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 0 0 0 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,15.4/rA:36nC3C3C3C3C3C3HHHHN4CHHHCHHHBCCCCCHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;s11;/rC:-.8746,1.1022,.872;.4945,.9331,.724;1.3273,1.9763,.2913;.6987,3.1999,.0507;-.6573,3.4112,.2337;-1.4503,2.344,.6353;-1.4918,.2707,1.1899;.9337,-.035,.9389;-1.1097,4.3821,.0749;-2.5144,2.4913,.7721;1.5555,4.3479,-.3373;1.9278,5.1921,.841;2.3909,4.5516,1.5894;2.6238,5.9623,.5119;1.0222,5.6409,1.2445;1.0179,5.1654,-1.4657;.7364,4.4962,-2.2757;.1544,5.7321,-1.1263;1.7985,5.8515,-1.7898;2.8648,1.677,.1033;3.6296,.7882,1.1463;3.6983,2.1425,-1.1528;5.084,1.2488,1.3659;5.1631,2.5034,-.8412;5.8299,1.4535,.0477;5.6156,.5243,1.9881;5.0855,2.192,1.9272;5.7243,2.6214,-1.7718;5.2012,3.4751,-.3317;6.8632,1.7494,.2486;5.877,.5003,-.4936;3.1003,.6904,2.0984;3.6541,-.2258,.7123;3.2458,2.87,-1.841;3.695,1.2127,-1.7503;2.4191,3.9225,-.6853; NProcShared=9 Mem=20GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_cyclo\H+\Me_cyclo-H+.chk Chk=Me_cyclo-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_cyclo-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cyclo-H+_p.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00209 0.00343 0.00392 0.00501 0.00737 0.00899 0.01125 0.01357 0.01693 0.01816 0.02107 0.02267 0.02282 0.02536 0.02716 0.02782 0.02836 0.02946 0.03022 0.03736 0.03876 0.03930 0.03954 0.04318 0.04346 0.04515 0.04763 0.04807 0.04922 0.05012 0.05341 0.05411 0.05712 0.05927 0.06757 0.06837 0.07199 0.07272 0.07828 0.07982 0.08081 0.10515 0.11244 0.11329 0.12168 0.12487 0.12927 0.13160 0.13834 0.15066 0.16142 0.16294 0.16395 0.17040 0.17593 0.18052 0.18562 0.18835 0.19439 0.20162 0.20288 0.21023 0.21667 0.22064 0.24488 0.25238 0.25818 0.27384 0.27872 0.28346 0.29012 0.31055 0.31747 0.32195 0.32356 0.32753 0.32800 0.32996 0.33055 0.33886 0.33928 0.34073 0.34326 0.34736 0.35386 0.35478 0.35541 0.35623 0.35837 0.35956 0.36315 0.36452 0.36651 0.36981 0.40421 0.42504 0.44251 0.47355 0.48478 0.51986 0.83769 -2.11802557e-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 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.62219 2.62475 2.04706 2.65187 2.04937 2.63928 2.98171 2.61646 2.80426 2.62461 2.04644 2.04664 2.82833 2.82235 1.93400 2.05726 2.05823 2.05642 2.05550 2.05459 2.05693 2.96608 2.98211 2.91314 2.06686 2.08481 2.91168 2.07689 2.08788 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-0.00007 -0.00007 -0.00022 -0.00021 -0.00022 -0.00018 -0.00016 -0.00018 -0.00021 -0.00020 -0.00021 -0.00009 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 2.62219 2.62476 2.04706 2.65187 2.04937 2.63927 2.98169 2.61645 2.80426 2.62461 2.04644 2.04664 2.82833 2.82235 1.93401 2.05726 2.05823 2.05642 2.05550 2.05459 2.05693 2.96607 2.98212 2.91315 2.06686 2.08480 2.91169 2.07690 2.08787 2.88801 2.06553 2.07398 2.88933 2.06561 2.07486 2.06632 2.07344 2.09398 2.09394 2.09510 2.12742 2.07858 2.07715 2.02282 2.06343 2.19683 2.15569 2.05251 2.07264 2.07164 2.12456 2.08699 2.09391 2.10253 2.08669 1.95200 1.99691 1.82970 1.95662 1.86653 1.84930 1.89093 1.89686 1.89274 1.92974 1.92057 1.93197 1.89589 1.91284 1.88775 1.92653 1.93016 1.91015 2.09685 2.16068 2.02351 1.96640 1.97436 1.84518 1.93679 1.88650 1.84592 1.98941 2.06601 1.75834 1.94254 1.88488 1.79122 1.95958 1.91852 1.90793 1.92037 1.90213 1.85209 1.95079 1.92051 1.91142 1.92224 1.89944 1.85693 1.96130 1.91613 1.90754 1.91014 1.90470 1.86130 -0.03851 3.11209 3.12285 -0.00974 0.01151 -3.11910 3.13333 0.00272 0.02787 -3.09988 -3.12272 0.03272 0.00912 3.07623 3.13567 -0.08041 -0.70076 2.36766 2.45619 -0.75857 -0.03480 3.10335 -3.10110 0.03705 -1.65501 2.37945 0.36134 1.41574 -0.83298 -2.85108 0.02380 -3.12868 -3.11443 0.01628 0.97922 3.07682 -1.10500 -3.03419 -0.93659 1.16477 -1.01452 1.08308 -3.09874 -0.85247 1.25367 -2.94817 -3.09887 -0.99273 1.08861 1.15422 -3.02283 -0.94148 -2.51832 -0.30398 1.70807 0.69088 2.90522 -1.36592 2.53438 0.19911 -1.73506 -0.67757 -3.01284 1.33617 -0.85773 -3.00153 1.25535 -3.09195 1.04744 -0.97887 1.17457 -0.96922 -2.99553 0.81559 2.95711 -1.29074 -3.07594 -0.93442 1.10091 -1.12249 1.01903 3.05436 1.03495 -3.11808 -1.08223 -3.10549 -0.97533 1.06051 -1.08146 1.04870 3.08454 -1.00496 -3.13851 1.11386 3.13770 1.00414 -1.02667 1.10834 -1.02522 -3.05603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001267 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.912533e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 36 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3876 1.389 1.0833 1.4033 1.0845 1.3966 1.5779 1.3846 1.484 1.3889 1.0829 1.083 1.4967 1.4935 1.0234 1.0887 1.0892 1.0882 1.0877 1.0872 1.0885 1.5696 1.5781 1.5416 1.0937 1.1032 1.5408 1.099 1.1049 1.5283 1.093 1.0975 1.529 1.0931 1.098 1.0934 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 36 16 36 36 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 119.9758 119.9738 120.0406 121.893 119.0928 119.0123 115.8987 118.2248 125.8712 123.512 117.6014 118.7524 118.6965 121.7282 119.5751 119.9721 120.466 119.5589 111.8417 114.4134 104.8355 112.1052 106.9443 105.9578 108.3424 108.6819 108.4457 110.566 110.0411 110.6939 108.6272 109.597 108.1598 110.3826 110.5908 109.4428 120.1393 123.7986 115.9392 112.6712 113.1221 105.7177 110.969 108.0895 105.7616 113.9851 118.3744 100.7448 111.2995 107.9956 102.629 112.2773 109.9225 109.3159 110.0292 108.9835 106.1166 111.7712 110.0373 109.516 110.1358 108.8305 106.3949 112.3738 109.7859 109.2947 109.4434 109.1304 106.6449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 36 36 36 4 4 4 12 12 12 36 36 36 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 36 12 16 36 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 -2.2065 178.3077 178.9261 -0.5596 0.6587 -178.7128 179.5253 0.1539 1.5987 -177.6081 -178.9152 1.878 0.5206 176.2516 179.6581 -4.6109 -40.1396 135.662 140.741 -43.4574 -1.9932 177.8085 -177.6779 2.1238 -94.8358 136.3239 20.6935 81.1046 -47.7356 -163.366 1.3642 -179.2587 -178.4419 0.9353 56.1145 176.2983 -63.3032 -173.8392 -53.6554 66.7432 -58.1205 62.0633 -177.5381 -48.8544 71.819 -168.9302 -177.5623 -56.8889 62.3619 66.1223 -173.2043 -53.9536 -144.307 -17.4323 97.845 39.5722 166.4469 -78.2759 145.2196 11.4178 -99.4014 -38.8177 -172.6195 76.5614 -49.132 -171.9632 71.9385 -177.1454 60.0234 -56.0749 67.3101 -55.521 -171.6193 46.7348 169.4342 -73.9492 -176.2328 -53.5335 63.0832 -64.3085 58.3908 175.0075 59.2933 -178.6577 -62.0121 -177.9357 -55.8867 60.7589 -61.9681 60.0809 176.7265 -57.5845 -179.8277 63.8149 179.7724 57.5291 -58.8283 63.4981 -58.7452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 36 36 36 1.00e+00 60 F 0.000000 1.387438 0.000000 2.439159 1.403241 0.000000 2.747740 2.373545 1.396538 0.000000 2.405369 2.776345 2.449657 1.384498 0.000000 1.389034 2.404341 2.822852 2.385892 1.388867 0.000000 1.083323 2.145115 3.415301 3.831042 3.387263 2.146628 0.000000 2.137215 1.084510 2.149297 3.362844 3.860637 3.381583 2.457603 0.000000 3.383538 3.858873 3.431301 2.160663 1.082888 2.141032 4.277077 4.942956 0.000000 2.151358 3.388793 3.905778 3.368492 2.141264 1.082948 2.480148 4.277753 2.456576 0.000000 4.231039 3.729994 2.464052 1.484033 2.469775 3.741118 5.314328 4.607009 2.697072 4.608879 0.000000 4.957909 4.495212 3.317215 2.470555 3.197316 4.423209 6.002975 5.321638 3.235558 5.199209 1.496549 0.000000 4.803811 4.176013 3.073855 2.656718 3.525654 4.531962 5.793293 4.856289 3.817949 5.382869 2.109905 1.088515 0.000000 5.999018 5.465500 4.197336 3.398393 4.165436 5.450216 7.056381 6.245467 4.077545 6.206154 2.113947 1.089012 1.790309 0.000000 4.933180 4.765847 3.798856 2.736461 2.968866 4.165785 5.929846 5.684829 2.738121 4.759287 2.111554 1.088302 1.783010 1.790273 0.000000 5.055322 4.793971 3.654276 2.502968 2.961745 4.297323 6.108214 5.730081 2.741148 4.963541 1.493582 2.479807 3.405263 2.669214 2.751650 0.000000 4.901218 4.663963 3.645335 2.663438 3.068663 4.229349 5.901717 5.559108 2.991063 4.886389 2.109552 3.408410 4.204696 3.671826 3.712691 1.087767 0.000000 5.146603 5.154615 4.182269 2.844906 2.809825 4.142149 6.156464 6.175065 2.205268 4.607557 2.121705 2.703064 3.710879 2.972268 2.526278 1.087180 1.785326 0.000000 6.065128 5.675443 4.423841 3.409965 4.010045 5.360776 7.130946 6.545552 3.754124 6.037834 2.104710 2.715293 3.668792 2.447754 3.139156 1.088523 1.789089 1.776900 0.000000 3.860551 2.560602 1.577545 2.648361 3.927989 4.398559 4.705151 2.712556 4.807771 5.481386 3.006961 3.711868 3.270539 4.311479 4.517782 4.247586 4.258765 5.030077 4.706106 0.000000 4.523416 3.166660 2.728180 3.950536 5.107843 5.337269 5.147689 2.826342 6.043582 6.386611 4.378838 4.731156 3.986742 5.309021 5.509775 5.727469 5.816300 6.456292 6.132787 1.569315 0.000000 5.108162 3.905059 2.781146 3.400630 4.743753 5.453981 5.994148 4.093844 5.444272 6.513438 3.181253 4.050927 3.877200 4.303113 5.014778 4.052250 3.946326 5.044326 4.215690 1.577748 2.669195 0.000000 5.980837 4.644893 3.974505 4.976676 6.238602 6.665587 6.650557 4.365258 7.060180 7.722182 4.995535 5.078079 4.267454 5.385078 5.983660 6.315937 6.535112 7.114188 6.475964 2.588924 1.541377 3.010372 0.000000 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0.02610 0.03094 0.01727 0.02272 0.01867 1.10424 0.88495 0.21167 0.21495 0.21866 0.72495 0.51165 0.51485 0.51855 0.49132 0.28980 0.36198 0.35244 0.01798 -0.02138 -0.04854 0.01843 0.00723 0.01182 0.00783 0.01026 0.00637 1.10427 0.88492 0.21309 0.20665 0.22318 0.72307 0.51508 0.49316 0.52621 0.51852 0.28764 0.39216 0.36413 -0.05692 -0.03996 0.04012 -0.03300 0.00373 0.01019 0.01187 0.01098 0.00749 1.10434 0.88505 0.20342 0.21800 0.21269 0.73125 0.50072 0.51518 0.51063 0.49638 0.23429 0.35196 0.26948 0.05359 0.01513 0.06577 -0.07083 0.00835 0.01339 0.01530 0.01255 0.01019 1.10434 0.88504 0.20232 0.21281 0.21876 0.73256 0.49781 0.51031 0.51847 0.48252 0.22057 0.28394 0.33012 0.00681 0.00470 -0.06927 0.04100 0.00894 0.01465 0.01188 0.01600 0.00826 1.10431 0.88503 0.21587 0.21249 0.20928 0.73096 0.51266 0.51062 0.51075 0.49677 0.32388 0.29724 0.23101 0.23884 0.03501 -0.02174 -0.02581 0.01136 0.01019 0.01608 0.01402 0.00676 0.27367 0.48093 0.02780 -0.03026 0.00634 0.00836 0.00712 0.27337 0.48748 0.05190 0.00246 0.00442 0.01033 0.00653 0.27369 0.48062 0.03052 -0.02043 0.00668 0.00470 0.01042 0.27357 0.48880 0.05961 0.00590 0.00445 0.01037 0.00652 0.27297 0.48234 0.02851 -0.02657 0.01188 0.00519 0.00482 0.27265 0.48150 0.04196 0.01835 0.00435 0.01052 0.00638 0.27128 0.47407 0.04347 -0.01546 0.00663 0.00540 0.01120 0.26413 0.47774 0.01651 0.00812 0.00495 0.01206 0.00666 0.27126 0.50229 0.04380 -0.01976 0.00626 0.00804 0.01017 0.26215 0.47321 0.01169 -0.04365 0.00506 0.01047 0.00843 0.26349 0.38487 -0.04506 -0.09023 0.02049 0.01213 0.00980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H H -0.383940 -0.090377 0.148874 0.194013 -0.294082 -0.409953 0.262155 0.268419 0.215164 0.266997 -0.037361 -0.448022 0.242136 0.234223 0.247688 -0.410414 0.255444 0.220556 0.232066 -0.219630 -0.410005 -0.406591 -0.356838 -0.242550 -0.525568 0.226030 0.163517 0.213797 0.150787 0.220864 0.164294 0.203404 0.209834 0.177931 0.272629 0.444510 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.449728 -0.424325 -0.423201 -0.407017 -0.397282 -0.053271 -0.021022 -0.008212 0.006865 0.009514 1.111057 1.387542 1.256272 1.189046 1.201727 1.069315 1.268608 0.288698 0.358424 0.197692 5.846442138910D+02 7.4772 18.4249 -0.8682 19.9033 -58.8274 1.9551 -85.5986 26.8439 -3.5214 -7.4167 -11.3371 49.4454 -38.1083 26.8439 -3.5214 -7.4167 -481.9232 -210.7742 -52.5647 -62.9576 -143.2849 -13.4570 -180.4587 -204.8729 -48.3451 -8.5554 -4882.2533 -2342.9583 -559.2217 -1010.4842 -44.8235 -559.4215 -110.3336 -37.2182 20.4272 -1351.6748 -957.7059 -767.6411 15.5455 -38.9854 -361.2243 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 0 0 0 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,15.4/rA:36nC3C3C3C3C3C3HHHHN4CHHHCHHHBCCCCCHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;s11;/rC:-.872,1.1094,.8887;.4969,.9391,.7381;1.3288,1.978,.2931;.6994,3.1999,.0455;-.6567,3.4121,.2275;-1.4487,2.3483,.64;-1.4875,.281,1.2178;.9359,-.0267,.9627;-1.109,4.3817,.0599;-2.5131,2.4956,.775;1.5554,4.3476,-.3445;1.9268,5.1913,.8346;2.4111,4.5543,1.5727;2.6052,5.9759,.5023;1.0176,5.6201,1.2513;1.0163,5.1646,-1.4726;.7255,4.4947,-2.2787;.1592,5.739,-1.1298;1.7992,5.8445,-1.8035;2.8645,1.6727,.0981;3.6272,.7744,1.1349;3.701,2.1435,-1.1544;5.0807,1.2343,1.3636;5.1609,2.5135,-.8295;5.8309,1.4582,.0511;5.6109,.5018,1.9776;5.0794,2.1694,1.9381;5.7282,2.6472,-1.7542;5.1871,3.4791,-.3075;6.861,1.7594,.2602;5.8861,.5116,-.501;3.0958,.6693,2.085;3.6532,-.236,.6927;3.2478,2.8721,-1.8412;3.7095,1.2171,-1.7564;2.4197,3.9237,-.692; Me_cyclo-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 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 36 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3876 1.389 1.0833 1.4033 1.0845 1.3966 1.5779 1.3846 1.484 1.3889 1.0829 1.083 1.4967 1.4935 1.0234 1.0887 1.0892 1.0882 1.0877 1.0872 1.0885 1.5696 1.5781 1.5416 1.0937 1.1032 1.5408 1.099 1.1049 1.5283 1.093 1.0975 1.529 1.0931 1.098 1.0934 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 36 16 36 36 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 119.9758 119.9738 120.0406 121.893 119.0928 119.0123 115.8987 118.2248 125.8712 123.512 117.6014 118.7524 118.6965 121.7282 119.5751 119.9721 120.466 119.5589 111.8417 114.4134 104.8355 112.1052 106.9443 105.9578 108.3424 108.6819 108.4457 110.566 110.0411 110.6939 108.6272 109.597 108.1598 110.3826 110.5908 109.4428 120.1393 123.7986 115.9392 112.6712 113.1221 105.7177 110.969 108.0895 105.7616 113.9851 118.3744 100.7448 111.2995 107.9956 102.629 112.2773 109.9225 109.3159 110.0292 108.9835 106.1166 111.7712 110.0373 109.516 110.1358 108.8305 106.3949 112.3738 109.7859 109.2947 109.4434 109.1304 106.6449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 36 36 36 4 4 4 12 12 12 36 36 36 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 36 12 16 36 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 31 -2.2065 178.3077 178.9261 -0.5596 0.6587 -178.7128 179.5253 0.1539 1.5987 -177.6081 -178.9152 1.878 0.5206 176.2516 179.6581 -4.6109 -40.1396 135.662 140.741 -43.4574 -1.9932 177.8085 -177.6779 2.1238 -94.8358 136.3239 20.6935 81.1046 -47.7356 -163.366 1.3642 -179.2587 -178.4419 0.9353 56.1145 176.2983 -63.3032 -173.8392 -53.6554 66.7432 -58.1205 62.0633 -177.5381 -48.8544 71.819 -168.9302 -177.5623 -56.8889 62.3619 66.1223 -173.2043 -53.9536 -144.307 -17.4323 97.845 39.5722 166.4469 -78.2759 145.2196 11.4178 -99.4014 -38.8177 -172.6195 76.5614 -49.132 -171.9632 71.9385 -177.1454 60.0234 -56.0749 67.3101 -55.521 -171.6193 46.7348 169.4342 -73.9492 -176.2328 -53.5335 63.0832 -64.3085 58.3908 175.0075 59.2933 -178.6577 -62.0121 -177.9357 -55.8867 60.7589 -61.9681 60.0809 176.7265 -57.5845 -179.8277 63.8149 179.7724 57.5291 -58.8283 63.4981 -58.7452 -175.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00171 0.00276 0.00328 0.00480 0.00766 0.00974 0.01134 0.01394 0.01687 0.01783 0.02131 0.02257 0.02312 0.02519 0.02667 0.02752 0.02825 0.02908 0.03038 0.03744 0.03864 0.03934 0.03977 0.04338 0.04388 0.04584 0.04636 0.04780 0.04841 0.04871 0.05343 0.05405 0.05708 0.05942 0.06796 0.06819 0.07191 0.07285 0.07780 0.07976 0.08115 0.10521 0.11284 0.11349 0.12231 0.12436 0.12961 0.13097 0.13769 0.15089 0.16143 0.16329 0.16472 0.16893 0.17659 0.18120 0.18436 0.18856 0.19465 0.20190 0.20412 0.21083 0.21764 0.22242 0.24705 0.25265 0.26280 0.27463 0.27772 0.28336 0.29022 0.31337 0.31788 0.32077 0.32383 0.32629 0.32747 0.32868 0.32911 0.33723 0.33778 0.33882 0.34157 0.34666 0.35281 0.35363 0.35490 0.35725 0.35765 0.36093 0.36190 0.36428 0.36585 0.37132 0.40917 0.42686 0.44377 0.47465 0.48625 0.52172 0.86546 Angle between quadratic step and forces= 77.48 degrees. 1 2 0.00047895 0.00000012 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.62219 2.62475 2.04706 2.65187 2.04937 2.63928 2.98171 2.61646 2.80426 2.62461 2.04644 2.04664 2.82833 2.82235 1.93400 2.05726 2.05823 2.05642 2.05550 2.05459 2.05693 2.96608 2.98211 2.91314 2.06686 2.08481 2.91168 2.07689 2.08788 2.88801 2.06553 2.07398 2.88933 2.06561 2.07486 2.06632 2.07344 2.09397 2.09394 2.09510 2.12743 2.07856 2.07716 2.02281 2.06341 2.19687 2.15569 2.05253 2.07262 2.07164 2.12456 2.08698 2.09391 2.10253 2.08670 1.95201 1.99689 1.82972 1.95661 1.86653 1.84931 1.89093 1.89686 1.89273 1.92974 1.92058 1.93197 1.89590 1.91283 1.88775 1.92654 1.93017 1.91014 2.09683 2.16069 2.02352 1.96648 1.97435 1.84512 1.93677 1.88652 1.84589 1.98942 2.06602 1.75833 1.94254 1.88488 1.79121 1.95961 1.91851 1.90792 1.92037 1.90212 1.85208 1.95078 1.92051 1.91142 1.92223 1.89945 1.85694 1.96129 1.91613 1.90755 1.91015 1.90469 1.86131 -0.03851 3.11206 3.12285 -0.00977 0.01150 -3.11913 3.13331 0.00269 0.02790 -3.09985 -3.12266 0.03278 0.00909 3.07617 3.13563 -0.08048 -0.70057 2.36775 2.45639 -0.75847 -0.03479 3.10334 -3.10106 0.03707 -1.65520 2.37930 0.36117 1.41554 -0.83314 -2.85128 0.02381 -3.12865 -3.11440 0.01632 0.97938 3.07699 -1.10485 -3.03407 -0.93646 1.16489 -1.01439 1.08321 -3.09863 -0.85267 1.25348 -2.94839 -3.09905 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0.00049 0.00050 0.00056 0.00045 0.00045 0.00052 0.00044 0.00044 0.00051 0.00064 0.00056 0.00069 0.00045 0.00036 0.00050 -0.00052 -0.00043 -0.00050 -0.00032 -0.00023 -0.00030 -0.00031 -0.00030 -0.00031 -0.00024 -0.00023 -0.00024 -0.00029 -0.00028 -0.00029 0.00002 0.00004 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00005 0.00004 0.00004 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00001 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0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00005 0.00004 0.00004 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 2.62219 2.62476 2.04706 2.65187 2.04938 2.63928 2.98169 2.61645 2.80424 2.62461 2.04644 2.04664 2.82833 2.82235 1.93400 2.05726 2.05823 2.05642 2.05550 2.05459 2.05693 2.96608 2.98213 2.91316 2.06686 2.08480 2.91170 2.07690 2.08786 2.88801 2.06553 2.07398 2.88933 2.06561 2.07486 2.06632 2.07343 2.09398 2.09394 2.09510 2.12742 2.07858 2.07715 2.02282 2.06343 2.19684 2.15570 2.05252 2.07263 2.07163 2.12453 2.08701 2.09391 2.10253 2.08670 1.95201 1.99689 1.82969 1.95665 1.86653 1.84929 1.89092 1.89687 1.89274 1.92970 1.92058 1.93201 1.89587 1.91285 1.88774 1.92654 1.93013 1.91019 2.09685 2.16073 2.02347 1.96635 1.97438 1.84521 1.93678 1.88649 1.84594 1.98936 2.06602 1.75841 1.94253 1.88488 1.79123 1.95959 1.91851 1.90794 1.92037 1.90213 1.85209 1.95079 1.92051 1.91142 1.92224 1.89944 1.85694 1.96130 1.91613 1.90754 1.91014 1.90469 1.86131 -0.03850 3.11210 3.12286 -0.00973 0.01152 -3.11910 3.13333 0.00272 0.02786 -3.09991 -3.12273 0.03269 0.00912 3.07625 3.13569 -0.08037 -0.70063 2.36789 2.45631 -0.75836 -0.03479 3.10336 -3.10111 0.03705 -1.65499 2.37944 0.36135 1.41578 -0.83297 -2.85106 0.02378 -3.12869 -3.11445 0.01627 0.97921 3.07677 -1.10501 -3.03419 -0.93664 1.16477 -1.01452 1.08303 -3.09875 -0.85217 1.25397 -2.94782 -3.09859 -0.99244 1.08894 1.15449 -3.02254 -0.94115 -2.51799 -0.30370 1.70841 0.69111 2.90541 -1.36567 2.53404 0.19885 -1.73538 -0.67782 -3.01301 1.33595 -0.85783 -3.00162 1.25526 -3.09202 1.04738 -0.97893 1.17449 -0.96930 -2.99561 0.81570 2.95722 -1.29063 -3.07589 -0.93437 1.10096 -1.12244 1.01908 3.05442 1.03491 -3.11812 -1.08227 -3.10553 -0.97538 1.06047 -1.08151 1.04864 3.08449 -1.00493 -3.13848 1.11389 3.13772 1.00417 -1.02665 1.10836 -1.02519 -3.05601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001840 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.979260e-09 0.000000 1.387601 0.000000 2.439734 1.403311 0.000000 2.747780 2.373187 1.396645 0.000000 2.405344 2.776145 2.450093 1.384571 0.000000 1.388960 2.404280 2.823392 2.385952 1.388882 0.000000 1.083255 2.144951 3.415533 3.831020 3.387406 2.146881 0.000000 2.136562 1.084479 2.149784 3.362837 3.860369 3.381016 2.456136 0.000000 3.383858 3.858734 3.431416 2.160278 1.082928 2.141595 4.277775 4.942740 0.000000 2.151189 3.388796 3.906418 3.368738 2.141512 1.083037 2.480386 4.277050 2.457707 0.000000 4.230709 3.729688 2.464392 1.483950 2.468970 3.740455 5.313884 4.607360 2.695109 4.608287 0.000000 4.949540 4.487239 3.313075 2.468765 3.195105 4.417526 5.992935 5.312843 3.236024 5.194571 1.496686 0.000000 4.807675 4.174985 3.073489 2.663948 3.539161 4.542515 5.795334 4.851190 3.835321 5.396554 2.109678 1.088653 0.000000 5.993594 5.465390 4.202019 3.398104 4.157999 5.441767 7.049422 6.247457 4.066062 6.195542 2.114397 1.089170 1.790115 0.000000 4.903879 4.737743 3.778894 2.722536 2.954066 4.142549 5.897650 5.654797 2.734114 4.738693 2.110671 1.088210 1.783629 1.791134 0.000000 5.058159 4.797003 3.656452 2.502958 2.959768 4.297675 6.111944 5.734698 2.734583 4.963021 1.493521 2.480529 3.404705 2.661491 2.761678 0.000000 4.903448 4.668534 3.648545 2.660647 3.059972 4.225198 5.905714 5.567246 2.974359 4.879533 2.109866 3.409007 4.204582 3.669053 3.716529 1.087725 0.000000 5.154589 5.161539 4.187789 2.849524 2.814628 4.148923 6.165356 6.182651 2.205817 4.613964 2.121784 2.698780 3.711923 2.950135 2.533838 1.087243 1.785785 0.000000 6.066611 5.676145 4.423481 3.409136 4.009108 5.361199 7.133218 6.547426 3.750920 6.038200 2.104457 2.720790 3.665811 2.446224 3.161157 1.088482 1.789055 1.776160 0.000000 3.860478 2.559930 1.577851 2.650059 3.929464 4.399223 4.704237 2.711997 4.809169 5.482122 3.010781 3.715118 3.268537 4.329942 4.508062 4.251598 4.264760 5.035963 4.706915 0.000000 4.518388 3.159710 2.727671 3.955033 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2.829209 5.031582 4.867749 4.331360 4.554410 1.764165 3.181605 0.000000 0.8896006 0.4307088 0.3292448 1 -587.428357904 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 8.46D+01 4.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 6.12D+00 4.68D-01. 108 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.23D-01 7.61D-02. 108 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.11D-03 3.95D-03. 108 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 7.51D-06 2.41D-04. 108 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.74D-08 1.72D-05. 105 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.64D-10 1.02D-06. 30 vectors produced by pass 7 Test12= 2.31D-14 1.00D-09 XBig12= 1.28D-12 7.02D-08. 3 vectors produced by pass 8 Test12= 2.31D-14 1.00D-09 XBig12= 6.43D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 786 with 111 vectors. Isotropic polarizability for W= 0.000000 183.87 Bohr**3. 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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 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|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 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|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88466 0.23715 0.23183 0.16912 0.75837 0.53177 0.52463 0.43174 0.46035 0.18717 0.21857 0.33793 0.20263 -0.00352 0.02896 0.02005 0.00395 0.00884 0.00714 0.01706 0.02112 1.10446 0.88465 0.23804 0.22901 0.16681 0.75950 0.53141 0.52213 0.42424 0.46594 0.18791 0.26786 0.33145 -0.10110 -0.09216 0.09133 0.01926 0.00490 0.01075 0.00527 0.01920 0.01951 1.10442 0.88467 0.24294 0.22241 0.16998 0.75188 0.56112 0.51112 0.43362 0.45803 0.22230 0.18342 0.34694 -0.11814 -0.07533 -0.03628 -0.06669 0.00543 0.00800 0.01031 0.01554 0.01544 1.10450 0.88462 0.22766 0.20656 0.19210 0.75478 0.51563 0.48769 0.48054 0.42786 0.15250 0.12502 0.36970 -0.06130 -0.04319 -0.13973 0.03413 0.00581 0.01373 0.01174 0.02300 0.03263 1.10436 0.88467 0.23312 0.23278 0.17792 0.75321 0.52183 0.52397 0.44887 0.44690 0.14493 0.25985 0.35083 0.06965 -0.02260 0.12594 -0.01854 0.00521 0.01075 0.00538 0.01971 0.01535 1.10444 0.88467 0.23440 0.23359 0.16863 0.75985 0.52948 0.52701 0.43058 0.45444 0.26979 0.16559 0.32676 0.19912 0.13657 -0.06756 -0.00613 0.00526 0.00526 0.01037 0.02086 0.01700 0.27095 0.48796 0.00346 -0.04902 0.00769 0.01058 0.00620 0.27200 0.48300 0.01042 -0.05840 0.00599 0.01286 0.00572 0.27088 0.48714 0.03013 -0.02897 0.00646 0.01317 0.00602 0.27093 0.48684 -0.00069 -0.04867 0.01482 0.00436 0.00542 1.09542 0.89597 0.26837 0.25950 0.25629 0.85976 0.61845 0.60875 0.60420 0.67334 0.41472 0.39196 0.38789 -0.30144 0.03957 -0.05357 -0.01990 0.00764 0.00705 0.00926 0.00571 0.00842 1.10441 0.88476 0.23136 0.21285 0.19100 0.74378 0.54509 0.50970 0.47051 0.52754 0.33321 0.26909 0.21024 0.16799 0.00296 -0.00055 -0.01113 0.00877 0.01065 0.01825 0.00462 0.01292 0.26958 0.47235 -0.00803 0.00196 0.00653 0.00670 0.00879 0.26985 0.47049 -0.00073 0.00429 0.00838 0.00965 0.00384 0.27003 0.46501 -0.00388 -0.00062 0.01068 0.00579 0.00531 1.10438 0.88481 0.22732 0.21501 0.19472 0.74005 0.53706 0.51552 0.47662 0.54407 0.32438 0.28194 0.21195 0.13960 -0.01063 0.01525 -0.04661 0.00909 0.00958 0.01772 0.00414 0.01443 0.26947 0.46713 -0.01387 0.00004 0.00545 0.00713 0.00921 0.27077 0.46721 0.01176 0.00745 0.01077 0.00731 0.00418 0.27001 0.46852 0.00065 0.00695 0.00862 0.00831 0.00487 1.13281 0.85369 0.19685 0.09254 0.16701 0.65713 0.41043 0.20816 0.35406 0.37090 0.01182 0.06723 0.04238 0.33409 0.14709 -0.02356 0.08130 0.02610 0.03094 0.01727 0.02272 0.01867 1.10424 0.88495 0.21167 0.21495 0.21866 0.72495 0.51165 0.51485 0.51855 0.49132 0.28980 0.36198 0.35244 0.01798 -0.02138 -0.04854 0.01843 0.00723 0.01182 0.00783 0.01026 0.00637 1.10427 0.88492 0.21309 0.20665 0.22318 0.72307 0.51508 0.49316 0.52621 0.51852 0.28764 0.39216 0.36413 -0.05692 -0.03996 0.04012 -0.03300 0.00373 0.01019 0.01187 0.01098 0.00749 1.10434 0.88505 0.20342 0.21800 0.21269 0.73125 0.50072 0.51518 0.51063 0.49638 0.23429 0.35196 0.26948 0.05359 0.01513 0.06577 -0.07083 0.00835 0.01339 0.01530 0.01255 0.01019 1.10434 0.88504 0.20232 0.21281 0.21876 0.73256 0.49781 0.51031 0.51847 0.48252 0.22057 0.28394 0.33012 0.00681 0.00470 -0.06927 0.04100 0.00894 0.01465 0.01188 0.01600 0.00826 1.10431 0.88503 0.21587 0.21249 0.20928 0.73096 0.51266 0.51062 0.51075 0.49677 0.32388 0.29724 0.23101 0.23884 0.03501 -0.02174 -0.02581 0.01136 0.01019 0.01608 0.01402 0.00676 0.27367 0.48093 0.02780 -0.03026 0.00634 0.00836 0.00712 0.27337 0.48748 0.05190 0.00246 0.00442 0.01033 0.00653 0.27369 0.48062 0.03052 -0.02043 0.00668 0.00470 0.01042 0.27357 0.48880 0.05961 0.00590 0.00445 0.01037 0.00652 0.27297 0.48234 0.02851 -0.02657 0.01188 0.00519 0.00482 0.27265 0.48150 0.04196 0.01835 0.00435 0.01052 0.00638 0.27128 0.47407 0.04347 -0.01546 0.00663 0.00540 0.01120 0.26413 0.47774 0.01651 0.00812 0.00495 0.01206 0.00666 0.27126 0.50229 0.04380 -0.01976 0.00626 0.00804 0.01017 0.26215 0.47321 0.01169 -0.04365 0.00506 0.01047 0.00843 0.26349 0.38487 -0.04506 -0.09023 0.02049 0.01213 0.00980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H H -0.383940 -0.090378 0.148874 0.194013 -0.294082 -0.409953 0.262155 0.268419 0.215164 0.266997 -0.037361 -0.448021 0.242136 0.234223 0.247688 -0.410414 0.255444 0.220556 0.232066 -0.219630 -0.410005 -0.406591 -0.356838 -0.242550 -0.525568 0.226030 0.163517 0.213797 0.150787 0.220864 0.164294 0.203404 0.209834 0.177931 0.272629 0.444510 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 25 C C C C C C N C C B C C C C C -0.121785 0.178041 0.148874 0.194013 -0.078918 -0.142956 0.407149 0.276025 0.297652 -0.219630 0.003232 0.043969 0.032709 0.122034 -0.140411 1.00000 221.176 -4.879 186.234 -9.534 -18.345 144.189 195.437 -3.336 185.742 -7.508 -11.638 147.795 -32.2241 0.0002 0.0004 0.0006 14.8768 26.7305 44.5589 53.2312 96.1146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3758 51.4219 95.2219 126.4279 141.2854 170.0636 186.2104 201.3210 238.5470 265.1252 284.8409 304.7278 335.0012 343.5368 385.9331 416.3064 458.8131 481.3273 491.3666 522.3944 561.1998 606.9285 643.4641 676.2913 702.2135 765.2713 774.3197 793.8781 825.1364 850.4367 872.6256 902.7408 912.6556 922.4101 941.0522 992.8652 1000.6107 1018.5157 1029.8133 1036.7155 1042.2777 1049.5146 1079.6034 1081.7638 1100.8506 1123.5566 1152.2223 1163.2471 1177.6730 1192.5764 1206.7163 1219.5538 1225.1379 1244.6966 1274.6289 1284.9660 1304.8046 1315.0111 1337.6836 1343.6500 1351.5161 1375.3460 1397.6583 1407.7963 1432.5011 1443.8538 1456.4065 1461.0881 1475.5079 1485.9437 1489.5248 1491.3033 1498.4415 1502.9292 1506.3985 1511.0412 1516.4634 1530.1752 1547.9261 1642.0152 1688.3537 2983.8498 2992.8369 3023.8608 3028.5885 3035.7493 3051.7834 3086.6288 3089.9016 3090.7618 3093.3200 3095.0843 3100.2253 3193.9415 3198.5654 3201.1825 3202.2283 3206.9940 3212.5949 3222.8086 3232.4649 3452.4962 2.9485 3.1668 3.5410 2.6016 3.0483 2.1867 1.2089 2.3956 2.8633 1.5068 2.5048 2.2738 3.1290 2.3891 2.7054 2.7171 2.2258 3.0841 1.9084 3.5480 3.2162 3.2263 3.9238 1.6499 2.9193 2.4942 4.1859 1.5686 2.6927 1.7625 1.2803 2.1729 2.0037 1.9216 3.0679 2.7657 1.4141 1.6250 2.0727 1.3444 1.1816 1.6664 1.3901 2.0522 1.8557 2.4623 2.4248 1.6874 1.3375 1.9186 1.1990 1.5570 1.7479 1.8260 1.7548 1.2967 1.4432 1.9210 2.6715 1.5299 1.5451 1.3852 1.5345 1.4164 1.2403 1.0989 1.1664 1.1757 1.1138 1.0996 1.0777 1.1629 1.7277 1.1242 1.1042 1.1715 1.0911 1.0549 1.8375 5.4038 5.6826 1.0708 1.0692 1.0690 1.0690 1.0630 1.0835 1.0908 1.0964 1.0312 1.0944 1.1010 1.0312 1.1082 1.0893 1.1084 1.1070 1.1048 1.0921 1.0945 1.0981 1.0757 0.0023 0.0049 0.0189 0.0245 0.0359 0.0373 0.0247 0.0572 0.0960 0.0624 0.1197 0.1244 0.2069 0.1661 0.2374 0.2774 0.2761 0.4210 0.2715 0.5705 0.5968 0.7002 0.9572 0.4446 0.8481 0.8606 1.4787 0.5825 1.0802 0.7510 0.5744 1.0433 0.9833 0.9633 1.6007 1.6063 0.8342 0.9932 1.2951 0.8513 0.7563 1.0815 0.9546 1.4149 1.3250 1.8314 1.8967 1.3453 1.0930 1.6077 1.0287 1.3644 1.5458 1.6668 1.6798 1.2615 1.4476 1.9572 2.8165 1.6274 1.6628 1.5438 1.7661 1.6539 1.4996 1.3497 1.4577 1.4788 1.4287 1.4305 1.4087 1.5238 2.2856 1.4961 1.4763 1.5759 1.4784 1.4553 2.5940 8.5844 9.5438 5.6173 5.6427 5.7590 5.7768 5.7720 5.9453 6.1230 6.1677 5.8038 6.1698 6.2140 5.8395 6.6607 6.5661 6.6919 6.6882 6.6947 6.6406 6.6979 6.7600 7.5543 1.2338 2.3153 0.1423 4.8253 0.8542 1.5587 0.3322 2.2802 1.0511 1.8594 0.4382 0.2070 1.2858 0.4124 1.5251 0.8521 0.2440 5.7735 3.3906 7.0145 14.2194 4.6727 5.1574 2.9194 9.5977 24.9175 2.7579 39.6466 2.7000 6.7138 2.0565 6.7136 13.3398 5.8388 14.4376 38.8834 1.3601 12.2682 18.3908 0.6422 5.0062 10.4657 2.4051 9.7675 3.5394 16.2185 16.6405 34.1587 3.9287 2.4762 4.1541 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