Gaussian 16 GINC-IRENE4793 PENASFRA no2_benzopiperidine_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 248.94639999999998 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14,30,31,32,33,34,35;11;12/E:(4,5)(8,9)(14,15)(16,17,18,19);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1;;/rA:35nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s31;s31;/rC:3.0209,3.598,-.2283;2.144,2.9646,-.1687;2.2875,1.5912,-.0482;.8715,3.5288,-.2159;1.1565,.7711,.0182;3.2822,1.1563,-.0209;-.2596,2.7246,-.1344;.7598,4.603,-.3125;-1.2479,3.1696,-.1641;1.2269,-.7681,.1678;.7839,-1.2326,1.6879;.1381,-.9837,1.3317;-.1176,1.3469,-.0155;-1.2305,.4527,.1097;-2.0161,.6644,1.3336;-2.0872,.4219,-1.0866;-3.0111,-.476,1.5135;-1.3263,.7203,2.1818;-2.553,1.628,1.293;-3.0887,-.7219,-.9847;-1.4435,.2907,-1.958;-2.622,1.379,-1.2021;-3.9224,-.5991,.2926;-3.5968,-.2981,2.4196;-2.461,-1.4097,1.6569;-3.7329,-.7121,-1.8682;-2.5459,-1.6709,-.9831;-4.5873,-1.4601,.3989;-4.5605,.2917,.2284;.4155,-1.7501,-.7493;2.6109,-1.407,.5103;-.1111,-2.734,-.2582;.4064,-1.4796,-1.9355;3.3754,-1.5138,-.428;2.8699,-1.7132,1.662; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_benzopiperidine_h2.log nprocshared=128 mem=30GB chk=no2_benzopiperidine_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 no2_benzopiperidine_h2 Add virtual bond connecting atoms H11 and B10 Dist= 3.12D+00. Add virtual bond connecting atoms H12 and B10 Dist= 3.04D+00. 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 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 1.0833 1.3861 1.3928 1.3986 1.086 1.3902 1.0843 1.5481 1.3986 1.0842 1.3901 1.65 1.6083 1.5697 1.5623 0.7783 1.4331 1.4697 1.4718 1.5241 1.0947 1.1039 1.5237 1.0913 1.1024 1.5285 1.0935 1.0931 1.5302 1.0934 1.0933 1.093 1.0976 1.2193 1.2167 1.2151 1.2195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 32 10 10 34 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 33 34 35 35 120.0218 120.0505 119.9276 120.0949 119.5877 120.3109 120.4675 119.8972 119.6347 123.4247 119.61 116.9444 120.1717 119.68 120.1483 110.8975 99.9299 122.8199 117.9119 102.9085 85.459 89.3719 112.7211 109.2783 120.2106 116.6418 123.131 113.4547 113.2052 111.636 109.8462 108.4072 110.7991 110.9845 109.8794 106.881 110.1187 107.9484 110.4521 110.5364 109.8723 107.8687 110.8055 109.0105 109.031 110.8304 109.634 107.45 110.7081 109.0541 108.9882 110.6549 109.8121 107.5506 110.387 110.3914 109.1457 110.4482 109.4558 106.937 119.5185 115.7522 124.6733 115.0893 119.8554 125.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 11 11 12 12 31 31 5 5 11 11 12 12 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 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 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 32 33 32 33 32 33 34 35 34 35 34 35 34 35 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.4898 -0.4079 0.3704 179.4522 -179.7252 0.002 0.4146 -179.8581 -179.3358 -1.0501 1.5891 179.8748 179.5377 -0.5096 -0.1903 179.7624 107.1135 133.4526 -130.8275 11.0082 -71.2146 -44.8755 50.8444 -167.3199 0.9549 -177.6066 179.3499 0.7885 -0.1792 178.2854 179.7735 -1.762 -139.3228 43.2716 -13.6422 168.9522 -37.8946 144.6997 76.0204 -101.3852 -78.6734 98.8228 170.0511 -12.4527 165.6439 -16.8599 67.9504 -114.5534 115.0931 -116.3495 -63.4224 65.135 -169.7173 -48.2929 68.6942 60.9245 -177.651 -60.664 169.7017 48.9466 -68.7658 -60.8092 178.4356 60.7232 -57.0187 -179.2452 63.7316 -176.8859 60.8876 -56.1356 65.1182 -57.1083 -174.1315 56.5126 178.486 -64.3697 175.7011 -62.3255 54.8188 -65.3645 56.6089 173.7532 53.7711 176.1674 -66.5713 174.9293 -62.6744 54.5869 -66.6211 55.7752 173.0364 -53.4534 -175.8164 66.7028 -174.4836 63.1535 -54.3273 66.939 -55.4239 -172.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00124 0.00384 0.00552 0.00638 0.00685 0.01173 0.01320 0.01696 0.01805 0.02072 0.02207 0.02213 0.02232 0.02238 0.02242 0.02290 0.02343 0.02832 0.03608 0.03875 0.04156 0.04473 0.04644 0.04905 0.04935 0.05092 0.05287 0.05658 0.05766 0.06087 0.06439 0.06737 0.07737 0.07973 0.08091 0.08177 0.08552 0.08711 0.09242 0.09293 0.09771 0.11976 0.12335 0.14546 0.15745 0.15976 0.16007 0.16018 0.16102 0.16834 0.17842 0.18365 0.20758 0.21371 0.21984 0.22395 0.22621 0.23230 0.24931 0.25585 0.26599 0.28468 0.28558 0.28642 0.28957 0.29498 0.30343 0.32945 0.33332 0.33537 0.33708 0.33979 0.34292 0.34401 0.34425 0.34437 0.34469 0.34746 0.35103 0.35232 0.35489 0.35591 0.35615 0.37155 0.39757 0.40741 0.43610 0.45169 0.46544 0.47077 0.47771 0.65703 0.80452 0.81301 0.87299 0.94185 0.97451 10.29664 -8.04237900e-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 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 2.04815 2.62411 2.62377 2.64350 2.04503 2.62224 2.04735 3.04730 2.64184 2.04664 2.62128 2.27561 4.45409 3.02856 2.99071 4.00058 2.79572 2.83781 2.83817 2.87246 2.05884 2.06493 2.87483 2.05903 2.06071 2.88820 2.06352 2.07089 2.88823 2.06349 2.06915 2.06283 2.07195 2.35194 2.27932 2.30482 2.31638 2.08921 2.09508 2.09886 2.12775 2.07680 2.07843 2.08689 2.10602 2.09026 2.14862 2.02319 2.11137 2.08738 2.07697 2.11883 1.99073 1.29456 1.85186 2.02765 1.85384 1.81099 1.26292 2.91319 1.92251 2.15161 2.05822 2.07317 1.95605 2.00260 1.95166 1.92300 1.86228 1.85983 1.95908 1.95710 1.89750 1.91351 1.86114 1.88441 1.95957 1.93690 1.90535 1.94522 1.88765 1.90189 1.93988 1.92103 1.86590 1.94229 1.88478 1.90419 1.93816 1.92519 1.86710 1.92800 1.92147 1.91186 1.92181 1.91150 1.86824 1.99947 2.15498 2.12465 2.07327 2.06615 2.13733 3.14026 0.02115 0.00807 -3.11104 3.12693 -0.00772 -0.02410 3.12444 -3.11310 0.02817 0.00599 -3.13593 -3.13752 0.00253 -0.00281 3.13724 2.45318 -2.94421 -1.79552 0.34746 -0.68807 0.19773 1.34641 -2.79380 -0.05111 3.11105 3.09016 -0.03086 0.03675 -3.12558 -3.10641 0.01444 -1.39849 1.64744 0.72609 -2.51116 -0.22799 2.81794 2.67659 -0.56066 -2.68605 0.57418 1.39762 -1.62534 1.14390 -1.87906 -0.58052 2.67971 1.66304 -2.36969 -1.45893 0.79153 -2.98758 -0.85654 1.16849 1.01875 -3.13340 -1.10837 3.00248 0.87704 -1.16857 -1.02806 3.12967 1.08407 -0.97159 -3.10900 1.15182 -3.04433 1.10145 -0.92092 1.09681 -1.04061 -3.06297 0.99426 3.12575 -1.13401 3.05959 -1.09211 0.93132 -1.08585 1.04563 3.06906 0.94761 3.07384 -1.15946 3.05469 -1.10225 0.94763 -1.16467 0.96157 3.01146 -0.96065 -3.08669 1.14662 -3.06092 1.09623 -0.95364 1.15539 -0.97065 -3.02052 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00007 -0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00012 -0.00003 0.00015 -0.00001 0.00003 -0.00001 0.00003 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00011 -0.00009 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00005 -0.00005 -0.00005 -0.00007 -0.00006 -0.00007 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 2.04815 2.62411 2.62376 2.64351 2.04503 2.62224 2.04735 3.04738 2.64186 2.04663 2.62129 2.27556 4.45477 3.02861 2.99060 4.00154 2.79567 2.83778 2.83822 2.87248 2.05884 2.06493 2.87483 2.05903 2.06073 2.88820 2.06352 2.07089 2.88822 2.06349 2.06915 2.06283 2.07195 2.35199 2.27929 2.30484 2.31639 2.08921 2.09509 2.09884 2.12777 2.07678 2.07843 2.08688 2.10602 2.09026 2.14850 2.02320 2.11149 2.08736 2.07701 2.11881 1.99083 1.29439 1.85178 2.02766 1.85371 1.81096 1.26279 2.91335 1.92266 2.15158 2.05826 2.07317 1.95610 2.00265 1.95159 1.92298 1.86230 1.85987 1.95905 1.95708 1.89750 1.91348 1.86117 1.88437 1.95962 1.93685 1.90539 1.94526 1.88766 1.90188 1.93988 1.92101 1.86590 1.94225 1.88479 1.90420 1.93818 1.92520 1.86708 1.92801 1.92146 1.91186 1.92181 1.91150 1.86824 1.99941 2.15504 2.12465 2.07320 2.06622 2.13732 3.14023 0.02110 0.00800 -3.11113 3.12695 -0.00769 -0.02404 3.12451 -3.11327 0.02817 0.00584 -3.13591 -3.13741 0.00255 -0.00270 3.13725 2.45334 -2.94403 -1.79552 0.34759 -0.68809 0.19773 1.34624 -2.79384 -0.05102 3.11112 3.09042 -0.03062 0.03665 -3.12566 -3.10661 0.01426 -1.39832 1.64765 0.72626 -2.51095 -0.22803 2.81794 2.67672 -0.56050 -2.68590 0.57429 1.39767 -1.62533 1.14430 -1.87870 -0.58036 2.67983 1.66247 -2.37028 -1.45952 0.79092 -2.98743 -0.85642 1.16864 1.01884 -3.13333 -1.10827 3.00225 0.87674 -1.16890 -1.02825 3.12943 1.08379 -0.97158 -3.10902 1.15182 -3.04431 1.10143 -0.92092 1.09684 -1.04059 -3.06295 0.99439 3.12588 -1.13388 3.05976 -1.09194 0.93149 -1.08563 1.04586 3.06929 0.94753 3.07377 -1.15954 3.05465 -1.10230 0.94758 -1.16473 0.96151 3.01139 -0.96064 -3.08666 1.14665 -3.06090 1.09625 -0.95362 1.15540 -0.97063 -3.02050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000021 0.001731 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.847438e-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 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 1.0838 1.3886 1.3884 1.3989 1.0822 1.3876 1.0834 1.6126 1.398 1.083 1.3871 1.2042 2.357 1.6026 1.5826 2.117 1.4794 1.5017 1.5019 1.52 1.0895 1.0927 1.5213 1.0896 1.0905 1.5284 1.092 1.0959 1.5284 1.092 1.0949 1.0916 1.0964 1.2446 1.2062 1.2197 1.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 32 10 10 34 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 33 34 35 35 119.7027 120.0394 120.2558 121.9109 118.9917 119.0851 119.5701 120.6659 119.7628 123.1071 115.9205 120.9724 119.5983 119.0018 121.3998 114.0607 74.1725 106.1038 116.176 106.2172 103.7624 72.36 166.9134 110.1517 123.2785 117.9272 118.7841 112.0734 114.7404 111.8221 110.1799 106.7008 106.5606 112.2469 112.1333 108.7187 109.6359 106.6354 107.9689 112.2754 110.9759 109.1687 111.4532 108.1545 108.9705 111.1471 110.0668 106.9084 111.2848 107.9897 109.102 111.0486 110.3051 106.9767 110.4664 110.0919 109.5414 110.1116 109.521 107.0421 114.5613 123.4713 121.7334 118.7897 118.3818 122.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 11 11 12 12 31 31 5 5 11 11 12 12 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 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 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 32 33 32 33 32 33 34 35 34 35 34 35 34 35 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 179.9236 1.2116 0.4625 -178.2494 179.1597 -0.4422 -1.3811 179.0171 -178.3676 1.6139 0.3432 -179.6754 -179.7667 0.145 -0.1612 179.7505 140.5568 -168.6905 -102.8757 19.9078 -39.4238 11.3289 77.1438 -160.0727 -2.9286 178.2501 177.0533 -1.768 2.1055 -179.0828 -177.9844 0.8273 -80.1276 94.3916 41.602 -143.8788 -13.063 161.4562 153.3574 -32.1235 -153.8991 32.8981 80.0776 -93.1252 65.5405 -107.6622 -33.2611 153.5362 95.2853 -135.7731 -83.5904 45.3512 -171.1757 -49.0762 66.9495 58.3698 -179.5306 -63.505 172.0296 50.2504 -66.9541 -58.9037 179.3171 62.1125 -55.6679 -178.1326 65.9946 -174.427 63.1082 -52.7646 62.8423 -59.6224 -175.4952 56.9671 179.0922 -64.9738 175.3017 -62.5732 53.3608 -62.2147 59.9104 175.8445 54.2939 176.1183 -66.432 175.0211 -63.1545 54.2952 -66.7305 55.094 172.5437 -55.0414 -176.8542 65.6966 -175.3779 62.8093 -54.6398 66.1988 -55.614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 35 35 35 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 0 248.94639999999998 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 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|32 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 O 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|34 O 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|35 O 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 0.27185 0.49236 0.01578 -0.05005 0.01093 0.00790 0.00559 1.10442 0.88467 0.23568 0.23577 0.16705 0.75729 0.52902 0.52878 0.42896 0.45463 0.20583 0.19698 0.35418 0.09582 -0.00759 -0.00837 0.01658 0.00418 0.00701 0.00794 0.01709 0.02234 1.10445 0.88465 0.23570 0.23506 0.16500 0.75919 0.53151 0.52553 0.42284 0.45768 0.25982 0.17121 0.33883 -0.02110 0.12984 -0.25063 0.03060 0.00442 0.00542 0.00941 0.02090 0.01933 1.10441 0.88469 0.23898 0.23132 0.16859 0.75614 0.53420 0.52219 0.43219 0.45161 0.15277 0.26850 0.35509 0.30333 -0.04013 0.14845 0.02106 0.00378 0.01116 0.00453 0.02167 0.01774 1.10446 0.88471 0.22844 0.23771 0.16486 0.75400 0.51705 0.54399 0.42461 0.44833 0.17610 0.28983 0.34373 0.05999 0.09675 -0.10676 0.02621 0.00415 0.01112 0.00642 0.01688 0.01761 0.27233 0.48019 0.02752 -0.03650 0.01381 0.00596 0.00565 1.10436 0.88465 0.23537 0.23326 0.17522 0.75127 0.52598 0.52183 0.44498 0.45532 0.24399 0.16140 0.36908 0.08504 0.15202 -0.14640 0.03263 0.00457 0.00503 0.01098 0.02076 0.01559 0.27187 0.49192 0.01428 -0.04620 0.00434 0.01429 0.00599 0.27202 0.49104 0.04581 -0.03069 0.01341 0.00609 0.00612 1.13204 0.85466 0.15993 0.17623 0.15076 0.62653 0.36808 0.40506 0.36099 0.09087 0.17184 0.08047 0.06018 0.09395 -0.02246 0.04917 0.02205 0.02295 0.02415 0.03572 0.03212 0.01916 0.26559 0.51367 0.15662 -0.04924 0.00435 0.00288 0.00460 0.25178 0.36308 0.03054 0.16943 0.00971 0.02689 0.00895 1.10449 0.88461 0.20766 0.22452 0.19512 0.75311 0.48746 0.51116 0.48505 0.42232 0.10148 0.13000 0.39420 -0.14673 -0.14923 0.17226 -0.08965 0.00663 0.01086 0.01102 0.02419 0.03356 1.09542 0.89592 0.25673 0.27457 0.25430 0.85952 0.59952 0.62719 0.59995 0.68113 0.40248 0.43662 0.38717 -0.48790 -0.09672 0.03382 -0.06235 0.00898 0.00916 0.00492 0.00646 0.00734 1.10448 0.88472 0.22342 0.22858 0.17470 0.74644 0.53213 0.54252 0.44045 0.49106 0.29323 0.30899 0.17076 -0.02467 0.03582 0.05744 0.00587 0.01863 0.02037 0.00688 0.01400 0.01189 1.10446 0.88479 0.19961 0.22742 0.20042 0.74505 0.48962 0.53885 0.48671 0.49344 0.21561 0.30867 0.26026 -0.13155 -0.03289 -0.02135 0.00252 0.01350 0.02354 0.00554 0.01504 0.01386 1.10428 0.88499 0.20961 0.21214 0.21920 0.73036 0.51093 0.51136 0.52133 0.49717 0.23788 0.28121 0.34402 0.02300 -0.03660 -0.02304 0.02266 0.01570 0.01125 0.00366 0.00980 0.01652 0.27245 0.45774 -0.01003 -0.00131 0.00968 0.00463 0.00701 0.27323 0.46484 0.00551 -0.01521 0.00546 0.01173 0.00313 1.10428 0.88498 0.21270 0.21289 0.21549 0.72985 0.51197 0.51291 0.51958 0.50383 0.29393 0.28575 0.27370 0.17331 0.02960 0.00794 -0.04817 0.01287 0.01455 0.00710 0.00800 0.01431 0.27230 0.46101 -0.02391 -0.03042 0.00533 0.00427 0.01113 0.27449 0.46786 0.02213 0.01118 0.00541 0.01181 0.00377 1.10430 0.88504 0.21227 0.22116 0.20523 0.72997 0.50975 0.52137 0.50723 0.49452 0.27571 0.37850 0.19293 0.33589 -0.03045 0.05382 -0.05705 0.01637 0.01393 0.00627 0.00506 0.01640 0.27127 0.47624 0.01176 -0.03553 0.00590 0.00468 0.01177 0.27123 0.47454 0.01761 0.00212 0.00584 0.01132 0.00430 0.27134 0.47762 0.01222 -0.02273 0.00895 0.00484 0.00863 0.27126 0.46956 0.01127 -0.00997 0.00599 0.01118 0.00449 0.27261 0.47886 0.01346 -0.02300 0.00822 0.00951 0.00447 0.27246 0.48266 0.03846 0.02424 0.00633 0.01040 0.00450 1.09584 0.89563 0.24449 0.22366 0.27316 0.92450 0.57036 0.52644 0.61973 0.56851 0.13046 0.36890 0.30328 0.22528 0.20430 0.05011 0.13077 0.02381 0.03577 0.00853 0.02627 0.03108 1.09581 0.89567 0.26225 0.24722 0.23478 0.91899 0.60340 0.57374 0.55175 0.57817 0.33423 0.16709 0.32719 0.25525 0.15800 0.16392 0.08221 0.01799 0.01145 0.03209 0.03329 0.03359 1.08465 0.90857 0.26306 0.31782 0.37095 1.02042 0.58042 0.66511 0.76268 0.92014 0.27730 0.55609 0.59136 -0.20370 -0.05273 -0.03306 -0.02393 0.00240 0.00417 0.00051 0.00616 0.00433 1.08466 0.90851 0.32716 0.29531 0.32699 1.03044 0.68947 0.62770 0.68707 0.92230 0.39843 0.46795 0.42608 -0.31064 -0.02172 -0.00230 0.00797 0.00343 0.00710 0.00270 0.00342 0.00406 1.08466 0.90855 0.35328 0.26691 0.32973 1.02826 0.73145 0.58520 0.68876 0.91369 0.53543 0.25945 0.52821 -0.26315 -0.00279 -0.02186 -0.01072 0.00250 0.00076 0.00454 0.00653 0.00525 1.08466 0.90857 0.33409 0.32962 0.28666 1.02690 0.69798 0.69286 0.61366 0.91137 0.49271 0.44089 0.41481 -0.21467 -0.00145 -0.03219 -0.00429 0.00367 0.00324 0.00526 0.00254 0.00433 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H N N O O O O 0.245646 -0.238255 -0.039642 -0.592259 -0.250183 0.231038 -0.286906 0.243518 0.196194 0.085552 0.101535 0.139625 0.225926 0.205762 -0.287712 -0.043111 -0.307429 0.259838 0.251318 -0.481358 0.300293 0.203336 -0.598225 0.253910 0.213043 0.239125 0.236225 0.235865 0.160949 -0.480872 -0.578053 -0.022713 0.113936 0.065350 -0.001263 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.374501 -0.365959 -0.360496 -0.352836 -0.343238 -0.000592 0.015993 0.028639 0.032084 0.035300 2.399609 2.397379 2.238865 1.490306 1.467567 2.328915 2.281197 0.344295 1.190755 1.442101 9.152266233529D+02 -12.8462 7.8779 0.1926 15.0706 -114.3756 -115.4648 -119.1413 14.6234 -9.2203 -5.6845 1.9516 0.8624 -2.8141 14.6234 -9.2203 -5.6845 -153.0683 45.0449 -12.6316 -39.0386 46.7243 -40.6128 -52.0066 0.9392 -8.1162 4.2833 -3615.8354 -1902.1074 -810.3597 244.1330 -171.5009 161.1718 3.4824 -67.6580 37.2667 -964.4919 -780.1758 -517.9539 32.9969 -34.9685 33.0606 0 -918.6551705 1.078E-9 1.954E-5 1.4509888,0.6411934,-2.0921822,10.8721729,-6.8550404,-4.2262943 C01 [X(C11H16B1N3O4)] -5.0540788 3.0994144 0.075779 -0.000000928 0.000001896 0.000015372 0.000002858 0.000004111 0.000013180 -0.000000418 0.000002323 0.000003229 0.000000435 0.000006002 0.000009007 -0.000021249 0.000020791 -0.000001922 -0.000001403 -0.000004954 0.000003036 0.000001194 -0.000005449 0.000014710 0.000000874 0.000004119 0.000018320 0.000004522 0.000000159 0.000003642 0.000100637 -0.000006670 0.000076913 0.000017025 -0.000009264 -0.000045015 -0.000000882 -0.000034192 0.000010258 -0.000021703 -0.000025754 -0.000003087 -0.000002478 0.000064796 0.000024297 0.000015389 -0.000001742 -0.000032764 -0.000022884 0.000009062 -0.000022999 -0.000006289 -0.000008762 -0.000003666 0.000003342 -0.000010239 0.000000478 -0.000001042 -0.000011238 0.000007693 0.000001565 0.000005847 -0.000003019 0.000003067 0.000010656 0.000001487 -0.000002769 0.000007308 0.000011415 -0.000000529 0.000000875 -0.000004413 -0.000001422 -0.000010912 -0.000003991 -0.000005248 0.000000589 -0.000008324 -0.000000079 0.000004734 -0.000006955 -0.000001940 0.000004338 -0.000008632 -0.000000724 -0.000002447 -0.000009288 -0.000000287 -0.000002169 0.000000478 0.000021314 -0.000003421 -0.000050608 -0.000050588 -0.000010389 0.000001297 -0.000038056 -0.000005443 -0.000004694 -0.000005070 0.000015070 0.000011400 -0.000003430 -0.000011961 -0.000020806 0.000017196 0.000002330 0.000003973 248.94639999999998 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14,30,31,32,33,34,35/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4,16.1,17.1,18.1,19.1/rA:35nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s31;s31;/rC:2.9434,3.55,-.4712;2.0783,2.9084,-.3504;2.2556,1.5576,-.0819;.7995,3.4393,-.4532;1.1723,.6883,.084;3.261,1.1711,.0222;-.3012,2.6058,-.3143;.6535,4.4952,-.6468;-1.2989,3.0188,-.3982;1.3441,-.8764,.4341;.5358,-1.2948,1.2225;-.9241,-.5914,-.1397;-.0959,1.2555,-.0719;-1.2725,.3677,.0549;-1.8493,.3896,1.4412;-2.3293,.5711,-.9927;-2.9098,-.6897,1.5851;-1.0169,.2443,2.129;-2.2583,1.3915,1.5926;-3.3824,-.5204,-.8753;-1.8209,.5526,-1.9563;-2.7698,1.5568,-.8392;-3.9994,-.5479,.5228;-3.3293,-.6226,2.5911;-2.4314,-1.6723,1.5042;-4.1437,-.3378,-1.6364;-2.9238,-1.4873,-1.1073;-4.7109,-1.372,.6029;-4.5602,.3786,.694;1.0861,-1.6692,-.9347;2.7345,-1.3037,1.0578;-.1143,-1.8219,-1.2257;1.9685,-2.0065,-1.6846;3.1197,-2.4506,.9039;3.3185,-.505,1.7814; Gaussian 16 GINC-IRENE4793 PENASFRA no2_benzopiperidine_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.94639999999998 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14,30,31,32,33,34,35/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4,16.1,17.1,18.1,19.1/rA:35nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s31;s31;/rC:2.9434,3.55,-.4712;2.0783,2.9084,-.3504;2.2556,1.5576,-.0819;.7995,3.4393,-.4532;1.1723,.6883,.0839;3.261,1.1711,.0222;-.3012,2.6058,-.3143;.6535,4.4952,-.6468;-1.2989,3.0188,-.3982;1.3441,-.8764,.4341;.5358,-1.2948,1.2225;-.9241,-.5914,-.1397;-.0959,1.2555,-.0719;-1.2725,.3677,.0549;-1.8493,.3896,1.4412;-2.3293,.5711,-.9927;-2.9098,-.6897,1.5851;-1.0169,.2443,2.129;-2.2583,1.3915,1.5926;-3.3824,-.5204,-.8753;-1.8209,.5526,-1.9563;-2.7698,1.5568,-.8392;-3.9994,-.5479,.5228;-3.3293,-.6226,2.5911;-2.4314,-1.6723,1.5042;-4.1437,-.3378,-1.6364;-2.9238,-1.4873,-1.1073;-4.7109,-1.372,.6029;-4.5602,.3786,.694;1.0861,-1.6692,-.9347;2.7345,-1.3037,1.0578;-.1143,-1.8219,-1.2257;1.9685,-2.0065,-1.6846;3.1197,-2.4506,.9039;3.3185,-.505,1.7814; no2_benzopiperidine_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 1.0838 1.3886 1.3884 1.3989 1.0822 1.3876 1.0834 1.6126 1.398 1.083 1.3871 1.2042 2.357 1.6026 1.5826 2.117 1.4794 1.5017 1.5019 1.52 1.0895 1.0927 1.5213 1.0896 1.0905 1.5284 1.092 1.0959 1.5284 1.092 1.0949 1.0916 1.0964 1.2446 1.2062 1.2197 1.2258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 32 10 10 34 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 33 34 35 35 119.7027 120.0394 120.2558 121.9109 118.9917 119.0851 119.5701 120.6659 119.7628 123.1071 115.9205 120.9724 119.5983 119.0018 121.3998 114.0607 74.1725 106.1038 116.176 106.2172 103.7624 72.36 166.9134 110.1517 123.2785 117.9272 118.7841 112.0734 114.7404 111.8221 110.1799 106.7008 106.5606 112.2469 112.1333 108.7187 109.6359 106.6354 107.9689 112.2754 110.9759 109.1687 111.4532 108.1545 108.9705 111.1471 110.0668 106.9084 111.2848 107.9897 109.102 111.0486 110.3051 106.9767 110.4664 110.0919 109.5414 110.1116 109.521 107.0421 114.5613 123.4713 121.7334 118.7897 118.3818 122.4597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 11 11 12 12 31 31 5 5 11 11 12 12 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 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 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 32 33 32 33 32 33 34 35 34 35 34 35 34 35 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 179.9236 1.2116 0.4625 -178.2494 179.1597 -0.4422 -1.3811 179.0171 -178.3676 1.6139 0.3432 -179.6754 -179.7667 0.145 -0.1612 179.7505 140.5568 -168.6905 -102.8757 19.9078 -39.4238 11.3289 77.1438 -160.0727 -2.9286 178.2501 177.0533 -1.768 2.1055 -179.0828 -177.9844 0.8273 -80.1276 94.3916 41.602 -143.8788 -13.063 161.4562 153.3574 -32.1235 -153.8991 32.8981 80.0776 -93.1252 65.5405 -107.6622 -33.2611 153.5362 95.2853 -135.7731 -83.5904 45.3512 -171.1757 -49.0762 66.9495 58.3698 -179.5306 -63.505 172.0296 50.2504 -66.9541 -58.9037 179.3171 62.1125 -55.6679 -178.1326 65.9946 -174.427 63.1082 -52.7646 62.8423 -59.6224 -175.4952 56.9671 179.0922 -64.9738 175.3017 -62.5732 53.3608 -62.2147 59.9104 175.8445 54.2939 176.1183 -66.432 175.0211 -63.1545 54.2952 -66.7305 55.094 172.5437 -55.0414 -176.8542 65.6966 -175.3779 62.8093 -54.6398 66.1988 -55.614 -173.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00131 0.00236 0.00459 0.00503 0.00523 0.00881 0.01133 0.01436 0.01585 0.01750 0.01808 0.01823 0.02021 0.02247 0.02520 0.02699 0.02777 0.02936 0.03414 0.03716 0.03825 0.03902 0.03966 0.03996 0.04231 0.04435 0.04509 0.04672 0.04798 0.04941 0.05407 0.05661 0.06369 0.06634 0.07020 0.07323 0.07543 0.07900 0.08285 0.08558 0.08642 0.10361 0.11201 0.11624 0.11977 0.12288 0.12859 0.13282 0.13454 0.14908 0.15736 0.16789 0.17817 0.18411 0.19021 0.19271 0.19543 0.19808 0.22443 0.22778 0.24454 0.25408 0.25641 0.25905 0.26217 0.26406 0.28596 0.29086 0.30222 0.32676 0.33160 0.33381 0.33624 0.34184 0.34299 0.34360 0.34496 0.34566 0.35051 0.35161 0.36178 0.36382 0.36558 0.36678 0.37770 0.39746 0.40319 0.43284 0.47270 0.48282 0.51699 0.53473 0.55975 0.57399 0.79881 0.82633 0.84511 7.86229 Angle between quadratic step and forces= 87.35 degrees. 1 2 3 0.00130689 0.00000310 0.00000000 0.00000300 0.00000035 0.00000035 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 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 2.04815 2.62411 2.62377 2.64350 2.04503 2.62224 2.04735 3.04730 2.64184 2.04664 2.62128 2.27561 4.45409 3.02856 2.99071 4.00058 2.79572 2.83781 2.83817 2.87246 2.05884 2.06493 2.87483 2.05903 2.06071 2.88820 2.06352 2.07089 2.88823 2.06349 2.06915 2.06283 2.07195 2.35194 2.27932 2.30482 2.31638 2.08921 2.09508 2.09886 2.12775 2.07680 2.07843 2.08689 2.10602 2.09026 2.14862 2.02319 2.11137 2.08738 2.07697 2.11883 1.99073 1.29456 1.85186 2.02765 1.85384 1.81099 1.26292 2.91319 1.92251 2.15161 2.05822 2.07317 1.95605 2.00260 1.95166 1.92300 1.86228 1.85983 1.95908 1.95710 1.89750 1.91351 1.86114 1.88441 1.95957 1.93690 1.90535 1.94522 1.88765 1.90189 1.93988 1.92103 1.86590 1.94229 1.88478 1.90419 1.93816 1.92519 1.86710 1.92800 1.92147 1.91186 1.92181 1.91150 1.86824 1.99947 2.15498 2.12465 2.07327 2.06615 2.13733 3.14026 0.02115 0.00807 -3.11104 3.12693 -0.00772 -0.02410 3.12444 -3.11310 0.02817 0.00599 -3.13593 -3.13752 0.00253 -0.00281 3.13724 2.45318 -2.94421 -1.79552 0.34746 -0.68807 0.19773 1.34641 -2.79380 -0.05111 3.11105 3.09016 -0.03086 0.03675 -3.12558 -3.10641 0.01444 -1.39849 1.64744 0.72609 -2.51116 -0.22799 2.81794 2.67659 -0.56066 -2.68605 0.57418 1.39762 -1.62534 1.14390 -1.87906 -0.58052 2.67971 1.66304 -2.36969 -1.45893 0.79153 -2.98758 -0.85654 1.16849 1.01875 -3.13340 -1.10837 3.00248 0.87704 -1.16857 -1.02806 3.12967 1.08407 -0.97159 -3.10900 1.15182 -3.04433 1.10145 -0.92092 1.09681 -1.04061 -3.06297 0.99426 3.12575 -1.13401 3.05959 -1.09211 0.93132 -1.08585 1.04563 3.06906 0.94761 3.07384 -1.15946 3.05469 -1.10225 0.94763 -1.16467 0.96157 3.01146 -0.96065 -3.08669 1.14662 -3.06092 1.09623 -0.95364 1.15539 -0.97065 -3.02052 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00007 -0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00012 -0.00003 0.00015 -0.00001 0.00003 -0.00001 0.00003 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00011 -0.00009 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.000000 2.146878 1.388439 2.408094 0.000000 3.411009 2.436955 1.398882 2.827687 0.000000 2.450259 2.134499 1.082184 3.380835 2.144709 0.000000 3.382858 2.398923 2.773050 1.387631 2.450843 3.854987 0.000000 2.483592 2.153131 3.393467 1.083413 3.911046 4.277500 2.142869 0.000000 4.276076 3.379321 3.856066 2.140807 3.430777 4.937943 1.083036 2.460379 0.000000 4.792782 3.934407 2.649807 4.439542 1.612564 2.834825 3.923402 5.522693 4.780237 0.000000 5.668997 4.745574 3.577048 5.028841 2.373577 3.866246 4.275159 6.085440 4.959773 1.204203 0.000000 5.676255 4.616078 3.838285 4.395030 2.466282 4.544018 3.262054 5.349809 3.638807 2.357004 2.117015 0.000000 3.829085 2.745345 2.370864 2.390829 1.398003 3.359322 1.387121 3.374581 2.159281 2.622038 2.928952 2.025312 0.000000 5.308332 4.224651 3.725866 3.739843 2.465860 4.604258 2.467608 4.608549 2.689677 2.922032 2.719739 1.038800 1.479432 0.000000 6.051083 4.998035 4.531441 4.461559 3.325814 5.360890 3.223367 5.242119 3.255580 3.579816 2.928060 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0.000000 6.158702 5.601532 4.217143 6.474285 3.783830 3.730129 6.225260 7.532057 7.150759 2.418978 2.848508 4.571462 5.002808 5.287237 5.748580 6.513018 6.318217 5.086686 6.645249 7.012021 6.450582 7.333760 7.378852 6.912127 5.637431 7.979647 6.441800 7.910209 8.187146 2.850729 1.219660 3.922943 2.867540 0.000000 4.653789 4.211190 2.975877 5.186165 2.985220 2.430433 5.212604 6.164478 6.203841 2.418981 2.946134 4.658138 4.265283 4.981945 5.255675 6.383678 6.234194 4.413387 5.893538 7.208362 6.442265 6.941641 7.425529 6.698000 5.873771 8.209434 6.948076 8.161572 8.002361 3.703514 1.225775 4.749847 4.011203 2.143566 0.000000 0.5023794 0.3091075 0.2410654 1 -918.655170491 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 9.32D+01 3.11D+00. AX will form 51 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 1.89D+01 1.37D+00. 105 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 3.82D-01 7.89D-02. 105 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 4.00D-03 9.48D-03. 105 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 4.49D-05 7.14D-04. 105 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 3.84D-07 5.10D-05. 105 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 2.82D-09 4.25D-06. 54 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 1.80D-11 3.50D-07. 3 vectors produced by pass 8 Test12= 3.21D-14 1.00D-09 XBig12= 1.16D-13 2.24D-08. 3 vectors produced by pass 9 Test12= 3.21D-14 1.00D-09 XBig12= 7.46D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 795 with 108 vectors. Isotropic polarizability for W= 0.000000 198.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.374501 -0.365959 -0.360496 -0.352836 -0.343238 -0.000592 0.015993 0.028639 0.032084 0.035300 2.399609 2.397379 2.238865 1.490306 1.467566 2.328915 2.281197 0.344295 1.190755 1.442101 9.152266233842D+02 PT70940.400S Tue Jun 6 17:38:04 2023 -14.63080 -14.56753 -10.36253 -10.36150 -10.36057 -10.31839 -10.31430 -10.31349 -10.31057 -10.30817 -10.30489 -10.30474 -10.30348 -6.86890 -1.33102 -1.31326 -1.15562 -1.14049 -1.13658 -0.98632 -0.94132 -0.90966 -0.87832 -0.86887 -0.81504 -0.80148 -0.77276 -0.75303 -0.74746 -0.72171 -0.70298 -0.66772 -0.65318 -0.63819 -0.62770 -0.61486 -0.61135 -0.60347 -0.59745 -0.59540 -0.58560 -0.58087 -0.55870 -0.55253 -0.54732 -0.53332 -0.52403 -0.51617 -0.50996 -0.48542 -0.47885 -0.47304 -0.45632 -0.44438 -0.43930 -0.43685 -0.41724 -0.40224 -0.39591 -0.38795 -0.37450 -0.36596 -0.36050 -0.35284 -0.34324 -0.00059 0.01599 0.02864 0.03208 0.03530 0.04072 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228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 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|32 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 O 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|34 O 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|35 O 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 0.27185 0.49236 0.01578 -0.05005 0.01093 0.00790 0.00559 1.10442 0.88467 0.23568 0.23577 0.16705 0.75729 0.52902 0.52878 0.42896 0.45463 0.20583 0.19698 0.35418 0.09582 -0.00759 -0.00837 0.01658 0.00418 0.00701 0.00794 0.01709 0.02234 1.10445 0.88465 0.23570 0.23506 0.16500 0.75919 0.53151 0.52553 0.42284 0.45768 0.25982 0.17121 0.33883 -0.02110 0.12984 -0.25063 0.03060 0.00442 0.00542 0.00941 0.02090 0.01933 1.10441 0.88469 0.23898 0.23132 0.16859 0.75614 0.53420 0.52219 0.43219 0.45161 0.15277 0.26850 0.35509 0.30333 -0.04013 0.14845 0.02106 0.00378 0.01116 0.00453 0.02167 0.01774 1.10446 0.88471 0.22844 0.23771 0.16486 0.75400 0.51705 0.54399 0.42461 0.44833 0.17610 0.28983 0.34373 0.05999 0.09675 -0.10676 0.02621 0.00415 0.01112 0.00642 0.01688 0.01761 0.27233 0.48019 0.02752 -0.03650 0.01381 0.00596 0.00565 1.10436 0.88465 0.23537 0.23326 0.17522 0.75127 0.52598 0.52183 0.44498 0.45532 0.24399 0.16140 0.36908 0.08504 0.15202 -0.14640 0.03263 0.00457 0.00503 0.01098 0.02076 0.01559 0.27187 0.49192 0.01428 -0.04620 0.00434 0.01429 0.00599 0.27202 0.49104 0.04581 -0.03069 0.01341 0.00609 0.00612 1.13204 0.85466 0.15993 0.17623 0.15076 0.62653 0.36808 0.40506 0.36099 0.09087 0.17184 0.08047 0.06018 0.09395 -0.02246 0.04917 0.02205 0.02295 0.02415 0.03572 0.03212 0.01916 0.26559 0.51367 0.15662 -0.04924 0.00435 0.00288 0.00460 0.25178 0.36308 0.03054 0.16943 0.00971 0.02689 0.00895 1.10449 0.88461 0.20766 0.22452 0.19512 0.75311 0.48746 0.51116 0.48505 0.42232 0.10148 0.13000 0.39420 -0.14673 -0.14923 0.17226 -0.08965 0.00663 0.01086 0.01102 0.02419 0.03356 1.09542 0.89592 0.25673 0.27457 0.25430 0.85952 0.59952 0.62719 0.59995 0.68113 0.40248 0.43662 0.38717 -0.48790 -0.09672 0.03382 -0.06235 0.00898 0.00916 0.00492 0.00646 0.00734 1.10448 0.88472 0.22342 0.22858 0.17470 0.74644 0.53213 0.54252 0.44045 0.49106 0.29323 0.30899 0.17076 -0.02467 0.03582 0.05744 0.00587 0.01863 0.02037 0.00688 0.01400 0.01189 1.10446 0.88479 0.19961 0.22742 0.20042 0.74505 0.48962 0.53885 0.48671 0.49344 0.21561 0.30867 0.26026 -0.13155 -0.03289 -0.02135 0.00252 0.01350 0.02354 0.00554 0.01504 0.01386 1.10428 0.88499 0.20961 0.21214 0.21920 0.73036 0.51093 0.51136 0.52133 0.49717 0.23788 0.28121 0.34402 0.02300 -0.03660 -0.02304 0.02266 0.01570 0.01125 0.00366 0.00980 0.01652 0.27245 0.45774 -0.01003 -0.00131 0.00968 0.00463 0.00701 0.27323 0.46484 0.00551 -0.01521 0.00546 0.01173 0.00313 1.10428 0.88498 0.21270 0.21289 0.21549 0.72985 0.51197 0.51291 0.51958 0.50383 0.29393 0.28575 0.27370 0.17331 0.02960 0.00794 -0.04817 0.01287 0.01455 0.00710 0.00800 0.01431 0.27230 0.46101 -0.02391 -0.03042 0.00533 0.00427 0.01113 0.27449 0.46786 0.02213 0.01118 0.00541 0.01181 0.00377 1.10430 0.88504 0.21227 0.22116 0.20523 0.72997 0.50975 0.52137 0.50723 0.49452 0.27571 0.37850 0.19293 0.33589 -0.03045 0.05382 -0.05705 0.01637 0.01393 0.00627 0.00506 0.01640 0.27127 0.47624 0.01176 -0.03553 0.00590 0.00468 0.01177 0.27123 0.47454 0.01761 0.00212 0.00584 0.01132 0.00430 0.27134 0.47762 0.01222 -0.02273 0.00895 0.00484 0.00863 0.27126 0.46956 0.01127 -0.00997 0.00599 0.01118 0.00449 0.27261 0.47886 0.01346 -0.02300 0.00822 0.00951 0.00447 0.27246 0.48266 0.03846 0.02424 0.00633 0.01040 0.00450 1.09584 0.89563 0.24449 0.22366 0.27316 0.92450 0.57036 0.52644 0.61973 0.56851 0.13046 0.36890 0.30328 0.22528 0.20430 0.05011 0.13077 0.02381 0.03577 0.00853 0.02627 0.03108 1.09581 0.89567 0.26225 0.24722 0.23478 0.91899 0.60340 0.57374 0.55175 0.57817 0.33423 0.16709 0.32719 0.25525 0.15800 0.16392 0.08221 0.01799 0.01145 0.03209 0.03329 0.03359 1.08465 0.90857 0.26306 0.31782 0.37095 1.02042 0.58042 0.66511 0.76268 0.92014 0.27730 0.55609 0.59136 -0.20370 -0.05273 -0.03306 -0.02393 0.00240 0.00417 0.00051 0.00616 0.00433 1.08466 0.90851 0.32716 0.29531 0.32699 1.03044 0.68947 0.62770 0.68707 0.92230 0.39843 0.46795 0.42608 -0.31064 -0.02172 -0.00230 0.00797 0.00343 0.00710 0.00270 0.00342 0.00406 1.08466 0.90855 0.35328 0.26691 0.32973 1.02826 0.73145 0.58520 0.68876 0.91369 0.53543 0.25945 0.52821 -0.26315 -0.00279 -0.02186 -0.01072 0.00250 0.00076 0.00454 0.00653 0.00525 1.08466 0.90857 0.33409 0.32962 0.28666 1.02690 0.69798 0.69286 0.61366 0.91137 0.49271 0.44089 0.41481 -0.21467 -0.00145 -0.03219 -0.00429 0.00367 0.00324 0.00526 0.00254 0.00433 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H N N O O O O 0.245646 -0.238255 -0.039642 -0.592259 -0.250183 0.231038 -0.286906 0.243518 0.196194 0.085552 0.101535 0.139625 0.225926 0.205762 -0.287712 -0.043111 -0.307429 0.259838 0.251318 -0.481358 0.300293 0.203336 -0.598225 0.253910 0.213043 0.239125 0.236225 0.235865 0.160949 -0.480872 -0.578053 -0.022713 0.113936 0.065350 -0.001263 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 30 31 32 33 34 35 C C C C C B C N C C C C C N N O O O O 0.007391 0.191396 -0.348742 -0.250183 -0.090711 0.187087 0.225926 0.345387 0.223443 0.460517 0.159524 -0.006008 -0.201411 -0.480872 -0.578053 -0.022713 0.113936 0.065350 -0.001263 -0.00000 229.431 4.370 214.941 -0.169 -1.470 151.165 218.437 -0.814 213.829 -1.640 4.491 156.486 -16.2202 -13.9921 -0.0007 -0.0005 -0.0004 2.6515 19.5851 29.7918 60.3084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8573 27.7431 60.1792 63.9962 84.0016 98.2318 116.2035 161.9252 181.9939 212.4458 225.3756 253.5849 262.5699 309.3484 316.5066 336.4760 374.2595 388.1962 457.0754 464.6999 487.8824 503.1719 522.0833 555.3142 598.1049 648.2144 665.4359 715.9464 766.1889 780.0530 792.4410 802.2960 821.2304 826.5750 855.8560 888.8535 896.1467 905.2402 923.2787 930.2459 949.9434 973.6511 989.6249 1030.9653 1037.3263 1057.9696 1067.4866 1070.4050 1087.4404 1108.8138 1115.0108 1156.4555 1169.0095 1183.8773 1200.0030 1208.5730 1239.5428 1243.7801 1294.3917 1309.1935 1315.7296 1337.2441 1348.0674 1364.8016 1399.8726 1402.4914 1405.3617 1413.2962 1421.4138 1462.4024 1485.3380 1491.8032 1493.1784 1494.9678 1498.1066 1501.5977 1511.3580 1523.1132 1571.3139 1585.3298 1633.9970 1648.6751 1690.3856 2528.8446 3043.5277 3055.1693 3064.2750 3088.2906 3096.8553 3116.0983 3119.8036 3123.8485 3160.7186 3163.0415 3183.6867 3198.5536 3209.3687 3221.3930 3231.8906 10.3243 4.3682 5.5856 7.2950 3.9106 4.5298 8.3056 5.0955 6.0937 3.9782 6.1060 2.1831 4.9818 3.8605 6.7845 2.9294 10.0053 2.2959 4.3665 3.1256 3.7251 3.8167 1.9424 3.4577 6.3766 4.7513 5.0852 3.7217 3.4549 1.8009 3.1861 3.6991 1.4826 3.7415 3.4322 1.6189 1.5071 5.8437 2.4445 2.1780 5.4370 1.4342 1.3903 1.3369 2.7280 1.8806 2.1252 1.7785 2.1769 2.1528 1.8607 1.0995 1.4930 1.9676 1.1990 2.1483 2.7862 1.5254 1.2993 1.3553 2.2466 1.6819 1.3740 1.2899 1.4562 1.4640 1.4270 2.4574 1.4608 1.7531 1.8669 1.3308 1.9252 1.2282 1.5147 1.1020 1.1112 2.1311 1.6000 6.8475 9.9351 4.8693 4.7831 1.0877 1.0697 1.0659 1.0646 1.0642 1.0622 1.0956 1.0987 1.1007 1.1050 1.1071 1.0829 1.0871 1.0915 1.0968 1.0948 0.0022 0.0020 0.0119 0.0176 0.0163 0.0258 0.0661 0.0787 0.1189 0.1058 0.1827 0.0827 0.2024 0.2177 0.4004 0.1954 0.8257 0.2038 0.5375 0.3977 0.5224 0.5693 0.3119 0.6282 1.3440 1.1763 1.3267 1.1240 1.1950 0.6456 1.1788 1.4029 0.5891 1.5061 1.4812 0.7536 0.7131 2.8214 1.2278 1.1104 2.8907 0.8011 0.8023 0.8372 1.7295 1.2402 1.4268 1.2006 1.5167 1.5594 1.3630 0.8664 1.2021 1.6248 1.0172 1.8488 2.5222 1.3903 1.2826 1.3687 2.2914 1.7720 1.4712 1.4156 1.6813 1.6966 1.6606 2.8920 1.7389 2.2089 2.4267 1.7450 2.5290 1.6173 2.0029 1.4640 1.4954 2.9128 2.3275 10.1396 15.6288 7.7981 8.0525 4.0982 5.8379 5.8619 5.8899 5.9801 6.0022 6.2678 6.3009 6.3286 6.5038 6.5257 6.4668 6.5529 6.6241 6.7057 6.7377 0.5236 0.6923 2.3710 1.0292 2.8704 0.8878 2.1340 5.4704 25.3924 3.0574 2.0537 2.6903 0.8526 2.5755 2.6919 4.0901 5.0621 0.7640 1.6039 2.0571 18.5233 17.8291 3.2298 10.6749 9.5100 1.3077 5.6845 68.1565 6.4782 38.1827 41.4409 11.3609 1.9896 10.0303 1.2470 15.0172 1.3530 6.4733 5.4279 7.1760 0.5712 5.9755 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