Gaussian 16 GINC-IRENE5118 PENASFRA no2_benzopiperidine_hydride AS64L-G16RevC.02 22-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) optcyc=300 scfcyc=300 248.94639999999998 -1 1 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,13,29,30,31,32,33,34/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,16.1,17.1,18.1,19.1/rA:34nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s30;s30;/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;.6535,4.4953,-.6468;-1.2989,3.0188,-.3982;1.3441,-.8764,.434;.5358,-1.2948,1.2225;-.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,-1.4872,-1.1073;-4.7108,-1.372,.6029;-4.5602,.3785,.694;1.0861,-1.6692,-.9347;2.7345,-1.3036,1.0578;-.1143,-1.8219,-1.2257;1.9685,-2.0065,-1.6846;3.1197,-2.4506,.9039;3.3185,-.505,1.7814; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_benzopiperidine_hydride.log nprocshared=128 mem=30GB chk=no2_benzopiperidine_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=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_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 30 30 2 3 4 5 6 7 8 10 12 9 12 11 29 30 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 1.0838 1.3886 1.3884 1.3989 1.0822 1.3876 1.0834 1.6126 1.398 1.083 1.3871 1.2042 1.6026 1.5826 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 29 5 5 7 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 31 10 10 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 11 29 30 29 30 30 7 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 32 33 34 34 119.7027 120.0394 120.2558 121.9109 118.9918 119.085 119.5701 120.6658 119.7629 123.1071 115.9205 120.9724 119.5983 119.0018 121.3998 114.0607 106.1038 116.176 106.2171 103.7624 110.1517 123.2784 117.9272 118.7841 112.0734 114.7403 111.822 110.1799 106.7007 106.5606 112.2469 112.1333 108.7187 109.6359 106.6354 107.9689 112.2754 110.9759 109.1688 111.4532 108.1544 108.9705 111.1471 110.0668 106.9084 111.2849 107.9897 109.102 111.0486 110.3051 106.9767 110.4664 110.0919 109.5414 110.1116 109.5209 107.0422 114.5614 123.4713 121.7334 118.7898 118.3817 122.4597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 12 12 12 3 3 10 10 4 4 9 9 5 5 11 11 30 30 5 5 11 11 29 29 5 5 7 7 12 12 12 15 15 15 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 11 29 30 11 29 30 7 13 7 13 5 13 5 13 31 32 31 32 31 32 33 34 33 34 33 34 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 179.9235 1.2117 0.4625 -178.2494 179.1597 -0.4422 -1.381 179.0171 -178.3675 1.6139 0.3432 -179.6754 -179.7667 0.145 -0.1612 179.7505 140.5568 -102.8757 19.9078 -39.4237 77.1438 -160.0727 -2.9286 178.2502 177.0532 -1.768 2.1056 -179.0828 -177.9844 0.8273 -80.1276 94.3916 41.602 -143.8788 153.3574 -32.1235 -153.8991 32.8982 80.0775 -93.1252 -33.2611 153.5362 95.2853 -135.7731 -83.5903 45.3513 -171.1757 -49.0762 66.9494 58.3699 -179.5306 -63.505 172.0296 50.2504 -66.9542 -58.9037 179.3171 62.1125 -55.6679 -178.1326 65.9945 -174.4271 63.1082 -52.7646 62.8423 -59.6224 -175.4952 56.9671 179.0922 -64.9737 175.3017 -62.5732 53.3609 -62.2146 59.9104 175.8445 54.2939 176.1183 -66.432 175.021 -63.1545 54.2952 -66.7305 55.094 172.5437 -55.0414 -176.8542 65.6966 -175.3779 62.8093 -54.6399 66.1988 -55.614 -173.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 148 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00517 0.00575 0.00609 0.00767 0.00950 0.01194 0.01341 0.01824 0.02124 0.02169 0.02206 0.02236 0.02256 0.02260 0.02304 0.02946 0.03508 0.03831 0.04073 0.04552 0.04623 0.04943 0.05088 0.05341 0.05523 0.05605 0.05817 0.06016 0.06220 0.06585 0.06756 0.07178 0.07971 0.07994 0.08117 0.08349 0.08710 0.09107 0.09329 0.11995 0.12355 0.13171 0.15451 0.15636 0.15960 0.15985 0.16059 0.16372 0.17244 0.17976 0.20470 0.21645 0.21742 0.22036 0.22428 0.23042 0.23468 0.24103 0.24418 0.25685 0.26511 0.28575 0.28704 0.28854 0.29634 0.30275 0.31009 0.33013 0.33512 0.34088 0.34177 0.34335 0.34470 0.34565 0.34624 0.34643 0.34670 0.34859 0.35095 0.35517 0.35585 0.35700 0.35834 0.37936 0.41058 0.43167 0.45933 0.46959 0.47083 0.48461 0.61584 0.75946 0.85098 0.90637 0.93376 -3.17955012e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05001 2.62850 2.62087 2.64036 2.05139 2.62595 2.05139 3.03688 2.67036 2.04811 2.64561 2.26158 3.02912 3.04254 2.67875 2.75937 2.74220 2.87848 2.05622 2.09415 2.88676 2.06484 2.09522 2.88820 2.06821 2.06994 2.88864 2.06929 2.06978 2.06802 2.07576 2.31491 2.31789 2.31340 2.31921 2.09902 2.10546 2.07865 2.14263 2.07221 2.06807 2.08983 2.10442 2.08886 2.09411 2.04914 2.13873 2.07700 2.11449 2.09164 2.02333 1.89385 1.98379 1.88056 1.82720 1.84461 2.09123 2.09163 2.10030 2.00814 2.05427 1.95144 1.93185 1.90797 1.91601 1.93312 1.91101 1.86262 1.92166 1.89742 1.95234 1.91919 1.89700 1.87568 1.93026 1.91070 1.89059 1.93260 1.91972 1.87877 1.93817 1.90772 1.89340 1.93071 1.91439 1.87809 1.92619 1.93382 1.90374 1.92941 1.90399 1.86532 2.06262 2.09539 2.12268 2.06740 2.09065 2.12096 -3.13009 -0.01429 0.00028 3.11608 -3.13446 -0.00515 0.01840 -3.13548 3.06718 -0.02285 -0.04868 -3.13870 3.11541 -0.01396 -0.01401 3.13981 -2.91379 -0.79590 1.25067 0.17350 2.29139 -1.94522 0.02691 -3.12103 -3.06170 0.07355 -0.00929 3.13867 -3.13856 0.00941 -1.65472 1.41226 0.54874 -2.66747 2.49475 -0.72145 -2.86143 0.37662 1.19692 -1.84822 -0.78645 2.45160 1.21960 -2.70517 -1.92837 0.43004 -2.81580 -0.68184 1.35577 1.06382 -3.08541 -1.04779 2.84176 0.73832 -1.33018 -1.05912 3.12062 1.05213 -0.98025 -3.11434 1.12478 -3.09944 1.04966 -0.99440 1.13432 -0.99976 -3.04383 0.98521 3.12011 -1.11988 3.07550 -1.07279 0.97041 -1.15888 0.97602 3.01922 0.91513 3.05810 -1.17637 3.03633 -1.10388 0.94484 -1.17245 0.97052 3.01924 -0.92063 -3.06618 1.17072 -3.04214 1.09550 -0.95079 1.17201 -0.97354 -3.01983 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 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 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00007 -0.00009 -0.00010 -0.00008 -0.00008 -0.00008 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 2.05001 2.62850 2.62089 2.64037 2.05139 2.62595 2.05139 3.03686 2.67034 2.04811 2.64561 2.26157 3.02911 3.04264 2.67872 2.75932 2.74218 2.87848 2.05623 2.09416 2.88677 2.06484 2.09521 2.88821 2.06820 2.06995 2.88865 2.06929 2.06978 2.06803 2.07576 2.31489 2.31790 2.31339 2.31922 2.09901 2.10545 2.07867 2.14260 2.07222 2.06808 2.08983 2.10442 2.08887 2.09416 2.04914 2.13868 2.07705 2.11447 2.09160 2.02338 1.89390 1.98381 1.88058 1.82717 1.84448 2.09126 2.09160 2.10031 2.00816 2.05428 1.95146 1.93181 1.90799 1.91605 1.93314 1.91099 1.86260 1.92164 1.89742 1.95235 1.91920 1.89701 1.87568 1.93022 1.91070 1.89060 1.93260 1.91973 1.87878 1.93818 1.90774 1.89339 1.93069 1.91438 1.87809 1.92622 1.93382 1.90374 1.92940 1.90398 1.86532 2.06261 2.09541 2.12268 2.06738 2.09071 2.12094 -3.13007 -0.01426 0.00029 3.11610 -3.13446 -0.00514 0.01841 -3.13546 3.06727 -0.02288 -0.04859 -3.13875 3.11544 -0.01396 -0.01399 3.13981 -2.91371 -0.79572 1.25074 0.17371 2.29171 -1.94502 0.02696 -3.12109 -3.06179 0.07335 -0.00933 3.13876 -3.13862 0.00946 -1.65501 1.41207 0.54855 -2.66755 2.49448 -0.72162 -2.86172 0.37616 1.19656 -1.84874 -0.78676 2.45112 1.21968 -2.70502 -1.92840 0.43009 -2.81561 -0.68165 1.35597 1.06394 -3.08528 -1.04766 2.84165 0.73821 -1.33029 -1.05915 3.12060 1.05210 -0.98033 -3.11439 1.12470 -3.09952 1.04960 -0.99449 1.13427 -0.99979 -3.04388 0.98513 3.12003 -1.11995 3.07540 -1.07288 0.97032 -1.15896 0.97594 3.01915 0.91514 3.05811 -1.17636 3.03632 -1.10389 0.94482 -1.17244 0.97054 3.01925 -0.92058 -3.06613 1.17078 -3.04210 1.09553 -0.95075 1.17205 -0.97350 -3.01978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001267 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.519313e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 30 30 2 3 4 5 6 7 8 10 12 9 12 11 29 30 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 1.0848 1.3909 1.3869 1.3972 1.0855 1.3896 1.0855 1.607 1.4131 1.0838 1.4 1.1968 1.6029 1.61 1.4175 1.4602 1.4511 1.5232 1.0881 1.1082 1.5276 1.0927 1.1087 1.5284 1.0944 1.0954 1.5286 1.095 1.0953 1.0944 1.0984 1.225 1.2266 1.2242 1.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 29 5 5 7 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 31 10 10 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 11 29 30 29 30 30 7 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 32 33 34 34 120.2652 120.6339 119.0977 122.7634 118.7289 118.4917 119.7387 120.5745 119.6831 119.9835 117.4071 122.5399 119.0032 121.1513 119.8419 115.9283 108.5096 113.6627 107.7482 104.6909 105.6884 119.8188 119.8418 120.3384 115.0577 117.7008 111.8091 110.6868 109.3187 109.7791 110.7599 109.4927 106.7204 110.1029 108.7144 111.8608 109.9614 108.69 107.4685 110.5959 109.4748 108.3229 110.7299 109.9919 107.6456 111.049 109.3045 108.4836 110.6215 109.6862 107.6066 110.3626 110.7999 109.0765 110.5473 109.0904 106.8752 118.1794 120.0572 121.6204 118.4534 119.7857 121.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 12 12 12 3 3 10 10 4 4 9 9 5 5 11 11 30 30 5 5 11 11 29 29 5 5 7 7 12 12 12 15 15 15 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 11 29 30 11 29 30 7 13 7 13 5 13 5 13 31 32 31 32 31 32 33 34 33 34 33 34 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 -179.3408 -0.8187 0.016 178.538 -179.5912 -0.2953 1.0545 -179.6496 175.7364 -1.3091 -2.789 -179.8345 178.4996 -0.7999 -0.8026 179.8978 -166.9479 -45.6017 71.6584 9.9406 131.2868 -111.4531 1.5418 -178.8216 -175.4224 4.2141 -0.5325 179.8327 -179.8263 0.539 -94.8086 80.9163 31.4402 -152.8349 142.9388 -41.3363 -163.9478 21.5788 68.5784 -105.895 -45.0603 140.4663 69.8779 -154.995 -110.4874 24.6397 -161.3333 -39.0666 77.6802 60.9526 -176.7807 -60.034 162.821 42.3025 -76.2137 -60.6829 178.7986 60.2824 -56.1644 -178.4384 64.4451 -177.5847 60.1413 -56.9752 64.9917 -57.2822 -174.3987 56.4482 178.769 -64.1646 176.213 -61.4662 55.6003 -66.3989 55.922 172.9884 52.433 175.2163 -67.4008 173.969 -63.2477 54.1352 -67.1767 55.6066 172.9895 -52.7483 -175.6792 67.0771 -174.3017 62.7674 -54.4763 67.1511 -55.7798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 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 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 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 7 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 8 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. 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 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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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|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 0.27305 0.49851 0.04393 -0.03656 0.01122 0.00700 0.00641 1.10437 0.88472 0.23176 0.23261 0.17720 0.75115 0.52009 0.52302 0.44731 0.44698 0.20991 0.20101 0.37153 0.15622 0.07379 0.03874 0.03470 0.00462 0.00716 0.00837 0.01714 0.02131 1.10444 0.88466 0.23479 0.23283 0.16863 0.75692 0.52767 0.52107 0.42746 0.45132 0.26216 0.19600 0.35046 -0.18125 -0.02050 0.07543 0.09422 0.00517 0.00584 0.00999 0.01971 0.01967 1.10441 0.88470 0.24066 0.22523 0.17270 0.75499 0.53598 0.51121 0.43677 0.44097 0.15646 0.26487 0.36484 0.18398 -0.01596 0.05716 0.04774 0.00385 0.01316 0.00477 0.02194 0.01646 1.10445 0.88475 0.22817 0.23318 0.16952 0.75262 0.51803 0.53983 0.43079 0.45958 0.18142 0.27717 0.36321 0.04962 -0.09622 0.04272 0.01265 0.00425 0.00978 0.00522 0.01606 0.01907 0.27299 0.48228 0.04620 -0.03055 0.01284 0.00717 0.00548 1.10436 0.88469 0.23165 0.22853 0.18299 0.74954 0.52106 0.51383 0.45603 0.45161 0.23709 0.19119 0.38753 -0.27692 0.06381 -0.30404 0.12926 0.00520 0.00582 0.00893 0.01825 0.01738 0.27322 0.49902 0.04166 -0.04222 0.00432 0.01352 0.00662 0.27390 0.49099 0.05924 -0.02127 0.01270 0.00627 0.00641 1.13213 0.85457 0.17013 0.19033 0.12202 0.63662 0.38675 0.42665 0.29921 0.07508 0.13843 0.15310 0.02735 0.08117 0.04456 0.03939 -0.02345 0.02907 0.03409 0.02301 0.01921 0.02773 0.26688 0.51326 0.18541 -0.08304 0.00767 0.00368 0.00118 1.10455 0.88471 0.21868 0.22606 0.17658 0.76027 0.50927 0.51967 0.44554 0.41500 0.10005 0.14343 0.35331 0.41880 0.07753 0.17094 -0.10329 0.00721 0.01490 0.01102 0.03283 0.03177 1.09533 0.89599 0.23313 0.31241 0.24856 0.83961 0.55064 0.68621 0.58057 0.70155 0.30828 0.55229 0.37717 -0.52430 -0.24808 -0.07788 -0.10897 0.00945 0.00738 0.00387 0.00442 0.00882 1.10444 0.88488 0.22700 0.21505 0.18572 0.74356 0.53396 0.51763 0.46284 0.45594 0.35242 0.27856 0.18122 0.11969 0.03192 0.07968 0.02247 0.02011 0.01354 0.02273 0.01183 0.01256 1.10443 0.88490 0.19801 0.21241 0.21778 0.74129 0.48726 0.51222 0.51561 0.46474 0.19002 0.29092 0.32227 -0.24156 -0.10003 -0.00145 0.03091 0.01542 0.01535 0.01114 0.01594 0.02379 1.10430 0.88501 0.20979 0.21284 0.21663 0.73538 0.51147 0.51189 0.51312 0.46998 0.21884 0.27854 0.34823 0.04277 -0.04489 -0.04170 0.05217 0.01403 0.00854 0.00802 0.01182 0.01518 0.27523 0.46043 0.05641 0.07100 0.01267 0.00523 0.00507 0.27301 0.48151 0.07228 -0.01446 0.00514 0.00927 0.00507 1.10431 0.88500 0.21392 0.21292 0.21147 0.73563 0.50995 0.51262 0.51046 0.47571 0.30846 0.28521 0.26288 0.25740 0.05638 0.05458 -0.05213 0.01078 0.01147 0.01425 0.00833 0.01283 0.27534 0.47678 0.05408 -0.00572 0.00379 0.00504 0.01206 0.27355 0.48127 0.09321 0.00313 0.00448 0.00963 0.00569 1.10432 0.88506 0.21176 0.21582 0.20931 0.73277 0.50960 0.51197 0.51036 0.48452 0.28265 0.34227 0.23336 0.13757 -0.02905 0.02945 -0.04336 0.01366 0.01175 0.01148 0.00598 0.01625 0.27337 0.48754 0.04820 -0.01606 0.00475 0.00508 0.01210 0.27268 0.47577 0.04987 0.02052 0.00579 0.00951 0.00620 0.27368 0.48780 0.05153 -0.01518 0.01040 0.00544 0.00602 0.27285 0.48019 0.04646 0.00606 0.00551 0.00928 0.00656 0.27398 0.48755 0.05081 -0.01509 0.00786 0.00947 0.00460 0.27330 0.48605 0.06267 0.01928 0.00564 0.00901 0.00645 1.09585 0.89565 0.26102 0.22127 0.25811 0.92522 0.60109 0.52384 0.59355 0.57780 0.19522 0.34829 0.27388 0.16758 0.11728 0.01892 0.17394 0.02590 0.03795 0.01381 0.02166 0.02595 1.09585 0.89559 0.21712 0.24244 0.28057 0.92348 0.51460 0.56543 0.63419 0.59548 0.36704 0.15919 0.30634 0.20798 0.00349 0.14274 0.16839 0.02483 0.01204 0.03674 0.02458 0.02712 1.08465 0.90857 0.37894 0.28829 0.28350 1.02587 0.77870 0.61533 0.61322 0.91005 0.56153 0.45865 0.33075 -0.22940 -0.00018 0.01230 -0.00153 0.00571 0.00455 0.00540 0.00144 0.00176 1.08465 0.90856 0.26517 0.31464 0.37140 1.02515 0.58254 0.65955 0.76393 0.90886 0.24920 0.53278 0.57946 -0.21539 0.00152 -0.00547 -0.00642 0.00243 0.00435 0.00015 0.00689 0.00499 1.08465 0.90857 0.29322 0.27151 0.38635 1.02525 0.62420 0.59330 0.79037 0.91063 0.47247 0.28268 0.58890 -0.25189 -0.00221 -0.01641 0.00189 0.00254 0.00068 0.00366 0.00607 0.00597 1.08465 0.90857 0.30602 0.32164 0.32322 1.02563 0.64436 0.67917 0.68107 0.90838 0.52531 0.42352 0.41213 -0.21328 -0.00258 -0.01678 0.00432 0.00347 0.00272 0.00739 0.00271 0.00242 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 H C C C C H C H H B H C N C C C H H C H H C H H H H H H N N O O O O 0.196436 -0.463716 -0.146696 -0.426898 -0.205869 0.203585 0.192217 0.203868 0.171754 0.112847 0.104944 -0.518824 0.543563 -0.477746 0.088628 -0.281957 0.113955 0.168177 -0.602442 0.178628 0.129038 -0.387490 0.185013 0.159653 0.180296 0.173090 0.180826 0.137591 -0.373775 -0.445230 -0.038074 -0.038947 0.017609 -0.034055 -1.00000 ./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 -0.303476 -0.302467 -0.294632 -0.276619 -0.234316 0.067435 0.069321 0.071436 0.076884 0.085280 2.363471 1.747791 2.068475 1.324459 1.564920 2.322018 0.996169 1.344733 0.186522 0.137470 9.147503074915D+02 -10.6070 6.3076 -1.2860 12.4076 -139.1425 -132.3766 -137.2131 16.7544 -3.1655 -2.4484 -2.8985 3.8675 -0.9690 16.7544 -3.1655 -2.4484 -101.6800 3.3577 -55.2104 -50.7018 41.3280 -18.1545 -57.7881 11.8269 -19.5268 0.1637 -3893.0130 -2038.0825 -1209.1918 292.3327 131.1018 217.4718 189.3137 58.7692 231.9949 -1021.7994 -881.2963 -592.6876 56.9063 21.8218 103.1146 0 -918.1725889 4.594E-9 8.047E-6 -2.1549434,2.8754009,-0.7204575,12.4565222,-2.3534576,-1.8203494 C01 [X(C11H15B1N3O4)] -3.9069803 2.5595249 -0.2660639 -0.000003442 0.000005723 0.000001038 -0.000004062 -0.000000900 0.000001491 0.000008609 0.000009376 0.000000914 -0.000009999 0.000002533 -0.000000743 -0.000020840 0.000001362 -0.000006743 -0.000001108 0.000006555 0.000004057 -0.000000700 0.000009750 -0.000005253 -0.000003820 0.000000941 -0.000003580 -0.000006291 -0.000006605 -0.000003372 -0.000018031 0.000012077 -0.000027514 0.000004506 -0.000000621 0.000009811 0.000003117 -0.000003607 0.000012673 -0.000000458 -0.000009757 0.000001415 0.000002623 0.000007835 -0.000021995 0.000006497 -0.000001655 -0.000000286 0.000003695 -0.000007636 -0.000003357 0.000004318 0.000001623 0.000004747 -0.000005743 0.000002810 0.000003554 0.000002675 -0.000005853 -0.000005451 0.000003023 -0.000006146 -0.000002611 -0.000003545 -0.000006058 -0.000004398 0.000001450 -0.000003426 -0.000001096 0.000000288 0.000000287 -0.000000940 0.000004766 -0.000002293 -0.000002014 -0.000001036 -0.000009438 -0.000004118 0.000002647 -0.000005693 -0.000000476 0.000002897 -0.000007466 -0.000002520 -0.000001189 -0.000004892 -0.000004335 0.000008015 0.000010156 0.000002928 -0.000008864 -0.000022313 0.000010262 0.000011847 0.000003947 0.000026422 0.000005616 -0.000001635 0.000001875 0.000004558 0.000021286 0.000009229 0.000007980 0.000009734 0.000010388 248.94639999999998 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,13,29,30,31,32,33,34/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,16.1,17.1,18.1,19.1/rA:34nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s30;s30;/rC:3.0189,3.2934,-.9456;2.1084,2.7335,-.7605;2.1718,1.3929,-.3951;.8673,3.3373,-.8971;1.0328,.6193,-.1575;3.1454,.9199,-.3133;-.2869,2.605,-.647;.7897,4.3807,-1.1867;-1.2495,3.0954,-.7335;1.1794,-.9491,.161;.1694,-1.5893,.1133;-.2227,1.2572,-.2737;-1.411,.5274,-.0193;-1.6267,.1648,1.3786;-2.6334,.987,-.6518;-2.6365,-.9701,1.4905;-.677,-.1184,1.8278;-1.9958,1.045,1.9417;-3.6869,-.1189,-.6238;-2.4107,1.264,-1.6851;-3.0467,1.8842,-.1484;-3.9495,-.591,.8061;-2.804,-1.2068,2.5458;-2.2093,-1.8594,1.0145;-4.61,.2488,-1.0842;-3.3262,-.9575,-1.2289;-4.6474,-1.4338,.8103;-4.427,.2213,1.3707;2.212,-1.5867,-.8861;1.7903,-1.2582,1.6182;1.761,-2.1103,-1.8976;3.4198,-1.4739,-.7042;2.2173,-2.3829,1.845;1.7263,-.4064,2.4994; Gaussian 16 GINC-IRENE5118 PENASFRA no2_benzopiperidine_hydride 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 0 248.94639999999998 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,13,29,30,31,32,33,34/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,16.1,17.1,18.1,19.1/rA:34nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s30;s30;/rC:3.0189,3.2934,-.9456;2.1084,2.7335,-.7605;2.1718,1.3929,-.3951;.8673,3.3373,-.8971;1.0328,.6193,-.1575;3.1454,.9199,-.3133;-.2869,2.605,-.647;.7897,4.3807,-1.1867;-1.2495,3.0954,-.7335;1.1794,-.9491,.161;.1694,-1.5893,.1133;-.2227,1.2572,-.2737;-1.411,.5274,-.0193;-1.6267,.1648,1.3786;-2.6334,.987,-.6518;-2.6365,-.9701,1.4905;-.677,-.1184,1.8278;-1.9958,1.045,1.9417;-3.6869,-.1189,-.6238;-2.4107,1.264,-1.6851;-3.0467,1.8842,-.1484;-3.9495,-.591,.8061;-2.804,-1.2068,2.5458;-2.2093,-1.8594,1.0145;-4.61,.2488,-1.0842;-3.3262,-.9575,-1.2289;-4.6474,-1.4338,.8103;-4.427,.2213,1.3707;2.212,-1.5867,-.8861;1.7903,-1.2582,1.6182;1.761,-2.1103,-1.8976;3.4198,-1.4739,-.7042;2.2173,-2.3829,1.845;1.7263,-.4064,2.4994; no2_benzopiperidine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 30 30 2 3 4 5 6 7 8 10 12 9 12 11 29 30 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 1.0848 1.3909 1.3869 1.3972 1.0855 1.3896 1.0855 1.607 1.4131 1.0838 1.4 1.1968 1.6029 1.61 1.4175 1.4602 1.4511 1.5232 1.0881 1.1082 1.5276 1.0927 1.1087 1.5284 1.0944 1.0954 1.5286 1.095 1.0953 1.0944 1.0984 1.225 1.2266 1.2242 1.2273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 29 5 5 7 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 31 10 10 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 11 29 30 29 30 30 7 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 32 33 34 34 120.2652 120.6339 119.0977 122.7634 118.7289 118.4917 119.7387 120.5745 119.6831 119.9835 117.4071 122.5399 119.0032 121.1513 119.8419 115.9283 108.5096 113.6627 107.7482 104.6909 105.6884 119.8188 119.8418 120.3384 115.0577 117.7008 111.8091 110.6868 109.3187 109.7791 110.7599 109.4927 106.7204 110.1029 108.7144 111.8608 109.9614 108.69 107.4685 110.5959 109.4748 108.3229 110.7299 109.9919 107.6456 111.049 109.3045 108.4836 110.6215 109.6862 107.6066 110.3626 110.7999 109.0765 110.5473 109.0904 106.8752 118.1794 120.0572 121.6204 118.4534 119.7857 121.5222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 12 12 12 3 3 10 10 4 4 9 9 5 5 11 11 30 30 5 5 11 11 29 29 5 5 7 7 12 12 12 15 15 15 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 11 29 30 11 29 30 7 13 7 13 5 13 5 13 31 32 31 32 31 32 33 34 33 34 33 34 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 -179.3408 -0.8187 0.016 178.538 -179.5912 -0.2953 1.0545 -179.6496 175.7364 -1.3091 -2.789 -179.8345 178.4996 -0.7999 -0.8026 179.8978 -166.9479 -45.6017 71.6584 9.9406 131.2868 -111.4531 1.5418 -178.8216 -175.4224 4.2141 -0.5325 179.8327 -179.8263 0.539 -94.8086 80.9163 31.4402 -152.8349 142.9388 -41.3363 -163.9478 21.5788 68.5784 -105.895 -45.0603 140.4663 69.8779 -154.995 -110.4874 24.6397 -161.3333 -39.0666 77.6802 60.9526 -176.7807 -60.034 162.821 42.3025 -76.2137 -60.6829 178.7986 60.2824 -56.1644 -178.4384 64.4451 -177.5847 60.1413 -56.9752 64.9917 -57.2822 -174.3987 56.4482 178.769 -64.1646 176.213 -61.4662 55.6003 -66.3989 55.922 172.9884 52.433 175.2163 -67.4008 173.969 -63.2477 54.1352 -67.1767 55.6066 172.9895 -52.7483 -175.6792 67.0771 -174.3017 62.7674 -54.4763 67.1511 -55.7798 -173.0235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00453 0.00587 0.00619 0.00937 0.00948 0.01030 0.01429 0.01713 0.01771 0.01852 0.02169 0.02226 0.02458 0.02479 0.02865 0.03009 0.03375 0.03825 0.03895 0.03965 0.04235 0.04358 0.04729 0.04841 0.05012 0.05330 0.05607 0.05630 0.05966 0.06137 0.06226 0.06348 0.06795 0.06924 0.07605 0.07829 0.08409 0.08770 0.09139 0.10253 0.10992 0.11620 0.11979 0.12360 0.12831 0.12934 0.14781 0.15624 0.16208 0.16988 0.18330 0.18613 0.18812 0.19241 0.19338 0.20370 0.20649 0.22927 0.23564 0.23890 0.24966 0.25847 0.26440 0.26783 0.27184 0.29297 0.29438 0.29667 0.32538 0.33087 0.33155 0.33293 0.33524 0.33710 0.33795 0.34044 0.35395 0.35541 0.35684 0.35785 0.35986 0.36110 0.36449 0.37122 0.38248 0.40487 0.45335 0.47388 0.48615 0.51555 0.54908 0.55576 0.60891 0.81756 0.82091 Angle between quadratic step and forces= 73.35 degrees. 1 2 0.00027734 0.00000006 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05001 2.62850 2.62087 2.64036 2.05139 2.62595 2.05139 3.03688 2.67036 2.04811 2.64561 2.26158 3.02912 3.04254 2.67875 2.75937 2.74220 2.87848 2.05622 2.09415 2.88676 2.06484 2.09522 2.88820 2.06821 2.06994 2.88864 2.06929 2.06978 2.06802 2.07576 2.31491 2.31789 2.31340 2.31921 2.09902 2.10546 2.07865 2.14263 2.07221 2.06807 2.08983 2.10442 2.08886 2.09411 2.04914 2.13873 2.07700 2.11449 2.09164 2.02333 1.89385 1.98379 1.88056 1.82720 1.84461 2.09123 2.09163 2.10030 2.00814 2.05427 1.95144 1.93185 1.90797 1.91601 1.93312 1.91101 1.86262 1.92166 1.89742 1.95234 1.91919 1.89700 1.87568 1.93026 1.91070 1.89059 1.93260 1.91972 1.87877 1.93817 1.90772 1.89340 1.93071 1.91439 1.87809 1.92619 1.93382 1.90374 1.92941 1.90399 1.86532 2.06262 2.09539 2.12268 2.06740 2.09065 2.12096 -3.13009 -0.01429 0.00028 3.11608 -3.13446 -0.00515 0.01840 -3.13548 3.06718 -0.02285 -0.04868 -3.13870 3.11541 -0.01396 -0.01401 3.13981 -2.91379 -0.79590 1.25067 0.17350 2.29139 -1.94522 0.02691 -3.12103 -3.06170 0.07355 -0.00929 3.13867 -3.13856 0.00941 -1.65472 1.41226 0.54874 -2.66747 2.49475 -0.72145 -2.86143 0.37662 1.19692 -1.84822 -0.78645 2.45160 1.21960 -2.70517 -1.92837 0.43004 -2.81580 -0.68184 1.35577 1.06382 -3.08541 -1.04779 2.84176 0.73832 -1.33018 -1.05912 3.12062 1.05213 -0.98025 -3.11434 1.12478 -3.09944 1.04966 -0.99440 1.13432 -0.99976 -3.04383 0.98521 3.12011 -1.11988 3.07550 -1.07279 0.97041 -1.15888 0.97602 3.01922 0.91513 3.05810 -1.17637 3.03633 -1.10388 0.94484 -1.17245 0.97052 3.01924 -0.92063 -3.06618 1.17072 -3.04214 1.09550 -0.95079 1.17201 -0.97354 -3.01983 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 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 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00018 -0.00004 -0.00006 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00003 0.00005 -0.00000 -0.00005 0.00007 -0.00003 -0.00004 0.00008 0.00009 0.00002 0.00001 -0.00004 -0.00018 0.00004 -0.00007 0.00003 0.00001 0.00005 0.00002 -0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00006 -0.00000 -0.00004 0.00009 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00007 -0.00004 0.00005 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00007 0.00020 0.00005 0.00018 0.00032 0.00017 0.00006 -0.00000 -0.00006 -0.00012 -0.00005 0.00001 -0.00005 0.00001 -0.00031 -0.00019 -0.00014 -0.00003 -0.00027 -0.00016 -0.00041 -0.00067 -0.00049 -0.00075 -0.00041 -0.00067 0.00001 0.00011 -0.00005 0.00005 0.00026 0.00028 0.00028 0.00015 0.00017 0.00017 -0.00015 -0.00013 -0.00015 -0.00006 -0.00004 -0.00006 -0.00007 -0.00003 -0.00006 -0.00009 -0.00005 -0.00008 -0.00005 -0.00001 -0.00004 -0.00009 -0.00009 -0.00008 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 -0.00008 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00008 0.00005 0.00004 0.00005 0.00007 0.00007 0.00008 0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00018 -0.00004 -0.00006 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00003 0.00005 -0.00000 -0.00005 0.00007 -0.00003 -0.00004 0.00008 0.00009 0.00002 0.00001 -0.00004 -0.00018 0.00004 -0.00007 0.00003 0.00001 0.00005 0.00002 -0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00006 -0.00000 -0.00004 0.00009 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00007 -0.00004 0.00005 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00007 0.00021 0.00005 0.00018 0.00032 0.00017 0.00006 -0.00000 -0.00006 -0.00012 -0.00005 0.00001 -0.00005 0.00001 -0.00031 -0.00019 -0.00014 -0.00003 -0.00027 -0.00016 -0.00041 -0.00067 -0.00049 -0.00075 -0.00041 -0.00067 0.00001 0.00011 -0.00005 0.00005 0.00026 0.00028 0.00028 0.00015 0.00017 0.00017 -0.00015 -0.00013 -0.00015 -0.00006 -0.00004 -0.00006 -0.00007 -0.00003 -0.00006 -0.00009 -0.00005 -0.00008 -0.00005 -0.00001 -0.00004 -0.00009 -0.00009 -0.00008 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 -0.00008 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00008 0.00005 0.00004 0.00005 0.00007 0.00007 0.00008 2.05001 2.62849 2.62090 2.64039 2.05139 2.62594 2.05139 3.03687 2.67032 2.04811 2.64563 2.26156 3.02910 3.04272 2.67871 2.75931 2.74217 2.87848 2.05624 2.09417 2.88678 2.06484 2.09521 2.88821 2.06820 2.06994 2.88865 2.06929 2.06978 2.06803 2.07576 2.31489 2.31789 2.31338 2.31922 2.09902 2.10544 2.07867 2.14260 2.07224 2.06808 2.08983 2.10440 2.08889 2.09416 2.04914 2.13868 2.07707 2.11446 2.09159 2.02341 1.89394 1.98380 1.88057 1.82716 1.84443 2.09127 2.09157 2.10033 2.00814 2.05432 1.95146 1.93181 1.90800 1.91605 1.93314 1.91099 1.86259 1.92162 1.89741 1.95235 1.91920 1.89701 1.87570 1.93022 1.91071 1.89059 1.93259 1.91975 1.87879 1.93818 1.90775 1.89339 1.93069 1.91438 1.87809 1.92623 1.93382 1.90373 1.92940 1.90398 1.86533 2.06257 2.09546 2.12267 2.06736 2.09075 2.12093 -3.13010 -0.01427 0.00028 3.11611 -3.13444 -0.00512 0.01841 -3.13546 3.06725 -0.02288 -0.04863 -3.13877 3.11542 -0.01395 -0.01400 3.13981 -2.91372 -0.79570 1.25073 0.17368 2.29171 -1.94506 0.02697 -3.12103 -3.06176 0.07343 -0.00934 3.13869 -3.13861 0.00942 -1.65503 1.41207 0.54859 -2.66750 2.49448 -0.72161 -2.86184 0.37595 1.19642 -1.84897 -0.78686 2.45093 1.21961 -2.70506 -1.92842 0.43010 -2.81553 -0.68156 1.35605 1.06397 -3.08524 -1.04762 2.84161 0.73819 -1.33033 -1.05917 3.12059 1.05207 -0.98033 -3.11437 1.12472 -3.09953 1.04961 -0.99448 1.13427 -0.99978 -3.04387 0.98512 3.12002 -1.11996 3.07538 -1.07291 0.97030 -1.15897 0.97593 3.01914 0.91511 3.05809 -1.17639 3.03629 -1.10392 0.94479 -1.17246 0.97051 3.01922 -0.92055 -3.06611 1.17080 -3.04209 1.09554 -0.95074 1.17208 -0.97348 -3.01975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001802 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.118343e-08 0.000000 1.084819 0.000000 2.152337 1.390942 0.000000 2.152586 1.386907 2.394678 0.000000 3.422964 2.447533 1.397219 2.821772 0.000000 2.459564 2.136513 1.085549 3.372648 2.139558 0.000000 3.389851 2.401350 2.752729 1.389595 2.433993 3.838163 0.000000 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4.600689 4.450245 7.308844 6.303284 6.673288 6.287401 3.618108 1.227275 4.715695 3.777617 2.139132 0.000000 0.4815699 0.3046440 0.2409742 1 -918.172588853 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 9.74D+01 2.68D+00. AX will form 50 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 1.81D+01 1.04D+00. 102 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 4.08D-01 7.03D-02. 102 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 4.67D-03 7.20D-03. 102 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 5.64D-05 8.04D-04. 102 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 5.67D-07 8.39D-05. 102 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 4.74D-09 5.51D-06. 58 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 3.55D-11 4.50D-07. 4 vectors produced by pass 8 Test12= 3.16D-14 1.00D-09 XBig12= 2.54D-13 3.63D-08. 3 vectors produced by pass 9 Test12= 3.16D-14 1.00D-09 XBig12= 1.74D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 779 with 105 vectors. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. 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-0.04489 -0.04170 0.05217 0.01403 0.00854 0.00802 0.01182 0.01518 0.27523 0.46043 0.05641 0.07100 0.01267 0.00523 0.00507 0.27301 0.48151 0.07228 -0.01446 0.00514 0.00927 0.00507 1.10431 0.88500 0.21392 0.21292 0.21147 0.73563 0.50995 0.51262 0.51046 0.47571 0.30846 0.28521 0.26288 0.25740 0.05638 0.05458 -0.05213 0.01078 0.01147 0.01425 0.00833 0.01283 0.27534 0.47678 0.05408 -0.00572 0.00379 0.00504 0.01206 0.27355 0.48127 0.09321 0.00313 0.00448 0.00963 0.00569 1.10432 0.88506 0.21176 0.21582 0.20931 0.73277 0.50960 0.51197 0.51036 0.48452 0.28265 0.34227 0.23336 0.13757 -0.02905 0.02945 -0.04336 0.01366 0.01175 0.01148 0.00598 0.01625 0.27337 0.48754 0.04820 -0.01606 0.00475 0.00508 0.01210 0.27268 0.47577 0.04987 0.02052 0.00579 0.00951 0.00620 0.27368 0.48780 0.05153 -0.01518 0.01040 0.00544 0.00602 0.27285 0.48019 0.04646 0.00606 0.00551 0.00928 0.00656 0.27398 0.48755 0.05081 -0.01509 0.00786 0.00947 0.00460 0.27330 0.48605 0.06267 0.01928 0.00564 0.00901 0.00645 1.09585 0.89565 0.26102 0.22127 0.25811 0.92522 0.60109 0.52384 0.59355 0.57780 0.19522 0.34829 0.27388 0.16758 0.11728 0.01892 0.17394 0.02590 0.03795 0.01381 0.02166 0.02595 1.09585 0.89559 0.21712 0.24244 0.28057 0.92348 0.51460 0.56543 0.63419 0.59548 0.36704 0.15919 0.30634 0.20798 0.00349 0.14274 0.16839 0.02483 0.01204 0.03674 0.02458 0.02712 1.08465 0.90857 0.37894 0.28829 0.28350 1.02587 0.77870 0.61533 0.61322 0.91005 0.56153 0.45865 0.33075 -0.22940 -0.00018 0.01230 -0.00153 0.00571 0.00455 0.00540 0.00144 0.00176 1.08465 0.90856 0.26517 0.31464 0.37140 1.02515 0.58254 0.65955 0.76393 0.90886 0.24920 0.53278 0.57946 -0.21539 0.00152 -0.00547 -0.00642 0.00243 0.00435 0.00015 0.00689 0.00499 1.08465 0.90857 0.29322 0.27151 0.38635 1.02525 0.62420 0.59330 0.79037 0.91063 0.47247 0.28268 0.58890 -0.25189 -0.00221 -0.01641 0.00189 0.00254 0.00068 0.00366 0.00607 0.00597 1.08465 0.90857 0.30602 0.32164 0.32322 1.02563 0.64436 0.67917 0.68107 0.90838 0.52531 0.42352 0.41213 -0.21328 -0.00258 -0.01678 0.00432 0.00347 0.00272 0.00739 0.00271 0.00242 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 H C C C C H C H H B H C N C C C H H C H H C H H H H H H N N O O O O 0.196436 -0.463716 -0.146696 -0.426898 -0.205869 0.203585 0.192217 0.203868 0.171754 0.112847 0.104944 -0.518824 0.543563 -0.477746 0.088628 -0.281957 0.113955 0.168177 -0.602442 0.178628 0.129038 -0.387490 0.185013 0.159653 0.180296 0.173090 0.180826 0.137591 -0.373775 -0.445230 -0.038074 -0.038947 0.017609 -0.034055 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 12 13 14 15 16 19 22 29 30 31 32 33 34 C C C C C B C N C C C C C N N O O O O -0.267281 0.056890 -0.223030 -0.205869 0.363971 0.217791 -0.518824 0.543563 -0.195614 0.396295 0.062708 -0.249056 -0.069073 -0.373775 -0.445230 -0.038074 -0.038947 0.017609 -0.034055 -1.00000 239.283 3.536 224.927 -3.854 -12.636 171.801 220.327 0.062 220.520 4.891 0.018 172.950 -7.8702 -0.0009 -0.0009 0.0005 13.6048 26.9861 51.4417 61.1959 67.1744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6411 60.7454 66.8522 72.6121 87.9397 94.8391 115.4280 158.4215 164.3834 206.4825 228.0902 269.1926 283.7551 293.2297 331.5292 339.7661 371.8895 411.9645 469.6724 483.5375 487.0372 508.4149 521.5480 572.0011 580.2554 636.7993 669.0556 712.5636 761.8827 774.8144 789.3402 800.7239 833.7641 834.9757 858.4102 874.7728 888.3978 907.6379 919.4607 936.4457 958.4716 979.3186 984.6659 1009.2249 1050.8909 1070.8035 1081.7843 1090.2829 1094.8357 1140.3997 1161.0913 1165.3239 1176.4629 1184.2145 1191.3478 1214.1801 1266.6482 1271.0438 1294.0588 1307.1531 1315.5000 1331.9308 1359.6595 1377.1138 1389.2177 1393.9926 1397.0779 1432.5856 1478.4883 1480.9476 1481.4075 1486.2882 1493.2099 1494.9605 1500.2298 1519.6425 1533.3998 1551.3790 1570.7392 1635.5933 1664.0857 2600.1452 2895.7487 2908.2332 3018.5413 3040.6197 3045.8532 3077.0820 3088.9491 3093.3290 3095.7024 3164.2964 3170.3155 3182.2551 3196.2498 3207.0827 11.9611 4.1658 8.0227 4.4342 12.9826 5.0658 4.1544 9.8126 4.9936 4.8391 4.2346 3.7245 2.5797 3.3298 6.6183 3.5883 11.8926 1.9806 2.9808 3.4267 4.1861 2.6564 3.7894 3.3255 5.3980 3.6660 5.5066 3.8002 4.1877 1.5869 5.4116 3.6986 2.7494 1.7524 2.9264 1.4503 1.5559 7.8191 6.5499 2.3106 3.0186 1.3947 1.3116 1.3310 2.7526 2.0229 2.0334 1.5494 1.7835 1.5262 1.6657 1.9480 1.5740 1.2286 1.1527 2.4536 1.7733 2.2429 1.2640 1.2079 2.9795 1.9528 1.3103 1.7046 1.4750 1.5038 1.4156 1.6308 4.6745 1.9330 1.4491 1.0905 3.8082 1.4069 1.1081 1.1353 2.5108 10.7931 13.4373 6.1017 5.6314 1.0878 1.0721 1.0736 1.0658 1.0619 1.0613 1.0945 1.1020 1.0912 1.1045 1.0870 1.0850 1.0902 1.0949 1.0950 0.0167 0.0091 0.0211 0.0138 0.0592 0.0268 0.0326 0.1451 0.0795 0.1216 0.1298 0.1590 0.1224 0.1687 0.4286 0.2441 0.9691 0.1980 0.3874 0.4720 0.5850 0.4046 0.6073 0.6411 1.0708 0.8759 1.4523 1.1369 1.4322 0.5613 1.9866 1.3972 1.1261 0.7198 1.2705 0.6539 0.7235 3.7952 3.2625 1.1938 1.6338 0.7881 0.7493 0.7987 1.7911 1.3666 1.4020 1.0852 1.2595 1.1695 1.3231 1.5586 1.2835 1.0152 0.9639 2.1312 1.6763 2.1349 1.2471 1.2160 3.0379 2.0412 1.4271 1.9046 1.6772 1.7217 1.6279 1.9719 6.0204 2.4978 1.8738 1.4193 5.0028 1.8526 1.4694 1.5447 3.4784 15.3049 19.5330 9.6173 9.1879 4.3329 5.2967 5.3499 5.7217 5.7845 5.8013 6.1060 6.1954 6.1521 6.2366 6.4129 6.4253 6.5046 6.5903 6.6358 0.1260 1.5780 0.6404 1.7714 1.2189 1.2173 1.5565 7.5434 0.9929 0.3909 3.5140 0.4867 0.6446 1.1074 1.5185 0.0304 1.2599 2.5624 1.6808 2.9476 4.6118 11.6824 16.1873 10.1000 28.4298 0.4314 16.1773 83.3424 9.1214 23.3130 29.4929 21.8465 17.3256 4.7267 2.1411 9.3949 3.9559 0.5450 1.0717 3.5496 23.3673 2.2122 0.7869 0.3508 10.5188 11.3437 19.7991 8.4465 11.7846 81.9411 29.6989 2.2840 18.1030 4.0193 1.1301 77.9525 101.6154 30.4995 2.5783 5.2229 10.6897 25.7547 1.2903 27.4824 1.7466 2.4295 2.7867 49.0582 86.5044 17.2425 35.1649 7.2925 40.5266 21.3998 2.5858 38.1227 164.9660 579.8080 372.9396 32.2757 61.6470 110.5488 98.4046 158.8821 54.2234 37.9589 41.7102 92.4887 56.5767 16.4649 83.3335 1.5412 3.6065 12.9516 43.7740 25.7919 0.02 -0.01 0.12 0.02 -0.02 0.09 0.01 -0.03 0.05 0.02 -0.01 0.11 0.01 -0.04 0.01 0.01 -0.03 0.04 0.02 -0.02 0.07 0.02 0.00 0.15 0.02 -0.02 0.08 0.04 -0.03 0.03 0.04 -0.05 0.14 0.01 -0.04 0.02 -0.01 -0.04 -0.02 -0.05 -0.01 -0.02 0.02 0.01 -0.05 -0.12 0.05 -0.03 -0.08 -0.05 -0.00 -0.02 0.02 -0.04 -0.04 0.06 -0.05 0.05 -0.01 -0.05 0.05 0.03 -0.07 -0.09 0.11 -0.05 -0.14 0.06 -0.03 -0.16 0.02 -0.02 -0.01 0.11 -0.08 -0.07 0.03 -0.03 -0.14 0.15 -0.04 -0.05 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