Gaussian 16 GINC-IRENE4536 PENASFRA me_benzopiperidine_prot 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:4.3,5.3,8.3,9.3,12.3,13.3,15.4/rA:36nHC3C3C3C3HC3HHBHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s10;s12;s12;s12;s10;s16;s16;s16;s5s7;s11s20;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;5.9321,.9333,.2311;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_prot.log nprocshared=128 mem=30GB chk=me_benzopiperidine_prot.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_prot 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 11 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 12 16 21 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 1.64 1.6274 1.0528 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 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 11 11 11 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 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 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 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 20 22 23 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 109.3891 112.3094 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 100.8894 106.0215 108.9847 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 20 20 3 3 10 10 4 4 9 9 5 5 5 16 16 16 5 5 5 12 12 12 5 5 5 7 7 7 11 11 11 20 20 20 23 23 23 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 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 20 20 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 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 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 12 16 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 17 18 19 17 18 19 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 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 -91.0816 34.0755 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 55.2585 176.1351 -63.6398 175.1536 -66.2893 54.568 -61.1984 57.3587 178.216 4.8602 118.0266 -111.5961 -175.2958 -62.1294 68.2478 -61.1526 60.6511 177.0156 -171.2189 -49.4152 66.9492 57.7657 179.5695 -64.0661 59.1066 -63.1812 -179.3054 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 33 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00268 0.00575 0.00591 0.00778 0.00984 0.01183 0.01593 0.01850 0.01878 0.01988 0.02131 0.02191 0.02212 0.02233 0.02246 0.02252 0.02509 0.02894 0.03963 0.04320 0.04413 0.04711 0.04859 0.04908 0.05015 0.05127 0.05567 0.05713 0.05749 0.05870 0.06355 0.06638 0.06836 0.07147 0.07804 0.08016 0.08139 0.08257 0.08356 0.08847 0.09193 0.11743 0.11934 0.12878 0.14103 0.14309 0.15246 0.15506 0.16000 0.16010 0.16063 0.16100 0.16169 0.16266 0.16968 0.18090 0.21005 0.21315 0.22005 0.22024 0.22677 0.23871 0.24277 0.25140 0.26798 0.28528 0.28935 0.29094 0.29488 0.31492 0.32276 0.33140 0.33347 0.33720 0.33854 0.33953 0.34025 0.34101 0.34281 0.34476 0.34520 0.34571 0.34615 0.34635 0.34766 0.35019 0.35198 0.35393 0.35407 0.35447 0.35546 0.35635 0.36865 0.40701 0.41410 0.42649 0.45592 0.46914 0.47587 0.47956 0.75554 -2.08567622e-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 2.04694 2.62212 2.62318 2.65384 2.04839 2.62418 2.04665 2.99282 2.64582 2.04720 2.61718 2.98794 2.95761 1.93074 2.08210 2.07004 2.06705 2.06639 2.08047 2.06337 2.79223 2.85438 2.85055 2.87375 2.05978 2.06199 2.87177 2.05965 2.06058 2.88759 2.06269 2.07214 2.88676 2.06270 2.07265 2.06168 2.07040 2.09448 2.09638 2.09224 2.13423 2.07345 2.07543 2.09135 2.10393 2.08787 2.05286 2.01742 2.21176 2.08642 2.07793 2.11883 2.14023 2.08261 2.05957 1.91246 2.04006 1.91813 1.89543 1.81512 1.86894 1.95990 1.86875 2.01109 1.83975 1.90847 1.86491 2.15267 2.07325 2.05645 1.84946 1.85250 1.83756 1.97293 1.98580 1.95168 1.92318 1.86066 1.86176 1.96377 1.95417 1.89515 1.91726 1.86198 1.86842 1.96687 1.94417 1.90079 1.95061 1.88105 1.91061 1.93928 1.91922 1.86045 1.94108 1.88300 1.91006 1.94148 1.92445 1.86154 1.92762 1.91906 1.91544 1.92152 1.91185 1.86740 -3.12535 0.00283 0.03005 -3.12496 -3.13609 -0.00296 -0.00832 3.12482 3.07029 -0.02351 -0.05788 3.13151 3.12324 -0.01795 -0.00997 3.13203 -2.56396 0.53474 0.52385 -2.66064 -0.00397 -3.10118 -3.09272 0.09325 0.02451 3.12212 -3.11667 -0.01906 -1.76213 0.40289 2.53680 1.42182 -2.69634 -0.56243 2.67436 -1.59758 0.47377 -0.50815 1.50309 -2.70874 -0.13998 1.88185 -2.15049 3.04353 -1.21782 1.03302 -0.99475 1.14109 -3.11961 -3.01478 -0.87894 1.14355 1.00014 3.13598 -1.12472 0.98576 -1.15120 3.09917 3.00329 0.86633 -1.16649 -1.01833 3.12790 1.09508 -0.96336 -3.09898 1.16727 -3.03720 1.11035 -0.90657 1.10570 -1.02993 -3.04685 0.99801 3.13168 -1.13252 3.07153 -1.07799 0.94099 -1.06920 1.06447 3.08346 0.95253 3.07656 -1.15704 3.05447 -1.10469 0.94489 -1.17315 0.95088 3.00046 -0.96873 -3.09130 1.14298 -3.06817 1.09244 -0.95645 1.15343 -0.96914 -3.01804 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00005 -0.00003 0.00008 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00006 -0.00008 -0.00005 -0.00002 0.00005 0.00005 0.00007 -0.00018 0.00004 0.00004 0.00005 -0.00002 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00002 0.00006 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00003 -0.00000 0.00008 -0.00004 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00003 0.00008 0.00003 0.00008 0.00009 0.00003 0.00004 -0.00002 0.00003 -0.00012 -0.00003 -0.00018 -0.00005 -0.00010 0.00001 -0.00004 0.00000 0.00005 -0.00006 -0.00001 -0.00021 -0.00025 -0.00028 -0.00007 -0.00011 -0.00014 0.00055 0.00052 0.00039 0.00041 0.00038 0.00025 -0.00013 -0.00013 -0.00010 -0.00018 -0.00018 -0.00014 0.00015 0.00019 0.00019 0.00017 0.00021 0.00020 0.00009 0.00013 0.00013 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00011 -0.00002 -0.00002 -0.00005 -0.00005 -0.00000 0.00003 -0.00011 -0.00006 -0.00003 -0.00005 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00007 -0.00008 -0.00000 -0.00006 -0.00007 0.00001 -0.00005 -0.00005 2.04694 2.62213 2.62316 2.65383 2.04839 2.62419 2.04665 2.99287 2.64584 2.04719 2.61718 2.98796 2.95757 1.93073 2.08212 2.07004 2.06704 2.06638 2.08049 2.06337 2.79222 2.85441 2.85054 2.87375 2.05975 2.06200 2.87181 2.05965 2.06058 2.88760 2.06270 2.07215 2.88676 2.06269 2.07265 2.06167 2.07041 2.09447 2.09639 2.09224 2.13426 2.07344 2.07541 2.09134 2.10393 2.08789 2.05281 2.01739 2.21184 2.08641 2.07795 2.11882 2.14019 2.08262 2.05960 1.91251 2.03998 1.91808 1.89541 1.81517 1.86900 1.95997 1.86857 2.01113 1.83979 1.90853 1.86489 2.15267 2.07324 2.05646 1.84943 1.85251 1.83752 1.97295 1.98587 1.95165 1.92320 1.86069 1.86178 1.96378 1.95412 1.89513 1.91723 1.86201 1.86844 1.96687 1.94416 1.90080 1.95054 1.88104 1.91065 1.93928 1.91930 1.86042 1.94110 1.88298 1.91008 1.94148 1.92444 1.86153 1.92764 1.91910 1.91539 1.92153 1.91184 1.86741 -3.12538 0.00279 0.03000 -3.12501 -3.13612 -0.00293 -0.00833 3.12486 3.07031 -0.02343 -0.05785 3.13159 3.12333 -0.01791 -0.00993 3.13201 -2.56393 0.53462 0.52382 -2.66081 -0.00402 -3.10128 -3.09271 0.09321 0.02451 3.12217 -3.11673 -0.01907 -1.76235 0.40264 2.53652 1.42175 -2.69645 -0.56257 2.67492 -1.59706 0.47416 -0.50773 1.50348 -2.70849 -0.14011 1.88172 -2.15059 3.04336 -1.21799 1.03288 -0.99460 1.14128 -3.11943 -3.01461 -0.87873 1.14375 1.00023 3.13611 -1.12459 0.98571 -1.15124 3.09909 3.00321 0.86625 -1.16660 -1.01835 3.12788 1.09503 -0.96341 -3.09898 1.16730 -3.03731 1.11029 -0.90661 1.10565 -1.02993 -3.04683 0.99802 3.13168 -1.13252 3.07154 -1.07798 0.94100 -1.06918 1.06448 3.08346 0.95254 3.07660 -1.15700 3.05442 -1.10470 0.94488 -1.17320 0.95087 3.00045 -0.96874 -3.09138 1.14291 -3.06817 1.09238 -0.95652 1.15344 -0.96919 -3.01809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000784 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026685e-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 11 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 12 16 21 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 30 33 34 35 36 1.0832 1.3876 1.3881 1.4044 1.084 1.3887 1.083 1.5837 1.4001 1.0833 1.385 1.5811 1.5651 1.0217 1.1018 1.0954 1.0938 1.0935 1.1009 1.0919 1.4776 1.5105 1.5084 1.5207 1.09 1.0912 1.5197 1.0899 1.0904 1.528 1.0915 1.0965 1.5276 1.0915 1.0968 1.091 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 11 11 11 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 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 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 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 20 22 23 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 36 120.0047 120.1138 119.8768 122.2823 118.8002 118.9132 119.8257 120.5463 119.6263 117.6205 115.5897 126.7246 119.5433 119.0567 121.4 122.6262 119.325 118.0049 109.5759 116.8866 109.9008 108.6004 103.9985 107.0826 112.2939 107.0715 115.227 105.41 109.3474 106.8516 123.339 118.7882 117.8261 105.9663 106.1406 105.2843 113.0407 113.7782 111.8228 110.1898 106.608 106.6711 112.5159 111.9657 108.5843 109.8508 106.6837 107.0523 112.6935 111.3929 108.907 111.7615 107.7762 109.4702 111.1128 109.9635 106.596 111.2156 107.8877 109.4384 111.2385 110.2631 106.6584 110.4447 109.954 109.7468 110.0953 109.541 106.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 3 3 10 10 4 4 9 9 5 5 5 16 16 16 5 5 5 12 12 12 5 5 5 7 7 7 11 11 11 20 20 20 23 23 23 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 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 20 20 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 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 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 12 16 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 17 18 19 17 18 19 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 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 -179.0694 0.1621 1.7215 -179.047 -179.6849 -0.1696 -0.4766 179.0387 175.9145 -1.3471 -3.3161 179.4223 178.9484 -1.0283 -0.5714 179.4519 -146.9038 30.6385 30.0145 -152.4432 -0.2272 -177.6844 -177.1998 5.343 1.4042 178.8843 -178.572 -1.092 -100.9627 23.0841 145.3481 81.4642 -154.489 -32.225 153.2297 -91.5347 27.145 -29.1146 86.1209 -155.1993 -8.0205 107.8222 -123.2142 174.3816 -69.7757 59.1878 -56.9951 65.3795 -178.7407 -172.7341 -50.3594 65.5204 57.3038 179.6784 -64.4417 56.4802 -65.9587 177.5696 172.0757 49.6368 -66.8349 -58.3458 179.2153 62.7436 -55.1962 -177.5587 66.8798 -174.0189 63.6186 -51.9429 63.3521 -59.0104 -174.5719 57.1819 179.4319 -64.8885 175.9854 -61.7645 53.915 -61.2604 60.9896 176.6692 54.576 176.274 -66.2938 175.0082 -63.2938 54.1384 -67.2163 54.4817 171.9139 -55.5042 -177.1187 65.4882 -175.7931 62.5924 -54.8007 66.0866 -55.5279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 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 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 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-0.02671 -0.01653 0.00576 0.00387 0.01118 0.27322 0.45986 0.00442 0.00346 0.00486 0.01141 0.00464 1.10429 0.88504 0.22032 0.21414 0.20485 0.72898 0.52085 0.51415 0.50601 0.50445 0.36494 0.28451 0.19718 0.35839 0.06876 -0.04251 -0.05816 0.01416 0.00936 0.01326 0.01624 0.00471 0.27034 0.47251 0.00054 -0.03668 0.00583 0.00494 0.01175 0.27136 0.47763 0.02359 -0.00110 0.00519 0.01129 0.00498 0.27036 0.47261 -0.00037 -0.02730 0.00535 0.00902 0.00815 0.27134 0.47537 0.02121 0.00610 0.00506 0.01105 0.00542 0.27201 0.47533 0.00362 -0.02556 0.01310 0.00470 0.00446 0.27182 0.47990 0.02702 0.02431 0.00460 0.01152 0.00521 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 0.258087 -0.376517 0.064875 -0.496368 -0.001840 0.267710 -0.106138 0.276090 0.228511 0.288486 0.194376 -0.854843 0.201064 0.191081 0.252420 -0.759235 0.178651 0.192721 0.172135 0.159497 0.044433 -0.305520 -0.231512 -0.268195 0.263743 0.261663 -0.358781 0.286748 0.238143 -0.633899 0.270771 0.207065 0.262173 0.204449 0.252337 0.175619 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.480937 -0.458742 -0.454870 -0.404827 -0.402309 -0.053464 -0.019250 -0.004619 0.005062 0.010574 1.346386 1.255124 1.393881 1.204217 1.133392 1.085994 1.275105 0.212500 0.203977 0.163857 5.846567116355D+02 26.1795 0.2144 0.8737 26.1950 78.3626 -72.9202 -84.8731 -2.6760 4.9648 -3.7069 104.8395 -46.4433 -58.3962 -2.6760 4.9648 -3.7069 -181.5912 -113.7530 -28.4723 -361.8765 -80.2111 30.1576 -396.5190 -45.9727 -18.3076 -10.7337 -7481.7523 -1665.1807 -493.0043 -711.0505 184.3865 -275.6879 67.0383 -105.8022 108.2680 -2457.8332 -2356.0969 -364.0662 8.1120 -89.2035 -134.2206 0 -587.4462127 5.758E-9 5.458E-6 77.9455762,-34.52942,-43.4161561,-1.9895574,3.6912159,-2.7559628 C01 [X(C13H21B1N1)] 0.9955641 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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:4.3,5.3,8.3,9.3,12.3,13.3,15.4/rA:36nHC3C3C3C3HC3HHBHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s10;s12;s12;s12;s10;s16;s16;s16;s5s7;s11s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s27;s27;s30;s30;/rC:.3094,.3871,.4298;1.3876,.2979,.3765;2.1621,1.4104,.0802;1.9983,-.9246,.6205;3.5614,1.3452,-.0199;1.668,2.3598,-.0919;3.3814,-1.0306,.5569;1.4053,-1.7964,.868;3.8543,-1.9829,.7649;4.328,2.6592,-.4603;5.9554,.8428,-.1568;5.6535,2.6245,-1.3216;6.5248,2.7768,-.6646;5.8263,1.7296,-1.9292;5.6799,3.4829,-1.9991;3.7327,4.0567,-.0836;4.5037,4.828,-.0031;3.0908,4.371,-.9209;3.1115,4.0712,.8143;4.1275,.0889,.2281;5.5983,-.0483,.193;6.2073,-.2363,1.5624;6.0891,-1.0853,-.7863;7.7247,-.1906,1.4727;5.8026,.554,2.1945;5.8493,-1.1973,1.935;7.6035,-1.0174,-.894;5.5906,-.8817,-1.7338;5.7599,-2.0565,-.4154;8.2639,-1.2099,.47;8.1233,-.3736,2.4722;8.0438,.8192,1.1883;7.9241,-1.7853,-1.6004;7.8958,-.0521,-1.3247;9.3463,-1.1072,.3802;8.0675,-2.2251,.8323; Gaussian 16 GINC-IRENE4536 PENASFRA me_benzopiperidine_prot 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:4.3,5.3,8.3,9.3,12.3,13.3,15.4/rA:36nHC3C3C3C3HC3HHBHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s10;s12;s12;s12;s10;s16;s16;s16;s5s7;s11s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s27;s27;s30;s30;/rC:.3094,.3871,.4298;1.3876,.2979,.3765;2.1621,1.4104,.0802;1.9983,-.9246,.6205;3.5614,1.3452,-.0199;1.668,2.3598,-.0919;3.3814,-1.0306,.5569;1.4053,-1.7964,.868;3.8543,-1.9829,.7649;4.328,2.6592,-.4603;5.9554,.8428,-.1568;5.6535,2.6245,-1.3216;6.5248,2.7768,-.6646;5.8263,1.7296,-1.9292;5.6799,3.4829,-1.9991;3.7327,4.0567,-.0836;4.5037,4.828,-.0031;3.0908,4.371,-.9209;3.1115,4.0712,.8143;4.1275,.0889,.2281;5.5983,-.0483,.193;6.2073,-.2363,1.5624;6.0891,-1.0853,-.7863;7.7247,-.1906,1.4727;5.8026,.5541,2.1945;5.8493,-1.1973,1.935;7.6035,-1.0174,-.894;5.5906,-.8817,-1.7338;5.7599,-2.0565,-.4154;8.2639,-1.2099,.47;8.1233,-.3736,2.4722;8.0438,.8192,1.1883;7.9241,-1.7853,-1.6004;7.8958,-.0521,-1.3247;9.3463,-1.1072,.3802;8.0675,-2.225,.8323; me_benzopiperidine_prot 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 11 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 12 16 21 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 30 33 34 35 36 1.0832 1.3876 1.3881 1.4044 1.084 1.3887 1.083 1.5837 1.4001 1.0833 1.385 1.5811 1.5651 1.0217 1.1018 1.0954 1.0938 1.0935 1.1009 1.0919 1.4776 1.5105 1.5084 1.5207 1.09 1.0912 1.5197 1.0899 1.0904 1.528 1.0915 1.0965 1.5276 1.0915 1.0968 1.091 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 11 11 11 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 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 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 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 20 22 23 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 36 120.0047 120.1138 119.8768 122.2823 118.8002 118.9132 119.8257 120.5463 119.6263 117.6205 115.5897 126.7246 119.5433 119.0567 121.4 122.6262 119.325 118.0049 109.5759 116.8866 109.9008 108.6004 103.9985 107.0826 112.2939 107.0715 115.227 105.41 109.3474 106.8516 123.339 118.7882 117.8261 105.9663 106.1406 105.2843 113.0407 113.7782 111.8228 110.1898 106.608 106.6711 112.5159 111.9657 108.5843 109.8508 106.6837 107.0523 112.6935 111.3929 108.907 111.7615 107.7762 109.4702 111.1128 109.9635 106.596 111.2156 107.8877 109.4384 111.2385 110.2631 106.6584 110.4447 109.954 109.7468 110.0953 109.541 106.9942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 3 3 10 10 4 4 9 9 5 5 5 16 16 16 5 5 5 12 12 12 5 5 5 7 7 7 11 11 11 20 20 20 23 23 23 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 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 20 20 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 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 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 12 16 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 17 18 19 17 18 19 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 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 -179.0694 0.1621 1.7215 -179.047 -179.6849 -0.1696 -0.4766 179.0387 175.9145 -1.3471 -3.3161 179.4223 178.9484 -1.0283 -0.5714 179.4519 -146.9038 30.6385 30.0145 -152.4432 -0.2272 -177.6844 -177.1998 5.343 1.4042 178.8843 -178.572 -1.092 -100.9627 23.0841 145.3481 81.4642 -154.489 -32.225 153.2297 -91.5347 27.145 -29.1146 86.1209 -155.1993 -8.0205 107.8222 -123.2142 174.3816 -69.7757 59.1878 -56.9951 65.3795 -178.7407 -172.7341 -50.3594 65.5204 57.3038 179.6784 -64.4417 56.4802 -65.9587 177.5696 172.0757 49.6368 -66.8349 -58.3458 179.2153 62.7436 -55.1962 -177.5587 66.8798 -174.0189 63.6186 -51.9429 63.3521 -59.0104 -174.5719 57.1819 179.4319 -64.8885 175.9854 -61.7645 53.915 -61.2604 60.9896 176.6692 54.576 176.274 -66.2938 175.0082 -63.2938 54.1384 -67.2163 54.4817 171.9139 -55.5042 -177.1187 65.4882 -175.7931 62.5924 -54.8007 66.0866 -55.5279 -172.921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00247 0.00441 0.00533 0.00661 0.00929 0.01184 0.01375 0.01560 0.01615 0.01757 0.01857 0.01960 0.02185 0.02414 0.02630 0.02812 0.02847 0.02980 0.03714 0.03847 0.03858 0.03986 0.04030 0.04137 0.04175 0.04332 0.04535 0.05106 0.05198 0.05253 0.05389 0.05435 0.05632 0.06351 0.06729 0.06927 0.07088 0.07396 0.07868 0.08162 0.08554 0.09822 0.10391 0.10491 0.10844 0.11034 0.11216 0.11427 0.11710 0.11777 0.12094 0.12381 0.12739 0.14472 0.15873 0.15915 0.18068 0.18389 0.18839 0.19442 0.19868 0.21449 0.22913 0.24927 0.25281 0.25485 0.26248 0.26667 0.27449 0.27957 0.28770 0.28956 0.30183 0.32611 0.32983 0.33093 0.33347 0.33468 0.33520 0.33688 0.34045 0.34200 0.34481 0.34529 0.34536 0.34595 0.34701 0.34760 0.35051 0.35253 0.36345 0.36466 0.36589 0.36700 0.39739 0.42851 0.43277 0.47319 0.48267 0.51854 0.72345 Angle between quadratic step and forces= 73.38 degrees. 1 2 0.00020882 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.04694 2.62212 2.62318 2.65384 2.04839 2.62418 2.04665 2.99282 2.64582 2.04720 2.61718 2.98794 2.95761 1.93074 2.08210 2.07004 2.06705 2.06639 2.08047 2.06337 2.79223 2.85438 2.85055 2.87375 2.05978 2.06199 2.87177 2.05965 2.06058 2.88759 2.06269 2.07214 2.88676 2.06270 2.07265 2.06168 2.07040 2.09448 2.09638 2.09224 2.13423 2.07345 2.07543 2.09135 2.10393 2.08787 2.05286 2.01742 2.21176 2.08642 2.07793 2.11883 2.14023 2.08261 2.05957 1.91246 2.04006 1.91813 1.89543 1.81512 1.86894 1.95990 1.86875 2.01109 1.83975 1.90847 1.86491 2.15267 2.07325 2.05645 1.84946 1.85250 1.83756 1.97293 1.98580 1.95168 1.92318 1.86066 1.86176 1.96377 1.95417 1.89515 1.91726 1.86198 1.86842 1.96687 1.94417 1.90079 1.95061 1.88105 1.91061 1.93928 1.91922 1.86045 1.94108 1.88300 1.91006 1.94148 1.92445 1.86154 1.92762 1.91906 1.91544 1.92152 1.91185 1.86740 -3.12535 0.00283 0.03005 -3.12496 -3.13609 -0.00296 -0.00832 3.12482 3.07029 -0.02351 -0.05788 3.13151 3.12324 -0.01795 -0.00997 3.13203 -2.56396 0.53474 0.52385 -2.66064 -0.00397 -3.10118 -3.09272 0.09325 0.02451 3.12212 -3.11667 -0.01906 -1.76213 0.40289 2.53680 1.42182 -2.69634 -0.56243 2.67436 -1.59758 0.47377 -0.50815 1.50309 -2.70874 -0.13998 1.88185 -2.15049 3.04353 -1.21782 1.03302 -0.99475 1.14109 -3.11961 -3.01478 -0.87894 1.14355 1.00014 3.13598 -1.12472 0.98576 -1.15120 3.09917 3.00329 0.86633 -1.16649 -1.01833 3.12790 1.09508 -0.96336 -3.09898 1.16727 -3.03720 1.11035 -0.90657 1.10570 -1.02993 -3.04685 0.99801 3.13168 -1.13252 3.07153 -1.07799 0.94099 -1.06920 1.06447 3.08346 0.95253 3.07656 -1.15704 3.05447 -1.10469 0.94489 -1.17315 0.95088 3.00046 -0.96873 -3.09130 1.14298 -3.06817 1.09244 -0.95645 1.15343 -0.96914 -3.01804 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 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0.00001 -0.00006 -0.00003 -0.00019 -0.00027 -0.00028 0.00000 -0.00007 -0.00009 0.00083 0.00083 0.00060 0.00065 0.00064 0.00042 -0.00009 -0.00012 -0.00006 -0.00011 -0.00015 -0.00009 0.00013 0.00018 0.00018 0.00018 0.00023 0.00023 0.00009 0.00014 0.00014 -0.00002 -0.00002 -0.00004 -0.00006 -0.00006 -0.00008 0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00004 -0.00012 -0.00005 -0.00002 -0.00006 0.00001 0.00004 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 0.00001 0.00006 0.00005 -0.00006 -0.00002 -0.00003 -0.00006 -0.00002 -0.00003 0.00000 -0.00006 -0.00006 0.00002 -0.00005 -0.00004 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00007 0.00004 -0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00008 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00011 -0.00010 -0.00003 -0.00007 0.00004 0.00006 0.00013 -0.00023 0.00002 0.00005 0.00008 -0.00006 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00006 -0.00001 0.00002 0.00003 0.00002 0.00002 -0.00006 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00008 -0.00001 0.00005 -0.00001 0.00009 -0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00003 0.00004 -0.00006 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00000 0.00003 0.00001 0.00004 0.00001 0.00003 0.00002 0.00004 0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00019 -0.00003 -0.00022 -0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00006 -0.00003 -0.00019 -0.00027 -0.00028 0.00000 -0.00007 -0.00009 0.00083 0.00083 0.00060 0.00065 0.00064 0.00042 -0.00009 -0.00012 -0.00006 -0.00011 -0.00015 -0.00009 0.00013 0.00018 0.00018 0.00018 0.00023 0.00023 0.00009 0.00014 0.00014 -0.00002 -0.00002 -0.00004 -0.00006 -0.00006 -0.00008 0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00004 -0.00012 -0.00005 -0.00002 -0.00006 0.00001 0.00004 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 0.00001 0.00006 0.00005 -0.00006 -0.00002 -0.00003 -0.00006 -0.00002 -0.00003 0.00000 -0.00006 -0.00006 0.00002 -0.00005 -0.00004 0.00004 -0.00003 -0.00002 2.04694 2.62214 2.62316 2.65383 2.04839 2.62419 2.04665 2.99289 2.64585 2.04719 2.61717 2.98798 2.95758 1.93073 2.08211 2.07004 2.06704 2.06637 2.08050 2.06337 2.79222 2.85441 2.85054 2.87375 2.05975 2.06200 2.87181 2.05966 2.06058 2.88760 2.06270 2.07215 2.88676 2.06270 2.07264 2.06167 2.07041 2.09447 2.09639 2.09224 2.13426 2.07343 2.07542 2.09134 2.10393 2.08788 2.05282 2.01739 2.21184 2.08641 2.07795 2.11883 2.14020 2.08260 2.05961 1.91257 2.03996 1.91810 1.89537 1.81516 1.86900 1.96003 1.86852 2.01111 1.83981 1.90855 1.86485 2.15268 2.07323 2.05646 1.84942 1.85249 1.83753 1.97295 1.98587 1.95166 1.92320 1.86069 1.86178 1.96379 1.95411 1.89513 1.91723 1.86201 1.86844 1.96687 1.94416 1.90078 1.95053 1.88104 1.91066 1.93927 1.91932 1.86041 1.94110 1.88298 1.91008 1.94146 1.92445 1.86153 1.92766 1.91910 1.91539 1.92152 1.91184 1.86740 -3.12537 0.00280 0.03001 -3.12500 -3.13609 -0.00293 -0.00831 3.12485 3.07030 -0.02348 -0.05786 3.13155 3.12329 -0.01793 -0.00994 3.13201 -2.56395 0.53455 0.52383 -2.66085 -0.00397 -3.10121 -3.09270 0.09325 0.02449 3.12213 -3.11673 -0.01909 -1.76232 0.40263 2.53652 1.42182 -2.69642 -0.56252 2.67520 -1.59675 0.47437 -0.50750 1.50374 -2.70832 -0.14007 1.88173 -2.15056 3.04342 -1.21796 1.03293 -0.99462 1.14127 -3.11943 -3.01460 -0.87871 1.14378 1.00023 3.13612 -1.12458 0.98574 -1.15122 3.09913 3.00323 0.86627 -1.16657 -1.01832 3.12791 1.09507 -0.96342 -3.09897 1.16731 -3.03732 1.11031 -0.90659 1.10564 -1.02991 -3.04681 0.99797 3.13162 -1.13259 3.07150 -1.07804 0.94094 -1.06924 1.06441 3.08339 0.95255 3.07662 -1.15700 3.05441 -1.10471 0.94486 -1.17321 0.95087 3.00044 -0.96873 -3.09137 1.14293 -3.06815 1.09239 -0.95649 1.15347 -0.96917 -3.01806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001248 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.340610e-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 11 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 12 16 21 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 30 33 34 35 36 1.0832 1.3876 1.3881 1.4044 1.084 1.3887 1.083 1.5837 1.4001 1.0833 1.385 1.5811 1.5651 1.0217 1.1018 1.0954 1.0938 1.0935 1.1009 1.0919 1.4776 1.5105 1.5084 1.5207 1.09 1.0912 1.5197 1.0899 1.0904 1.528 1.0915 1.0965 1.5276 1.0915 1.0968 1.091 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 10 13 13 14 10 10 10 17 17 18 5 5 7 11 11 11 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 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 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 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 7 21 21 20 22 23 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 36 120.0047 120.1138 119.8768 122.2823 118.8002 118.9132 119.8257 120.5463 119.6263 117.6205 115.5897 126.7246 119.5433 119.0567 121.4 122.6262 119.325 118.0049 109.5759 116.8866 109.9008 108.6004 103.9985 107.0826 112.2939 107.0715 115.227 105.41 109.3474 106.8516 123.339 118.7882 117.8261 105.9663 106.1406 105.2843 113.0407 113.7782 111.8228 110.1898 106.608 106.6711 112.5159 111.9657 108.5843 109.8508 106.6837 107.0523 112.6935 111.3929 108.907 111.7615 107.7762 109.4702 111.1128 109.9635 106.596 111.2156 107.8877 109.4384 111.2385 110.2631 106.6584 110.4447 109.954 109.7468 110.0953 109.541 106.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 3 3 10 10 4 4 9 9 5 5 5 16 16 16 5 5 5 12 12 12 5 5 5 7 7 7 11 11 11 20 20 20 23 23 23 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 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 20 20 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 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 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 12 16 12 16 7 21 7 21 5 21 5 21 13 14 15 13 14 15 17 18 19 17 18 19 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 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 -179.0694 0.1621 1.7215 -179.047 -179.6849 -0.1696 -0.4766 179.0387 175.9145 -1.3471 -3.3161 179.4223 178.9484 -1.0283 -0.5714 179.4519 -146.9038 30.6385 30.0145 -152.4432 -0.2272 -177.6844 -177.1998 5.343 1.4042 178.8843 -178.572 -1.092 -100.9627 23.0841 145.3481 81.4642 -154.489 -32.225 153.2297 -91.5347 27.145 -29.1146 86.1209 -155.1993 -8.0205 107.8222 -123.2142 174.3816 -69.7757 59.1878 -56.9951 65.3795 -178.7407 -172.7341 -50.3594 65.5204 57.3038 179.6784 -64.4417 56.4802 -65.9587 177.5696 172.0757 49.6368 -66.8349 -58.3458 179.2153 62.7436 -55.1962 -177.5587 66.8798 -174.0189 63.6186 -51.9429 63.3521 -59.0104 -174.5719 57.1819 179.4319 -64.8885 175.9854 -61.7645 53.915 -61.2604 60.9896 176.6692 54.576 176.274 -66.2938 175.0082 -63.2938 54.1384 -67.2163 54.4817 171.9139 -55.5042 -177.1187 65.4882 -175.7931 62.5924 -54.8007 66.0866 -55.5279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.083195 0.000000 2.145196 1.387565 0.000000 2.146856 1.388128 2.402328 0.000000 3.419831 2.445207 1.404353 2.829371 0.000000 2.451475 2.132955 1.083962 3.376958 2.149224 0.000000 3.385721 2.402649 2.770009 1.388654 2.451489 3.853795 0.000000 2.482031 2.151289 3.387829 1.083043 3.912399 4.273718 2.142029 0.000000 4.277235 3.381872 3.853177 2.141382 3.431902 4.936861 1.083329 2.458234 0.000000 4.701463 3.862858 2.557866 4.408985 1.583733 2.701991 3.942779 5.491723 4.824335 0.000000 5.694570 4.630908 3.842814 4.402980 2.449980 4.548238 3.262557 5.358987 3.639851 2.457551 0.000000 6.052546 5.147317 3.953390 5.452437 2.776410 4.179278 4.695945 6.510533 5.368369 1.581148 2.150013 0.000000 6.748259 5.798186 4.631920 5.986712 3.353642 4.908134 5.086172 7.033641 5.641743 2.209389 2.079018 1.101801 0.000000 6.148417 5.202669 4.191155 5.310307 2.987185 4.589509 4.447182 6.308927 4.992988 2.294886 1.986132 1.095419 1.784335 0.000000 6.657755 5.849042 4.581856 6.312096 3.602118 4.581870 5.673489 7.373185 6.391212 2.207697 3.231133 1.093833 1.730172 1.760784 0.000000 5.044684 4.454194 3.081645 5.321428 2.717663 2.672547 5.139547 6.370382 6.100127 1.565099 3.908305 2.696942 3.125958 3.633860 2.791061 0.000000 6.123809 5.511408 4.143636 6.305419 3.608042 3.760418 5.991385 7.364905 6.884736 2.223451 4.244141 2.813494 2.954649 3.880601 2.678913 1.093489 0.000000 5.043025 4.601539 3.260298 5.622526 3.191965 2.599292 5.607692 6.639138 6.617907 2.161774 4.608456 3.127034 3.794706 3.934002 2.941864 1.100938 1.745731 0.000000 4.644599 4.171477 2.918911 5.122019 2.886042 2.415304 5.115470 6.110914 6.099695 2.257973 4.410582 3.621722 3.938686 4.514414 3.854576 1.091886 1.782987 1.761035 0.000000 3.834958 2.751788 2.372980 2.390519 1.400106 3.362750 1.384955 3.372564 2.157569 2.668402 2.014363 3.340668 3.710606 3.198767 4.346242 3.999565 4.759608 4.553160 4.151447 0.000000 5.311978 4.228798 3.734673 3.729672 2.477112 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1.095611 2.473946 3.065069 2.476255 3.066595 1.757653 0.000000 0.8581273 0.4462158 0.3410092 1 -587.446212653 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 8.11D+01 3.35D+00. AX will form 105 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 7.24D+00 3.87D-01. 108 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.40D-01 6.60D-02. 108 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.23D-03 4.55D-03. 108 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 8.34D-06 3.06D-04. 108 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 5.19D-08 1.78D-05. 103 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.05D-10 1.41D-06. 22 vectors produced by pass 7 Test12= 2.31D-14 1.00D-09 XBig12= 1.52D-12 9.48D-08. 3 vectors produced by pass 8 Test12= 2.31D-14 1.00D-09 XBig12= 8.03D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 776 with 111 vectors. Isotropic polarizability for W= 0.000000 183.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.480937 -0.458742 -0.454870 -0.404827 -0.402309 -0.053464 -0.019250 -0.004619 0.005062 0.010574 1.346386 1.255124 1.393881 1.204217 1.133392 1.085994 1.275105 0.212500 0.203977 0.163857 5.846567118127D+02 PT48608.300S 2024-02-12T13:21:43.000 -10.36015 -10.35812 -10.35695 -10.35682 -10.35256 -10.35190 -10.34641 -10.32039 -10.29978 -6.91571 -1.19803 -1.03592 -0.98640 -0.95567 -0.92832 -0.91793 -0.87432 -0.85310 -0.83084 -0.81735 -0.79632 -0.77112 -0.75083 -0.70960 -0.68374 -0.65502 -0.65266 -0.62945 -0.61171 -0.60648 -0.59593 -0.59260 -0.58031 -0.57215 -0.56810 -0.56028 -0.55034 -0.53637 -0.52745 -0.52251 -0.51915 -0.51381 -0.50623 -0.48435 -0.48209 -0.48094 -0.45874 -0.45487 -0.40483 -0.40231 -0.05346 -0.01925 -0.00462 0.00506 0.01057 0.01257 0.02419 0.02577 0.02829 0.03037 0.03221 0.04027 0.04383 0.04585 0.04732 0.05421 0.05915 0.06207 0.06903 0.07119 0.07363 0.07704 0.08259 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-0.00199 -0.00205 -0.00141 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 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 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 0.27100 0.48827 0.00381 -0.04568 0.01500 0.00423 0.00529 1.10442 0.88466 0.23596 0.23575 0.16686 0.75837 0.53089 0.52942 0.42882 0.45959 0.24507 0.15767 0.33842 0.21066 0.06433 -0.04896 0.01655 0.00457 0.00482 0.00968 0.02212 0.01685 1.10447 0.88465 0.23548 0.23479 0.16309 0.76089 0.53030 0.52919 0.41797 0.46128 0.17322 0.27008 0.34084 -0.22953 -0.08264 0.03973 0.04167 0.00424 0.00982 0.00547 0.01878 0.02132 1.10444 0.88466 0.23580 0.23544 0.16529 0.76027 0.53057 0.53046 0.42489 0.45422 0.18411 0.23974 0.33653 0.21253 -0.01008 0.12540 0.02317 0.00394 0.00942 0.00660 0.01818 0.02078 1.10443 0.88475 0.23410 0.23074 0.16888 0.75284 0.53660 0.53296 0.43599 0.44572 0.20981 0.16762 0.36361 -0.01079 -0.03644 -0.05232 -0.02107 0.00391 0.00937 0.00654 0.01788 0.01672 0.27245 0.48061 0.01632 -0.06178 0.00630 0.01290 0.00550 1.10436 0.88464 0.23937 0.22882 0.17578 0.75239 0.53301 0.51539 0.44579 0.45459 0.19616 0.21365 0.35660 -0.07008 -0.00907 0.01854 0.00977 0.00460 0.01023 0.00589 0.01462 0.02106 0.27097 0.48706 -0.00206 -0.05663 0.00753 0.01123 0.00580 0.27118 0.48528 0.02788 -0.03836 0.00628 0.01300 0.00623 1.13283 0.85396 0.15582 0.21110 0.08357 0.66156 0.32958 0.44253 0.19842 0.35046 0.04837 0.04933 0.03507 0.05581 -0.06315 0.00767 0.04185 0.01324 0.01668 0.02316 0.03123 0.03242 0.26575 0.37657 0.01199 0.11020 0.00913 0.02168 0.01033 1.10421 0.88487 0.22319 0.21423 0.21430 0.71990 0.53095 0.50329 0.50934 0.56325 0.36358 0.41031 0.38575 0.15783 -0.04095 0.04421 0.03641 0.00048 0.00778 0.01145 0.00755 0.00289 0.26155 0.48194 0.01427 0.01639 0.01132 0.00531 0.00816 0.26901 0.48090 0.03144 0.00336 0.00622 0.00988 0.00811 0.26504 0.46550 0.00875 -0.01593 0.00605 0.00983 0.00834 1.10418 0.88493 0.21574 0.22672 0.21116 0.72173 0.51077 0.53622 0.50338 0.52982 0.37882 0.35168 0.36147 0.21876 0.00310 -0.02724 -0.00229 0.00617 0.01006 0.00193 0.00388 0.00822 0.26708 0.47636 0.03940 0.01439 0.00899 0.01014 0.00500 0.26100 0.47771 0.02006 0.02369 0.00813 0.00735 0.00935 0.26879 0.47325 0.05257 0.00925 0.00781 0.00582 0.01037 1.10451 0.88462 0.18177 0.24825 0.19592 0.75587 0.44931 0.54683 0.48519 0.41752 0.05299 0.21241 0.37377 0.02153 0.12092 -0.22622 -0.07156 0.00759 0.00893 0.01308 0.03487 0.02242 1.09543 0.89590 0.25681 0.26847 0.25885 0.86107 0.60238 0.61471 0.60762 0.67803 0.39566 0.42834 0.39607 -0.36498 -0.07525 0.02218 -0.02319 0.00789 0.00817 0.00708 0.00820 0.00610 1.10449 0.88475 0.21974 0.23360 0.17181 0.74771 0.52897 0.54913 0.43493 0.49559 0.23491 0.37387 0.16229 -0.00265 0.06674 0.04559 -0.01687 0.01546 0.01828 0.01218 0.01254 0.01247 1.10448 0.88476 0.22393 0.19882 0.20339 0.74611 0.53601 0.48562 0.49236 0.50421 0.24949 0.25256 0.27682 -0.04127 0.04891 -0.02182 0.01616 0.01053 0.01585 0.01623 0.01470 0.01365 1.10429 0.88500 0.20172 0.21725 0.22168 0.73012 0.49665 0.52172 0.52717 0.50087 0.19326 0.29790 0.35575 0.00810 -0.03084 -0.05817 0.03886 0.01439 0.00813 0.00816 0.01699 0.00918 0.27197 0.46713 -0.01708 -0.00669 0.00503 0.00920 0.00671 0.27278 0.45950 -0.00697 -0.00766 0.00474 0.01171 0.00424 1.10428 0.88500 0.20147 0.22226 0.21718 0.73033 0.49607 0.52630 0.52262 0.49898 0.18659 0.38479 0.27601 0.09533 -0.02300 0.05247 -0.07486 0.01081 0.01027 0.01426 0.01527 0.00635 0.27210 0.46358 -0.02671 -0.01653 0.00576 0.00387 0.01118 0.27322 0.45986 0.00442 0.00346 0.00486 0.01141 0.00464 1.10429 0.88504 0.22032 0.21414 0.20485 0.72898 0.52085 0.51415 0.50601 0.50445 0.36494 0.28451 0.19718 0.35839 0.06876 -0.04251 -0.05816 0.01416 0.00936 0.01326 0.01624 0.00471 0.27034 0.47251 0.00054 -0.03668 0.00583 0.00494 0.01175 0.27136 0.47763 0.02359 -0.00110 0.00519 0.01129 0.00498 0.27036 0.47261 -0.00037 -0.02730 0.00535 0.00902 0.00815 0.27134 0.47537 0.02121 0.00610 0.00506 0.01105 0.00542 0.27201 0.47533 0.00362 -0.02556 0.01310 0.00470 0.00446 0.27182 0.47990 0.02702 0.02431 0.00460 0.01152 0.00521 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 0.258087 -0.376517 0.064875 -0.496368 -0.001840 0.267710 -0.106138 0.276090 0.228511 0.288486 0.194376 -0.854843 0.201064 0.191081 0.252420 -0.759235 0.178651 0.192721 0.172135 0.159496 0.044433 -0.305520 -0.231512 -0.268195 0.263743 0.261663 -0.358781 0.286748 0.238143 -0.633899 0.270771 0.207065 0.262173 0.204449 0.252337 0.175619 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 -0.118429 0.332585 -0.220278 -0.001840 0.122372 0.288486 -0.210278 -0.215728 0.159496 0.238809 0.219886 0.293379 0.209641 0.107841 -0.205943 1.00000 213.541 -2.663 197.641 -7.932 -13.898 139.265 191.847 1.445 191.611 -4.904 -11.895 144.897 -36.1539 -16.5515 -0.0005 -0.0003 0.0002 16.3132 57.2807 83.0316 97.0955 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 50.7545 79.2574 96.7999 114.8610 126.4019 138.1560 190.8686 215.8450 245.0348 266.2134 278.5551 305.3610 323.5271 350.1491 382.2495 423.3377 457.6510 468.2667 487.9507 507.5192 550.2460 556.7293 642.7253 676.2022 716.3910 760.5532 786.7085 794.7241 816.4774 847.4637 852.3120 860.0387 890.1866 904.7069 918.9335 923.3198 933.4401 976.2205 1002.0502 1029.7062 1039.4885 1043.2557 1053.3032 1056.0037 1086.1169 1108.4566 1124.1283 1148.6791 1154.9703 1179.2707 1201.9997 1220.5130 1246.0580 1251.9045 1287.0460 1305.5268 1306.0480 1331.7064 1337.6690 1349.6491 1354.6832 1370.2870 1396.8873 1403.5262 1407.5181 1409.5464 1422.6082 1448.0013 1456.7750 1462.1775 1481.7864 1489.1115 1493.0645 1496.9983 1505.7914 1506.8294 1517.4841 1536.1938 1543.7344 1640.9818 1685.1128 3011.6974 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