Gaussian 16 GINC-IRENE4717 PENASFRA me_benzopiperidine_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 180.95679999999993 -1 1 AuxInfo=1/0/N:12,16,30,2,4,24,27,3,7,22,23,5,20,10,21/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4/rA:36nHC3C3C3C3HC3HHB4HCHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s10;s12;s12;s12;s10;s16;s16;s16;s5s7;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s27;s27;s30;s30;/rC:.3882,.5257,.1475;1.4636,.3894,.1962;2.3084,1.4686,-.0315;1.9848,-.869,.4894;3.7063,1.354,.016;1.874,2.4384,-.2531;3.3609,-1.033,.5528;1.3278,-1.7124,.6676;3.7861,-2.0053,.7801;4.7273,2.5946,-.3099;5.7949,2.4061,.3449;5.1066,2.5828,-1.9053;5.7981,3.3977,-2.1555;5.5783,1.653,-2.2558;4.2082,2.7236,-2.5224;4.1269,4.0302,.1666;4.859,4.8339,.0181;3.2365,4.315,-.4125;3.8374,4.049,1.2255;4.167,.072,.3146;5.6326,-.067,.3656;6.1584,-.4788,1.7026;6.1937,-.8957,-.7439;7.6773,-.3859,1.7191;5.6987,.1852,2.4349;5.8157,-1.4987,1.8922;7.7112,-.8034,-.7556;5.749,-.5253,-1.6667;5.8553,-1.9225,-.5823;8.2996,-1.2128,.5944;8.0319,-.721,2.6962;7.9703,.665,1.6157;8.0889,-1.4399,-1.5588;8.0043,.2244,-.9978;9.3839,-1.0837,.5883;8.1039,-2.2773,.7708; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_benzopiperidine_hydride.log nprocshared=128 mem=30GB chk=me_benzopiperidine_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_benzopiperidine_hydride 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 2 2 3 3 4 4 5 5 7 7 10 10 10 12 12 12 16 16 16 20 21 21 22 22 22 23 23 23 24 24 24 27 27 27 30 30 2 3 4 5 6 7 8 10 20 9 20 11 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 30 33 34 35 36 1.0851 1.3893 1.3933 1.4034 1.0855 1.3873 1.0837 1.6394 1.3946 1.0853 1.3884 1.2665 1.64 1.6274 1.0977 1.1 1.0989 1.0972 1.0997 1.098 1.4731 1.4945 1.4941 1.5218 1.0902 1.0925 1.5204 1.0893 1.0932 1.5284 1.0922 1.0958 1.5285 1.0921 1.0959 1.0919 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 23 23 23 30 30 33 24 24 24 27 27 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 20 20 9 20 20 11 12 16 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 27 35 36 35 36 36 119.8458 119.5793 120.5748 122.4566 118.9588 118.5845 119.1711 120.7086 120.1203 123.4891 114.2917 122.1729 120.2722 118.2961 121.4313 108.0322 109.3891 112.3094 107.8746 106.9136 112.116 111.2299 114.5352 110.8707 106.5471 106.9717 106.2577 111.1279 111.9029 113.2473 106.2156 107.0866 106.8583 125.209 115.0117 119.7791 114.0145 113.5927 112.2966 110.1213 106.5449 107.5861 112.1106 111.6018 108.6483 110.2957 106.6924 107.1536 112.35 111.5388 108.5594 111.4309 108.3641 108.9288 111.1096 109.9108 106.9639 111.1708 108.3917 108.9988 111.1167 110.0869 106.9527 110.3833 110.1443 109.5191 110.2228 109.4788 107.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 20 20 20 3 3 10 10 4 4 9 9 5 5 5 11 11 11 16 16 16 5 5 5 11 11 11 12 12 12 5 5 7 7 20 20 20 23 23 23 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 31 31 31 32 32 32 23 23 23 33 33 33 34 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 21 21 21 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 27 27 27 27 27 27 27 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 5 6 5 6 7 8 7 8 10 20 10 20 9 20 9 20 11 12 16 11 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 22 23 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 30 33 34 30 33 34 30 33 34 27 35 36 27 35 36 27 35 36 24 35 36 24 35 36 24 35 36 -179.9177 0.1806 0.1935 -179.7083 -179.8379 0.0956 0.0513 179.9847 177.3408 -0.2293 -2.7571 179.6728 179.9837 -0.2335 0.0499 179.8327 151.7396 -91.0816 34.0755 -30.8772 86.3017 -148.5412 0.035 179.8692 -177.5708 2.2634 0.1951 -179.6319 179.9752 0.1483 -179.4725 -58.5959 61.6291 -62.1945 58.6821 178.9072 55.2585 176.1351 -63.6398 175.1536 -66.2893 54.568 56.8271 175.3842 -63.7585 -61.1984 57.3587 178.216 118.0266 -111.5961 -62.1294 68.2478 -171.2189 -49.4152 66.9492 57.7657 179.5695 -64.0661 170.7146 48.4268 -67.6974 -58.057 179.6552 63.531 -55.7671 -178.3123 65.6576 -174.2044 63.2504 -52.7797 63.6494 -58.8958 -174.9259 56.082 178.4878 -65.4427 174.975 -62.6192 53.4503 -62.8671 59.5387 175.6081 54.6628 176.6068 -65.9438 175.616 -62.44 55.0094 -66.1889 55.7551 173.2045 -54.7061 -176.6038 65.9246 -175.5217 62.5807 -54.891 66.181 -55.7166 -173.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 32 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00371 0.00596 0.00618 0.00684 0.00964 0.01208 0.01555 0.01688 0.02017 0.02095 0.02201 0.02225 0.02231 0.02258 0.02275 0.02739 0.02874 0.03543 0.03976 0.04083 0.04578 0.04802 0.04893 0.04953 0.05014 0.05086 0.05224 0.05298 0.05452 0.05741 0.05871 0.06331 0.06613 0.06923 0.08009 0.08079 0.08081 0.08458 0.08743 0.08946 0.09174 0.09796 0.11924 0.12219 0.13544 0.14115 0.15732 0.15857 0.15965 0.15990 0.15999 0.16044 0.16088 0.16178 0.16583 0.17693 0.18278 0.19218 0.20326 0.20523 0.21437 0.21810 0.22198 0.22437 0.22760 0.24002 0.24465 0.28394 0.28985 0.29106 0.30488 0.32170 0.32530 0.33406 0.33738 0.33863 0.33911 0.33999 0.34035 0.34078 0.34319 0.34412 0.34457 0.34525 0.34590 0.34645 0.34710 0.34933 0.35287 0.35383 0.35456 0.35554 0.36123 0.38567 0.42212 0.42717 0.44577 0.46294 0.47001 0.48218 0.64566 -6.36075018e-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 2.05351 2.63658 2.61914 2.65013 2.05227 2.63129 2.05227 3.11570 2.68189 2.05073 2.64269 2.34652 3.11403 3.10867 2.08061 2.07291 2.08355 2.07804 2.08363 2.08020 2.69967 2.75061 2.73640 2.88115 2.05689 2.09961 2.88726 2.06545 2.09919 2.88883 2.06987 2.06939 2.88906 2.07038 2.07037 2.06917 2.07655 2.09712 2.10164 2.08437 2.16486 2.05626 2.06173 2.07332 2.11282 2.09698 2.10201 2.00727 2.17059 2.07513 2.11702 2.09101 1.92005 1.90180 1.96139 1.89546 1.87350 1.91052 1.94552 1.96000 1.94412 1.87463 1.86326 1.87140 1.92251 1.97224 1.98356 1.85329 1.86072 1.86346 2.11900 2.08260 2.08159 1.99400 2.05206 1.95119 1.93275 1.88979 1.92158 1.92362 1.90925 1.88623 1.92156 1.89688 1.95938 1.92433 1.88918 1.87202 1.93441 1.91348 1.88795 1.92988 1.91881 1.87797 1.93293 1.91175 1.89341 1.92997 1.91537 1.87928 1.92699 1.93476 1.90372 1.93095 1.90119 1.86474 -3.12390 -0.01099 0.00643 3.11933 -3.13465 -0.00546 0.01825 -3.13575 3.02806 -0.02989 -0.08476 3.14048 3.11644 -0.01777 -0.01286 3.13611 2.27411 -1.93291 0.18772 -0.95933 1.11683 -3.04573 0.02986 -3.11395 -3.02436 0.11502 -0.00733 3.13648 -3.14148 0.00233 -3.12560 -1.02104 1.07839 -1.03415 1.07042 -3.11334 1.00628 3.11085 -1.07291 3.09236 -1.12124 1.00587 0.97904 3.04863 -1.10745 -1.07518 0.99440 3.12151 1.32289 -2.62161 -1.82087 0.51781 -2.83697 -0.72613 1.33254 1.06164 -3.11071 -1.05203 2.85518 0.74583 -1.32205 -1.07083 3.10300 1.03513 -0.96861 -3.10388 1.13614 -3.05928 1.08863 -0.95453 1.15234 -0.98293 -3.02609 0.99529 3.12852 -1.10780 3.08810 -1.06186 0.98500 -1.15236 0.98087 3.02773 0.90539 3.05151 -1.18314 3.03108 -1.10598 0.94255 -1.18095 0.96516 3.01370 -0.91939 -3.06773 1.17066 -3.04194 1.09290 -0.95189 1.17058 -0.97776 -3.02255 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -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 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 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-0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00002 -0.00001 -0.00004 -0.00006 -0.00011 0.00023 0.00000 -0.00007 -0.00002 -0.00005 -0.00000 0.00004 -0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00004 -0.00000 -0.00003 -0.00005 -0.00007 0.00019 0.00001 0.00020 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00009 0.00008 0.00021 0.00028 0.00028 -0.00006 0.00001 -0.00024 -0.00018 0.00006 -0.00000 0.00008 0.00002 -0.00027 -0.00027 -0.00017 -0.00019 -0.00020 -0.00009 -0.00028 -0.00029 -0.00019 -0.00008 -0.00005 -0.00006 -0.00005 -0.00002 -0.00004 0.00002 0.00005 0.00004 -0.00015 -0.00009 -0.00009 -0.00003 0.00006 0.00002 0.00006 0.00001 -0.00003 0.00001 -0.00009 -0.00008 -0.00008 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 -0.00001 0.00004 0.00005 0.00000 0.00005 0.00006 0.00002 0.00008 0.00008 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 2.05351 2.63658 2.61915 2.65013 2.05227 2.63129 2.05227 3.11570 2.68189 2.05073 2.64268 2.34653 3.11402 3.10870 2.08062 2.07291 2.08356 2.07804 2.08362 2.08020 2.69966 2.75064 2.73642 2.88114 2.05688 2.09961 2.88725 2.06545 2.09919 2.88884 2.06986 2.06940 2.88907 2.07038 2.07038 2.06917 2.07655 2.09711 2.10165 2.08436 2.16485 2.05626 2.06174 2.07333 2.11282 2.09697 2.10197 2.00727 2.17064 2.07514 2.11701 2.09101 1.92007 1.90192 1.96137 1.89545 1.87346 1.91046 1.94541 1.96024 1.94412 1.87455 1.86323 1.87136 1.92251 1.97229 1.98352 1.85329 1.86073 1.86345 2.11900 2.08262 2.08157 1.99403 2.05206 1.95121 1.93273 1.88980 1.92160 1.92360 1.90925 1.88625 1.92154 1.89691 1.95935 1.92431 1.88921 1.87203 1.93443 1.91346 1.88795 1.92989 1.91880 1.87797 1.93294 1.91177 1.89336 1.92999 1.91534 1.87929 1.92700 1.93475 1.90373 1.93094 1.90119 1.86474 -3.12389 -0.01100 0.00647 3.11937 -3.13465 -0.00549 0.01820 -3.13583 3.02825 -0.02988 -0.08456 3.14049 3.11641 -0.01778 -0.01286 3.13613 2.27413 -1.93283 0.18780 -0.95912 1.11711 -3.04545 0.02980 -3.11395 -3.02460 0.11484 -0.00727 3.13647 -3.14140 0.00235 -3.12587 -1.02131 1.07822 -1.03433 1.07022 -3.11343 1.00600 3.11056 -1.07310 3.09228 -1.12130 1.00580 0.97900 3.04860 -1.10749 -1.07516 0.99445 3.12154 1.32274 -2.62170 -1.82095 0.51779 -2.83691 -0.72611 1.33260 1.06165 -3.11073 -1.05202 2.85509 0.74575 -1.32213 -1.07085 3.10299 1.03511 -0.96859 -3.10387 1.13618 -3.05924 1.08866 -0.95448 1.15237 -0.98291 -3.02605 0.99528 3.12856 -1.10775 3.08810 -1.06181 0.98506 -1.15233 0.98095 3.02781 0.90536 3.05147 -1.18318 3.03104 -1.10603 0.94250 -1.18099 0.96512 3.01365 -0.91936 -3.06769 1.17071 -3.04197 1.09289 -0.95190 1.17054 -0.97779 -3.02257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001243 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.142462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 12 12 16 16 16 20 21 21 22 22 22 23 23 23 24 24 24 27 27 27 30 30 2 3 4 5 6 7 8 10 20 9 20 11 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 30 33 34 35 36 1.0867 1.3952 1.386 1.4024 1.086 1.3924 1.086 1.6488 1.4192 1.0852 1.3985 1.2417 1.6479 1.645 1.101 1.0969 1.1026 1.0997 1.1026 1.1008 1.4286 1.4556 1.448 1.5246 1.0885 1.1111 1.5279 1.093 1.1108 1.5287 1.0953 1.0951 1.5288 1.0956 1.0956 1.095 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 23 23 23 30 30 33 24 24 24 27 27 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 20 20 9 20 20 11 12 16 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 27 35 36 35 36 36 120.1561 120.4154 119.4254 124.0372 117.8148 118.1284 118.7926 121.0554 120.1481 120.4365 115.0079 124.3658 118.8965 121.2961 119.8061 110.011 108.965 112.3795 108.602 107.3439 109.4645 111.4699 112.3 111.3899 107.4082 106.7567 107.2235 110.1518 113.0013 113.6495 106.186 106.6112 106.7686 121.4095 119.3241 119.2663 114.2476 117.5746 111.7952 110.7384 108.2768 110.0986 110.2153 109.3919 108.0732 110.0972 108.6835 112.264 110.2558 108.2422 107.2586 110.8334 109.6346 108.1718 110.574 109.9395 107.6 110.7485 109.5351 108.4842 110.5789 109.7428 107.6746 110.4084 110.8533 109.075 110.6351 108.9303 106.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 20 20 20 3 3 10 10 4 4 9 9 5 5 5 11 11 11 16 16 16 5 5 5 11 11 11 12 12 12 5 5 7 7 20 20 20 23 23 23 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 31 31 31 32 32 32 23 23 23 33 33 33 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 21 21 21 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 27 27 27 27 27 27 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 5 6 5 6 7 8 7 8 10 20 10 20 9 20 9 20 11 12 16 11 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 22 23 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 30 33 34 30 33 34 30 33 34 27 35 36 27 35 36 27 35 36 24 35 36 24 35 36 24 35 -178.986 -0.63 0.3683 178.7243 -179.6019 -0.3127 1.0455 -179.6653 173.495 -1.7126 -4.8563 179.9361 178.5589 -1.0184 -0.737 179.6857 130.2972 -110.7476 10.7555 -54.9656 63.9896 -174.5073 1.7108 -178.4163 -173.2829 6.59 -0.4201 179.7069 -179.9936 0.1335 -179.0836 -58.5011 61.7874 -59.2521 61.3304 -178.3811 57.6558 178.2383 -61.4732 177.1791 -64.2426 57.6318 56.0951 174.6734 -63.4522 -61.6035 56.9749 178.8493 75.7963 -150.2071 -104.3281 29.6686 -162.5463 -41.6043 76.349 60.8276 -178.2304 -60.2771 163.5898 42.7327 -75.7479 -61.354 177.7889 59.3083 -55.4973 -177.8393 65.0962 -175.284 62.374 -54.6905 66.0244 -56.3177 -173.3821 57.0259 179.2509 -63.4725 176.9348 -60.8402 56.4364 -66.0252 56.1998 173.4764 51.875 174.8385 -67.789 173.6683 -63.3682 54.0043 -67.6637 55.2999 172.6724 -52.6774 -175.768 67.0739 -174.2906 62.6188 -54.5393 67.0693 -56.0214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 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 7 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 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 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 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 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 0.27358 0.50186 0.05838 -0.03570 0.01350 0.00459 0.00638 1.10439 0.88472 0.22751 0.24011 0.17221 0.75164 0.51238 0.53384 0.43802 0.44868 0.24011 0.15847 0.39099 0.18670 0.08035 0.00554 0.02408 0.00374 0.00349 0.01205 0.02327 0.01697 1.10444 0.88470 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0.05056 -0.01231 0.00651 0.00373 0.01047 0.27351 0.48357 0.10474 0.00321 0.00426 0.00923 0.00636 1.10432 0.88506 0.21420 0.21204 0.21022 0.73294 0.50821 0.51097 0.51109 0.48272 0.33290 0.28056 0.24438 0.14672 0.04131 -0.04613 -0.03493 0.01132 0.00912 0.01681 0.01670 0.00534 0.27369 0.49000 0.05745 -0.01991 0.00610 0.00477 0.01101 0.27270 0.47386 0.05092 0.02441 0.00445 0.01032 0.00663 0.27387 0.48944 0.05663 -0.01408 0.00542 0.01013 0.00627 0.27306 0.47931 0.05532 0.01340 0.00450 0.00974 0.00715 0.27416 0.48903 0.05544 -0.01645 0.01215 0.00484 0.00487 0.27345 0.48694 0.06701 0.02212 0.00445 0.00965 0.00696 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 H C C C C H C H H B H C H H H C H H H C N C C C H H C H H C H H H H H H 0.177411 -0.459259 0.056177 -0.445877 0.016926 0.154255 -0.052101 0.185762 0.134496 -0.011568 -0.188932 -0.596391 0.093171 0.102049 0.097554 -0.574947 0.129366 0.103017 0.111784 -0.645426 0.536440 -0.278141 0.085171 -0.300332 0.141020 0.134678 -0.583201 0.188805 0.115116 -0.395864 0.176880 0.156721 0.172333 0.157515 0.175953 0.129436 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.271336 -0.264010 -0.251028 -0.237281 -0.210900 0.074190 0.080229 0.086882 0.088241 0.096093 1.134898 1.306183 1.126580 1.194932 1.432392 0.130702 0.109463 0.108569 0.117488 0.124913 5.848554584291D+02 -20.9640 -10.6873 0.1758 23.5316 -199.6032 -135.7642 -107.1735 -49.7027 2.5017 1.8459 -52.0896 11.7495 40.3401 -49.7027 2.5017 1.8459 -1984.2351 -300.7392 -26.1547 -654.2671 -292.2216 7.6223 -519.7455 -67.9811 -12.1879 13.3735 -20008.8513 -2781.3719 -553.3785 -1638.8193 -82.4790 -1061.0027 13.8357 -146.8417 48.3413 -4023.2879 -3102.1381 -510.0356 96.9994 -59.1424 -236.9679 0 -587.6921053 5.333E-9 1.406E-5 -38.7273261,8.7354357,29.9918904,-36.9527444,1.8599675,1.3723619 C01 [X(C13H21B1N1)] 1.1103959 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-0.000001497 -0.000000895 -0.000015268 0.000001385 0.000014965 -0.000021886 -0.000004869 0.000002057 -0.000026449 -0.000001541 -0.000007348 -0.000012944 -0.000007164 -0.000026004 -0.000000637 -0.000002161 -0.000007438 0.000006436 -0.000000422 0.000009039 -0.000026256 0.000000604 0.000012688 -0.000006697 -0.000002604 -0.000007483 -0.000009746 -0.000003947 -0.000015027 -0.000022432 180.95679999999993 AuxInfo=1/0/N:12,16,30,2,4,24,27,3,7,22,23,5,20,10,21/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4/rA:36nHC3C3C3C3HC3HHB4HCHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s10;s12;s12;s12;s10;s16;s16;s16;s5s7;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s27;s27;s30;s30;/rC:.3733,.6033,.1907;1.4439,.4176,.1757;2.3411,1.4854,.2135;1.9303,-.8783,.1055;3.7356,1.3407,.1774;1.9314,2.4906,.2471;3.3084,-1.0779,.0968;1.2558,-1.7287,.0694;3.6911,-2.0929,.0657;4.7102,2.6658,.0658;5.5981,2.6144,.9323;5.4249,2.6814,-1.419;6.0999,3.5438,-1.5322;6.0151,1.7759,-1.6064;4.6762,2.7557,-2.2249;3.8852,4.071,.2917;4.5765,4.9255,.2599;3.1297,4.2574,-.4895;3.3621,4.1253,1.2588;4.1987,-.0002,.136;5.6044,-.255,.1316;6.2473,-.0823,1.426;6.0668,-1.4498,-.5433;7.7573,.054,1.2649;5.8369,.8104,1.8945;6.0232,-.9502,2.0824;7.5697,-1.3577,-.803;5.5252,-1.5507,-1.4872;5.8719,-2.3696,.0484;8.3328,-1.1403,.5038;8.2259,.1442,2.2508;7.96,.9795,.7159;7.912,-2.2713,-1.3015;7.7538,-.5188,-1.4831;9.4009,-.9998,.3081;8.239,-2.0415,1.1256; Gaussian 16 GINC-IRENE4717 PENASFRA me_benzopiperidine_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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:12,16,30,2,4,24,27,3,7,22,23,5,20,10,21/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4/rA:36nHC3C3C3C3HC3HHB4HCHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s10;s12;s12;s12;s10;s16;s16;s16;s5s7;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s27;s27;s30;s30;/rC:.3733,.6033,.1907;1.4439,.4176,.1757;2.3411,1.4854,.2135;1.9303,-.8783,.1055;3.7356,1.3407,.1774;1.9314,2.4906,.2471;3.3084,-1.0779,.0968;1.2558,-1.7287,.0694;3.6911,-2.0929,.0657;4.7102,2.6658,.0658;5.5981,2.6144,.9323;5.4249,2.6814,-1.419;6.0999,3.5438,-1.5322;6.0151,1.7759,-1.6063;4.6762,2.7557,-2.2249;3.8852,4.071,.2917;4.5765,4.9255,.2599;3.1297,4.2574,-.4895;3.3621,4.1253,1.2588;4.1987,-.0002,.136;5.6044,-.255,.1316;6.2473,-.0823,1.426;6.0668,-1.4498,-.5433;7.7573,.054,1.2649;5.8369,.8104,1.8945;6.0232,-.9502,2.0824;7.5697,-1.3577,-.803;5.5252,-1.5507,-1.4872;5.8719,-2.3696,.0484;8.3328,-1.1403,.5038;8.2259,.1442,2.2508;7.96,.9795,.7159;7.912,-2.2713,-1.3015;7.7538,-.5188,-1.4831;9.4009,-.9998,.3081;8.239,-2.0415,1.1256; me_benzopiperidine_hydride 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 2 2 3 3 4 4 5 5 7 7 10 10 10 12 12 12 16 16 16 20 21 21 22 22 22 23 23 23 24 24 24 27 27 27 30 30 2 3 4 5 6 7 8 10 20 9 20 11 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 30 33 34 35 36 1.0867 1.3952 1.386 1.4024 1.086 1.3924 1.086 1.6488 1.4192 1.0852 1.3985 1.2417 1.6479 1.645 1.101 1.0969 1.1026 1.0997 1.1026 1.1008 1.4286 1.4556 1.448 1.5246 1.0885 1.1111 1.5279 1.093 1.1108 1.5287 1.0953 1.0951 1.5288 1.0956 1.0956 1.095 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 23 23 23 30 30 33 24 24 24 27 27 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 20 20 9 20 20 11 12 16 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 27 35 36 35 36 36 120.1561 120.4154 119.4254 124.0372 117.8148 118.1284 118.7926 121.0554 120.1481 120.4365 115.0079 124.3658 118.8965 121.2961 119.8061 110.011 108.965 112.3795 108.602 107.3439 109.4645 111.4699 112.3 111.3899 107.4082 106.7567 107.2235 110.1518 113.0013 113.6495 106.186 106.6112 106.7686 121.4095 119.3241 119.2663 114.2476 117.5746 111.7952 110.7384 108.2768 110.0986 110.2153 109.3919 108.0732 110.0972 108.6835 112.264 110.2558 108.2422 107.2586 110.8334 109.6346 108.1718 110.574 109.9395 107.6 110.7485 109.5351 108.4842 110.5789 109.7428 107.6746 110.4084 110.8533 109.075 110.6351 108.9303 106.8417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 20 20 20 3 3 10 10 4 4 9 9 5 5 5 11 11 11 16 16 16 5 5 5 11 11 11 12 12 12 5 5 7 7 20 20 20 23 23 23 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 31 31 31 32 32 32 23 23 23 33 33 33 34 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 21 21 21 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 27 27 27 27 27 27 27 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 5 6 5 6 7 8 7 8 10 20 10 20 9 20 9 20 11 12 16 11 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 22 23 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 30 33 34 30 33 34 30 33 34 27 35 36 27 35 36 27 35 36 24 35 36 24 35 36 24 35 36 -178.986 -0.63 0.3683 178.7243 -179.6019 -0.3127 1.0455 -179.6653 173.495 -1.7126 -4.8563 179.9361 178.5589 -1.0184 -0.737 179.6857 130.2972 -110.7476 10.7555 -54.9656 63.9896 -174.5073 1.7108 -178.4163 -173.2829 6.59 -0.4201 179.7069 -179.9936 0.1335 -179.0836 -58.5011 61.7874 -59.2521 61.3304 -178.3811 57.6558 178.2383 -61.4732 177.1791 -64.2426 57.6318 56.0951 174.6734 -63.4522 -61.6035 56.9749 178.8493 75.7963 -150.2071 -104.3281 29.6686 -162.5463 -41.6043 76.349 60.8276 -178.2304 -60.2771 163.5898 42.7327 -75.7479 -61.354 177.7889 59.3083 -55.4973 -177.8393 65.0962 -175.284 62.374 -54.6905 66.0244 -56.3177 -173.3821 57.0259 179.2509 -63.4725 176.9348 -60.8402 56.4364 -66.0252 56.1998 173.4764 51.875 174.8385 -67.789 173.6683 -63.3682 54.0043 -67.6637 55.2999 172.6724 -52.6774 -175.768 67.0739 -174.2906 62.6188 -54.5393 67.0693 -56.0214 -173.1794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00363 0.00458 0.00565 0.00635 0.00819 0.00958 0.01546 0.01634 0.01729 0.01827 0.02091 0.02158 0.02404 0.02430 0.02539 0.02817 0.02968 0.03180 0.03218 0.03721 0.03862 0.03885 0.03927 0.04054 0.04101 0.04272 0.04294 0.04383 0.04464 0.04832 0.05613 0.05739 0.06149 0.06467 0.06928 0.07287 0.07707 0.07850 0.08317 0.08656 0.08902 0.09210 0.09668 0.10061 0.10314 0.10547 0.10782 0.10928 0.11655 0.11790 0.11796 0.12154 0.12486 0.14010 0.15059 0.16486 0.17623 0.18080 0.18652 0.18881 0.19130 0.19283 0.20319 0.21083 0.21762 0.23671 0.25415 0.25660 0.25912 0.26609 0.27005 0.28958 0.29111 0.29510 0.31559 0.31753 0.32162 0.32319 0.32401 0.32946 0.32969 0.33021 0.33234 0.33374 0.33400 0.33661 0.33826 0.34099 0.34868 0.35419 0.35544 0.35586 0.35788 0.36120 0.36978 0.39563 0.44001 0.46709 0.47867 0.50682 0.73227 Angle between quadratic step and forces= 56.84 degrees. 1 2 0.00059557 0.00000018 0.00000012 0.00000001 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 2.05351 2.63658 2.61914 2.65013 2.05227 2.63129 2.05227 3.11570 2.68189 2.05073 2.64269 2.34652 3.11403 3.10867 2.08061 2.07291 2.08355 2.07804 2.08363 2.08020 2.69967 2.75061 2.73640 2.88115 2.05689 2.09961 2.88726 2.06545 2.09919 2.88883 2.06987 2.06939 2.88906 2.07038 2.07037 2.06917 2.07655 2.09712 2.10164 2.08437 2.16486 2.05626 2.06173 2.07332 2.11282 2.09698 2.10201 2.00727 2.17059 2.07513 2.11702 2.09101 1.92005 1.90180 1.96139 1.89546 1.87350 1.91052 1.94552 1.96000 1.94412 1.87463 1.86326 1.87140 1.92251 1.97224 1.98356 1.85329 1.86072 1.86346 2.11900 2.08260 2.08159 1.99400 2.05206 1.95119 1.93275 1.88979 1.92158 1.92362 1.90925 1.88623 1.92156 1.89688 1.95938 1.92433 1.88918 1.87202 1.93441 1.91348 1.88795 1.92988 1.91881 1.87797 1.93293 1.91175 1.89341 1.92997 1.91537 1.87928 1.92699 1.93476 1.90372 1.93095 1.90119 1.86474 -3.12390 -0.01099 0.00643 3.11933 -3.13465 -0.00546 0.01825 -3.13575 3.02806 -0.02989 -0.08476 3.14048 3.11644 -0.01777 -0.01286 3.13611 2.27411 -1.93291 0.18772 -0.95933 1.11683 -3.04573 0.02986 -3.11395 -3.02436 0.11502 -0.00733 3.13648 -3.14148 0.00233 -3.12560 -1.02104 1.07839 -1.03415 1.07042 -3.11334 1.00628 3.11085 -1.07291 3.09236 -1.12124 1.00587 0.97904 3.04863 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5.711280 7.816455 5.128136 7.069468 4.670045 5.977799 5.356222 6.057972 6.544853 5.194388 6.850693 7.550677 7.918477 8.269765 7.863237 4.633567 3.334735 2.809873 2.802345 2.154621 3.807089 2.648826 2.152867 3.798973 2.621178 1.098864 2.458376 3.061424 2.459718 3.059276 1.761716 0.000000 0.8493639 0.4527837 0.3412135 1 -587.692105287 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= 2.35D-14 1.00D-09 XBig12= 9.83D+01 2.89D+00. AX will form 105 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 8.32D+00 3.46D-01. 108 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.98D-01 6.21D-02. 108 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.34D-03 5.30D-03. 108 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.98D-05 3.73D-04. 108 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.50D-07 2.57D-05. 108 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.03D-09 2.11D-06. 39 vectors produced by pass 7 Test12= 2.35D-14 1.00D-09 XBig12= 6.37D-12 1.91D-07. 3 vectors produced by pass 8 Test12= 2.35D-14 1.00D-09 XBig12= 3.77D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 798 with 111 vectors. Isotropic polarizability for W= 0.000000 217.74 Bohr**3. 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0.58634 0.37147 0.36511 0.37776 0.12408 0.12262 0.10450 0.14682 0.17695 -0.02640 0.03392 0.04416 0.02394 0.02684 0.01272 0.01752 0.02966 0.26177 0.53760 0.41296 -0.03444 0.00461 0.00205 0.00439 1.10438 0.88489 0.20788 0.20498 0.22184 0.73524 0.48992 0.48385 0.52318 0.51047 0.35185 0.33798 0.40815 0.06788 0.01483 0.00561 0.00798 0.00756 0.00998 0.00314 0.00226 0.01254 0.27113 0.49404 0.12096 -0.00264 0.00773 0.00923 0.00637 0.27169 0.47566 0.11797 0.00843 0.00705 0.01074 0.00642 0.27067 0.49203 0.11809 -0.00161 0.00861 0.00512 0.00954 1.10438 0.88487 0.20897 0.22400 0.20205 0.73414 0.49236 0.52555 0.47729 0.51963 0.36724 0.42054 0.33198 0.02996 0.00831 -0.00330 0.01128 0.00681 0.01265 0.00260 0.00459 0.00906 0.27122 0.48999 0.10659 -0.02059 0.00838 0.00989 0.00516 0.27096 0.49077 0.11440 -0.00250 0.00844 0.00638 0.00852 0.27127 0.48879 0.11691 -0.01207 0.00692 0.00625 0.01015 1.10455 0.88471 0.20299 0.24348 0.17475 0.75740 0.48630 0.54283 0.44305 0.43156 0.07547 0.19120 0.37667 0.69295 0.12109 -0.13002 -0.04916 0.00519 0.01407 0.01023 0.03229 0.03384 1.09534 0.89599 0.24720 0.28665 0.25905 0.84146 0.57580 0.64286 0.59735 0.69916 0.36167 0.45624 0.40938 -0.57270 -0.17025 -0.11327 -0.08243 0.00833 0.00691 0.00508 0.00918 0.00455 1.10444 0.88489 0.21135 0.22542 0.19091 0.74457 0.51124 0.53154 0.47187 0.44623 0.22269 0.36442 0.20876 -0.00470 0.01986 0.05457 0.00853 0.01719 0.01715 0.02163 0.01500 0.01058 1.10443 0.88491 0.21504 0.19741 0.21540 0.74158 0.51682 0.48433 0.51211 0.45841 0.26596 0.22577 0.31136 -0.24135 -0.00843 -0.07190 0.02037 0.01247 0.01494 0.01811 0.02447 0.01262 1.10431 0.88500 0.21085 0.21276 0.21507 0.73573 0.51118 0.51263 0.51090 0.47286 0.23812 0.27874 0.33770 0.04495 -0.03279 -0.05765 0.06230 0.01051 0.01034 0.01160 0.01523 0.00999 0.27405 0.45470 0.05545 0.05178 0.00552 0.01269 0.00479 0.27302 0.48444 0.09758 -0.00909 0.00407 0.00938 0.00593 1.10432 0.88500 0.20925 0.21747 0.21122 0.73606 0.50899 0.51418 0.50855 0.47301 0.22005 0.35766 0.27653 0.27409 0.03260 0.06274 -0.06628 0.00855 0.01205 0.01602 0.01407 0.00709 0.27554 0.47670 0.05056 -0.01231 0.00651 0.00373 0.01047 0.27351 0.48357 0.10474 0.00321 0.00426 0.00923 0.00636 1.10432 0.88506 0.21420 0.21204 0.21022 0.73294 0.50821 0.51097 0.51109 0.48272 0.33290 0.28056 0.24438 0.14672 0.04131 -0.04613 -0.03493 0.01132 0.00912 0.01681 0.01670 0.00534 0.27369 0.49000 0.05745 -0.01991 0.00610 0.00477 0.01101 0.27270 0.47386 0.05092 0.02441 0.00445 0.01032 0.00663 0.27387 0.48944 0.05663 -0.01408 0.00542 0.01013 0.00627 0.27306 0.47931 0.05532 0.01340 0.00450 0.00974 0.00715 0.27416 0.48903 0.05544 -0.01645 0.01215 0.00484 0.00487 0.27345 0.48694 0.06701 0.02212 0.00445 0.00965 0.00696 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 H C C C C H C H H B H C H H H C H H H C N C C C H H C H H C H H H H H H 0.177411 -0.459259 0.056177 -0.445877 0.016926 0.154255 -0.052101 0.185762 0.134496 -0.011568 -0.188932 -0.596391 0.093171 0.102049 0.097554 -0.574947 0.129366 0.103017 0.111784 -0.645426 0.536440 -0.278141 0.085171 -0.300332 0.141020 0.134678 -0.583201 0.188805 0.115116 -0.395864 0.176880 0.156721 0.172333 0.157515 0.175953 0.129436 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 12 16 20 21 22 23 24 27 30 C C C C C B C C C N C C C C C -0.281848 0.210432 -0.260114 0.016926 0.082395 -0.200500 -0.303617 -0.230779 -0.645426 0.536440 -0.002443 0.389092 0.033269 -0.253353 -0.090475 -1.00000 251.367 -4.584 232.439 0.899 -1.097 169.419 218.342 0.600 212.234 0.988 -0.243 168.393 -48.1207 -19.5641 -0.0006 -0.0006 -0.0005 16.5334 68.0574 75.9663 89.0913 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 64.5213 72.0006 88.5876 121.7630 139.0951 182.5036 235.4131 248.0306 254.9842 283.6275 299.5233 303.4542 318.4143 343.1508 375.9099 416.0903 470.6044 488.8782 498.5011 513.4716 534.9813 577.5831 644.8442 684.9373 732.2021 740.7540 760.6021 777.1109 788.1540 795.7509 840.3876 855.7820 869.2641 879.5759 908.9717 927.5837 941.0399 953.9469 962.5056 987.5065 990.1262 1008.3210 1053.9245 1065.7181 1070.6209 1087.5459 1092.5416 1096.1104 1140.5483 1164.6317 1168.1766 1172.5039 1181.5417 1193.2459 1253.9227 1260.0232 1266.7012 1291.2740 1302.5892 1304.8483 1307.6456 1324.2750 1356.5975 1365.4825 1389.9692 1394.4645 1407.2375 1432.1931 1466.7044 1470.6685 1475.5877 1480.7539 1484.3598 1487.2854 1491.1251 1494.7707 1501.7425 1508.7469 1519.0376 1626.0786 1643.5634 2237.3027 2867.3176 2872.6576 2961.8152 2967.4436 3012.0958 3016.7004 3023.2133 3036.2392 3038.2938 3045.0083 3067.3477 3068.6370 3084.3509 3089.3099 3097.5679 3135.9243 3153.8498 3170.2330 3181.3195 3192.0197 3.0092 3.0660 3.3182 2.7643 3.3304 2.7731 2.5683 2.4089 1.3509 2.0729 2.0011 2.8950 1.3321 2.6230 2.5326 1.7967 3.1680 3.1298 2.5138 3.1963 2.3394 3.2908 3.5320 3.2439 1.2302 1.5350 1.9836 2.0341 2.5943 1.7699 1.4214 3.0785 1.3521 1.4196 1.5785 2.0622 2.1154 2.4679 1.6309 1.3267 1.3198 2.1101 2.6167 2.2500 2.0344 1.6112 1.5101 1.7444 1.6504 2.1616 2.3460 1.6728 1.1608 1.3342 1.8905 1.3164 1.9042 1.9516 1.2662 1.3823 1.4274 2.5372 1.3270 1.6041 1.5101 1.3709 1.3664 1.5901 1.0998 2.0473 1.0579 1.0904 1.0880 1.1114 1.0668 1.1262 1.1868 1.9908 1.0839 5.7094 5.6378 1.0789 1.0730 1.0713 1.0408 1.0378 1.0650 1.0965 1.0959 1.0620 1.0978 1.0631 1.0940 1.0948 1.1018 1.0895 1.1018 1.0888 1.0838 1.0889 1.0921 1.0964 0.0074 0.0094 0.0153 0.0241 0.0380 0.0544 0.0839 0.0873 0.0517 0.0982 0.1058 0.1571 0.0796 0.1820 0.2109 0.1833 0.4134 0.4407 0.3681 0.4965 0.3945 0.6468 0.8653 0.8966 0.3886 0.4962 0.6761 0.7237 0.9495 0.6603 0.5914 1.3284 0.6020 0.6471 0.7684 1.0454 1.1037 1.3232 0.8902 0.7623 0.7623 1.2640 1.7125 1.5056 1.3739 1.1228 1.0620 1.2348 1.2650 1.7275 1.8862 1.3549 0.9548 1.1193 1.7514 1.2314 1.8001 1.9172 1.2658 1.3866 1.4380 2.6216 1.4389 1.7622 1.7190 1.5707 1.5943 1.9217 1.3940 2.6089 1.3571 1.4087 1.4124 1.4484 1.3976 1.4826 1.5770 2.6699 1.4736 8.8946 8.9729 3.1818 5.1975 5.2088 5.3794 5.3845 5.6931 5.8792 5.9012 5.7682 5.9710 5.8076 6.0643 6.0742 6.1753 6.1265 6.2286 6.3084 6.3516 6.4480 6.5123 6.5820 0.5279 0.6089 1.7436 1.4243 3.8619 0.6570 2.5757 2.3919 0.2977 1.7398 0.1703 1.0021 0.2902 0.6396 0.3026 1.4632 1.7587 2.8166 4.1536 3.5252 4.0792 3.1669 1.0296 2.1555 33.8345 26.7162 11.0123 10.3375 12.3623 1.4366 1.5328 0.2612 3.8480 7.1206 4.8678 12.6176 4.6702 28.1886 2.5933 3.1297 1.2789 20.5267 18.2845 53.9134 25.7355 8.4820 16.4078 35.6882 45.2694 19.2201 42.1335 25.9100 9.0250 17.1477 117.7324 36.2341 10.2720 15.3534 3.4863 47.7201 5.8178 22.7914 2.4506 16.7431 0.7860 2.0470 0.4238 33.7693 8.2978 28.9277 0.7563 1.3660 12.4556 18.0265 3.1204 26.7036 16.7521 47.7526 2.1243 10.4391 33.0098 504.8419 47.1552 300.1064 124.5792 104.9425 58.5446 115.6279 127.4380 42.3731 128.1605 57.0705 134.1127 85.2186 44.5320 29.7928 66.2480 4.5216 1.7386 24.5613 81.0117 45.5050 0.00 0.03 -0.22 -0.00 0.01 -0.14 0.01 0.00 -0.09 -0.01 0.01 -0.07 0.01 -0.01 -0.00 0.02 0.01 -0.14 -0.01 -0.01 0.02 -0.02 0.01 -0.09 -0.03 -0.01 0.06 -0.00 0.01 0.04 0.03 -0.02 -0.01 -0.05 0.10 0.01 -0.06 0.11 0.05 -0.06 0.12 -0.10 -0.09 0.17 0.05 -0.01 -0.01 0.15 -0.01 -0.01 0.22 -0.00 0.05 0.16 -0.01 -0.09 0.15 0.00 -0.02 0.03 -0.00 -0.05 0.04 0.07 0.09 -0.02 -0.04 -0.12 0.15 0.06 0.09 -0.12 0.09 0.13 -0.08 0.12 0.15 0.08 -0.06 -0.13 0.04 -0.10 -0.25 0.20 0.01 -0.05 0.28 0.03 0.03 -0.04 0.12 0.19 -0.16 0.02 0.04 -0.22 -0.08 -0.18 0.11 -0.13 -0.21 -0.07 0.01 0.03 -0.14 0.10 0.09 0.06 -0.01 -0.04 -0.09 -0.01 -0.03 -0.04 -0.03 -0.01 -0.17 0.00 -0.04 0.17 -0.02 -0.00 -0.11 -0.04 -0.02 -0.30 0.01 -0.02 0.18 0.02 -0.05 0.30 0.03 -0.01 0.32 -0.02 0.01 -0.02 -0.12 -0.04 0.09 0.17 0.14 0.08 0.23 0.13 0.30 0.17 0.15 0.03 0.30 0.29 -0.02 -0.06 -0.01 -0.02 -0.08 0.00 0.08 -0.00 0.01 -0.08 -0.14 -0.07 -0.06 -0.01 0.00 0.02 -0.00 0.01 0.01 0.00 -0.04 0.01 -0.02 0.02 -0.03 0.00 -0.05 0.00 0.01 -0.05 0.04 -0.00 -0.06 -0.02 -0.03 0.02 -0.05 -0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.01 -0.02 -0.05 0.01 -0.10 0.00 0.00 -0.02 0.04 -0.03 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 -0.06 0.00 -0.04 -0.09 -0.01 0.05 -0.29 -0.01 0.03 -0.16 -0.00 0.02 -0.10 -0.03 0.02 -0.03 -0.00 -0.01 0.04 0.01 0.03 -0.19 -0.03 -0.00 0.11 -0.04 0.03 -0.06 -0.04 -0.01 0.18 0.04 -0.05 0.00 0.09 -0.08 -0.05 -0.08 -0.14 -0.06 -0.07 -0.17 -0.18 -0.12 -0.17 -0.04 -0.15 -0.19 0.01 0.11 -0.01 0.03 0.15 -0.04 0.02 0.10 0.03 0.06 0.14 0.00 0.05 -0.02 -0.02 0.11 -0.02 -0.03 0.13 0.02 -0.09 0.11 -0.01 0.05 -0.00 0.01 -0.01 0.04 0.00 -0.14 0.19 0.10 -0.14 0.07 -0.03 0.16 -0.08 -0.06 0.12 0.02 0.07 -0.01 -0.08 0.03 0.09 -0.10 0.06 -0.07 0.02 -0.06 0.05 0.10 -0.00 0.21 -0.17 -0.11 0.22 -0.02 0.01 0.18 -0.15 0.13 0.03 -0.18 -0.02 0.03 0.02 -0.03 0.01 0.02 -0.01 -0.00 0.08 -0.04 0.01 -0.08 -0.01 -0.02 0.06 0.00 0.00 0.13 -0.04 -0.01 -0.06 -0.05 0.02 -0.14 -0.06 -0.01 -0.11 0.00 -0.02 0.07 -0.10 0.04 0.18 0.18 -0.10 0.15 0.35 -0.21 0.28 0.04 -0.19 0.17 0.30 0.09 0.06 -0.02 -0.01 -0.14 -0.02 -0.01 -0.22 0.01 -0.11 -0.19 -0.06 0.11 -0.16 -0.03 -0.02 0.02 -0.03 -0.04 0.03 0.02 0.03 -0.00 -0.02 -0.04 0.05 0.01 0.07 -0.05 0.00 0.02 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.04 -0.06 -0.11 0.08 0.05 -0.03 0.10 0.03 0.11 -0.09 0.03 0.05 -0.06 -0.01 0.10 -0.01 -0.02 0.02 -0.02 -0.12 -0.00 -0.08 0.01 0.19 -0.17 0.15 0.11 -0.07 -0.01 0.05 0.21 -0.02 0.02 0.11 0.02 0.00 -0.01 -0.06 0.01 0.09 0.01 -0.05 -0.10 0.05 0.01 0.00 -0.07 -0.04 -0.03 -0.09 0.03 0.17 -0.09 -0.05 -0.04 0.07 -0.08 -0.06 0.08 -0.19 -0.09 0.06 0.04 -0.06 0.13 0.01 0.06 0.01 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