Gaussian 16 GINC-IRENE4401 PENASFRA me_benzopyrrolidine_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 168.94609999999994 1 1 AuxInfo=1/0/N:12,16,2,4,23,26,3,7,21,22,5,9,11,20/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,14.4/rA:33nHC3C3C3C3HC3HC3HBCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s12;s11;s16;s16;s16;s9;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s20;/rC:.5012,.4484,.2238;1.5802,.3376,.1965;2.3877,1.4601,.0723;2.1441,-.9342,.2874;3.789,1.3797,.0307;1.9215,2.4381,.0046;3.5236,-1.0656,.2544;1.516,-1.8122,.3836;4.2938,.0839,.1281;3.9812,-2.0477,.3213;4.7493,2.6883,-.1901;4.2156,3.9891,.6304;3.2428,4.3389,.2558;4.0937,3.8027,1.7054;4.9067,4.835,.526;4.8958,2.9781,-1.7955;5.5673,3.8235,-1.9935;5.2785,2.1237,-2.3722;3.9214,3.2336,-2.2353;5.7591,-.0196,.0899;6.4296,-.6477,1.2636;6.3557,-.666,-1.1245;7.8742,-.7435,.7992;5.9824,-1.6293,1.4301;6.2625,-.0209,2.1387;7.7603,-1.1237,-.6914;6.3464,.0664,-1.93;5.7138,-1.5005,-1.4044;8.3602,.2287,.913;8.4413,-1.4709,1.3788;8.539,-.6484,-1.2869;7.8548,-2.2023,-.8238;6.0277,1.0016,.0951; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_benzopyrrolidine_prot.log nprocshared=128 mem=30GB chk=me_benzopyrrolidine_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_benzopyrrolidine_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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 12 12 12 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 26 26 2 3 4 5 6 7 8 9 11 9 10 20 12 16 13 14 15 17 18 19 21 22 33 23 24 25 26 27 28 26 29 30 31 32 1.0851 1.3883 1.3942 1.4042 1.0855 1.3862 1.0837 1.3941 1.6381 1.3894 1.0855 1.4694 1.6279 1.638 1.0995 1.0979 1.0973 1.0977 1.0996 1.0991 1.4905 1.4995 1.056 1.5204 1.0915 1.0893 1.5395 1.0887 1.0894 1.5426 1.0928 1.0894 1.0894 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 9 5 5 7 5 5 12 11 11 11 13 13 14 11 11 11 17 17 18 9 9 9 21 21 22 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 33 22 33 33 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 119.8761 119.5802 120.5437 122.4664 118.9638 118.5699 119.1689 120.6936 120.1374 114.3623 122.9121 122.6564 118.388 120.2531 121.3582 125.0705 115.1373 119.7923 112.2192 109.0166 112.4506 111.881 113.2219 111.1949 106.8227 106.2293 107.0885 111.5758 114.0548 110.7387 106.9179 106.9291 106.2168 117.2457 116.6237 100.6841 106.0906 106.8111 108.6401 102.3226 108.343 108.7285 112.2857 115.3039 109.4009 105.2664 107.806 107.6889 114.5771 112.4603 108.6839 103.9217 109.5521 111.973 110.6566 112.8265 107.885 105.4196 111.6359 109.809 111.5841 110.77 107.6476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 16 16 16 5 5 5 12 12 12 9 9 9 22 22 22 33 33 33 9 9 9 21 21 21 33 33 33 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 12 16 12 16 5 20 5 20 21 22 33 21 22 33 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 -179.964 0.0381 0.0622 -179.9357 -179.8707 0.076 0.1031 -179.9502 -0.1701 176.8759 179.8278 -3.1262 -0.144 -179.8437 179.909 0.2092 0.128 -179.845 -176.9265 3.1005 40.2295 -85.0185 -142.967 91.785 0.0259 179.9978 179.7222 -0.306 121.0508 -111.5873 5.6974 -58.9238 68.4382 -174.2771 -65.2608 55.5154 176.1344 58.0809 178.8571 -60.5239 -177.5907 -56.3119 63.4262 57.2962 178.5749 -61.687 173.0055 54.2304 -64.5812 40.6955 -78.0796 163.1087 -75.0679 166.1569 47.3453 -159.0586 78.2247 -38.8786 -26.4035 -149.1202 93.7765 88.1142 -34.6025 -151.7058 -38.5493 79.7263 -160.6225 77.4052 -164.3192 -44.6679 -156.377 -38.1014 81.5498 1.8031 -119.5243 121.1663 120.0576 -1.2698 -120.5792 -115.175 123.4976 4.1882 22.6302 143.9913 -96.0932 -94.8816 26.4795 146.395 144.1357 -94.5032 25.4124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00254 0.00298 0.00573 0.01024 0.01444 0.01817 0.01984 0.02070 0.02146 0.02175 0.02213 0.02220 0.02226 0.02256 0.02387 0.02669 0.03934 0.04277 0.04399 0.04652 0.04797 0.04942 0.05106 0.05365 0.05495 0.05520 0.05722 0.06032 0.06702 0.06906 0.07115 0.07181 0.07205 0.07378 0.07573 0.08818 0.09409 0.10740 0.12075 0.13470 0.15031 0.15692 0.15972 0.15985 0.16035 0.16069 0.16085 0.16247 0.17364 0.19912 0.20615 0.20915 0.21744 0.22023 0.22412 0.23367 0.23865 0.24918 0.26869 0.26996 0.27496 0.27969 0.29753 0.31715 0.32633 0.33342 0.33549 0.33736 0.33935 0.33959 0.34082 0.34569 0.34716 0.34760 0.34879 0.34880 0.34945 0.35083 0.35257 0.35390 0.35452 0.35487 0.35552 0.37434 0.40112 0.41937 0.44940 0.45836 0.46494 0.47463 0.48304 0.77749 -2.25123123e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.04700 2.62074 2.62441 2.65559 2.04783 2.62200 2.04664 2.64561 2.99578 2.61860 2.04878 2.78723 2.95988 2.98804 2.08087 2.06369 2.06587 2.08208 2.06904 2.06786 2.84628 2.86501 1.92878 2.86745 2.06006 2.05759 2.90760 2.05749 2.05423 2.91249 2.06645 2.05720 2.05735 2.05977 2.09397 2.09672 2.09236 2.13630 2.07208 2.07478 2.08984 2.10417 2.08915 2.01447 2.05417 2.21445 2.07920 2.08752 2.11646 2.15349 2.07623 2.05236 2.07517 2.16248 2.04504 1.86702 2.01075 1.96213 1.86218 1.84304 1.90780 1.91043 2.05830 1.90724 1.89916 1.81417 1.85851 2.02081 2.03728 1.85016 1.84220 1.85005 1.84797 1.78487 1.87303 1.89549 1.96210 2.02616 1.91136 1.83569 1.87953 1.88039 2.00027 1.97000 1.89173 1.81235 1.92032 1.94712 1.93835 1.96628 1.87976 1.84581 1.94529 1.91308 1.94902 1.93128 1.87983 -3.12559 0.00794 0.03298 -3.11667 -3.14101 -0.00692 -0.01642 3.11766 -0.01565 3.11132 3.13401 -0.02220 -0.01583 3.12293 3.13321 -0.01122 -0.01820 -3.10796 3.13957 0.04982 0.46773 -2.63898 -2.69036 0.48611 0.03411 3.12452 -3.10460 -0.01419 1.94437 -2.15347 -0.10109 -1.14838 1.03696 3.08934 -1.54894 0.51755 2.71888 1.56011 -2.65658 -0.45525 -1.79732 0.38542 2.50973 1.37859 -2.72185 -0.59754 2.98805 0.92045 -1.14431 0.70588 -1.36172 2.85671 -1.24961 2.96598 0.90122 -2.70723 1.43547 -0.60170 -0.43458 -2.57506 1.67096 1.52238 -0.61811 -2.65528 -0.69444 1.38122 -2.81676 1.30893 -2.89860 -0.81339 -2.75449 -0.67883 1.40638 -0.00230 -2.12366 2.08013 2.05837 -0.06298 -2.14238 -2.04779 2.11404 0.03465 0.43134 2.55028 -1.63904 -1.63191 0.48703 2.58089 2.54082 -1.62342 0.47044 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.90760 2.05749 2.05421 2.91250 2.06646 2.05720 2.05735 2.05977 2.09398 2.09672 2.09236 2.13630 2.07207 2.07478 2.08985 2.10416 2.08915 2.01447 2.05412 2.21449 2.07921 2.08751 2.11646 2.15348 2.07625 2.05235 2.07516 2.16249 2.04504 1.86699 2.01078 1.96215 1.86217 1.84305 1.90780 1.91048 2.05835 1.90715 1.89913 1.81421 1.85848 2.02085 2.03726 1.85019 1.84216 1.85006 1.84795 1.78489 1.87300 1.89550 1.96210 2.02616 1.91136 1.83572 1.87955 1.88033 2.00033 1.96996 1.89172 1.81238 1.92033 1.94712 1.93833 1.96628 1.87975 1.84580 1.94528 1.91307 1.94899 1.93134 1.87983 -3.12561 0.00794 0.03294 -3.11670 -3.14107 -0.00691 -0.01646 3.11770 -0.01555 3.11133 3.13410 -0.02221 -0.01578 3.12300 3.13318 -0.01122 -0.01830 -3.10815 3.13959 0.04974 0.46783 -2.63879 -2.69039 0.48618 0.03413 3.12464 -3.10460 -0.01409 1.94450 -2.15337 -0.10101 -1.14834 1.03697 3.08933 -1.54882 0.51764 2.71901 1.56014 -2.65658 -0.45521 -1.79762 0.38516 2.50940 1.37839 -2.72202 -0.59778 2.98806 0.92047 -1.14427 0.70592 -1.36167 2.85677 -1.24954 2.96605 0.90131 -2.70743 1.43518 -0.60197 -0.43477 -2.57535 1.67069 1.52217 -0.61841 -2.65555 -0.69432 1.38133 -2.81665 1.30902 -2.89850 -0.81330 -2.75440 -0.67875 1.40645 -0.00203 -2.12334 2.08046 2.05872 -0.06259 -2.14198 -2.04744 2.11443 0.03505 0.43110 2.55001 -1.63930 -1.63217 0.48674 2.58062 2.54058 -1.62369 0.47019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000807 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.082668e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 12 12 12 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 26 26 2 3 4 5 6 7 8 9 11 9 10 20 12 16 13 14 15 17 18 19 21 22 33 23 24 25 26 27 28 26 29 30 31 32 1.0832 1.3868 1.3888 1.4053 1.0837 1.3875 1.083 1.4 1.5853 1.3857 1.0842 1.4749 1.5663 1.5812 1.1011 1.0921 1.0932 1.1018 1.0949 1.0943 1.5062 1.5161 1.0207 1.5174 1.0901 1.0888 1.5386 1.0888 1.0871 1.5412 1.0935 1.0886 1.0887 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 9 5 5 7 5 5 12 11 11 11 13 13 14 11 11 11 17 17 18 9 9 9 21 21 22 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 33 22 33 33 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 119.9758 120.1334 119.8837 122.4009 118.7215 118.876 119.7392 120.5599 119.6994 115.4204 117.6951 126.8784 119.1294 119.6059 121.2645 123.386 118.9592 117.5913 118.8987 123.9009 117.1719 106.9726 115.2076 112.422 106.6951 105.5984 109.3087 109.4598 117.9319 109.2769 108.814 103.9441 106.4845 115.7841 116.7273 106.0066 105.5501 105.9999 105.881 102.2655 107.3165 108.6033 112.42 116.0904 109.5131 105.1774 107.6889 107.7385 114.6072 112.8729 108.3879 103.8398 110.0262 111.562 111.059 112.6598 107.7024 105.7569 111.4568 109.6112 111.6709 110.6544 107.7065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 16 16 16 5 5 5 12 12 12 9 9 9 22 22 22 33 33 33 9 9 9 21 21 21 33 33 33 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 12 16 12 16 5 20 5 20 21 22 33 21 22 33 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 -179.083 0.455 1.8897 -178.5722 -179.9666 -0.3967 -0.9409 178.629 -0.8969 178.2656 179.5657 -1.2718 -0.9068 178.9307 179.5196 -0.643 -1.0428 -178.0727 179.8842 2.8543 26.7992 -151.2024 -154.1464 27.852 1.9541 179.0219 -177.8806 -0.8127 111.4044 -123.3847 -5.7919 -65.7975 59.4134 177.0062 -88.7479 29.6534 155.7805 89.3878 -152.2109 -26.0839 -102.9791 22.0831 143.7968 78.9875 -155.9504 -34.2367 171.2025 52.7379 -65.564 40.4439 -78.0207 163.6774 -71.5974 169.9379 51.6361 -155.1129 82.2463 -34.4749 -24.8993 -147.5401 95.7387 87.2257 -35.4151 -152.1362 -39.7885 79.1379 -161.3884 74.996 -166.0776 -46.6039 -157.8207 -38.8943 80.5794 -0.1318 -121.6765 119.1829 117.936 -3.6087 -122.7493 -117.3296 121.1257 1.9851 24.7139 146.1204 -93.9101 -93.5018 27.9047 147.8743 145.5782 -93.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 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 6 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 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 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3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 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 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27097 0.48838 0.00447 -0.04436 0.01488 0.00412 0.00551 1.10442 0.88466 0.23477 0.23859 0.16522 0.75845 0.52940 0.53352 0.42656 0.45956 0.24495 0.14922 0.34377 0.16896 0.04807 -0.03244 0.01891 0.00393 0.00459 0.00984 0.02250 0.01716 1.10447 0.88465 0.23436 0.23794 0.16109 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0.00665 0.01290 0.00587 1.13284 0.85398 0.15224 0.20710 0.09057 0.66143 0.32204 0.43664 0.21170 0.33724 0.04585 0.04867 0.03203 0.05009 -0.06406 -0.00702 0.04874 0.01447 0.01674 0.02329 0.03076 0.03106 1.10419 0.88493 0.21592 0.22526 0.21233 0.72169 0.51153 0.53261 0.50579 0.53129 0.38051 0.35934 0.35457 0.20212 -0.00206 -0.02424 -0.00361 0.00574 0.01005 0.00277 0.00360 0.00812 0.26102 0.47737 0.02363 0.02122 0.00886 0.00734 0.00860 0.26859 0.47292 0.05311 0.00864 0.00739 0.00585 0.01082 0.26752 0.47607 0.04053 0.01068 0.00861 0.01037 0.00507 1.10421 0.88488 0.22282 0.21451 0.21436 0.71980 0.53034 0.50472 0.50886 0.56307 0.36823 0.41667 0.37478 0.16228 -0.04248 0.02078 0.03538 0.00070 0.00825 0.01104 0.00710 0.00302 0.26137 0.47895 0.01009 0.01737 0.01106 0.00529 0.00817 0.26935 0.48568 0.05935 0.01353 0.00639 0.00874 0.00951 0.26470 0.46526 0.01060 -0.01254 0.00605 0.01085 0.00741 1.09544 0.89589 0.25686 0.27107 0.25567 0.86311 0.60215 0.61783 0.60285 0.68165 0.39958 0.44094 0.40008 -0.34179 -0.16060 -0.01828 -0.03295 0.00769 0.00890 0.00594 0.00897 0.00601 1.10449 0.88479 0.20633 0.22906 0.19047 0.74782 0.50498 0.54008 0.47016 0.51665 0.19982 0.36435 0.19206 0.03878 -0.00372 0.02563 -0.00269 0.01089 0.01996 0.01656 0.01145 0.01246 1.10450 0.88479 0.21909 0.20944 0.19524 0.74655 0.53112 0.50485 0.47835 0.50938 0.25838 0.29101 0.22926 0.05802 -0.00839 -0.00179 -0.01959 0.01273 0.01150 0.01774 0.00986 0.01529 1.10430 0.88499 0.21069 0.22152 0.20781 0.73212 0.50966 0.52718 0.51127 0.51099 0.22860 0.34564 0.25939 0.14121 -0.02892 0.02282 0.00647 0.01090 0.01265 0.00980 0.01007 0.01185 0.27293 0.45597 0.00645 0.00168 0.00504 0.01120 0.00463 0.27134 0.46740 -0.01275 -0.00339 0.00376 0.00889 0.00852 1.10430 0.88504 0.20447 0.22317 0.21058 0.73041 0.50170 0.53033 0.51591 0.52009 0.24473 0.34119 0.26910 0.12408 -0.00632 -0.00514 0.00210 0.01143 0.01264 0.00761 0.01509 0.00663 0.27226 0.46547 -0.00207 0.00674 0.00417 0.00625 0.01098 0.27385 0.45248 0.00726 0.00551 0.00768 0.01007 0.00384 0.27209 0.47213 0.01841 0.00529 0.00638 0.01092 0.00449 0.27057 0.46748 -0.00154 -0.02142 0.00748 0.00750 0.00765 0.27211 0.47082 0.00721 -0.01485 0.00853 0.00533 0.00852 0.27249 0.47067 0.01174 0.00618 0.00440 0.01311 0.00449 0.26584 0.37483 -0.01118 0.05211 0.00859 0.02383 0.00918 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 H C C C C H C H C H B C H H H C H H H N C C C H H C H H H H H H H 0.256026 -0.334608 0.001116 -0.605213 -0.062728 0.260461 -0.184642 0.273993 0.375216 0.246396 0.323603 -0.742457 0.191951 0.172673 0.181135 -0.833332 0.207704 0.147441 0.247679 0.132981 -0.280371 -0.257342 -0.450999 0.242095 0.256234 -0.449155 0.236201 0.239307 0.210291 0.262271 0.242348 0.216925 0.276799 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.491290 -0.459041 -0.455611 -0.404993 -0.403384 -0.054597 -0.021988 -0.007137 0.004996 0.010094 1.149359 1.281129 1.361361 1.203271 1.136182 1.089531 1.262196 0.255986 0.199175 0.169823 5.455437836653D+02 26.3548 0.4641 -0.4288 26.3624 85.2132 -65.1561 -80.1732 -1.1358 -4.4239 -2.2264 105.2519 -45.1174 -60.1344 -1.1358 -4.4239 -2.2264 -52.4329 -128.8746 3.1612 -310.2621 -77.4994 -19.8481 -361.6252 -52.0907 -3.7119 -6.8736 -5448.4801 -1689.8004 -361.7507 -793.8490 53.4925 -398.7609 0.9374 135.7366 38.5901 -2066.6840 -2027.8298 -358.7590 -8.1852 22.3769 -178.0590 0 -548.1227088 5.029E-9 1.164E-5 78.2521817,-33.5436938,-44.7084879,-0.8444732,-3.28903,-1.6553059 C01 [X(C12H19B1N1)] 1.3773074 -0.8946343 -0.0971338 -0.000002924 -0.000000736 -0.000020707 -0.000001738 0.000007052 -0.000016569 -0.000004751 -0.000002237 -0.000009632 -0.000001457 -0.000002406 -0.000024676 0.000000323 -0.000004489 0.000006729 -0.000000902 0.000001264 -0.000004980 -0.000008354 -0.000004457 -0.000015175 -0.000007694 -0.000001039 -0.000033714 -0.000001337 0.000005431 -0.000003093 -0.000009118 -0.000000515 -0.000027246 -0.000002040 0.000017985 0.000007855 -0.000004671 -0.000004514 0.000023326 0.000009201 0.000002869 0.000022498 0.000001784 -0.000003521 0.000020042 0.000003327 -0.000004661 0.000031994 0.000013286 0.000007827 0.000016401 0.000009644 0.000000128 0.000028904 0.000012275 0.000011638 0.000014131 0.000001694 0.000009785 0.000029966 -0.000001179 -0.000007512 -0.000019017 -0.000003184 -0.000014058 -0.000003072 -0.000000190 0.000019146 -0.000003894 -0.000003130 -0.000002143 -0.000000604 -0.000007900 -0.000012653 -0.000010990 -0.000007410 -0.000017033 0.000004720 0.000003454 -0.000006905 -0.000001470 0.000007114 0.000013636 -0.000001830 0.000004881 0.000011641 -0.000010354 0.000001442 -0.000009628 0.000011686 -0.000008260 -0.000016017 -0.000000242 0.000003646 0.000011083 0.000001151 0.000000067 0.000001132 -0.000019094 0.000004100 -0.000006096 0.000006956 168.94609999999994 AuxInfo=1/0/N:12,16,2,4,23,26,3,7,21,22,5,9,11,20/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,14.4/rA:33nHC3C3C3C3HC3HC3HBCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s12;s11;s16;s16;s16;s9;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s20;/rC:.4513,.2546,.6106;1.5226,.2104,.4565;2.2392,1.3766,.2332;2.1838,-1.01,.5021;3.6264,1.3766,.0086;1.7077,2.3209,.2247;3.5563,-1.0571,.3042;1.6381,-1.9249,.6977;4.2411,.1193,.0448;4.0728,-2.0088,.3575;4.3267,2.7701,-.2761;3.6784,4.0746,.2994;2.9601,4.4356,-.4532;3.1203,3.9455,1.2291;4.4051,4.8818,.4231;5.6315,2.9385,-1.1532;6.5005,3.0899,-.4931;5.8695,2.1504,-1.8751;5.5667,3.8711,-1.7219;5.7021,.0331,-.1382;6.4912,-.3816,1.0759;6.197,-.851,-1.266;7.8807,-.5881,.5022;6.0527,-1.3081,1.447;6.3964,.3946,1.8336;7.6213,-1.2658,-.8575;6.1396,-.2745,-2.1879;5.5178,-1.6958,-1.347;8.3791,.3765,.3718;8.4997,-1.194,1.1615;8.3538,-.963,-1.6038;7.6734,-2.3504,-.7626;6.0134,.9779,-.3668; Gaussian 16 GINC-IRENE4401 PENASFRA me_benzopyrrolidine_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:12,16,2,4,23,26,3,7,21,22,5,9,11,20/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,14.4/rA:33nHC3C3C3C3HC3HC3HBCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s12;s11;s16;s16;s16;s9;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s20;/rC:.4513,.2546,.6106;1.5226,.2104,.4565;2.2392,1.3766,.2332;2.1838,-1.01,.5021;3.6264,1.3766,.0086;1.7077,2.3209,.2247;3.5563,-1.0571,.3042;1.6381,-1.9249,.6977;4.2411,.1193,.0448;4.0728,-2.0088,.3575;4.3267,2.7701,-.2761;3.6784,4.0746,.2994;2.9601,4.4356,-.4532;3.1203,3.9455,1.2291;4.4051,4.8818,.4231;5.6315,2.9385,-1.1532;6.5005,3.0899,-.4931;5.8695,2.1504,-1.8751;5.5667,3.8711,-1.7219;5.7021,.0331,-.1382;6.4912,-.3816,1.0759;6.197,-.851,-1.266;7.8807,-.5881,.5022;6.0527,-1.3081,1.447;6.3964,.3946,1.8336;7.6213,-1.2658,-.8575;6.1396,-.2745,-2.1879;5.5178,-1.6958,-1.347;8.3791,.3765,.3718;8.4997,-1.194,1.1615;8.3538,-.963,-1.6038;7.6734,-2.3504,-.7626;6.0134,.9779,-.3668; me_benzopyrrolidine_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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 12 12 12 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 26 26 2 3 4 5 6 7 8 9 11 9 10 20 12 16 13 14 15 17 18 19 21 22 33 23 24 25 26 27 28 26 29 30 31 32 1.0832 1.3868 1.3888 1.4053 1.0837 1.3875 1.083 1.4 1.5853 1.3857 1.0842 1.4749 1.5663 1.5812 1.1011 1.0921 1.0932 1.1018 1.0949 1.0943 1.5062 1.5161 1.0207 1.5174 1.0901 1.0888 1.5386 1.0888 1.0871 1.5412 1.0935 1.0886 1.0887 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 4 4 9 5 5 7 5 5 12 11 11 11 13 13 14 11 11 11 17 17 18 9 9 9 21 21 22 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 33 22 33 33 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 119.9758 120.1334 119.8837 122.4009 118.7215 118.876 119.7392 120.5599 119.6994 115.4204 117.6951 126.8784 119.1294 119.6059 121.2645 123.386 118.9592 117.5913 118.8987 123.9009 117.1719 106.9726 115.2076 112.422 106.6951 105.5984 109.3087 109.4598 117.9319 109.2769 108.814 103.9441 106.4845 115.7841 116.7273 106.0066 105.5501 105.9999 105.881 102.2655 107.3165 108.6033 112.42 116.0904 109.5131 105.1774 107.6889 107.7385 114.6072 112.8729 108.3879 103.8398 110.0262 111.562 111.059 112.6598 107.7024 105.7569 111.4568 109.6112 111.6709 110.6544 107.7065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 16 16 16 5 5 5 12 12 12 9 9 9 22 22 22 33 33 33 9 9 9 21 21 21 33 33 33 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 12 16 12 16 5 20 5 20 21 22 33 21 22 33 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 -179.083 0.455 1.8897 -178.5722 -179.9666 -0.3967 -0.9409 178.629 -0.8969 178.2656 179.5657 -1.2718 -0.9068 178.9307 179.5196 -0.643 -1.0428 -178.0727 179.8842 2.8543 26.7992 -151.2024 -154.1464 27.852 1.9541 179.0219 -177.8806 -0.8127 111.4044 -123.3847 -5.7919 -65.7975 59.4134 177.0062 -88.7479 29.6534 155.7805 89.3878 -152.2109 -26.0839 -102.9791 22.0831 143.7968 78.9875 -155.9504 -34.2367 171.2025 52.7379 -65.564 40.4439 -78.0207 163.6774 -71.5974 169.9379 51.6361 -155.1129 82.2463 -34.4749 -24.8993 -147.5401 95.7387 87.2257 -35.4151 -152.1362 -39.7885 79.1379 -161.3884 74.996 -166.0776 -46.6039 -157.8207 -38.8943 80.5794 -0.1318 -121.6765 119.1829 117.936 -3.6087 -122.7493 -117.3296 121.1257 1.9851 24.7139 146.1204 -93.9101 -93.5018 27.9047 147.8743 145.5782 -93.0153 26.9543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00169 0.00295 0.00385 0.00726 0.01515 0.01560 0.01648 0.01776 0.01795 0.01919 0.02261 0.02308 0.02496 0.02764 0.02830 0.02937 0.03727 0.03828 0.03932 0.04011 0.04050 0.04138 0.04341 0.04521 0.04888 0.05112 0.05131 0.05257 0.05399 0.05485 0.06111 0.06517 0.06553 0.06686 0.06834 0.09183 0.09853 0.10019 0.10137 0.10424 0.10791 0.10984 0.11269 0.11580 0.11606 0.12314 0.12532 0.13035 0.14224 0.15917 0.16168 0.18160 0.19014 0.19489 0.21259 0.22710 0.22859 0.24092 0.24610 0.25181 0.26092 0.27688 0.27898 0.28390 0.29258 0.30482 0.32861 0.33028 0.33274 0.33683 0.33761 0.34142 0.34203 0.34507 0.34526 0.34668 0.35070 0.35177 0.35223 0.35413 0.35771 0.36253 0.36520 0.36562 0.36902 0.40815 0.43235 0.44218 0.47426 0.48477 0.51970 0.81061 Angle between quadratic step and forces= 79.62 degrees. 1 2 0.00056553 0.00000027 0.00000021 0.00000003 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 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 2.04700 2.62074 2.62441 2.65559 2.04783 2.62200 2.04664 2.64561 2.99578 2.61860 2.04878 2.78723 2.95988 2.98804 2.08087 2.06369 2.06587 2.08208 2.06904 2.06786 2.84628 2.86501 1.92878 2.86745 2.06006 2.05759 2.90760 2.05749 2.05423 2.91249 2.06645 2.05720 2.05735 2.05977 2.09397 2.09672 2.09236 2.13630 2.07208 2.07478 2.08984 2.10417 2.08915 2.01447 2.05417 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0.00029 0.00040 0.00039 0.00038 0.00044 0.00043 0.00041 -0.00021 -0.00015 -0.00022 -0.00025 -0.00018 -0.00026 0.00006 0.00005 0.00008 0.00016 0.00015 0.00019 0.00014 0.00013 0.00017 -0.00070 -0.00086 -0.00086 -0.00076 -0.00092 -0.00092 -0.00074 -0.00090 -0.00090 0.00049 0.00056 0.00048 0.00050 0.00057 0.00049 0.00045 0.00052 0.00043 0.00106 0.00120 0.00124 0.00122 0.00136 0.00141 0.00123 0.00137 0.00142 -0.00097 -0.00105 -0.00104 -0.00108 -0.00116 -0.00115 -0.00102 -0.00110 -0.00109 2.04700 2.62072 2.62441 2.65561 2.04783 2.62198 2.04664 2.64560 2.99580 2.61862 2.04877 2.78727 2.95988 2.98805 2.08086 2.06369 2.06586 2.08209 2.06905 2.06786 2.84629 2.86489 1.92878 2.86748 2.06005 2.05758 2.90761 2.05749 2.05422 2.91255 2.06644 2.05721 2.05735 2.05976 2.09399 2.09671 2.09236 2.13631 2.07207 2.07478 2.08985 2.10416 2.08915 2.01447 2.05414 2.21447 2.07922 2.08748 2.11648 2.15347 2.07627 2.05235 2.07512 2.16250 2.04506 1.86701 2.01075 1.96215 1.86218 1.84306 1.90777 1.91045 2.05837 1.90709 1.89915 1.81424 1.85851 2.02085 2.03723 1.85020 1.84211 1.85008 1.84801 1.78494 1.87301 1.89549 1.96209 2.02615 1.91134 1.83572 1.87960 1.88028 2.00036 1.96990 1.89174 1.81246 1.92037 1.94702 1.93833 1.96628 1.87972 1.84583 1.94526 1.91305 1.94891 1.93144 1.87982 -3.12565 0.00788 0.03289 -3.11676 -3.14106 -0.00694 -0.01645 3.11768 -0.01551 3.11149 3.13415 -0.02203 -0.01575 3.12307 3.13324 -0.01112 -0.01829 -3.10821 3.13946 0.04954 0.46782 -2.63894 -2.69026 0.48617 0.03409 3.12467 -3.10468 -0.01410 1.94490 -2.15307 -0.10065 -1.14801 1.03720 3.08963 -1.54854 0.51794 2.71926 1.56055 -2.65615 -0.45484 -1.79753 0.38528 2.50951 1.37834 -2.72203 -0.59780 2.98810 0.92050 -1.14423 0.70604 -1.36156 2.85690 -1.24947 2.96611 0.90139 -2.70793 1.43461 -0.60256 -0.43533 -2.57598 1.67003 1.52164 -0.61901 -2.65618 -0.69395 1.38178 -2.81628 1.30943 -2.89803 -0.81291 -2.75404 -0.67832 1.40680 -0.00124 -2.12246 2.08138 2.05959 -0.06162 -2.14097 -2.04656 2.11541 0.03607 0.43037 2.54923 -1.64008 -1.63300 0.48587 2.57974 2.53980 -1.62452 0.46936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003573 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.561251e-08 0.000000 1.083227 0.000000 2.144261 1.386837 0.000000 2.147675 1.388777 2.402343 0.000000 3.420924 2.446778 1.405280 2.832117 0.000000 2.448852 2.131210 1.083663 3.376180 2.149408 0.000000 3.384563 2.401162 2.768102 1.387501 2.452591 3.851534 0.000000 2.483244 2.152012 3.387749 1.083037 3.915124 4.272628 2.141767 0.000000 3.834198 2.751016 2.371460 2.391060 1.399995 3.361194 1.385702 3.373497 0.000000 4.278121 3.382049 3.852053 2.141706 3.432507 4.935352 1.084167 2.459728 2.157540 0.000000 4.704509 3.866713 2.561013 4.414402 1.585298 2.704028 3.946837 5.497226 2.671511 4.827401 0.000000 5.010292 4.427630 3.058567 5.303628 2.714111 2.639068 5.133153 6.349441 4.003243 6.096480 1.566300 0.000000 4.990613 4.554770 3.216884 5.583000 3.164571 2.549515 5.576595 6.597569 4.529819 6.589802 2.161659 1.101148 0.000000 4.596595 4.135277 2.892669 5.095417 2.888803 2.375662 5.106059 6.077936 4.159196 6.092732 2.258955 1.092058 1.759554 0.000000 6.089246 5.489280 4.124804 6.297217 3.614529 3.724778 6.000480 7.352796 4.780370 6.899001 2.225898 1.093209 1.747858 1.782471 0.000000 6.094970 5.188121 3.983635 5.497068 2.794569 4.204325 4.732374 6.559378 3.363987 5.402576 1.581204 2.686164 3.141257 3.604991 2.786651 0.000000 6.771266 5.828624 4.649916 6.036083 3.383409 4.906927 5.147997 7.085839 3.770782 5.710904 2.207924 3.092287 3.787734 3.888992 2.905389 1.101790 0.000000 6.255347 5.300493 4.268793 5.405911 3.029582 4.664611 4.515348 6.413396 3.234683 5.050927 2.306706 3.637539 3.963331 4.518484 3.858328 1.094889 1.786282 0.000000 6.684792 5.873713 4.595327 6.341592 3.603016 4.591720 5.695101 7.408218 4.353705 6.413232 2.200012 2.773499 2.953297 3.833869 2.640345 1.094265 1.729862 1.753891 0.000000 5.308556 4.225331 3.732897 3.725168 2.476900 4.617484 2.447215 4.587849 1.474939 2.658917 3.066251 4.541023 5.196117 4.882898 5.050527 3.078420 3.179231 2.743707 4.154174 0.000000 6.091071 5.041901 4.677639 4.390669 3.526627 5.559656 3.108927 5.106542 2.525214 3.002085 4.055369 5.326612 6.165367 5.487315 5.699297 4.090376 3.809620 3.937774 5.173811 1.506189 0.000000 6.144701 5.093509 4.782673 4.388360 3.632467 5.695358 3.079225 5.078658 2.546641 2.913549 4.194065 5.749398 6.251873 6.220836 6.239359 3.833113 4.027432 3.080053 4.785802 1.516096 2.406551 0.000000 7.477801 6.408188 5.979817 5.712539 4.711919 6.829708 4.354288 6.387087 3.735775 4.066904 4.951132 6.280213 7.096594 6.613874 6.481194 4.498440 4.052507 4.146795 5.494180 2.354177 1.517391 2.455743 0.000000 5.875110 4.879397 4.819041 3.993769 3.894003 5.791602 2.756981 4.519957 2.699109 2.365980 4.751814 5.994017 6.794459 6.020587 6.486820 4.997218 4.827734 4.799078 6.091200 2.105814 1.090136 2.755011 2.180057 0.000000 6.071151 5.067916 4.561485 4.635942 3.459373 5.318161 3.537305 5.413982 2.814322 3.654351 3.791723 4.825331 5.776385 4.869016 5.107851 3.997172 3.562133 4.136989 5.041429 2.121439 1.088828 3.346451 2.222889 1.779577 0.000000 7.474951 6.410857 6.094068 5.610713 4.867303 7.000370 4.232860 6.216966 3.762684 3.823607 5.242124 6.738240 7.375261 7.195139 7.055233 4.660704 4.512244 3.971701 5.599671 2.426395 2.407630 1.538634 1.541221 2.787937 3.390974 0.000000 6.361421 5.342666 4.878557 4.839951 3.723764 5.674310 3.673720 5.595800 2.957045 3.709224 4.026240 5.581963 5.941586 6.212923 6.034332 3.413476 3.784395 2.459864 4.210909 2.118278 3.284395 1.088778 3.219703 3.779928 4.084788 2.224398 0.000000 5.771121 4.779958 4.762971 3.873659 3.854205 5.755096 2.642367 4.391460 2.619523 2.256419 4.744460 6.276307 6.703331 6.649035 6.901982 4.639771 4.959666 3.898229 5.579810 2.117657 2.923239 1.087050 3.198497 2.871036 3.906162 2.202110 1.764601 0.000000 7.932294 6.859001 6.222299 6.349913 4.870276 6.950512 5.031820 7.130426 4.158810 4.922821 4.750861 5.981456 6.820676 6.413106 6.007763 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2.448935 4.548878 3.260155 5.357409 2.011824 3.634669 2.462724 3.935179 4.613605 4.441148 4.295506 2.146703 2.171154 1.915875 3.225970 1.020665 2.039078 2.046260 2.587324 2.918393 2.308334 2.803556 2.213754 2.890550 2.550239 3.637995 3.282480 3.740266 0.000000 0.9210488 0.5511299 0.3877392 1 -548.122708756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 7.82D+01 3.60D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 7.15D+00 4.79D-01. 99 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.41D-01 8.27D-02. 99 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.17D-03 4.58D-03. 99 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.86D-06 3.34D-04. 99 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.99D-08 2.03D-05. 96 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 3.01D-10 1.43D-06. 23 vectors produced by pass 7 Test12= 1.98D-14 1.00D-09 XBig12= 1.56D-12 1.05D-07. 3 vectors produced by pass 8 Test12= 1.98D-14 1.00D-09 XBig12= 8.19D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 716 with 102 vectors. Isotropic polarizability for W= 0.000000 170.41 Bohr**3. 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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 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 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 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27097 0.48838 0.00447 -0.04436 0.01488 0.00412 0.00551 1.10442 0.88466 0.23477 0.23859 0.16522 0.75845 0.52940 0.53352 0.42656 0.45956 0.24495 0.14922 0.34377 0.16896 0.04807 -0.03244 0.01891 0.00393 0.00459 0.00984 0.02250 0.01716 1.10447 0.88465 0.23436 0.23794 0.16109 0.76132 0.52891 0.53364 0.41468 0.45989 0.18003 0.26242 0.33913 -0.19544 -0.09714 0.09664 0.03274 0.00437 0.00892 0.00576 0.01844 0.02206 1.10444 0.88466 0.23474 0.23830 0.16338 0.76077 0.52910 0.53509 0.42202 0.45184 0.18077 0.24230 0.33580 0.28203 0.03441 0.12740 0.01915 0.00388 0.00915 0.00650 0.01895 0.02054 1.10443 0.88476 0.23184 0.23466 0.16667 0.75270 0.53302 0.54076 0.43194 0.45237 0.21148 0.16444 0.37228 0.02262 -0.02093 -0.10076 0.02604 0.00387 0.00902 0.00683 0.01730 0.01736 0.27256 0.48046 0.01660 -0.05486 0.00668 0.01285 0.00524 1.10436 0.88466 0.23824 0.23088 0.17511 0.75277 0.53171 0.51814 0.44474 0.45122 0.21504 0.20269 0.36320 -0.07751 0.03989 0.03190 0.02117 0.00474 0.00925 0.00620 0.01455 0.02170 0.27094 0.48693 -0.00232 -0.05413 0.00704 0.01192 0.00561 1.10451 0.88465 0.18123 0.25219 0.19196 0.75679 0.44947 0.55259 0.48037 0.41303 0.05226 0.19195 0.37191 -0.03810 -0.03471 -0.20110 -0.07105 0.00620 0.00888 0.01404 0.03545 0.02226 0.27095 0.48423 0.01418 -0.04117 0.00665 0.01290 0.00587 1.13284 0.85398 0.15224 0.20710 0.09057 0.66143 0.32204 0.43664 0.21170 0.33724 0.04585 0.04867 0.03203 0.05009 -0.06406 -0.00702 0.04874 0.01447 0.01674 0.02329 0.03076 0.03106 1.10419 0.88493 0.21592 0.22526 0.21233 0.72169 0.51153 0.53261 0.50579 0.53129 0.38051 0.35934 0.35457 0.20212 -0.00206 -0.02424 -0.00361 0.00574 0.01005 0.00277 0.00360 0.00812 0.26102 0.47737 0.02363 0.02122 0.00886 0.00734 0.00860 0.26859 0.47292 0.05311 0.00864 0.00739 0.00585 0.01082 0.26752 0.47607 0.04053 0.01068 0.00861 0.01037 0.00507 1.10421 0.88488 0.22282 0.21451 0.21436 0.71980 0.53034 0.50472 0.50886 0.56307 0.36823 0.41667 0.37478 0.16228 -0.04248 0.02078 0.03538 0.00070 0.00825 0.01104 0.00710 0.00302 0.26137 0.47895 0.01009 0.01737 0.01106 0.00529 0.00817 0.26935 0.48568 0.05935 0.01353 0.00639 0.00874 0.00951 0.26470 0.46526 0.01060 -0.01254 0.00605 0.01085 0.00741 1.09544 0.89589 0.25686 0.27107 0.25567 0.86311 0.60215 0.61783 0.60285 0.68165 0.39958 0.44094 0.40008 -0.34179 -0.16060 -0.01828 -0.03295 0.00769 0.00890 0.00594 0.00897 0.00601 1.10449 0.88479 0.20633 0.22906 0.19047 0.74782 0.50498 0.54008 0.47016 0.51665 0.19982 0.36435 0.19206 0.03878 -0.00372 0.02563 -0.00269 0.01089 0.01996 0.01656 0.01145 0.01246 1.10450 0.88479 0.21909 0.20944 0.19524 0.74655 0.53112 0.50485 0.47835 0.50938 0.25838 0.29101 0.22926 0.05802 -0.00839 -0.00179 -0.01959 0.01273 0.01150 0.01774 0.00986 0.01529 1.10430 0.88499 0.21069 0.22152 0.20781 0.73212 0.50966 0.52718 0.51127 0.51099 0.22860 0.34564 0.25939 0.14121 -0.02892 0.02282 0.00647 0.01090 0.01265 0.00980 0.01007 0.01185 0.27293 0.45597 0.00645 0.00168 0.00504 0.01120 0.00463 0.27134 0.46740 -0.01275 -0.00339 0.00376 0.00889 0.00852 1.10430 0.88504 0.20447 0.22317 0.21058 0.73041 0.50170 0.53033 0.51591 0.52009 0.24473 0.34119 0.26910 0.12408 -0.00632 -0.00514 0.00210 0.01143 0.01264 0.00761 0.01509 0.00663 0.27226 0.46547 -0.00207 0.00674 0.00417 0.00625 0.01098 0.27385 0.45248 0.00726 0.00551 0.00768 0.01007 0.00384 0.27209 0.47213 0.01841 0.00529 0.00638 0.01092 0.00449 0.27057 0.46748 -0.00154 -0.02142 0.00748 0.00750 0.00765 0.27211 0.47082 0.00721 -0.01485 0.00853 0.00533 0.00852 0.27249 0.47067 0.01174 0.00618 0.00440 0.01311 0.00449 0.26584 0.37483 -0.01118 0.05211 0.00859 0.02383 0.00918 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 H C C C C H C H C H B C H H H C H H H N C C C H H C H H H H H H H 0.256026 -0.334608 0.001117 -0.605213 -0.062728 0.260461 -0.184642 0.273993 0.375216 0.246396 0.323603 -0.742457 0.191951 0.172673 0.181135 -0.833332 0.207704 0.147441 0.247679 0.132981 -0.280371 -0.257342 -0.450999 0.242095 0.256234 -0.449155 0.236201 0.239307 0.210291 0.262271 0.242348 0.216925 0.276799 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 21 22 23 26 C C C C C C B C C N C C C C -0.078582 0.261578 -0.331220 -0.062728 0.061754 0.375216 0.323603 -0.196698 -0.230507 0.409780 0.217959 0.218165 0.021563 0.010118 1.00000 196.319 -1.481 190.255 -13.778 -6.159 124.658 178.380 1.078 181.119 -8.472 -5.845 131.126 -19.1080 -0.0002 0.0003 0.0005 12.0105 40.9766 70.1456 91.1081 92.7095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.5031 89.8188 91.8361 123.4809 146.2063 156.7696 184.9219 205.4147 241.9581 269.9950 301.4272 324.3408 346.2338 378.9998 441.7669 465.3425 501.0308 548.5320 551.2410 625.8668 649.9999 683.2221 722.2004 758.9015 788.9470 797.8590 820.8963 850.6120 853.7341 872.2270 907.6027 922.2936 929.0780 942.7666 976.9070 985.0685 1006.6076 1040.8799 1043.9336 1074.7645 1075.5649 1089.6653 1095.0746 1127.2141 1155.2985 1205.5889 1216.8392 1234.4088 1238.0349 1260.0398 1264.3727 1309.4145 1318.9426 1332.2380 1338.4293 1345.0597 1350.5529 1355.2282 1380.9604 1398.1738 1426.5026 1447.4842 1452.4110 1468.3487 1480.6325 1494.0829 1498.5754 1501.3639 1505.4633 1521.8976 1537.8484 1546.8065 1642.5237 1686.9861 3015.1711 3017.6955 3073.7468 3087.0538 3093.8101 3108.1173 3109.8307 3111.5934 3136.0768 3136.8877 3155.0257 3164.2235 3178.7909 3196.1915 3200.7586 3208.1969 3217.6932 3228.4664 3490.6088 2.6575 2.5322 3.1354 2.7977 2.0717 1.3997 2.0758 2.4507 1.3127 2.7289 3.1592 3.9517 2.1768 2.6436 2.5340 2.8313 2.9166 2.3781 3.2608 2.5665 5.5474 1.9144 2.0833 3.2040 1.3051 1.2691 2.5384 1.5227 1.5841 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