516 0.21270 0.72483 0.50567 0.53345 0.50512 0.51427 0.27955 0.35845 0.38671 -0.00927 -0.10788 -0.04725 0.04149 0.00765 0.00896 0.00828 0.00864 0.00964 1.10429 0.88490 0.21752 0.21345 0.21007 0.72292 0.52470 0.50857 0.49778 0.55276 0.37353 0.37114 0.38124 -0.04384 -0.14527 -0.01134 0.00722 0.00493 0.00677 0.01386 0.00828 0.00922 1.10434 0.88506 0.20682 0.21702 0.21074 0.73274 0.50569 0.51451 0.50947 0.49501 0.23941 0.33701 0.26260 0.28781 -0.00429 0.04585 -0.03260 0.01232 0.00970 0.01224 0.01005 0.01450 0.26336 0.47565 0.01787 0.00328 0.00562 0.01045 0.00771 0.26915 0.47225 0.03953 0.00026 0.00501 0.00678 0.01209 1.10436 0.88503 0.21103 0.20690 0.21519 0.73505 0.50623 0.50305 0.51720 0.49226 0.30064 0.26467 0.26947 0.28615 0.05419 0.03120 -0.03580 0.01294 0.00657 0.01523 0.01034 0.01384 0.26392 0.47576 0.00451 0.01048 0.00653 0.00877 0.00818 0.26848 0.48881 0.02111 0.03030 0.00623 0.00624 0.01189 0.27331 0.48121 0.04032 0.01105 0.00569 0.00644 0.00926 0.27337 0.48098 0.02590 -0.01606 0.00678 0.01061 0.00473 0.27352 0.48114 0.02918 -0.01245 0.01127 0.00607 0.00471 0.27326 0.47811 0.03356 0.00564 0.00469 0.00712 0.00960 1.13285 0.85360 0.19808 0.16949 0.08625 0.65855 0.40808 0.35517 0.20434 0.26570 -0.05816 0.05228 0.03115 0.09076 0.12256 -0.08751 0.03629 0.01351 0.02229 0.01438 0.03279 0.03198 0.26325 0.38054 -0.09854 -0.10776 0.02388 0.01197 0.00816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H N C H H H C H H H C C C H H C H H H H H H B H -0.491287 -0.132699 0.124252 0.220780 -0.279253 -0.479798 0.262285 0.265796 0.223152 0.276787 -0.145133 -0.416971 0.242220 0.241484 0.240971 -0.382293 0.247384 0.231836 0.242666 -0.362542 -0.412712 -0.575998 0.216060 0.194921 -0.605731 0.221841 0.166934 0.172723 0.213688 0.206560 0.188017 0.365570 0.518490 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 25 32 C C C C C C N C C C C C C B -0.229002 0.133097 0.124252 0.220780 -0.056101 -0.203011 0.373357 0.307703 0.339593 0.048439 -0.023937 -0.189587 -0.211154 0.365570 1.00000 204.108 -9.894 179.274 -16.938 -19.742 130.915 182.893 -5.175 173.541 -10.919 -14.113 136.164 -21.9800 -0.0004 0.0003 0.0006 20.0678 29.3442 78.9114 91.0979 123.0357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.4625 90.8160 122.8030 149.7392 155.8548 178.4430 225.3001 278.6795 297.3919 302.4493 314.2081 334.4893 347.3152 373.6970 410.2111 478.5106 520.6321 524.6497 563.2909 591.5681 606.5231 656.7927 755.2517 759.8856 782.5046 802.6360 846.7284 887.6017 913.8401 921.9372 930.4222 940.4720 956.6845 975.8604 1011.6026 1031.2603 1046.6543 1049.5518 1058.1068 1076.5273 1088.7873 1104.7738 1126.2821 1165.6737 1174.0689 1197.5493 1203.6428 1231.0508 1235.0365 1259.3278 1265.2266 1287.1928 1294.3862 1312.2394 1331.6094 1339.4579 1348.0733 1368.4887 1431.9017 1434.5295 1450.0892 1462.5226 1467.4256 1487.5991 1498.2618 1500.8472 1503.7773 1511.8339 1516.7318 1527.2754 1536.9516 1545.9267 1643.8812 1689.0602 2963.4409 2991.0069 3040.1702 3049.2519 3058.6079 3089.7416 3092.2125 3106.0834 3110.9209 3117.5281 3193.9407 3197.1340 3199.9352 3201.2547 3207.9033 3215.6946 3223.6980 3232.3461 3462.4275 2.9674 3.0475 3.1761 3.3910 2.7300 2.6360 3.1756 1.6795 3.1569 1.2408 1.8699 1.5723 2.3531 2.2092 2.8637 2.6095 3.5116 1.6663 3.1468 2.3252 3.2230 5.0399 3.0251 3.3250 3.9031 1.3658 2.2718 1.7308 2.5229 1.4101 1.9237 1.7479 3.2693 2.2657 1.3890 2.1900 1.3482 1.8451 1.8426 1.3508 1.5439 1.6957 2.6273 1.5985 1.6022 1.8807 1.1517 1.4604 1.5369 1.8499 1.8542 1.7073 1.2575 1.9913 1.6115 2.0051 1.7336 1.6396 1.1029 1.1730 1.1225 1.2280 1.1944 1.1098 1.6541 1.0956 1.1901 1.1614 1.1007 1.0480 1.2132 1.6580 5.2768 5.6746 1.0669 1.0712 1.0857 1.0681 1.0681 1.0315 1.0305 1.0883 1.0974 1.1041 1.1083 1.1090 1.1089 1.1090 1.0877 1.0904 1.0945 1.0992 1.0754 0.0108 0.0148 0.0282 0.0448 0.0391 0.0495 0.0950 0.0769 0.1645 0.0669 0.1088 0.1036 0.1672 0.1818 0.2839 0.3520 0.5608 0.2702 0.5883 0.4794 0.6986 1.2809 1.0166 1.1312 1.4081 0.5184 0.9597 0.8034 1.2414 0.7062 0.9812 0.9109 1.7629 1.2713 0.8374 1.3722 0.8702 1.1975 1.2154 0.9223 1.0783 1.2194 1.9636 1.2797 1.3012 1.5891 0.9831 1.3040 1.3812 1.7285 1.7488 1.6666 1.2414 2.0203 1.6836 2.1195 1.8562 1.8092 1.3323 1.4222 1.3907 1.5476 1.5154 1.4470 2.1877 1.4540 1.5857 1.5641 1.4919 1.4402 1.6886 2.3347 8.4015 9.5385 5.5202 5.6463 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