Gaussian 16 GINC-IRENE4790 PENASFRA f_benzopiperidine_h2_2 ES64L-G16RevC.02 15-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=(maxstep=5) freq scf=qc wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=checkpoint guess=tcheck 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 0 194.93220639999993 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,15.4/rA:31nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.2906,-1.7117,-.2458;-3.2484,-1.4158,-.1952;-2.9123,-.1102,.1462;-2.2526,-2.3466,-.4761;-1.5848,.312,.2272;-3.6937,.6127,.3565;-.9191,-1.9659,-.4039;-2.5094,-3.3617,-.755;-.1378,-2.6837,-.6304;-1.0984,1.8127,.6336;-.3642,1.7606,1.6345;.7366,.7503,.3635;-.6259,-.6566,-.0503;.7857,-.2201,.034;1.5726,-.9755,1.0658;1.4708,-.1797,-1.2992;2.9563,-.3652,1.2199;.9926,-.9302,1.9873;1.6257,-2.0151,.7303;2.86,.4237,-1.1616;.8273,.4101,-1.9503;1.5129,-1.2075,-1.6661;3.6932,-.3198,-.1176;3.5088,-.9559,1.9534;2.8621,.6457,1.6331;3.341,.3964,-2.1416;2.7633,1.4785,-.8835;4.6629,.1664,.004;3.8871,-1.3435,-.459;-2.184,2.6835,.8313;-.2608,2.3077,-.4648; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_benzopiperidine_h2_2.log nprocshared=128 mem=30GB chk=f_benzopiperidine_h2_2.chk # opt=(maxstep=5) freq scf=qc wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=5,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,8=3,38=6,53=13/8 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=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=2,14=-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=300,8=3,38=5,53=13/8 7/30=1/1,2,3,16 1/6=300,8=5,18=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 f_benzopiperidine_h2_2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "f_benzopiperidine_h2_2.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0845 1.3907 1.3918 1.3953 1.0851 1.3887 1.0836 1.629 1.391 1.0849 1.3875 1.2424 1.4057 1.4674 1.026 1.48 1.5014 1.4995 1.5202 1.0898 1.0938 1.5208 1.089 1.0921 1.5278 1.0919 1.096 1.5287 1.092 1.0952 1.0916 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.9968 119.7063 120.2967 121.8928 119.9255 118.1815 119.5494 120.5921 119.8578 125.2632 115.6916 119.0393 119.951 118.3531 121.6935 109.8046 112.0378 107.1256 111.655 106.2514 109.7025 124.2118 116.1548 119.6302 104.5731 106.2739 106.373 112.992 113.146 112.654 110.1631 106.3399 107.0269 112.4606 111.6211 108.952 110.3392 106.033 106.9086 112.2732 111.6315 109.3681 111.2365 108.1469 109.2794 111.1087 110.1272 106.813 111.5148 108.1344 108.9323 111.1397 110.0658 106.91 110.4536 110.1285 109.2789 110.1029 109.7436 107.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 179.7949 -0.3244 -0.3544 179.5263 -179.6856 0.6408 0.4632 -179.2104 -179.3157 -0.2184 0.8015 179.8988 -179.4402 0.0048 0.2358 179.6808 121.436 -3.2378 -123.5901 -57.6336 177.6926 57.3404 0.7216 -179.9382 179.8786 -0.7813 -0.6257 -179.9443 178.8091 -0.5095 3.9976 119.1384 -111.3365 -176.6301 -61.4894 68.0358 -58.9124 63.213 179.556 -173.0296 -50.9042 65.4388 57.1944 179.3199 -64.3371 59.3552 -62.4552 -179.071 173.6106 51.8001 -64.8156 -56.6923 -178.5028 64.8815 -56.0464 -178.3204 65.7593 -174.4778 63.2483 -52.672 62.71 -59.564 -175.4843 55.1258 177.6071 -66.5493 173.1689 -64.3499 51.4937 -63.6045 58.8767 174.7203 55.339 177.1685 -65.4859 175.883 -62.2876 55.058 -65.9724 55.8571 173.2027 -54.894 -176.7386 65.6534 -175.6327 62.5228 -55.0852 66.1222 -55.7224 -173.3304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00819 0.00867 0.01013 0.01689 0.01841 0.02106 0.02197 0.02226 0.02258 0.02270 0.02331 0.02632 0.02938 0.03417 0.04134 0.04258 0.04345 0.04528 0.04837 0.05101 0.05305 0.05484 0.05726 0.05813 0.06428 0.06611 0.07242 0.08025 0.08168 0.08306 0.08448 0.09140 0.09530 0.09939 0.11311 0.12359 0.14878 0.15133 0.15230 0.15835 0.15983 0.16009 0.16047 0.17131 0.17989 0.19081 0.20337 0.20993 0.22039 0.22644 0.23439 0.24404 0.26400 0.26888 0.27939 0.28910 0.29399 0.30895 0.31830 0.34154 0.34233 0.34321 0.34566 0.34612 0.34659 0.34841 0.35018 0.35306 0.35388 0.35403 0.35457 0.35575 0.36516 0.36824 0.41528 0.42405 0.43652 0.45001 0.46202 0.47219 0.47279 0.48162 0.56100 0.64604 0.79252 2.36927 -1.98433127e-07 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 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 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 2.04944 2.62778 2.62867 2.64054 2.05131 2.62476 2.04792 3.08248 2.63032 2.04965 2.62151 2.29250 2.79445 2.72857 1.95451 2.79712 2.83384 2.83206 2.87130 2.05818 2.06932 2.87573 2.05908 2.05715 2.88613 2.06360 2.07033 2.89049 2.06408 2.07002 2.06332 2.07450 2.09548 2.08994 2.09775 2.12898 2.08693 2.06725 2.08785 2.10430 2.09102 2.13998 2.01831 2.12325 2.09338 2.06712 2.12264 1.99046 1.87757 1.87877 1.92783 1.95978 1.81975 2.16628 2.03627 2.07994 1.82490 1.89151 1.82965 1.95387 1.98937 1.96200 1.92523 1.85436 1.85965 1.96011 1.95112 1.90823 1.92790 1.85751 1.87603 1.95861 1.94194 1.89807 1.93717 1.89007 1.90298 1.94080 1.92507 1.86580 1.95180 1.88394 1.90306 1.93990 1.91685 1.86580 1.92336 1.92550 1.90532 1.91799 1.92397 1.86691 3.13171 -0.00132 -0.00443 -3.13746 -3.14009 -0.00233 -0.00393 3.13383 -3.06848 0.01241 0.06464 -3.13765 3.13494 0.00349 -0.00285 -3.13430 -0.26858 -2.41311 1.91814 2.93731 0.79278 -1.15916 -0.01311 -3.11454 3.06842 -0.03301 0.00544 3.10593 -3.12584 -0.02535 -0.13348 1.91060 -2.12125 3.04619 -1.19291 1.05842 -1.00855 1.12012 -3.12959 -3.01218 -0.88351 1.14996 1.00539 3.13406 -1.11566 1.06919 -1.06117 -3.09234 3.05414 0.92378 -1.10739 -0.98182 -3.11218 1.13984 -0.99348 -3.12852 1.13053 -3.05841 1.08973 -0.93440 1.07234 -1.06270 -3.08684 0.95345 3.09256 -1.16977 3.02316 -1.12091 0.89994 -1.12874 1.01038 3.03123 0.97055 3.09161 -1.14484 3.07585 -1.08628 0.96046 -1.14048 0.98057 3.02732 -0.95377 -3.07929 1.15045 -3.06065 1.09702 -0.95642 1.16148 -0.96403 -3.01748 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00012 -0.00000 0.00000 0.00017 0.00001 0.00000 -0.00001 -0.00005 -0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00008 -0.00007 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 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0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00009 0.00001 0.00008 -0.00002 0.00000 0.00001 -0.00005 -0.00003 0.00007 -0.00003 -0.00001 0.00006 -0.00001 -0.00000 0.00001 -0.00004 0.00005 0.00002 -0.00008 0.00009 -0.00004 0.00004 -0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00007 -0.00002 -0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00010 0.00002 0.00008 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00047 -0.00038 -0.00047 -0.00038 -0.00029 -0.00038 -0.00007 0.00004 -0.00015 -0.00004 0.00007 -0.00005 0.00009 -0.00002 -0.00068 -0.00068 -0.00072 -0.00057 -0.00057 -0.00062 -0.00000 0.00000 -0.00002 0.00005 0.00006 0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00005 0.00007 0.00006 0.00007 0.00010 0.00009 -0.00001 0.00001 -0.00000 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 2.04944 2.62778 2.62867 2.64054 2.05131 2.62476 2.04792 3.08249 2.63032 2.04965 2.62152 2.29251 2.79453 2.72846 1.95456 2.79714 2.83385 2.83204 2.87130 2.05818 2.06931 2.87574 2.05909 2.05718 2.88613 2.06360 2.07032 2.89051 2.06408 2.07002 2.06332 2.07449 2.09549 2.08993 2.09775 2.12898 2.08695 2.06723 2.08786 2.10430 2.09102 2.13990 2.01832 2.12332 2.09336 2.06712 2.12266 1.99041 1.87754 1.87884 1.92780 1.95976 1.81981 2.16627 2.03627 2.07995 1.82486 1.89156 1.82967 1.95379 1.98946 1.96196 1.92527 1.85436 1.85960 1.96010 1.95114 1.90824 1.92789 1.85755 1.87610 1.95859 1.94191 1.89803 1.93716 1.89006 1.90299 1.94079 1.92508 1.86581 1.95181 1.88394 1.90305 1.93991 1.91684 1.86579 1.92336 1.92550 1.90528 1.91798 1.92400 1.86694 3.13173 -0.00129 -0.00440 -3.13741 -3.14011 -0.00235 -0.00396 3.13380 -3.06838 0.01243 0.06473 -3.13765 3.13491 0.00348 -0.00288 -3.13431 -0.26904 -2.41349 1.91767 2.93693 0.79249 -1.15954 -0.01318 -3.11450 3.06826 -0.03306 0.00550 3.10588 -3.12575 -0.02538 -0.13416 1.90993 -2.12197 3.04562 -1.19348 1.05781 -1.00855 1.12012 -3.12961 -3.01213 -0.88345 1.15000 1.00542 3.13410 -1.11564 1.06921 -1.06114 -3.09232 3.05416 0.92381 -1.10737 -0.98186 -3.11221 1.13980 -0.99345 -3.12847 1.13057 -3.05839 1.08977 -0.93438 1.07234 -1.06268 -3.08682 0.95349 3.09264 -1.16971 3.02323 -1.12081 0.90003 -1.12876 1.01039 3.03123 0.97048 3.09151 -1.14492 3.07575 -1.08639 0.96036 -1.14057 0.98047 3.02722 -0.95376 -3.07926 1.15044 -3.06065 1.09703 -0.95645 1.16149 -0.96402 -3.01750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000025 0.001606 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.720921e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0845 1.3906 1.391 1.3973 1.0855 1.389 1.0837 1.6312 1.3919 1.0846 1.3872 1.2131 1.4788 1.4439 1.0343 1.4802 1.4996 1.4987 1.5194 1.0891 1.095 1.5218 1.0896 1.0886 1.5273 1.092 1.0956 1.5296 1.0923 1.0954 1.0919 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0621 119.7449 120.1922 121.9813 119.5723 118.4446 119.6253 120.5677 119.8067 122.6121 115.6407 121.6531 119.9418 118.437 121.6185 114.0449 107.5767 107.6453 110.4562 112.2871 104.2641 124.119 116.6699 119.1719 104.5591 108.3753 104.8312 111.9486 113.9827 112.4142 110.3077 106.2472 106.5498 112.3059 111.7908 109.3338 110.4608 106.4277 107.4887 112.2201 111.2648 108.7513 110.9914 108.2932 109.0327 111.1994 110.2986 106.9027 111.8298 107.9421 109.0372 111.1479 109.8273 106.9024 110.2005 110.3232 109.167 109.893 110.2353 106.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 179.4338 -0.0757 -0.2537 -179.7631 -179.9136 -0.1333 -0.2252 179.5551 -175.8111 0.7109 3.7036 -179.7743 179.619 0.1999 -0.163 -179.5821 -15.3883 -138.261 109.9012 168.2955 45.4227 -66.4151 -0.7511 -178.45 175.8073 -1.8916 0.3115 177.9564 -179.0974 -1.4525 -7.6477 109.4694 -121.5385 174.534 -68.3488 60.6433 -57.7857 64.1783 -179.3124 -172.5852 -50.6212 65.8881 57.6043 179.5683 -63.9224 61.2603 -60.8003 -177.1778 174.9893 52.9287 -63.4488 -56.2541 -178.3146 65.3078 -56.922 -179.2509 64.7746 -175.234 62.4372 -53.5374 61.4404 -60.8885 -176.8631 54.6284 177.1908 -67.0229 173.2143 -64.2232 51.563 -64.6722 57.8903 173.6765 55.6084 177.1359 -65.5943 176.2331 -62.2393 55.0304 -65.3448 56.1828 173.4525 -54.6471 -176.4301 65.916 -175.3621 62.8548 -54.7991 66.5479 -55.2351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 9 No pseudopotential on this center. 31 9 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0.000000 1.084528 0.000000 2.148997 1.390656 0.000000 2.146943 1.391807 2.413278 0.000000 3.411781 2.435396 1.395309 2.830038 0.000000 2.474227 2.148754 1.085150 3.395236 2.134144 0.000000 3.384734 2.402510 2.778261 1.388706 2.455685 3.863400 0.000000 2.480748 2.155532 3.398032 1.083580 3.913585 4.293464 2.144983 0.000000 4.282283 3.387191 3.863076 2.147047 3.435666 4.948202 1.084878 2.469803 0.000000 4.835728 3.966348 2.687932 4.456826 1.628989 2.872695 3.922477 5.540160 4.768402 0.000000 5.568518 4.664259 3.493911 4.988966 2.359808 3.746547 4.283612 6.045618 4.993246 1.242430 0.000000 5.630768 4.569973 3.755281 4.385390 2.366416 4.432524 3.272300 5.356953 3.680338 2.137525 1.961633 0.000000 3.818556 2.734053 2.358958 2.384061 1.391018 3.344912 1.387491 3.370762 2.164196 2.605450 2.958015 2.001781 0.000000 5.298309 4.213863 3.701329 3.743529 2.437248 4.567641 2.479095 4.620677 2.713613 2.835794 2.794112 1.025998 1.479975 0.000000 6.052984 5.002597 4.659182 4.346225 3.511442 5.546106 3.057679 5.066801 2.953078 3.885187 3.400052 2.042150 2.486075 1.501442 0.000000 6.053985 5.001836 4.615798 4.386054 3.450938 5.481088 3.115096 5.124889 3.050450 3.782379 3.967227 2.041713 2.486672 1.499515 2.497443 0.000000 7.515249 6.450218 5.971451 5.825451 4.697492 6.776811 4.496441 6.538688 4.286377 4.639810 3.964429 2.627703 3.811909 2.477679 1.520208 2.930401 0.000000 5.788729 4.794319 4.394329 4.313499 3.359250 5.196331 3.231923 5.069223 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 F 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 F 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 0.27225 0.49427 0.02435 -0.03663 0.01364 0.00526 0.00546 1.10443 0.88469 0.23173 0.23206 0.17368 0.75716 0.52279 0.52421 0.43825 0.44897 0.23575 0.18221 0.33797 0.16014 0.05260 0.00054 0.00782 0.00610 0.00569 0.00972 0.01914 0.01793 1.10445 0.88468 0.23463 0.22830 0.17209 0.75813 0.52941 0.51868 0.43474 0.46575 0.23476 0.20160 0.34887 -0.13984 0.08249 0.17186 0.02960 0.00433 0.00870 0.00766 0.01662 0.02234 1.10440 0.88472 0.23547 0.22668 0.17681 0.75457 0.52877 0.51542 0.44533 0.45037 0.15932 0.27592 0.35041 0.18501 -0.03022 0.15371 0.03552 0.00462 0.01148 0.00544 0.02036 0.01665 1.10452 0.88460 0.22930 0.23786 0.16226 0.76377 0.51888 0.54873 0.41631 0.47708 0.17536 0.27859 0.30848 -0.16722 0.03274 0.04038 0.03099 0.00522 0.01101 0.00603 0.01268 0.01987 0.27242 0.48821 0.03195 -0.06361 0.00935 0.00863 0.00633 1.10436 0.88466 0.23598 0.22660 0.18046 0.75125 0.52778 0.51238 0.45149 0.44858 0.22471 0.19558 0.35891 -0.12085 0.12230 -0.11482 0.01759 0.00469 0.00922 0.00873 0.01579 0.01884 0.27220 0.49287 0.02028 -0.04875 0.00481 0.01332 0.00654 0.27209 0.48986 0.04559 -0.04630 0.00969 0.00874 0.00690 1.13254 0.85487 0.15233 0.17291 0.11855 0.63286 0.34033 0.39000 0.26871 -0.05159 0.13893 0.13367 0.07021 0.07190 -0.00156 -0.00555 0.00391 0.05228 0.05573 0.04327 0.03178 0.04283 0.26730 0.56420 0.21202 0.02593 0.00667 0.00458 0.00106 0.25340 0.36507 0.00294 0.05105 0.00764 0.02943 0.00779 1.10448 0.88460 0.18775 0.23924 0.20170 0.75329 0.45695 0.53236 0.49386 0.42892 0.07210 0.22119 0.37917 0.10223 -0.00079 -0.08973 -0.07619 0.00910 0.00971 0.01209 0.03251 0.02370 1.09541 0.89593 0.25514 0.27634 0.25471 0.86027 0.59907 0.63020 0.60003 0.67188 0.39565 0.43873 0.38624 -0.40096 -0.12121 0.05476 -0.07096 0.00854 0.00912 0.00545 0.00927 0.00480 1.10447 0.88477 0.21298 0.21265 0.20116 0.74680 0.51569 0.51261 0.48917 0.48680 0.22217 0.27791 0.26506 0.02084 0.05055 0.00536 0.02856 0.01186 0.02101 0.01065 0.01689 0.01143 1.10446 0.88480 0.21782 0.23113 0.17908 0.74510 0.52497 0.54519 0.44823 0.49207 0.24375 0.34743 0.18360 -0.00493 0.04028 0.00671 -0.02038 0.01532 0.02100 0.01009 0.01544 0.01000 1.10428 0.88500 0.20636 0.21939 0.21549 0.73051 0.50421 0.52239 0.51812 0.49716 0.22463 0.35191 0.27630 0.12044 -0.02301 0.03127 -0.04768 0.01140 0.01254 0.01087 0.01305 0.00913 0.27184 0.45928 -0.01990 -0.00993 0.00631 0.00419 0.01069 0.27336 0.46635 0.01980 0.00987 0.00377 0.01245 0.00410 1.10429 0.88501 0.20474 0.21705 0.21874 0.73051 0.50260 0.51962 0.52154 0.49638 0.20903 0.30989 0.33370 0.15057 -0.02696 -0.03209 0.02991 0.01451 0.01103 0.00567 0.01611 0.00949 0.27222 0.46495 -0.01646 -0.02919 0.00701 0.00691 0.00687 0.27520 0.46579 0.02292 0.01695 0.00411 0.01263 0.00406 1.10430 0.88505 0.21545 0.21673 0.20616 0.73000 0.51298 0.51585 0.50846 0.49454 0.31821 0.33044 0.20042 0.23021 0.01343 0.00065 -0.06681 0.01506 0.01204 0.00963 0.01236 0.00902 0.27150 0.47810 0.01565 -0.02583 0.00694 0.00669 0.00877 0.27113 0.47295 0.01519 0.01037 0.00437 0.01218 0.00494 0.27145 0.47905 0.01617 -0.01795 0.00626 0.00480 0.01136 0.27136 0.47340 0.01253 -0.00226 0.00432 0.01248 0.00466 0.27276 0.47928 0.01702 -0.02773 0.01126 0.00640 0.00449 0.27218 0.48386 0.04304 0.02283 0.00448 0.01187 0.00482 1.07784 0.91682 0.38345 0.40406 0.39269 1.06793 0.76890 0.79767 0.78473 0.92348 0.59738 0.64318 0.60151 -0.08611 0.00038 0.03120 0.03795 0.00033 0.00069 0.00045 0.00032 0.00049 1.07784 0.91682 0.39365 0.41320 0.37342 1.06962 0.78485 0.81406 0.75745 0.90730 0.61065 0.64382 0.54532 -0.05181 0.01380 0.03335 0.05545 0.00086 0.00095 0.00045 0.00015 0.00017 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H F F 0.221395 -0.353550 -0.319842 -0.510784 -0.097436 0.246716 -0.064233 0.238727 0.213421 0.351106 -0.081754 0.282673 0.021744 0.141592 -0.309406 -0.241136 -0.393737 0.277508 0.210302 -0.431348 0.287705 0.198344 -0.474183 0.238184 0.208883 0.228859 0.223494 0.236523 0.156939 -0.345328 -0.361376 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.425836 -0.405621 -0.343642 -0.342186 -0.334279 0.032542 0.039620 0.043153 0.047043 0.050575 1.976879 2.082551 1.477163 1.524791 1.244112 0.161536 1.157667 0.142674 1.164757 0.154714 7.053234187718D+02 5.9497 -7.2989 -3.7668 10.1421 -74.5791 -97.6505 -94.5116 4.0996 0.8043 -4.4201 14.3347 -8.7368 -5.5979 4.0996 0.8043 -4.4201 -7.2362 -8.7802 -46.8213 0.4371 -0.5456 -7.5514 14.6064 0.8620 -24.2486 -0.9159 -2389.8635 -1059.9779 -614.6219 -46.9758 67.9460 -58.1483 -99.7662 78.8600 -146.8815 -587.6206 -530.3833 -294.0126 -38.5087 47.0709 -39.3817 0 -708.1868824 1.948E-9 6.092E-5 10.6574664,-6.4955817,-4.1618847,3.0479175,0.5980024,-3.286207 C01 [X(C11H16B1F2N1)] 2.340807 -2.8715967 -1.481981 -0.000019560 0.000061614 -0.000119038 -0.000014047 0.000050861 -0.000093307 -0.000005570 0.000026649 -0.000026573 -0.000026388 0.000060531 -0.000129600 0.000003925 0.000002823 0.000014669 0.000007219 0.000018651 0.000009437 -0.000013098 0.000046422 -0.000098755 -0.000034622 0.000079742 -0.000186177 -0.000025363 0.000050526 -0.000125896 0.000016077 -0.000027311 0.000115049 0.000029748 -0.000024898 0.000131494 0.000016756 -0.000010052 0.000058730 -0.000008647 0.000018412 -0.000023104 0.000005288 -0.000003325 0.000007787 -0.000008002 -0.000074448 -0.000032674 0.000011224 0.000068629 0.000026895 -0.000005745 -0.000090573 0.000026010 -0.000022860 -0.000108551 -0.000022906 -0.000032839 0.000060983 -0.000021201 0.000021635 0.000037925 0.000055551 0.000026258 0.000106560 0.000032454 0.000032073 -0.000091530 -0.000064010 0.000002687 -0.000034954 0.000016503 -0.000021435 -0.000140134 -0.000002872 0.000003595 -0.000110495 0.000075247 0.000025606 0.000086257 0.000053190 0.000031735 0.000029464 0.000110787 0.000003715 -0.000045469 0.000060875 -0.000037080 0.000039446 -0.000055347 0.000039282 0.000014269 0.000124014 -0.000001568 -0.000098023 0.000082772 194.93220639999993 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,15.4/rA:31nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.2664,-1.8021,-.0164;-3.2335,-1.4725,-.0416;-2.9039,-.1826,.36;-2.2403,-2.3468,-.4706;-1.5854,.28,.3548;-3.6865,.4901,.6966;-.918,-1.9226,-.5001;-2.4893,-3.3557,-.7781;-.1387,-2.6021,-.8278;-1.1687,1.754,.9155;-2.1053,2.512,1.057;.7247,.83,.1684;-.6301,-.6284,-.0921;.7785,-.1742,-.0736;1.579,-.8732,.9845;1.4479,-.2105,-1.4139;2.9623,-.2543,1.0942;1.0099,-.78,1.9084;1.6274,-1.9277,.6933;2.8453,.3857,-1.327;.8043,.3456,-2.095;1.4815,-1.2502,-1.7348;3.6887,-.2965,-.2486;3.5197,-.7949,1.8619;2.8643,.7804,1.441;3.3125,.293,-2.3099;2.764,1.4569,-1.1128;4.6601,.1958,-.1699;3.8807,-1.3422,-.5218;-.1787,2.3252,-.0227;-.4289,1.5632,2.1407; Gaussian 16 GINC-IRENE4790 PENASFRA f_benzopiperidine_h2_2 ES64L-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 0 194.93220639999993 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,15.4/rA:31nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.2664,-1.8021,-.0164;-3.2335,-1.4725,-.0416;-2.9039,-.1826,.36;-2.2403,-2.3468,-.4706;-1.5854,.28,.3548;-3.6865,.4901,.6966;-.918,-1.9226,-.5001;-2.4893,-3.3557,-.7781;-.1387,-2.6021,-.8278;-1.1687,1.754,.9155;-2.1053,2.512,1.057;.7247,.83,.1684;-.6301,-.6284,-.0921;.7785,-.1742,-.0736;1.579,-.8732,.9845;1.4479,-.2105,-1.4139;2.9623,-.2543,1.0942;1.0099,-.78,1.9084;1.6274,-1.9277,.6933;2.8453,.3857,-1.327;.8043,.3456,-2.095;1.4815,-1.2502,-1.7348;3.6887,-.2965,-.2486;3.5197,-.7949,1.8619;2.8643,.7804,1.441;3.3125,.293,-2.3099;2.764,1.4569,-1.1128;4.6601,.1958,-.1699;3.8807,-1.3422,-.5218;-.1787,2.3252,-.0227;-.4289,1.5632,2.1407; f_benzopiperidine_h2_2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0845 1.3906 1.391 1.3973 1.0855 1.389 1.0837 1.6312 1.3919 1.0846 1.3872 1.2131 1.4788 1.4439 1.0343 1.4802 1.4996 1.4987 1.5194 1.0891 1.095 1.5218 1.0896 1.0886 1.5273 1.092 1.0956 1.5296 1.0923 1.0954 1.0919 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0621 119.7449 120.1922 121.9813 119.5723 118.4446 119.6253 120.5677 119.8067 122.6121 115.6407 121.6531 119.9418 118.437 121.6185 114.0449 107.5767 107.6453 110.4562 112.2871 104.2641 124.119 116.6699 119.1719 104.5591 108.3753 104.8312 111.9486 113.9827 112.4142 110.3077 106.2472 106.5498 112.3059 111.7908 109.3338 110.4608 106.4277 107.4887 112.2201 111.2648 108.7513 110.9914 108.2932 109.0327 111.1994 110.2986 106.9027 111.8298 107.9421 109.0372 111.1479 109.8273 106.9024 110.2005 110.3232 109.167 109.893 110.2353 106.9663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 179.4338 -0.0757 -0.2537 -179.7631 -179.9136 -0.1333 -0.2252 179.5551 -175.8111 0.7109 3.7036 -179.7743 179.619 0.1999 -0.163 -179.5821 -15.3883 -138.261 109.9012 168.2955 45.4227 -66.4151 -0.7511 -178.45 175.8073 -1.8916 0.3115 177.9564 -179.0974 -1.4525 -7.6477 109.4694 -121.5385 174.534 -68.3488 60.6433 -57.7857 64.1783 -179.3124 -172.5852 -50.6212 65.8881 57.6043 179.5683 -63.9224 61.2603 -60.8003 -177.1778 174.9893 52.9287 -63.4488 -56.2541 -178.3146 65.3078 -56.922 -179.2509 64.7746 -175.234 62.4372 -53.5374 61.4404 -60.8885 -176.8631 54.6284 177.1908 -67.0229 173.2143 -64.2232 51.563 -64.6722 57.8903 173.6765 55.6084 177.1359 -65.5943 176.2331 -62.2393 55.0304 -65.3448 56.1828 173.4525 -54.6471 -176.4301 65.916 -175.3621 62.8548 -54.7991 66.5479 -55.2351 -172.889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00749 0.00806 0.01079 0.01640 0.01737 0.01763 0.02068 0.02125 0.02354 0.02482 0.02556 0.02758 0.02783 0.02965 0.03839 0.03923 0.03974 0.04110 0.04327 0.04747 0.04840 0.05192 0.05416 0.05671 0.05965 0.06134 0.06363 0.06880 0.07223 0.07511 0.07638 0.07948 0.08538 0.09692 0.10242 0.10478 0.11068 0.11735 0.11979 0.12288 0.12450 0.14018 0.14705 0.15266 0.16977 0.17923 0.18355 0.18644 0.19102 0.19551 0.20417 0.21485 0.23531 0.23794 0.25969 0.26889 0.27104 0.28191 0.28880 0.30151 0.31851 0.32463 0.33241 0.33505 0.33546 0.34082 0.34130 0.34465 0.34515 0.34891 0.34957 0.35727 0.36020 0.36177 0.36355 0.37667 0.38242 0.39172 0.39968 0.41782 0.43850 0.47301 0.48301 0.51708 0.78599 1.09236 Angle between quadratic step and forces= 72.22 degrees. 1 2 0.00046475 0.00000012 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 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 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 2.04944 2.62778 2.62867 2.64054 2.05131 2.62476 2.04792 3.08248 2.63032 2.04965 2.62151 2.29250 2.79445 2.72857 1.95451 2.79712 2.83384 2.83206 2.87130 2.05818 2.06932 2.87573 2.05908 2.05715 2.88613 2.06360 2.07033 2.89049 2.06408 2.07002 2.06332 2.07450 2.09548 2.08994 2.09775 2.12898 2.08693 2.06725 2.08785 2.10430 2.09102 2.13998 2.01831 2.12325 2.09338 2.06712 2.12264 1.99046 1.87757 1.87877 1.92783 1.95978 1.81975 2.16628 2.03627 2.07994 1.82490 1.89151 1.82965 1.95387 1.98937 1.96200 1.92523 1.85436 1.85965 1.96011 1.95112 1.90823 1.92790 1.85751 1.87603 1.95861 1.94194 1.89807 1.93717 1.89007 1.90298 1.94080 1.92507 1.86580 1.95180 1.88394 1.90306 1.93990 1.91685 1.86580 1.92336 1.92550 1.90532 1.91799 1.92397 1.86691 3.13171 -0.00132 -0.00443 -3.13746 -3.14009 -0.00233 -0.00393 3.13383 -3.06848 0.01241 0.06464 -3.13765 3.13494 0.00349 -0.00285 -3.13430 -0.26858 -2.41311 1.91814 2.93731 0.79278 -1.15916 -0.01311 -3.11454 3.06842 -0.03301 0.00544 3.10593 -3.12584 -0.02535 -0.13348 1.91060 -2.12125 3.04619 -1.19291 1.05842 -1.00855 1.12012 -3.12959 -3.01218 -0.88351 1.14996 1.00539 3.13406 -1.11566 1.06919 -1.06117 -3.09234 3.05414 0.92378 -1.10739 -0.98182 -3.11218 1.13984 -0.99348 -3.12852 1.13053 -3.05841 1.08973 -0.93440 1.07234 -1.06270 -3.08684 0.95345 3.09256 -1.16977 3.02316 -1.12091 0.89994 -1.12874 1.01038 3.03123 0.97055 3.09161 -1.14484 3.07585 -1.08628 0.96046 -1.14048 0.98057 3.02732 -0.95377 -3.07929 1.15045 -3.06065 1.09702 -0.95642 1.16148 -0.96403 -3.01748 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00012 -0.00000 0.00000 0.00017 0.00001 0.00000 -0.00001 -0.00005 -0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00008 -0.00007 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00004 -0.00001 0.00002 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00017 -0.00016 0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00012 0.00000 0.00012 -0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00010 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00005 0.00008 0.00000 -0.00009 0.00012 -0.00006 0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00000 -0.00001 0.00006 0.00007 -0.00002 -0.00006 -0.00004 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00003 -0.00002 -0.00005 -0.00005 0.00010 0.00007 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00057 -0.00045 -0.00055 -0.00054 -0.00042 -0.00051 -0.00012 -0.00002 -0.00016 -0.00005 0.00008 -0.00003 0.00012 0.00001 -0.00073 -0.00071 -0.00077 -0.00063 -0.00060 -0.00067 0.00004 0.00006 0.00002 0.00010 0.00011 0.00008 0.00007 0.00008 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00006 -0.00009 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00005 0.00008 0.00006 0.00010 0.00014 0.00011 -0.00000 0.00003 0.00001 -0.00007 -0.00010 -0.00011 -0.00009 -0.00012 -0.00013 -0.00008 -0.00010 -0.00012 0.00002 0.00004 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00017 -0.00016 0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00012 0.00000 0.00012 -0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00010 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00005 0.00008 0.00000 -0.00009 0.00012 -0.00006 0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00000 -0.00001 0.00006 0.00007 -0.00002 -0.00006 -0.00004 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00003 -0.00002 -0.00005 -0.00005 0.00010 0.00007 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00057 -0.00045 -0.00055 -0.00054 -0.00042 -0.00051 -0.00012 -0.00002 -0.00016 -0.00005 0.00008 -0.00003 0.00012 0.00001 -0.00073 -0.00071 -0.00077 -0.00063 -0.00060 -0.00067 0.00004 0.00006 0.00002 0.00010 0.00011 0.00008 0.00007 0.00008 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00006 -0.00009 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00005 0.00008 0.00006 0.00010 0.00014 0.00011 -0.00000 0.00003 0.00001 -0.00007 -0.00010 -0.00011 -0.00009 -0.00012 -0.00013 -0.00008 -0.00010 -0.00012 0.00002 0.00004 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00000 2.04944 2.62778 2.62866 2.64054 2.05131 2.62477 2.04792 3.08251 2.63033 2.04965 2.62151 2.29250 2.79462 2.72841 1.95458 2.79714 2.83385 2.83203 2.87129 2.05818 2.06931 2.87575 2.05909 2.05719 2.88612 2.06359 2.07032 2.89050 2.06408 2.07003 2.06332 2.07449 2.09549 2.08993 2.09774 2.12898 2.08696 2.06722 2.08786 2.10430 2.09102 2.13986 2.01831 2.12337 2.09336 2.06712 2.12266 1.99041 1.87753 1.87887 1.92778 1.95976 1.81981 2.16627 2.03628 2.07995 1.82486 1.89159 1.82965 1.95378 1.98949 1.96194 1.92528 1.85435 1.85958 1.96010 1.95115 1.90824 1.92789 1.85758 1.87611 1.95859 1.94188 1.89803 1.93715 1.89007 1.90299 1.94078 1.92509 1.86582 1.95181 1.88394 1.90306 1.93992 1.91683 1.86578 1.92337 1.92549 1.90527 1.91798 1.92402 1.86693 3.13169 -0.00128 -0.00442 -3.13739 -3.14011 -0.00235 -0.00398 3.13378 -3.06838 0.01248 0.06469 -3.13764 3.13491 0.00350 -0.00288 -3.13430 -0.26915 -2.41356 1.91759 2.93677 0.79236 -1.15968 -0.01323 -3.11456 3.06826 -0.03307 0.00552 3.10590 -3.12572 -0.02534 -0.13421 1.90990 -2.12201 3.04556 -1.19352 1.05776 -1.00851 1.12018 -3.12957 -3.01208 -0.88340 1.15004 1.00545 3.13413 -1.11561 1.06921 -1.06116 -3.09235 3.05416 0.92379 -1.10740 -0.98187 -3.11224 1.13975 -0.99348 -3.12849 1.13054 -3.05843 1.08974 -0.93441 1.07230 -1.06271 -3.08687 0.95349 3.09264 -1.16971 3.02326 -1.12077 0.90006 -1.12874 1.01041 3.03124 0.97048 3.09151 -1.14495 3.07575 -1.08640 0.96033 -1.14056 0.98047 3.02720 -0.95375 -3.07924 1.15045 -3.06064 1.09705 -0.95645 1.16150 -0.96399 -3.01749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000025 0.001891 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.150569e-07 0.000000 1.084515 0.000000 2.149593 1.390562 0.000000 2.146645 1.391031 2.411260 0.000000 3.414744 2.438111 1.397311 2.830247 0.000000 2.469566 2.145204 1.085507 3.391484 2.139095 0.000000 3.385287 2.402988 2.776958 1.388964 2.455199 3.862433 0.000000 2.480245 2.154685 3.396421 1.083711 3.913930 4.289304 2.144780 0.000000 4.282093 3.387041 3.861560 2.146975 3.434871 4.947035 1.084629 2.469013 0.000000 4.807280 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5.951368 4.559708 5.753741 5.839692 2.307324 0.000000 0.8957114 0.4736189 0.3777668 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 7.18D+01 3.17D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 7.26D+00 3.36D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.82D-01 8.42D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.51D-03 4.09D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 1.13D-05 3.19D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 7.32D-08 2.46D-05. 90 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.59D-10 1.92D-06. 28 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.82D-12 1.36D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.62D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 679 with 96 vectors. Isotropic polarizability for W= 0.000000 163.15 Bohr**3. 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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|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 F 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 F 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 0.27225 0.49427 0.02435 -0.03663 0.01364 0.00526 0.00546 1.10443 0.88469 0.23173 0.23206 0.17368 0.75716 0.52279 0.52421 0.43825 0.44897 0.23575 0.18221 0.33797 0.16014 0.05260 0.00054 0.00782 0.00610 0.00569 0.00972 0.01914 0.01793 1.10445 0.88468 0.23463 0.22830 0.17209 0.75813 0.52941 0.51868 0.43474 0.46575 0.23476 0.20160 0.34887 -0.13984 0.08249 0.17186 0.02960 0.00433 0.00870 0.00766 0.01662 0.02234 1.10440 0.88472 0.23547 0.22668 0.17681 0.75457 0.52877 0.51542 0.44533 0.45037 0.15932 0.27592 0.35041 0.18501 -0.03022 0.15371 0.03552 0.00462 0.01148 0.00544 0.02036 0.01665 1.10452 0.88460 0.22930 0.23786 0.16226 0.76377 0.51888 0.54873 0.41631 0.47708 0.17536 0.27859 0.30848 -0.16722 0.03274 0.04038 0.03099 0.00522 0.01101 0.00603 0.01268 0.01987 0.27242 0.48821 0.03195 -0.06361 0.00935 0.00863 0.00633 1.10436 0.88466 0.23598 0.22660 0.18046 0.75125 0.52778 0.51238 0.45149 0.44858 0.22471 0.19558 0.35891 -0.12085 0.12230 -0.11482 0.01759 0.00469 0.00922 0.00873 0.01579 0.01884 0.27220 0.49287 0.02028 -0.04875 0.00481 0.01332 0.00654 0.27209 0.48986 0.04559 -0.04630 0.00969 0.00874 0.00690 1.13254 0.85487 0.15233 0.17291 0.11855 0.63286 0.34033 0.39000 0.26871 -0.05159 0.13893 0.13367 0.07021 0.07190 -0.00156 -0.00555 0.00391 0.05228 0.05573 0.04327 0.03178 0.04283 0.26730 0.56420 0.21202 0.02593 0.00667 0.00458 0.00106 0.25340 0.36507 0.00294 0.05105 0.00764 0.02943 0.00779 1.10448 0.88460 0.18775 0.23924 0.20170 0.75329 0.45695 0.53236 0.49386 0.42892 0.07210 0.22119 0.37917 0.10223 -0.00079 -0.08973 -0.07619 0.00910 0.00971 0.01209 0.03251 0.02370 1.09541 0.89593 0.25514 0.27634 0.25471 0.86027 0.59907 0.63020 0.60003 0.67188 0.39565 0.43873 0.38624 -0.40096 -0.12121 0.05476 -0.07096 0.00854 0.00912 0.00545 0.00927 0.00480 1.10447 0.88477 0.21298 0.21265 0.20116 0.74680 0.51569 0.51261 0.48917 0.48680 0.22217 0.27791 0.26506 0.02084 0.05055 0.00536 0.02856 0.01186 0.02101 0.01065 0.01689 0.01143 1.10446 0.88480 0.21782 0.23113 0.17908 0.74510 0.52497 0.54519 0.44823 0.49207 0.24375 0.34743 0.18360 -0.00493 0.04028 0.00671 -0.02038 0.01532 0.02100 0.01009 0.01544 0.01000 1.10428 0.88500 0.20636 0.21939 0.21549 0.73051 0.50421 0.52239 0.51812 0.49716 0.22463 0.35191 0.27630 0.12044 -0.02301 0.03127 -0.04768 0.01140 0.01254 0.01087 0.01305 0.00913 0.27184 0.45928 -0.01990 -0.00993 0.00631 0.00419 0.01069 0.27336 0.46635 0.01980 0.00987 0.00377 0.01245 0.00410 1.10429 0.88501 0.20474 0.21705 0.21874 0.73051 0.50260 0.51962 0.52154 0.49638 0.20903 0.30989 0.33370 0.15057 -0.02696 -0.03209 0.02991 0.01451 0.01103 0.00567 0.01611 0.00949 0.27222 0.46495 -0.01646 -0.02919 0.00701 0.00691 0.00687 0.27520 0.46579 0.02292 0.01695 0.00411 0.01263 0.00406 1.10430 0.88505 0.21545 0.21673 0.20616 0.73000 0.51298 0.51585 0.50846 0.49454 0.31821 0.33044 0.20042 0.23021 0.01343 0.00065 -0.06681 0.01506 0.01204 0.00963 0.01236 0.00902 0.27150 0.47810 0.01565 -0.02583 0.00694 0.00669 0.00877 0.27113 0.47295 0.01519 0.01037 0.00437 0.01218 0.00494 0.27145 0.47905 0.01617 -0.01795 0.00626 0.00480 0.01136 0.27136 0.47340 0.01253 -0.00226 0.00432 0.01248 0.00466 0.27276 0.47928 0.01702 -0.02773 0.01126 0.00640 0.00449 0.27218 0.48386 0.04304 0.02283 0.00448 0.01187 0.00482 1.07784 0.91682 0.38345 0.40406 0.39269 1.06793 0.76890 0.79767 0.78473 0.92348 0.59738 0.64318 0.60151 -0.08611 0.00038 0.03120 0.03795 0.00033 0.00069 0.00045 0.00032 0.00049 1.07784 0.91682 0.39365 0.41320 0.37342 1.06962 0.78485 0.81406 0.75745 0.90730 0.61065 0.64382 0.54532 -0.05181 0.01380 0.03335 0.05545 0.00086 0.00095 0.00045 0.00015 0.00017 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H F F 0.221395 -0.353550 -0.319842 -0.510784 -0.097436 0.246716 -0.064233 0.238727 0.213421 0.351106 -0.081754 0.282673 0.021744 0.141592 -0.309406 -0.241136 -0.393737 0.277508 0.210302 -0.431348 0.287705 0.198344 -0.474183 0.238184 0.208883 0.228859 0.223494 0.236523 0.156939 -0.345328 -0.361376 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 30 31 C C C C C B C N C C C C C F F -0.132156 -0.073126 -0.272058 -0.097436 0.149188 0.269353 0.021744 0.424265 0.178403 0.244913 0.053331 0.021005 -0.080722 -0.345328 -0.361376 -0.00000 196.364 6.588 163.567 -5.397 13.800 129.519 172.007 1.488 165.114 -4.897 12.971 131.477 -0.0005 0.0007 0.0007 12.7153 24.6999 37.0265 51.1687 109.3041 136.7634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1589 106.5594 130.5330 143.3473 178.7903 226.2854 246.3456 278.2325 333.3314 354.9755 373.0836 414.6811 446.8099 479.7878 510.3710 564.4199 581.0974 589.3690 621.0885 662.0773 762.4284 766.2968 787.1284 791.9221 807.9596 829.3825 860.3055 873.0019 897.2122 906.3013 907.9973 930.5142 937.1353 983.4972 1012.6875 1025.4558 1043.3805 1064.5129 1070.4143 1080.0160 1088.1130 1096.5514 1119.6281 1126.2469 1188.7308 1194.9597 1222.8970 1235.1320 1249.3824 1270.2698 1298.3040 1315.0713 1331.9889 1362.2086 1376.7972 1393.1217 1410.4080 1433.1529 1435.4838 1449.6192 1482.0262 1492.2728 1499.9343 1511.4724 1556.2645 1647.3139 1680.9840 1686.0793 1819.4591 1867.5617 1952.4586 2469.1480 3057.2110 3058.6856 3079.8777 3108.8259 3116.1477 3120.5092 3141.4972 3152.4919 3181.6143 3191.0504 3199.5577 3214.9044 3226.5366 3278.9952 4002.2899 10.5038 4.9677 4.8144 5.1109 2.9686 4.4850 6.6337 5.1556 4.8284 3.8506 3.8507 1.7504 2.4647 8.3655 3.7316 3.7534 4.7864 3.1283 5.6140 5.4814 2.4133 2.5747 1.9892 2.9942 4.5497 2.6588 2.8354 1.5487 1.8526 2.7233 1.4690 2.1089 2.2490 1.3737 1.4590 1.3234 2.3981 2.0491 1.8197 1.5814 1.4718 1.7139 1.9461 2.0044 1.1440 1.9112 2.9908 1.3145 1.7025 1.7382 1.4034 1.6862 2.9791 1.3573 1.4180 1.5615 1.3331 1.2965 1.2027 1.1848 1.7284 1.1929 1.1562 1.9746 1.4530 5.4055 1.0596 5.1161 1.0526 1.0391 1.0537 1.0861 1.0660 1.0658 1.0633 1.0825 1.1001 1.0947 1.0818 1.0992 1.0871 1.0890 1.0939 1.0984 1.0832 1.0787 1.0358 0.0115 0.0332 0.0483 0.0619 0.0559 0.1353 0.2372 0.2352 0.3161 0.2859 0.3158 0.1773 0.2899 1.1346 0.5727 0.7045 0.9523 0.6402 1.2759 1.4157 0.8265 0.8908 0.7262 1.1063 1.7499 1.0776 1.2364 0.6954 0.8787 1.3179 0.7136 1.0759 1.1637 0.7829 0.8816 0.8199 1.5381 1.3681 1.2284 1.0868 1.0267 1.2142 1.4374 1.4980 0.9524 1.6079 2.6353 1.1815 1.5658 1.6525 1.3938 1.7181 3.1141 1.4840 1.5836 1.7856 1.5624 1.5689 1.4602 1.4669 2.2367 1.5652 1.5326 2.6579 2.0734 8.6425 1.7641 8.5692 2.0530 2.1354 2.3667 3.9015 5.8703 5.8750 5.9428 6.1640 6.2941 6.2804 6.2901 6.4361 6.4837 6.5332 6.5978 6.6890 6.6442 6.8335 9.7754 1.9546 1.3687 4.7370 9.1131 5.1117 11.2571 14.2371 5.5703 6.7460 1.9691 2.0673 0.4602 1.6880 0.5813 8.7482 6.3806 9.3073 3.2840 28.5058 1.2536 48.3732 67.3118 23.3843 24.2800 120.3196 3.5929 2.6290 0.1736 49.8374 73.6213 21.4270 7.0008 9.8415 0.2093 7.6871 0.1718 16.8574 43.7779 11.4006 75.8874 27.3926 29.4375 81.8296 5.0150 1.6470 128.9073 9.5776 14.8533 23.3014 1.1909 11.6903 11.3952 1.8098 0.5826 0.2559 2.4780 2.8019 75.8792 8.5353 9.2469 38.3854 3.3050 8.5498 12.3982 54.7783 22.7309 7.0431 15.2916 4.9928 11.4994 9.0117 413.9045 11.5156 11.0996 33.7838 46.6988 20.7510 30.4360 5.5468 16.2016 5.1809 1.9976 30.3378 16.5124 6.8425 376.6522 40.0661 -0.04 0.02 -0.12 -0.03 0.01 -0.07 -0.03 -0.01 0.02 -0.03 0.03 -0.10 -0.03 -0.02 0.07 -0.04 -0.03 0.05 -0.02 0.02 -0.03 -0.03 0.05 -0.16 -0.02 0.03 -0.05 0.05 -0.05 0.07 0.06 -0.12 0.50 -0.03 -0.01 0.11 -0.03 -0.00 0.04 -0.03 0.01 0.08 -0.03 0.01 0.08 -0.02 0.03 0.08 -0.04 0.01 0.09 -0.04 0.01 0.08 -0.02 0.01 0.08 -0.03 0.04 0.10 -0.02 0.03 0.08 -0.01 0.03 0.08 -0.03 0.03 0.10 -0.04 0.01 0.09 -0.04 0.01 0.10 -0.02 0.06 0.10 -0.04 0.04 0.12 -0.03 0.03 0.11 -0.02 0.04 0.08 -0.31 0.06 -0.21 0.52 -0.15 -0.20 0.04 -0.09 0.18 0.03 -0.05 0.10 0.04 -0.10 0.25 -0.01 0.05 -0.18 0.03 -0.06 0.14 0.07 -0.17 0.42 -0.02 0.07 -0.25 -0.02 0.10 -0.33 -0.04 0.14 -0.43 -0.03 0.01 0.03 -0.07 -0.03 -0.08 0.00 0.01 -0.08 0.00 0.01 -0.06 0.01 0.00 -0.05 -0.04 0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.02 0.04 -0.07 0.03 -0.03 -0.03 -0.00 0.02 0.07 -0.06 0.02 0.10 -0.03 -0.06 0.03 -0.04 0.00 0.01 -0.06 0.06 -0.07 -0.02 0.07 -0.02 -0.01 0.01 0.10 -0.10 0.04 0.08 -0.06 -0.01 0.02 -0.07 0.09 0.00 -0.06 0.06 -0.07 -0.06 -0.07 -0.02 0.23 0.04 -0.02 0.09 -0.39 -0.00 0.04 -0.21 -0.01 0.00 -0.07 0.03 0.02 -0.11 0.01 -0.03 0.11 -0.03 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