Gaussian 16 GINC-IRENE4617 PENASFRA no2_benzopiperidine_prot 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:2.3,3.3,6.3,7.3,10.3,11.3,13.4,16.1,17.1,18.1,19.1/rA:34nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;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;-.9242,-.5914,-.1397;-.0959,1.2555,-.0719;-1.2725,.3677,.0549;-1.8493,.3896,1.4412;-2.3293,.5711,-.9927;-2.9098,-.6897,1.5851;-1.0169,.2443,2.129;-2.2583,1.3915,1.5926;-3.3824,-.5204,-.8753;-1.8209,.5526,-1.9563;-2.7698,1.5568,-.8392;-3.9994,-.5479,.5228;-3.3293,-.6226,2.5911;-2.4314,-1.6723,1.5042;-4.1437,-.3378,-1.6364;-2.9238,-1.4872,-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_prot.log nprocshared=128 mem=30GB chk=no2_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=1,96=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_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 1 2 2 3 3 4 4 5 5 7 7 10 10 11 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 29 30 13 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 1.6026 1.5826 1.0388 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 29 5 5 7 11 11 11 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 12 12 12 13 13 13 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 29 30 30 7 13 13 12 14 15 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 106.1038 116.176 110.1517 123.2784 117.9272 118.7841 105.7452 108.3752 103.3182 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 D95 D96 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 30 30 5 5 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 29 29 29 29 30 30 30 30 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 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 29 30 29 30 7 13 7 13 5 13 5 13 31 32 31 32 33 34 33 34 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 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 -102.8757 19.9078 77.1438 -160.0727 -2.9286 178.2502 177.0532 -1.768 2.1056 -179.0828 -177.9844 0.8273 -80.1276 94.3916 153.3574 -32.1235 -153.8991 32.8982 -33.2611 153.5362 -22.6041 95.2853 -135.7731 158.5204 -83.5903 45.3513 -54.8638 67.2358 -176.7386 -171.1757 -49.0762 66.9494 58.3699 -179.5306 -63.505 57.4394 -64.3397 178.4556 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|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 55 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00554 0.00595 0.00727 0.00980 0.01164 0.01579 0.01893 0.02051 0.02116 0.02200 0.02231 0.02248 0.02265 0.02286 0.02416 0.02645 0.03905 0.04116 0.04312 0.04407 0.04795 0.04852 0.05013 0.05301 0.05567 0.05766 0.05837 0.05962 0.06765 0.07475 0.07883 0.07986 0.08048 0.08215 0.08265 0.08330 0.09663 0.10010 0.11832 0.11980 0.12300 0.13954 0.15336 0.15710 0.16029 0.16124 0.16281 0.16352 0.18117 0.20495 0.20816 0.21813 0.22110 0.22662 0.23838 0.24953 0.26644 0.28153 0.28179 0.28942 0.29254 0.29544 0.30246 0.30931 0.32352 0.33972 0.34182 0.34254 0.34360 0.34591 0.34620 0.34630 0.34638 0.34931 0.35165 0.35474 0.35550 0.35593 0.35873 0.36421 0.38447 0.40989 0.42081 0.42745 0.44569 0.46431 0.47526 0.47701 0.49516 0.61565 0.77913 0.94504 0.95753 1.01887 1.17280 -8.56028601e-09 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 D95 D96 2.04622 2.62148 2.61972 2.64934 2.04934 2.62460 2.04635 2.95212 2.64835 2.04623 2.61709 2.94118 2.87897 1.95257 2.78688 2.85401 2.85933 2.87266 2.05930 2.06328 2.87266 2.05968 2.05953 2.88683 2.06273 2.07080 2.88733 2.06282 2.06927 2.06155 2.07049 2.33125 2.27705 2.46072 2.20430 2.09205 2.10168 2.08944 2.12413 2.07116 2.08786 2.09448 2.10262 2.08609 2.03172 2.04343 2.20748 2.08156 2.09043 2.11119 2.09992 2.12382 1.97484 2.12414 2.09908 2.05974 1.87593 1.87780 1.80975 1.96696 1.97834 1.94391 1.91987 1.87083 1.85916 1.96111 1.95328 1.89497 1.91884 1.86192 1.86973 1.96519 1.94066 1.90345 1.94676 1.88145 1.90751 1.94030 1.92191 1.86349 1.94375 1.87750 1.91129 1.93764 1.92791 1.86332 1.92864 1.91941 1.91326 1.92009 1.91335 1.86813 1.99592 2.11667 2.17060 1.16106 2.89678 2.22467 -3.13605 -0.00344 0.01130 -3.13927 3.13350 -0.00695 -0.01388 3.12885 -3.10036 0.00787 0.05030 -3.12466 3.14132 -0.00294 -0.00140 3.13752 -2.11096 0.57083 1.06758 -2.53382 -0.02513 3.14000 3.07930 -0.03876 0.02306 -3.14156 -3.12125 -0.00268 -1.15442 1.99026 2.41038 -0.72812 1.87702 -1.19479 -1.69432 1.51706 -0.20509 1.86088 -2.19425 2.95919 -1.25803 0.97003 -0.95503 1.18197 -3.07531 -3.01991 -0.88291 1.14299 1.01720 -3.12898 -1.10308 0.99378 -1.14203 3.10465 3.02236 0.88655 -1.14995 -1.02083 3.12655 1.09004 -0.98328 -3.11802 1.14606 -3.06599 1.08246 -0.93665 1.07980 -1.05494 -3.07405 0.98855 3.11548 -1.14897 3.06197 -1.09428 0.92445 -1.07912 1.04781 3.06655 0.95715 3.08029 -1.15352 3.05767 -1.10237 0.94700 -1.16385 0.95928 3.00866 -0.95966 -3.08239 1.15096 -3.05134 1.10911 -0.94072 1.16826 -0.95448 -3.00431 -0.00000 -0.00001 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 0.00001 -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 0.00002 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 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0.00007 -0.00016 -0.00022 -0.00020 -0.00013 -0.00020 -0.00017 -0.00010 -0.00017 -0.00014 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00002 0.00008 0.00008 0.00011 0.00012 0.00012 0.00015 0.00012 0.00012 0.00015 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 2.04622 2.62147 2.61972 2.64935 2.04934 2.62460 2.04635 2.95212 2.64836 2.04622 2.61709 2.94118 2.87896 1.95258 2.78688 2.85403 2.85934 2.87266 2.05930 2.06328 2.87266 2.05968 2.05953 2.88682 2.06272 2.07080 2.88734 2.06282 2.06927 2.06154 2.07049 2.33126 2.27705 2.46070 2.20430 2.09206 2.10168 2.08944 2.12414 2.07117 2.08784 2.09448 2.10261 2.08610 2.03171 2.04342 2.20750 2.08155 2.09044 2.11120 2.09999 2.12379 1.97483 2.12413 2.09909 2.05973 1.87592 1.87775 1.80979 1.96698 1.97839 1.94387 1.91985 1.87084 1.85919 1.96111 1.95328 1.89496 1.91881 1.86194 1.86972 1.96525 1.94065 1.90343 1.94675 1.88145 1.90751 1.94030 1.92191 1.86350 1.94373 1.87752 1.91130 1.93764 1.92790 1.86333 1.92864 1.91941 1.91325 1.92010 1.91333 1.86814 1.99586 2.11671 2.17061 1.16108 2.89674 2.22468 -3.13604 -0.00341 0.01131 -3.13925 3.13348 -0.00697 -0.01390 3.12884 -3.10030 0.00790 0.05034 -3.12464 3.14131 -0.00295 -0.00142 3.13750 -2.11120 0.57067 1.06737 -2.53395 -0.02519 3.13996 3.07921 -0.03883 0.02311 -3.14153 -3.12120 -0.00265 -1.15463 1.99005 2.41011 -0.72840 1.87704 -1.19446 -1.69420 1.51749 -0.20528 1.86063 -2.19450 2.95902 -1.25826 0.96979 -0.95496 1.18203 -3.07525 -3.01979 -0.88280 1.14311 1.01728 -3.12892 -1.10301 0.99362 -1.14225 3.10445 3.02223 0.88636 -1.15012 -1.02093 3.12638 1.08990 -0.98330 -3.11804 1.14602 -3.06601 1.08244 -0.93669 1.07979 -1.05495 -3.07407 0.98863 3.11556 -1.14886 3.06209 -1.09416 0.92460 -1.07900 1.04793 3.06670 0.95716 3.08031 -1.15349 3.05768 -1.10235 0.94703 -1.16383 0.95932 3.00870 -0.95969 -3.08244 1.15091 -3.05138 1.10906 -0.94078 1.16821 -0.95453 -3.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001620 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.107223e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 10 10 11 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 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 1.0828 1.3872 1.3863 1.402 1.0845 1.3889 1.0829 1.5622 1.4014 1.0828 1.3849 1.5564 1.5235 1.0333 1.4748 1.5103 1.5131 1.5201 1.0897 1.0918 1.5201 1.0899 1.0899 1.5276 1.0915 1.0958 1.5279 1.0916 1.095 1.0909 1.0957 1.2336 1.205 1.3022 1.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 5 5 7 11 11 11 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 12 12 12 13 13 13 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 29 30 30 7 13 13 12 14 15 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 34 119.8658 120.4173 119.7161 121.7036 118.6689 119.6255 120.0047 120.471 119.5243 116.409 117.0801 126.4792 119.2648 119.773 120.962 120.3166 121.6859 113.15 121.7041 120.2682 118.0144 107.4829 107.5901 103.6911 112.6985 113.3507 111.3778 110.0002 107.1908 106.5223 112.3631 111.9145 108.5739 109.9414 106.6803 107.1278 112.597 111.1917 109.0598 111.541 107.7991 109.2921 111.1712 110.1175 106.7702 111.3688 107.5727 109.5091 111.0184 110.4612 106.7602 110.503 109.9742 109.6215 110.0132 109.6267 107.0362 114.3575 121.2761 124.3661 66.5239 165.973 127.464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 30 30 5 5 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 29 29 29 29 30 30 30 30 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 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 29 30 29 30 7 13 7 13 5 13 5 13 31 32 31 32 33 34 33 34 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 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 -179.6826 -0.1968 0.6474 -179.8669 179.5363 -0.3982 -0.7955 179.2699 -177.6374 0.4511 2.8817 -179.0298 179.9846 -0.1684 -0.0802 179.7668 -120.949 32.7062 61.1678 -145.177 -1.44 179.9087 176.4307 -2.2206 1.3213 -179.9981 -178.8344 -0.1537 -66.1436 114.0333 138.1049 -41.7182 107.5452 -68.4564 -97.0771 86.9213 -11.7508 106.6207 -125.7213 169.5489 -72.0796 55.5784 -54.7192 67.7219 -176.2026 -173.028 -50.5868 65.4887 58.2816 -179.2773 -63.2018 56.9393 -65.4333 177.8833 173.1684 50.7958 -65.8876 -58.4894 179.138 62.4547 -56.3376 -178.6492 65.6642 -175.6681 62.0203 -53.6663 61.8679 -60.4437 -176.1302 56.6396 178.5038 -65.8311 175.438 -62.6977 52.9673 -61.829 60.0353 175.7003 54.8405 176.4874 -66.0919 175.1918 -63.1614 54.2593 -66.6839 54.9629 172.3836 -54.9844 -176.6082 65.945 -174.8289 63.5473 -53.8995 66.9364 -54.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 0.27035 0.48577 -0.00431 -0.04655 0.01067 0.00864 0.00532 1.10442 0.88465 0.23852 0.23739 0.16267 0.75955 0.53471 0.53301 0.42314 0.45888 0.20879 0.18704 0.34067 0.21820 0.01158 0.04192 0.00287 0.00375 0.00664 0.00748 0.01783 0.02228 1.10446 0.88467 0.23223 0.23869 0.16353 0.75940 0.52592 0.53176 0.42156 0.46242 0.24465 0.18650 0.34923 0.14138 0.08765 0.01817 0.02765 0.00405 0.00448 0.01050 0.02062 0.02012 1.10445 0.88464 0.23933 0.23705 0.15994 0.76138 0.53560 0.53412 0.41637 0.45748 0.15066 0.26734 0.33308 0.23795 -0.04377 0.13663 0.02023 0.00383 0.01027 0.00453 0.02164 0.01859 1.10435 0.88479 0.22959 0.23367 0.17666 0.74660 0.52189 0.54621 0.45437 0.41658 0.18109 0.23551 0.39070 -0.26572 -0.08773 0.28495 0.01961 0.00379 0.01184 0.00482 0.01918 0.01574 0.27160 0.48642 0.00971 -0.04986 0.01428 0.00516 0.00548 1.10437 0.88463 0.23746 0.23527 0.17072 0.75349 0.53105 0.52428 0.43766 0.46100 0.25550 0.14693 0.35990 0.01406 0.18801 -0.14953 0.01441 0.00409 0.00468 0.01054 0.02154 0.01539 0.27050 0.48521 -0.00777 -0.05381 0.00442 0.01499 0.00516 0.27086 0.48304 0.02405 -0.03529 0.01402 0.00582 0.00574 1.13249 0.85415 0.12526 0.20140 0.13199 0.66285 0.29853 0.43554 0.33875 0.13012 0.03542 -0.04423 -0.00338 -0.00450 -0.03728 0.02187 -0.00173 0.05599 0.02689 0.07542 0.04915 0.03193 0.25596 0.37634 0.01614 0.19637 0.00896 0.02698 0.00822 1.10449 0.88466 0.20878 0.22693 0.19028 0.75402 0.49141 0.51643 0.47689 0.41811 0.10501 0.14457 0.37980 -0.13469 -0.08047 0.02524 -0.08838 0.00592 0.01156 0.01141 0.02414 0.03405 1.09543 0.89590 0.25655 0.27051 0.25727 0.85912 0.59925 0.61927 0.60617 0.68957 0.40806 0.42707 0.39740 -0.46643 -0.11524 0.04152 -0.07107 0.00914 0.00872 0.00471 0.00632 0.00770 1.10450 0.88473 0.22097 0.23120 0.17290 0.74746 0.52808 0.54714 0.43635 0.49717 0.28805 0.32228 0.16916 0.02095 0.03913 0.04714 -0.00276 0.01744 0.02186 0.00612 0.01414 0.01158 1.10449 0.88476 0.20021 0.22997 0.19504 0.74691 0.49073 0.54408 0.47653 0.50467 0.21571 0.31921 0.24827 -0.08165 0.00206 -0.00392 0.00384 0.01294 0.02453 0.00530 0.01521 0.01282 1.10428 0.88500 0.20917 0.21099 0.22080 0.73050 0.51042 0.50949 0.52544 0.49844 0.23767 0.27101 0.34521 0.00876 -0.03790 -0.01684 0.01337 0.01565 0.01130 0.00379 0.00941 0.01670 0.27225 0.46791 -0.01450 -0.00800 0.00854 0.00450 0.00792 0.27289 0.45970 -0.00630 -0.01596 0.00555 0.01191 0.00310 1.10428 0.88499 0.21172 0.21217 0.21736 0.72984 0.51121 0.51179 0.52352 0.50372 0.28543 0.27875 0.28264 0.14431 0.02207 0.00577 -0.05350 0.01318 0.01413 0.00679 0.00801 0.01465 0.27182 0.46518 -0.03399 -0.02680 0.00538 0.00428 0.01112 0.27384 0.46172 0.00741 0.00721 0.00539 0.01196 0.00362 1.10429 0.88504 0.21258 0.22290 0.20380 0.72942 0.51070 0.52513 0.50521 0.49955 0.27153 0.38682 0.18536 0.34242 -0.02946 0.06101 -0.06967 0.01632 0.01426 0.00601 0.00511 0.01608 0.27044 0.47240 -0.00073 -0.03479 0.00617 0.00465 0.01167 0.27113 0.47707 0.01703 -0.01153 0.00567 0.01154 0.00429 0.27038 0.47355 0.00002 -0.02288 0.00880 0.00481 0.00895 0.27117 0.47153 0.00944 -0.01117 0.00576 0.01144 0.00446 0.27200 0.47545 0.00185 -0.02443 0.00838 0.00951 0.00440 0.27200 0.48035 0.02898 0.02341 0.00639 0.01052 0.00440 1.09575 0.89570 0.25108 0.24775 0.25200 0.91583 0.58219 0.57656 0.58303 0.53755 0.16567 0.33869 0.32012 0.17215 0.18433 0.06268 0.15982 0.01962 0.03547 0.01066 0.03135 0.03381 1.09579 0.89553 0.24745 0.22597 0.27514 0.92244 0.56741 0.53070 0.62563 0.61606 0.01235 0.34984 0.30894 0.20491 0.14490 0.05788 0.08545 0.01556 0.04632 0.00520 0.02338 0.03446 1.08466 0.90854 0.25907 0.34254 0.34761 1.02642 0.57251 0.70942 0.71985 0.92519 0.24873 0.56820 0.57194 -0.20710 -0.04999 -0.03789 -0.04953 0.00250 0.00412 0.00034 0.00719 0.00467 1.08469 0.90849 0.34109 0.30805 0.29661 1.03589 0.71409 0.65110 0.63182 0.92610 0.43643 0.43787 0.38739 -0.29065 -0.03972 -0.00624 -0.00896 0.00420 0.00595 0.00374 0.00292 0.00459 1.08474 0.90846 0.27527 0.33567 0.32625 1.04145 0.60896 0.70393 0.69256 0.91886 0.32986 0.52640 0.41653 -0.27005 -0.05203 -0.02941 0.01873 0.00409 0.00625 0.00296 0.00361 0.00293 1.08472 0.90838 0.28512 0.28569 0.37093 1.04644 0.61453 0.61161 0.76460 0.93348 0.23679 0.42703 0.51122 -0.33197 -0.01720 -0.03441 -0.02837 0.00317 0.00649 0.00065 0.00785 0.00716 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 0.270120 -0.406012 -0.439625 -0.491345 -0.128484 0.257201 -0.225451 0.281310 0.231749 0.483373 0.111026 0.289857 0.193049 -0.325584 -0.151701 -0.282665 0.261369 0.269115 -0.432806 0.303023 0.228843 -0.604423 0.270195 0.224785 0.256386 0.237375 0.252841 0.173949 -0.471797 -0.291315 0.041027 0.164539 0.143989 0.306088 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.480276 -0.471344 -0.464727 -0.421788 -0.419443 -0.123484 -0.090457 -0.042836 -0.033189 -0.002720 1.425828 2.355957 2.414693 1.236284 1.217342 2.698129 2.478319 1.548634 1.291706 0.211107 9.144564496044D+02 -3.5937 5.3807 2.0225 6.7792 -73.7548 -92.7182 -106.9388 3.6780 -0.0361 -6.0085 17.3825 -1.5810 -15.8016 3.6780 -0.0361 -6.0085 -55.8971 51.4091 -0.0651 3.4004 7.7205 2.5415 -29.9312 -5.7180 4.0744 -6.2160 -3105.6370 -1694.6041 -674.1487 105.1432 18.1234 83.5272 -56.7705 15.4857 -5.1476 -811.0873 -656.5580 -495.2507 -22.7975 6.8771 14.5973 0 -917.8239418 2.929E-9 7.062E-6 12.9234773,-1.1753995,-11.7480778,2.7344721,-0.0268677,-4.4671502 C01 [X(C11H15B1N3O4)] -1.5903741 2.0983261 0.72959 -0.000002581 0.000000264 -0.000014932 0.000001429 -0.000004666 -0.000010321 0.000001347 0.000012100 -0.000007916 -0.000006033 -0.000001837 -0.000014294 0.000004201 -0.000003801 0.000002805 -0.000003083 -0.000002671 -0.000002107 -0.000002238 0.000000264 -0.000010960 -0.000002196 -0.000000778 -0.000020354 -0.000000129 0.000000780 -0.000012909 -0.000004159 0.000014994 0.000010155 -0.000000367 -0.000000568 0.000008620 -0.000001843 -0.000004589 -0.000003729 0.000006454 -0.000000956 -0.000009619 -0.000005063 0.000006616 0.000005903 -0.000002981 -0.000011978 -0.000004879 0.000000544 0.000005247 0.000003949 -0.000000176 0.000006240 -0.000004121 -0.000002581 0.000005433 -0.000003661 0.000002161 -0.000004946 0.000000957 -0.000000709 -0.000002832 -0.000002523 -0.000000224 -0.000005551 -0.000006325 -0.000000119 -0.000001028 0.000004583 -0.000000446 0.000010127 0.000002512 0.000002753 0.000006478 0.000007223 0.000000946 -0.000011774 0.000002493 0.000004207 -0.000007858 0.000009082 0.000001019 -0.000000182 0.000006765 0.000001004 0.000000088 -0.000002291 0.000004032 -0.000017325 0.000013690 -0.000005654 -0.000003999 0.000014872 -0.000002074 -0.000002404 0.000014755 0.000007099 -0.000007437 0.000010086 0.000006581 0.000014724 0.000002494 -0.000001122 0.000013829 0.000009998 248.94639999999998 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,13,29,30,31,32,34,33/E:(4,5)(8,9)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4,16.1,17.1,18.1/rA:34nHC3C3C3C3HC3HHB4HC3N4CCCHHCHHCHHHHHHNNO1O1OO1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s10s30;s30;/rC:2.8729,3.7027,-.3742;2.0404,3.0175,-.2746;2.2749,1.6526,-.1943;.7404,3.4959,-.2197;1.2258,.7308,-.0714;3.2986,1.2972,-.2368;-.3216,2.6087,-.1016;.5441,4.5596,-.2694;-1.3322,2.9954,-.0595;1.6331,-.7711,.0663;-.8897,-.6231,-.0659;-.0768,1.2469,-.0425;-1.233,.34,.0828;-1.8685,.3917,1.4519;-2.2624,.5261,-1.0105;-2.9374,-.6827,1.5698;-1.0702,.2643,2.1826;-2.2851,1.3948,1.5632;-3.3297,-.5513,-.9065;-1.7232,.4915,-1.957;-2.6916,1.5196,-.8815;-3.9904,-.5494,.4712;-3.3882,-.5977,2.5603;-2.465,-1.6703,1.5212;-4.0635,-.3653,-1.6929;-2.8837,-1.5293,-1.1157;-4.7086,-1.3675,.542;-4.5504,.3822,.6094;1.1373,-1.818,-.9732;2.915,-1.1909,.7745;-.0818,-2.0067,-.9634;1.907,-2.3818,-1.7091;1.8362,-1.4564,1.4538;4.0199,-1.3886,1.0919; Gaussian 16 GINC-IRENE4617 PENASFRA no2_benzopiperidine_prot 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:22,2,4,16,19,3,7,14,15,5,12,10,13,29,30,31,32,34,33/E:(4,5)(8,9)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4,16.1,17.1,18.1/rA:34nHC3C3C3C3HC3HHB4HC3N4CCCHHCHHCHHHHHHNNO1O1OO1/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s10s30;s30;/rC:2.8729,3.7027,-.3742;2.0404,3.0175,-.2746;2.2749,1.6526,-.1943;.7404,3.4959,-.2197;1.2258,.7308,-.0714;3.2986,1.2972,-.2368;-.3216,2.6087,-.1016;.5441,4.5596,-.2694;-1.3322,2.9954,-.0595;1.6331,-.7711,.0663;-.8897,-.6231,-.0659;-.0768,1.2469,-.0425;-1.233,.34,.0828;-1.8685,.3917,1.4519;-2.2624,.5261,-1.0105;-2.9374,-.6827,1.5698;-1.0702,.2643,2.1826;-2.2851,1.3948,1.5632;-3.3297,-.5513,-.9065;-1.7232,.4915,-1.957;-2.6916,1.5196,-.8815;-3.9904,-.5494,.4712;-3.3882,-.5977,2.5603;-2.465,-1.6703,1.5212;-4.0635,-.3653,-1.6929;-2.8837,-1.5293,-1.1157;-4.7086,-1.3675,.542;-4.5504,.3822,.6094;1.1373,-1.818,-.9732;2.915,-1.1909,.7745;-.0818,-2.0067,-.9634;1.907,-2.3818,-1.7091;1.8362,-1.4564,1.4538;4.0199,-1.3886,1.0919; no2_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 1 2 2 3 3 4 4 5 5 7 7 10 10 11 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 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 1.0828 1.3872 1.3863 1.402 1.0845 1.3889 1.0829 1.5622 1.4014 1.0828 1.3849 1.5564 1.5235 1.0333 1.4748 1.5103 1.5131 1.5201 1.0897 1.0918 1.5201 1.0899 1.0899 1.5276 1.0915 1.0958 1.5279 1.0916 1.095 1.0909 1.0957 1.2336 1.205 1.3022 1.1665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 5 5 7 11 11 11 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 12 12 12 13 13 13 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 29 30 30 7 13 13 12 14 15 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 34 119.8658 120.4173 119.7161 121.7036 118.6689 119.6255 120.0047 120.471 119.5243 116.409 117.0801 126.4792 119.2648 119.773 120.962 120.3166 121.6859 113.15 121.7041 120.2682 118.0144 107.4829 107.5901 103.6911 112.6985 113.3507 111.3778 110.0002 107.1908 106.5223 112.3631 111.9145 108.5739 109.9414 106.6803 107.1278 112.597 111.1917 109.0598 111.541 107.7991 109.2921 111.1712 110.1175 106.7702 111.3688 107.5727 109.5091 111.0184 110.4612 106.7602 110.503 109.9742 109.6215 110.0132 109.6267 107.0362 114.3575 121.2761 124.3661 66.5239 165.973 127.464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 30 30 5 5 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 29 29 29 29 30 30 30 30 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 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 29 30 29 30 7 13 7 13 5 13 5 13 31 32 31 32 33 34 33 34 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 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 -179.6826 -0.1968 0.6474 -179.8669 179.5363 -0.3982 -0.7955 179.2699 -177.6374 0.4511 2.8817 -179.0298 179.9846 -0.1684 -0.0802 179.7668 -120.949 32.7062 61.1678 -145.177 -1.44 179.9087 176.4307 -2.2206 1.3213 -179.9981 -178.8344 -0.1537 -66.1436 114.0333 138.1049 -41.7182 107.5452 -68.4564 -97.0771 86.9213 -11.7508 106.6207 -125.7213 169.5489 -72.0796 55.5784 -54.7192 67.7219 -176.2026 -173.028 -50.5868 65.4887 58.2816 -179.2773 -63.2018 56.9393 -65.4333 177.8833 173.1684 50.7958 -65.8876 -58.4894 179.138 62.4547 -56.3376 -178.6492 65.6642 -175.6681 62.0203 -53.6663 61.8679 -60.4437 -176.1302 56.6396 178.5038 -65.8311 175.438 -62.6977 52.9673 -61.829 60.0353 175.7003 54.8405 176.4874 -66.0919 175.1918 -63.1614 54.2593 -66.6839 54.9629 172.3836 -54.9844 -176.6082 65.945 -174.8289 63.5473 -53.8995 66.9364 -54.6875 -172.1343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00297 0.00483 0.00533 0.00584 0.00879 0.00972 0.01517 0.01679 0.01770 0.01792 0.01964 0.02147 0.02410 0.02420 0.02693 0.02811 0.02851 0.03778 0.03874 0.03902 0.03950 0.04078 0.04249 0.04435 0.04808 0.04945 0.05377 0.05469 0.05681 0.06343 0.06510 0.06958 0.07061 0.07348 0.07545 0.07692 0.08026 0.08293 0.08772 0.10041 0.10414 0.10674 0.11412 0.11958 0.12246 0.12474 0.12801 0.13200 0.14207 0.16892 0.17315 0.18407 0.18698 0.19275 0.19423 0.20786 0.21465 0.23576 0.24672 0.25892 0.26405 0.26740 0.27039 0.27857 0.28469 0.28971 0.29510 0.30740 0.33376 0.33506 0.33630 0.34195 0.34441 0.34477 0.34605 0.34684 0.34763 0.35155 0.35332 0.36319 0.36554 0.36697 0.37223 0.37376 0.38158 0.41087 0.43212 0.45948 0.47917 0.48581 0.52194 0.59561 0.75706 0.85314 0.97252 1.21227 Angle between quadratic step and forces= 69.06 degrees. 1 2 0.00016226 0.00000001 0.00000001 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 D95 D96 2.04622 2.62148 2.61972 2.64934 2.04934 2.62460 2.04635 2.95212 2.64835 2.04623 2.61709 2.94118 2.87897 1.95257 2.78688 2.85401 2.85933 2.87266 2.05930 2.06328 2.87266 2.05968 2.05953 2.88683 2.06273 2.07080 2.88733 2.06282 2.06927 2.06155 2.07049 2.33125 2.27705 2.46072 2.20430 2.09205 2.10168 2.08944 2.12413 2.07116 2.08786 2.09448 2.10262 2.08609 2.03172 2.04343 2.20748 2.08156 2.09043 2.11119 2.09992 2.12382 1.97484 2.12414 2.09908 2.05974 1.87593 1.87780 1.80975 1.96696 1.97834 1.94391 1.91987 1.87083 1.85916 1.96111 1.95328 1.89497 1.91884 1.86192 1.86973 1.96519 1.94066 1.90345 1.94676 1.88145 1.90751 1.94030 1.92191 1.86349 1.94375 1.87750 1.91129 1.93764 1.92791 1.86332 1.92864 1.91941 1.91326 1.92009 1.91335 1.86813 1.99592 2.11667 2.17060 1.16106 2.89678 2.22467 -3.13605 -0.00344 0.01130 -3.13927 3.13350 -0.00695 -0.01388 3.12885 -3.10036 0.00787 0.05030 -3.12466 3.14132 -0.00294 -0.00140 3.13752 -2.11096 0.57083 1.06758 -2.53382 -0.02513 3.14000 3.07930 -0.03876 0.02306 -3.14156 -3.12125 -0.00268 -1.15442 1.99026 2.41038 -0.72812 1.87702 -1.19479 -1.69432 1.51706 -0.20509 1.86088 -2.19425 2.95919 -1.25803 0.97003 -0.95503 1.18197 -3.07531 -3.01991 -0.88291 1.14299 1.01720 -3.12898 -1.10308 0.99378 -1.14203 3.10465 3.02236 0.88655 -1.14995 -1.02083 3.12655 1.09004 -0.98328 -3.11802 1.14606 -3.06599 1.08246 -0.93665 1.07980 -1.05494 -3.07405 0.98855 3.11548 -1.14897 3.06197 -1.09428 0.92445 -1.07912 1.04781 3.06655 0.95715 3.08029 -1.15352 3.05767 -1.10237 0.94700 -1.16385 0.95928 3.00866 -0.95966 -3.08239 1.15096 -3.05134 1.10911 -0.94072 1.16826 -0.95448 -3.00431 -0.00000 -0.00001 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 0.00001 -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 0.00002 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00006 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00008 -0.00009 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00013 0.00010 0.00012 0.00009 0.00001 0.00040 0.00005 0.00044 -0.00010 -0.00016 -0.00015 -0.00010 -0.00016 -0.00015 0.00005 0.00001 0.00003 0.00008 0.00005 0.00007 0.00004 0.00001 0.00002 -0.00016 -0.00022 -0.00019 -0.00014 -0.00020 -0.00017 -0.00010 -0.00017 -0.00014 0.00001 0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00010 0.00010 0.00014 0.00014 0.00014 0.00018 0.00015 0.00015 0.00019 0.00001 0.00003 0.00004 0.00001 0.00003 0.00003 0.00002 0.00004 0.00005 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00006 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00008 -0.00009 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00013 0.00010 0.00012 0.00009 0.00001 0.00040 0.00005 0.00044 -0.00010 -0.00016 -0.00015 -0.00010 -0.00016 -0.00015 0.00005 0.00001 0.00003 0.00008 0.00005 0.00007 0.00004 0.00001 0.00002 -0.00016 -0.00022 -0.00019 -0.00014 -0.00020 -0.00017 -0.00010 -0.00017 -0.00014 0.00001 0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00010 0.00010 0.00014 0.00014 0.00014 0.00018 0.00015 0.00015 0.00019 0.00001 0.00003 0.00004 0.00001 0.00003 0.00003 0.00002 0.00004 0.00005 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 2.04622 2.62147 2.61973 2.64936 2.04934 2.62460 2.04635 2.95210 2.64835 2.04622 2.61709 2.94121 2.87897 1.95257 2.78687 2.85405 2.85934 2.87265 2.05930 2.06328 2.87265 2.05967 2.05953 2.88682 2.06272 2.07080 2.88734 2.06282 2.06928 2.06154 2.07049 2.33126 2.27705 2.46068 2.20430 2.09206 2.10168 2.08943 2.12413 2.07119 2.08783 2.09448 2.10260 2.08610 2.03170 2.04343 2.20750 2.08154 2.09043 2.11121 2.09999 2.12378 1.97481 2.12413 2.09908 2.05974 1.87592 1.87775 1.80978 1.96698 1.97838 1.94388 1.91985 1.87082 1.85919 1.96109 1.95329 1.89498 1.91880 1.86194 1.86972 1.96525 1.94066 1.90342 1.94676 1.88145 1.90750 1.94030 1.92191 1.86350 1.94372 1.87753 1.91129 1.93764 1.92791 1.86333 1.92864 1.91942 1.91325 1.92011 1.91333 1.86814 1.99588 2.11669 2.17060 1.16108 2.89674 2.22468 -3.13604 -0.00341 0.01130 -3.13926 3.13348 -0.00696 -0.01389 3.12886 -3.10034 0.00789 0.05030 -3.12465 3.14131 -0.00295 -0.00142 3.13750 -2.11105 0.57076 1.06749 -2.53389 -0.02516 3.13996 3.07926 -0.03879 0.02309 -3.14152 -3.12122 -0.00265 -1.15429 1.99035 2.41050 -0.72803 1.87703 -1.19439 -1.69427 1.51750 -0.20519 1.86072 -2.19440 2.95908 -1.25819 0.96987 -0.95498 1.18198 -3.07529 -3.01982 -0.88286 1.14306 1.01725 -3.12897 -1.10305 0.99362 -1.14225 3.10445 3.02222 0.88635 -1.15013 -1.02093 3.12638 1.08990 -0.98327 -3.11801 1.14606 -3.06594 1.08250 -0.93661 1.07983 -1.05491 -3.07402 0.98865 3.11558 -1.14883 3.06212 -1.09414 0.92463 -1.07897 1.04796 3.06673 0.95716 3.08031 -1.15349 3.05768 -1.10235 0.94704 -1.16383 0.95932 3.00871 -0.95972 -3.08247 1.15088 -3.05141 1.10902 -0.94082 1.16817 -0.95458 -3.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000918 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.290583e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 10 10 11 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 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 1.0828 1.3872 1.3863 1.402 1.0845 1.3889 1.0829 1.5622 1.4014 1.0828 1.3849 1.5564 1.5235 1.0333 1.4748 1.5103 1.5131 1.5201 1.0897 1.0918 1.5201 1.0899 1.0899 1.5276 1.0915 1.0958 1.5279 1.0916 1.095 1.0909 1.0957 1.2336 1.205 1.3022 1.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 5 5 7 11 11 11 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 12 12 12 13 13 13 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 29 30 30 7 13 13 12 14 15 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 34 119.8658 120.4173 119.7161 121.7036 118.6689 119.6255 120.0047 120.471 119.5243 116.409 117.0801 126.4792 119.2648 119.773 120.962 120.3166 121.6859 113.15 121.7041 120.2682 118.0144 107.4829 107.5901 103.6911 112.6985 113.3507 111.3778 110.0002 107.1908 106.5223 112.3631 111.9145 108.5739 109.9414 106.6803 107.1278 112.597 111.1917 109.0598 111.541 107.7991 109.2921 111.1712 110.1175 106.7702 111.3688 107.5727 109.5091 111.0184 110.4612 106.7602 110.503 109.9742 109.6215 110.0132 109.6267 107.0362 114.3575 121.2761 124.3661 66.5239 165.973 127.464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 30 30 5 5 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 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 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 29 29 29 29 30 30 30 30 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 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 29 30 29 30 7 13 7 13 5 13 5 13 31 32 31 32 33 34 33 34 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 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 -179.6826 -0.1968 0.6474 -179.8669 179.5363 -0.3982 -0.7955 179.2699 -177.6374 0.4511 2.8817 -179.0298 179.9846 -0.1684 -0.0802 179.7668 -120.949 32.7062 61.1678 -145.177 -1.44 179.9087 176.4307 -2.2206 1.3213 -179.9981 -178.8344 -0.1537 -66.1436 114.0333 138.1049 -41.7182 107.5452 -68.4564 -97.0771 86.9213 -11.7508 106.6207 -125.7213 169.5489 -72.0796 55.5784 -54.7192 67.7219 -176.2026 -173.028 -50.5868 65.4887 58.2816 -179.2773 -63.2018 56.9393 -65.4333 177.8833 173.1684 50.7958 -65.8876 -58.4894 179.138 62.4547 -56.3376 -178.6492 65.6642 -175.6681 62.0203 -53.6663 61.8679 -60.4437 -176.1302 56.6396 178.5038 -65.8311 175.438 -62.6977 52.9673 -61.829 60.0353 175.7003 54.8405 176.4874 -66.0919 175.1918 -63.1614 54.2593 -66.6839 54.9629 172.3836 -54.9844 -176.6082 65.945 -174.8289 63.5473 -53.8995 66.9364 -54.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.082813 0.000000 2.143106 1.387229 0.000000 2.148092 1.386297 2.398500 0.000000 3.411321 2.435994 1.401971 2.811245 0.000000 2.446742 2.131650 1.084464 3.373218 2.155163 0.000000 3.387713 2.403430 2.768538 1.388880 2.433512 3.852855 0.000000 2.483657 2.148711 3.384066 1.082879 3.894076 4.269834 2.141010 0.000000 4.275797 3.379538 3.851281 2.138184 3.416396 4.935530 1.082816 2.451847 0.000000 4.663285 3.825664 2.520758 4.368666 1.562192 2.672780 3.907925 5.451134 4.795279 0.000000 5.741540 4.677971 3.900034 4.432450 2.511663 4.610733 3.281517 5.381256 3.645420 2.530576 0.000000 3.852586 2.769823 2.391328 2.399415 1.401445 3.381413 1.384903 3.378083 2.152542 2.647213 2.039136 0.000000 5.326889 4.244106 3.755742 3.734337 2.494488 4.642670 2.451826 4.592108 2.660997 3.074007 1.033254 1.474755 0.000000 6.064579 5.015556 4.633395 4.385962 3.465614 5.511015 3.117884 5.114239 3.057966 3.941233 2.071651 2.484911 1.510278 0.000000 6.071889 5.026266 4.745805 4.296713 3.618218 5.667306 2.988284 4.969443 2.804794 4.244646 2.024141 2.496648 1.513094 2.497273 0.000000 7.534711 6.470931 5.977861 5.847188 4.693005 6.787670 4.524317 6.556406 4.331297 4.812270 2.621538 3.808680 2.482385 1.520144 2.928288 0.000000 5.823056 4.826367 4.332075 4.414994 3.251096 5.099681 3.357656 5.202693 3.543229 3.585836 2.424007 2.627392 2.107443 1.089737 3.418401 2.181495 0.000000 5.973686 4.971981 4.893765 4.092274 3.929269 5.867461 2.846061 4.623726 2.470441 4.720560 2.945018 2.734324 2.100227 1.091839 2.716435 2.177583 1.771333 0.000000 7.540131 6.478795 6.064380 5.780786 4.805631 6.913794 4.436462 6.444750 4.157721 5.062008 2.581730 3.815929 2.483796 2.930229 1.520144 2.510632 3.913183 3.313347 0.000000 5.825992 4.834937 4.521114 4.256047 3.508505 5.369095 3.144775 4.953669 3.165881 4.117359 2.348045 2.635638 2.103363 3.413484 1.089934 3.910497 4.196958 3.677485 2.184508 0.000000 5.999005 5.000468 5.015627 4.015300 4.077335 6.028935 2.722366 4.481847 2.168342 4.984808 2.915984 2.759597 2.109158 2.719211 1.089857 3.304461 3.686894 2.481415 2.167121 1.775261 0.000000 8.117942 7.046303 6.674320 6.262754 5.398385 7.552590 4.874567 6.871145 4.462405 5.642445 3.147788 4.336669 2.923201 2.519887 2.517529 1.527643 3.481214 2.807255 1.527911 3.481378 2.792310 0.000000 8.142864 7.111687 6.687496 6.444439 5.475366 7.491840 5.173985 7.075883 4.899056 5.609199 3.624941 4.598048 3.414963 2.125264 3.909058 1.091547 2.501747 2.486184 3.467606 4.936090 4.100476 2.174769 0.000000 7.807385 6.745318 6.037515 6.324110 4.682264 6.716836 5.053412 7.146532 5.054732 4.440661 2.469233 4.081456 2.761891 2.147642 3.357744 1.095819 2.474982 3.070672 2.809510 4.161926 3.999911 2.164730 1.755718 0.000000 8.148805 7.121374 6.818655 6.336958 5.639861 7.686725 5.037746 6.892923 4.628443 5.975865 3.575859 4.606178 3.415021 3.909075 2.122360 3.466183 4.937209 4.106518 1.091599 2.506203 2.468467 2.173136 4.312795 3.819525 0.000000 7.814273 6.754865 6.130655 6.260112 4.804852 6.854394 4.971454 7.038555 4.898483 4.730043 2.428827 4.091123 2.766832 3.363503 2.149809 2.816296 4.169445 4.010643 1.095012 2.477534 3.063843 2.168708 3.825625 2.673630 1.754997 0.000000 9.166591 8.089794 7.644149 7.343305 6.324270 8.474839 5.955637 7.961183 5.549467 6.387409 3.937987 5.350689 3.899486 3.462448 3.461167 2.159254 4.311877 3.814020 2.159984 4.314355 3.798623 1.090923 2.531753 2.466637 2.532851 2.470707 0.000000 8.191451 7.153038 6.988956 6.194788 5.826664 7.947387 4.831713 6.646648 4.199200 6.313542 3.855857 4.602799 3.359186 2.811109 2.807081 2.158304 3.821107 2.658390 2.158605 3.819925 2.640364 1.095656 2.473273 3.064815 2.469124 3.067196 1.758109 0.000000 5.818088 4.968540 3.734470 5.381670 2.705082 3.862441 4.741705 6.443722 5.486491 1.556403 2.521801 3.425449 3.374995 4.449562 4.129670 4.935454 4.378062 5.335523 4.643578 3.805812 5.080174 5.476226 5.869766 4.384035 5.447638 4.033839 6.055813 6.300422 0.000000 5.026818 4.424512 3.071473 5.261428 2.694750 2.713072 5.067531 6.307060 6.021509 1.523486 3.937524 3.944740 4.475272 5.083822 5.739283 5.927979 4.470054 5.860717 6.498504 5.639533 6.443794 6.941761 6.578002 5.452612 7.447755 6.108330 7.629137 7.631099 2.570563 0.000000 6.455680 5.497427 4.420026 5.613152 3.162217 4.782412 4.701303 6.632536 5.234625 2.351179 1.836453 3.381416 2.815513 3.844281 3.342516 4.040383 4.003945 4.775833 3.559514 3.150002 4.387751 4.411272 5.033287 3.459174 4.368113 2.846339 4.907341 5.305575 1.233646 3.559020 0.000000 6.303757 5.588297 4.325149 6.174656 3.582532 4.199995 5.697030 7.219015 6.490571 2.412802 3.689781 4.458758 4.525386 5.651444 5.131079 6.091497 5.568703 6.522594 5.605145 4.636342 6.087100 6.549124 7.032030 5.482236 6.301862 4.901981 7.061306 7.396840 1.204964 2.933044 2.156853 0.000000 5.570742 4.800546 3.546119 5.340996 2.735447 3.546743 4.858030 6.389956 5.669843 1.560785 3.230232 3.634047 3.811430 4.140123 5.177010 4.837289 3.455280 5.012605 5.751213 5.300688 5.900075 5.978119 5.408850 4.307011 6.774871 5.374452 6.608589 6.699423 2.551313 1.302156 3.134386 3.296231 0.000000 5.420907 5.019884 3.734715 6.027658 3.694823 3.082070 6.020893 7.022458 7.013502 2.670177 5.101991 5.001535 5.621336 6.162179 6.895863 7.009317 5.461703 6.908082 7.662288 6.768560 7.575977 8.078037 7.593467 6.505150 8.610661 7.249297 8.745796 8.764608 3.571846 1.166463 4.629268 3.646410 2.214508 0.000000 0.5056759 0.3168066 0.2398070 1 -917.823941843 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= 3.12D-14 1.00D-09 XBig12= 1.01D+02 3.63D+00. AX will form 50 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.12D-14 1.00D-09 XBig12= 3.04D+01 1.52D+00. 102 vectors produced by pass 2 Test12= 3.12D-14 1.00D-09 XBig12= 8.05D-01 9.86D-02. 102 vectors produced by pass 3 Test12= 3.12D-14 1.00D-09 XBig12= 1.32D-02 1.34D-02. 102 vectors produced by pass 4 Test12= 3.12D-14 1.00D-09 XBig12= 1.50D-04 1.31D-03. 102 vectors produced by pass 5 Test12= 3.12D-14 1.00D-09 XBig12= 1.25D-06 1.39D-04. 102 vectors produced by pass 6 Test12= 3.12D-14 1.00D-09 XBig12= 9.17D-09 9.95D-06. 50 vectors produced by pass 7 Test12= 3.12D-14 1.00D-09 XBig12= 6.45D-11 6.01D-07. 4 vectors produced by pass 8 Test12= 3.12D-14 1.00D-09 XBig12= 4.10D-13 4.28D-08. 3 vectors produced by pass 9 Test12= 3.12D-14 1.00D-09 XBig12= 2.62D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 771 with 105 vectors. Isotropic polarizability for W= 0.000000 188.81 Bohr**3. 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389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 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 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|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 0.27035 0.48577 -0.00431 -0.04655 0.01067 0.00864 0.00532 1.10442 0.88465 0.23852 0.23739 0.16267 0.75955 0.53471 0.53301 0.42314 0.45888 0.20879 0.18704 0.34067 0.21820 0.01158 0.04192 0.00287 0.00375 0.00664 0.00748 0.01783 0.02228 1.10446 0.88467 0.23223 0.23869 0.16353 0.75940 0.52592 0.53176 0.42156 0.46242 0.24465 0.18650 0.34923 0.14138 0.08765 0.01817 0.02765 0.00405 0.00448 0.01050 0.02062 0.02012 1.10445 0.88464 0.23933 0.23705 0.15994 0.76138 0.53560 0.53412 0.41637 0.45748 0.15066 0.26734 0.33308 0.23795 -0.04377 0.13663 0.02023 0.00383 0.01027 0.00453 0.02164 0.01859 1.10435 0.88479 0.22959 0.23367 0.17666 0.74660 0.52189 0.54621 0.45437 0.41658 0.18109 0.23551 0.39070 -0.26572 -0.08773 0.28495 0.01961 0.00379 0.01184 0.00482 0.01918 0.01574 0.27160 0.48642 0.00971 -0.04986 0.01428 0.00516 0.00548 1.10437 0.88463 0.23746 0.23527 0.17072 0.75349 0.53105 0.52428 0.43766 0.46100 0.25550 0.14693 0.35990 0.01406 0.18801 -0.14953 0.01441 0.00409 0.00468 0.01054 0.02154 0.01539 0.27050 0.48521 -0.00777 -0.05381 0.00442 0.01499 0.00516 0.27086 0.48304 0.02405 -0.03529 0.01402 0.00582 0.00574 1.13249 0.85415 0.12526 0.20140 0.13199 0.66285 0.29853 0.43554 0.33875 0.13012 0.03542 -0.04423 -0.00338 -0.00450 -0.03728 0.02187 -0.00173 0.05599 0.02689 0.07542 0.04915 0.03193 0.25596 0.37634 0.01614 0.19637 0.00896 0.02698 0.00822 1.10449 0.88466 0.20878 0.22693 0.19028 0.75402 0.49141 0.51643 0.47689 0.41811 0.10501 0.14457 0.37980 -0.13469 -0.08047 0.02524 -0.08838 0.00592 0.01156 0.01141 0.02414 0.03405 1.09543 0.89590 0.25655 0.27051 0.25727 0.85912 0.59925 0.61927 0.60617 0.68957 0.40806 0.42707 0.39740 -0.46643 -0.11524 0.04152 -0.07107 0.00914 0.00872 0.00471 0.00632 0.00770 1.10450 0.88473 0.22097 0.23120 0.17290 0.74746 0.52808 0.54714 0.43635 0.49717 0.28805 0.32228 0.16916 0.02095 0.03913 0.04714 -0.00276 0.01744 0.02186 0.00612 0.01414 0.01158 1.10449 0.88476 0.20021 0.22997 0.19504 0.74691 0.49073 0.54408 0.47653 0.50467 0.21571 0.31921 0.24827 -0.08165 0.00206 -0.00392 0.00384 0.01294 0.02453 0.00530 0.01521 0.01282 1.10428 0.88500 0.20917 0.21099 0.22080 0.73050 0.51042 0.50949 0.52544 0.49844 0.23767 0.27101 0.34521 0.00876 -0.03790 -0.01684 0.01337 0.01565 0.01130 0.00379 0.00941 0.01670 0.27225 0.46791 -0.01450 -0.00800 0.00854 0.00450 0.00792 0.27289 0.45970 -0.00630 -0.01596 0.00555 0.01191 0.00310 1.10428 0.88499 0.21172 0.21217 0.21736 0.72984 0.51121 0.51179 0.52352 0.50372 0.28543 0.27875 0.28264 0.14431 0.02207 0.00577 -0.05350 0.01318 0.01413 0.00679 0.00801 0.01465 0.27182 0.46518 -0.03399 -0.02680 0.00538 0.00428 0.01112 0.27384 0.46172 0.00741 0.00721 0.00539 0.01196 0.00362 1.10429 0.88504 0.21258 0.22290 0.20380 0.72942 0.51070 0.52513 0.50521 0.49955 0.27153 0.38682 0.18536 0.34242 -0.02946 0.06101 -0.06967 0.01632 0.01426 0.00601 0.00511 0.01608 0.27044 0.47240 -0.00073 -0.03479 0.00617 0.00465 0.01167 0.27113 0.47707 0.01703 -0.01153 0.00567 0.01154 0.00429 0.27038 0.47355 0.00002 -0.02288 0.00880 0.00481 0.00895 0.27117 0.47153 0.00944 -0.01117 0.00576 0.01144 0.00446 0.27200 0.47545 0.00185 -0.02443 0.00838 0.00951 0.00440 0.27200 0.48035 0.02898 0.02341 0.00639 0.01052 0.00440 1.09575 0.89570 0.25108 0.24775 0.25200 0.91583 0.58219 0.57656 0.58303 0.53755 0.16567 0.33869 0.32012 0.17215 0.18433 0.06268 0.15982 0.01962 0.03547 0.01066 0.03135 0.03381 1.09579 0.89553 0.24745 0.22597 0.27514 0.92244 0.56741 0.53070 0.62563 0.61606 0.01235 0.34984 0.30894 0.20491 0.14490 0.05788 0.08545 0.01556 0.04632 0.00520 0.02338 0.03446 1.08466 0.90854 0.25907 0.34254 0.34761 1.02642 0.57251 0.70942 0.71985 0.92519 0.24873 0.56820 0.57194 -0.20710 -0.04999 -0.03789 -0.04953 0.00250 0.00412 0.00034 0.00719 0.00467 1.08469 0.90849 0.34109 0.30805 0.29661 1.03589 0.71409 0.65110 0.63182 0.92610 0.43643 0.43787 0.38739 -0.29065 -0.03972 -0.00624 -0.00896 0.00420 0.00595 0.00374 0.00292 0.00459 1.08474 0.90846 0.27527 0.33567 0.32625 1.04145 0.60896 0.70393 0.69256 0.91886 0.32986 0.52640 0.41653 -0.27005 -0.05203 -0.02941 0.01873 0.00409 0.00625 0.00296 0.00361 0.00293 1.08472 0.90838 0.28512 0.28569 0.37093 1.04644 0.61453 0.61161 0.76460 0.93348 0.23679 0.42703 0.51122 -0.33197 -0.01720 -0.03441 -0.02837 0.00317 0.00649 0.00065 0.00785 0.00716 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 0.270120 -0.406012 -0.439625 -0.491345 -0.128484 0.257201 -0.225451 0.281310 0.231749 0.483373 0.111026 0.289857 0.193049 -0.325584 -0.151701 -0.282665 0.261369 0.269115 -0.432806 0.303023 0.228843 -0.604423 0.270195 0.224785 0.256386 0.237375 0.252841 0.173949 -0.471797 -0.291316 0.041027 0.164539 0.143989 0.306088 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 -0.135892 -0.182424 -0.210035 -0.128484 0.006298 0.483373 0.289857 0.304075 0.204900 0.380165 0.212315 0.060954 -0.177633 -0.471797 -0.291316 0.041027 0.164539 0.143989 0.306088 1.00000 230.535 1.433 196.152 -3.498 -1.503 139.737 230.477 -4.193 189.471 -9.345 -0.728 146.435 -0.0003 0.0005 0.0006 18.5820 27.8417 35.5737 65.8672 73.5814 84.7394 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 64.9386 72.8202 84.2212 104.1217 107.8472 122.0524 138.5430 179.4771 207.6485 217.1209 258.3460 263.6247 294.4161 305.1046 323.7778 348.6112 365.6227 409.9118 472.0294 489.6584 498.0413 507.0256 551.3728 560.9657 601.8845 648.8083 657.0659 698.2866 744.6557 770.2793 795.4805 800.9354 816.6508 833.5474 857.9445 898.6879 912.7983 917.8549 936.0362 973.9812 983.0567 1009.9013 1034.3951 1041.3863 1047.6111 1053.7755 1060.0950 1093.6344 1110.1448 1138.6936 1170.2001 1187.1334 1210.2668 1220.9187 1240.3728 1247.1405 1270.6019 1302.3103 1313.5958 1320.6452 1345.5205 1368.4756 1373.7182 1406.7494 1409.8390 1418.5566 1436.4631 1454.0136 1483.7771 1489.0949 1495.2882 1504.9666 1518.9710 1526.3939 1539.0551 1562.6124 1576.4326 1648.4977 1651.8206 1694.6552 1863.0496 3053.1432 3060.9251 3065.8327 3107.2949 3109.2993 3125.1785 3126.3452 3129.2729 3173.9885 3184.3537 3204.4489 3217.9285 3229.7866 3238.3234 3267.4150 7.9034 9.5249 4.5441 4.2386 3.8273 9.0099 5.6595 8.7470 6.5773 4.7233 5.4552 4.6909 2.2598 7.3765 3.7397 4.4967 5.6075 2.4146 3.1825 4.2377 3.2975 7.9030 3.1520 1.9570 9.8225 5.8701 5.1090 8.3452 10.0302 4.0101 1.5474 2.1173 8.3642 1.4780 3.4984 1.7407 1.5940 2.0534 1.8751 8.4497 1.4543 1.4123 3.6384 3.6758 1.3999 2.7774 2.0094 2.3054 1.9071 2.3307 1.1022 2.1075 1.1944 4.7233 3.0719 1.5206 2.7629 1.4180 2.9845 1.2143 1.6949 1.3393 1.3502 1.3717 1.4241 1.3985 1.2509 1.2821 1.6650 3.0847 1.3371 1.1756 1.1045 1.1771 1.9189 1.1232 1.4390 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