Gaussian 16 GINC-IRENE3497 ZOUBRITL Pip_Me_DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 180.95679999999996 0 1 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.6648,.9142,.7602;.7118,1.0706,.8659;1.3829,2.2084,.3964;.5968,3.2722,-.1195;-.7917,3.1102,-.2304;-1.4084,1.9396,.1925;-1.1462,.008,1.109;1.2962,.2595,1.2896;-1.4059,3.9087,-.6261;-2.4851,1.845,.0974;2.9412,2.0937,.2754;3.7351,2.676,-.9579;3.1118,3.0973,-1.7481;4.4198,3.4628,-.6143;4.3813,1.8957,-1.3786;3.7622,1.2523,1.332;3.9099,.2419,.9238;4.7688,1.6586,1.4759;3.2823,1.1399,2.3074;.7559,5.1396,-1.8935;2.2409,5.2043,.4541;1.8034,6.1464,-2.4184;3.1363,6.2173,-.2911;2.4062,7.0482,-1.3442;1.3491,6.7507,-3.2163;2.6244,5.5876,-2.8911;3.6223,6.8735,.445;3.947,5.6678,-.7912;3.1074,7.7535,-1.8043;1.6252,7.6598,-.8753;1.2108,4.4628,-.5174;2.8752,4.5621,1.0287;1.6114,5.7264,1.1441;-.1672,5.6479,-1.7079;.5823,4.4148,-2.6612; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Pip_Me.log NProcShared=64 Mem=60GB Chk=Pip_Me_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=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 Pip_Me_DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.5672 1.4023 1.3975 1.389 1.0824 1.0851 1.5781 1.5806 1.091 1.0982 1.097 1.0997 1.095 1.093 1.5449 1.5996 1.07 1.07 1.5439 1.5983 1.07 1.07 1.5266 1.0991 1.0998 1.5272 1.0994 1.0997 1.0958 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2655 119.369 119.9002 120.7297 120.8553 120.364 118.7636 120.6166 120.2007 119.164 122.2444 120.2519 117.2301 114.9063 109.4793 109.4833 107.83 109.4788 105.2077 108.1029 111.5803 115.0387 105.4429 107.2069 108.9364 112.036 109.5296 107.9163 107.2882 112.1382 107.8362 112.6296 108.0094 109.404 115.4719 103.8376 107.1829 114.4289 108.9464 108.7257 110.4425 107.929 106.0152 114.3635 108.9581 108.6106 110.3853 108.1027 106.0771 110.6504 109.7182 110.4239 109.4955 110.4199 106.0249 118.7134 120.3518 120.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 30 -1.425 -178.6535 178.2398 1.0114 -1.5668 -179.9803 178.7688 0.3553 4.4882 -165.9096 -178.2841 11.3181 -4.5987 175.7614 164.8446 -14.7954 138.256 -35.5684 -31.3214 154.8541 1.8359 -179.6872 -178.5272 -0.0504 136.0725 -49.8817 -43.5625 130.4833 1.3331 179.7629 -177.1677 1.2621 -4.2085 117.2797 -127.8678 169.7927 -68.7191 46.1334 95.0933 -149.4033 -24.6569 -79.0336 36.4698 161.2162 -42.4286 -166.589 78.3005 76.5011 -47.6592 -162.7697 -166.3545 69.4851 -45.6254 -161.2223 24.7511 78.534 -95.4926 -39.6916 146.2818 41.0972 165.1444 -79.7275 169.8138 -66.139 48.9891 -73.8357 50.2114 165.3396 161.8623 -24.209 37.1392 -148.9321 -79.884 94.0448 61.1945 -177.8788 -61.3669 -175.4463 -54.5196 61.9923 -59.9747 60.952 177.4638 -60.2943 178.647 62.2696 176.4246 55.3659 -61.0115 60.8113 -60.2475 -176.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00289 0.00499 0.00600 0.00749 0.00848 0.01088 0.01171 0.01705 0.01778 0.02117 0.02147 0.02156 0.02168 0.02225 0.02245 0.02273 0.02673 0.02863 0.03128 0.04107 0.04429 0.04685 0.04984 0.05010 0.05266 0.05576 0.05839 0.06141 0.06482 0.06661 0.06984 0.07346 0.07904 0.08004 0.08037 0.08171 0.09135 0.09274 0.09499 0.11898 0.12274 0.14780 0.15523 0.15630 0.15893 0.15994 0.16001 0.16020 0.16025 0.16048 0.16185 0.16219 0.16333 0.20361 0.20873 0.21711 0.22276 0.22685 0.23515 0.24526 0.25260 0.25396 0.25561 0.26935 0.27160 0.27987 0.28869 0.29051 0.29495 0.33678 0.33724 0.33732 0.33803 0.33890 0.33913 0.34019 0.34116 0.34148 0.34297 0.34495 0.34873 0.35381 0.35451 0.35538 0.35622 0.35940 0.37072 0.37224 0.37418 0.38119 0.39298 0.41847 0.44638 0.46271 0.46607 0.46899 0.48549 0.62471 -2.46054904e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.62993 2.62495 2.05075 2.65163 2.05452 2.68180 2.96635 2.64812 2.66777 2.63065 2.04805 2.05275 2.98531 2.99464 2.06142 2.07672 2.07553 2.07942 2.07008 2.06727 2.88769 2.75319 2.09223 2.06601 2.88220 2.76968 2.06333 2.09146 2.88783 2.06930 2.07212 2.88887 2.06936 2.07086 2.06849 2.07608 2.07170 2.10456 2.10692 2.14033 2.07074 2.07139 2.05410 2.03428 2.18764 2.08638 2.08285 2.11394 2.10988 2.10070 2.07242 2.10215 2.09897 2.08176 2.14469 2.09075 2.04295 2.00708 1.91050 1.90414 1.88578 1.91488 1.83345 1.88481 1.95241 2.00448 1.84250 1.86849 1.90213 1.92993 1.90186 1.91350 1.94625 1.89469 1.87672 1.94414 1.92371 1.90687 1.90769 1.91700 1.86267 1.93803 1.90353 1.89606 1.93443 1.91379 1.87657 1.93064 1.90516 1.90052 1.93512 1.91212 1.87924 1.91647 1.93229 1.90680 1.93239 1.90737 1.86767 2.04964 2.02163 1.95012 -0.03370 -3.13393 3.11071 0.01048 -0.01511 -3.13008 3.12367 0.00870 0.06573 -2.95442 -3.11724 0.14580 -0.04972 3.08440 2.95863 -0.19044 2.42474 -0.60870 -0.58496 2.66479 0.00394 3.12448 -3.13004 -0.00950 2.85535 -1.06064 -0.29384 2.07336 0.02954 -3.13841 -3.09133 0.02389 -0.00622 2.12001 -2.16577 3.02999 -1.12697 0.87045 1.62973 -2.63332 -0.45345 -1.40990 0.61023 2.79010 -0.99291 -3.12956 1.11307 1.15213 -0.98452 -3.02507 -3.08141 1.06513 -0.97542 -2.85548 1.03058 1.30870 -1.08843 -0.75570 3.13036 0.97601 3.10981 -1.12621 3.09672 -1.05267 0.99451 -1.14500 0.98880 3.03598 2.84326 -1.03002 0.71326 3.12317 -1.32482 1.08509 0.94433 3.08337 -1.14727 3.06296 -1.08118 0.97136 -1.15114 0.98789 3.04044 -0.93177 -3.07075 1.15949 -3.04793 1.09628 -0.95667 1.16351 -0.97547 -3.02841 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00006 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00009 0.00008 0.00008 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 -0.00012 -0.00006 -0.00011 -0.00006 -0.00011 -0.00006 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 2.62993 2.62495 2.05075 2.65162 2.05452 2.68182 2.96634 2.64813 2.66775 2.63066 2.04804 2.05275 2.98531 2.99464 2.06142 2.07672 2.07553 2.07942 2.07008 2.06727 2.88768 2.75320 2.09223 2.06601 2.88219 2.76968 2.06333 2.09146 2.88782 2.06930 2.07212 2.88887 2.06936 2.07087 2.06849 2.07607 2.07169 2.10456 2.10693 2.14034 2.07073 2.07139 2.05410 2.03425 2.18765 2.08636 2.08285 2.11395 2.10989 2.10072 2.07239 2.10216 2.09897 2.08175 2.14469 2.09076 2.04295 2.00709 1.91043 1.90420 1.88576 1.91489 1.83345 1.88481 1.95245 2.00445 1.84251 1.86847 1.90213 1.92993 1.90188 1.91348 1.94624 1.89470 1.87672 1.94413 1.92370 1.90689 1.90772 1.91699 1.86266 1.93806 1.90351 1.89606 1.93444 1.91378 1.87656 1.93063 1.90514 1.90053 1.93513 1.91213 1.87924 1.91644 1.93228 1.90682 1.93239 1.90736 1.86769 2.04969 2.02166 1.95008 -0.03366 -3.13388 3.11074 0.01052 -0.01515 -3.13011 3.12363 0.00868 0.06575 -2.95425 -3.11723 0.14595 -0.04979 3.08438 2.95840 -0.19061 2.42485 -0.60860 -0.58470 2.66503 0.00401 3.12454 -3.13003 -0.00950 2.85544 -1.06053 -0.29370 2.07352 0.02953 -3.13843 -3.09133 0.02389 -0.00640 2.11975 -2.16602 3.02983 -1.12720 0.87021 1.62944 -2.63358 -0.45369 -1.41020 0.60996 2.78985 -0.99291 -3.12957 1.11308 1.15214 -0.98452 -3.02506 -3.08139 1.06513 -0.97541 -2.85542 1.03060 1.30873 -1.08844 -0.75566 3.13035 0.97609 3.10989 -1.12613 3.09682 -1.05257 0.99460 -1.14491 0.98889 3.03606 2.84315 -1.03008 0.71315 3.12311 -1.32493 1.08503 0.94431 3.08333 -1.14728 3.06295 -1.08122 0.97135 -1.15118 0.98784 3.04041 -0.93179 -3.07075 1.15948 -3.04793 1.09630 -0.95666 1.16350 -0.97546 -3.02842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000760 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.247345e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3917 1.3891 1.0852 1.4032 1.0872 1.4191 1.5697 1.4013 1.4117 1.3921 1.0838 1.0863 1.5798 1.5847 1.0909 1.099 1.0983 1.1004 1.0954 1.094 1.5281 1.4569 1.1072 1.0933 1.5252 1.4657 1.0919 1.1068 1.5282 1.095 1.0965 1.5287 1.0951 1.0959 1.0946 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.6998 120.5821 120.7178 122.6321 118.6445 118.6821 117.6913 116.5556 125.3423 119.5405 119.3384 121.1197 120.8874 120.3611 118.7408 120.4446 120.2619 119.2762 122.8819 119.7914 117.0525 114.9969 109.4636 109.0995 108.0472 109.7143 105.0488 107.9919 111.865 114.8484 105.5673 107.0569 108.9839 110.5767 108.9688 109.6355 111.5117 108.5579 107.528 111.391 110.2204 109.2558 109.3028 109.8358 106.7231 111.0411 109.0643 108.636 110.8345 109.652 107.5198 110.6177 109.1576 108.8919 110.8744 109.5564 107.6726 109.8054 110.7119 109.2518 110.7177 109.2841 107.0098 117.4359 115.8309 111.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -1.9307 -179.561 178.2305 0.6002 -0.8657 -179.3402 178.9729 0.4984 3.766 -169.2755 -178.6045 8.3539 -2.8485 176.7233 169.5171 -10.9111 138.9276 -34.8758 -33.5156 152.681 0.2259 179.0198 -179.338 -0.5442 163.5997 -60.77 -16.8356 118.7948 1.6927 -179.8179 -177.1203 1.3691 -0.3564 121.4674 -124.0892 173.6058 -64.5704 49.873 93.3769 -150.8783 -25.9808 -80.7811 34.9636 159.8612 -56.8897 -179.3107 63.7742 66.0123 -56.4086 -173.3238 -176.5515 61.0275 -55.8876 -163.6068 59.0481 74.9828 -62.3624 -43.2984 179.3564 55.921 178.1787 -64.5269 177.4289 -60.3134 56.981 -65.6035 56.6542 173.9486 162.907 -59.0157 40.8669 178.9442 -75.9064 62.1709 54.1061 176.664 -65.734 175.4949 -61.9472 55.6548 -65.9557 56.6022 174.2042 -53.3863 -175.9408 66.4341 -174.6335 62.8121 -54.813 66.6642 -55.8903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 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 6 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 6 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 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential 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4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99653 0.67441 0.75002 0.70924 0.61235 0.48625 0.19228 0.27531 0.39658 0.00360 0.00645 0.00416 0.00944 0.01081 1.99659 0.68043 0.75275 0.70948 0.58096 0.52258 0.22118 0.29105 0.38742 0.00309 0.00758 0.00479 0.00999 0.01152 1.99697 0.66830 0.78513 0.68965 0.60209 0.53964 0.12726 0.21070 0.34226 0.00395 0.00534 0.00521 0.00718 0.00854 1.99658 0.68547 0.75484 0.68657 0.58280 0.40738 0.14012 0.14676 0.33042 0.00543 0.01065 0.00774 0.01909 0.01580 1.99651 0.67337 0.74084 0.71824 0.61841 0.48593 0.19811 0.25731 0.42618 0.00300 0.00575 0.00437 0.00955 0.01034 1.99655 0.68064 0.74320 0.71863 0.59131 0.50712 0.27827 0.22427 0.36814 0.00547 0.00385 0.00629 0.01194 0.00845 0.53281 0.33301 0.00309 0.00574 0.00329 0.53336 0.34118 0.00355 0.00506 0.00353 0.53206 0.33535 0.00350 0.00536 0.00369 0.53351 0.32680 0.00747 0.00202 0.00247 1.99642 0.55600 0.63352 0.22954 0.52249 0.34361 0.14240 0.10228 0.11664 0.01133 0.01495 0.00705 0.01076 0.00822 1.99667 0.64379 0.71147 0.68904 0.72546 0.62687 0.36612 0.35739 0.36055 0.00366 0.00548 0.00464 0.00066 0.00751 0.51927 0.33956 0.00419 0.00318 0.00486 0.51573 0.35085 0.00457 0.00458 0.00333 0.51664 0.35223 0.00412 0.00494 0.00323 1.99664 0.64184 0.70720 0.69785 0.71977 0.63803 0.36411 0.38049 0.35380 0.00576 0.00494 0.00264 0.00608 0.00238 0.51332 0.33915 0.00285 0.00640 0.00325 0.51899 0.34701 0.00612 0.00324 0.00268 0.52112 0.34568 0.00360 0.00253 0.00579 1.99671 0.65813 0.69342 0.69403 0.68388 0.52155 0.26650 0.25163 0.25325 0.00706 0.01190 0.01403 0.00441 0.01520 1.99678 0.65969 0.69495 0.70068 0.66629 0.53028 0.26351 0.27247 0.23466 0.00529 0.01363 0.01551 0.00551 0.01291 1.99687 0.64965 0.69913 0.70145 0.69728 0.57712 0.29295 0.29110 0.28513 0.00295 0.01068 0.01020 0.00282 0.01062 1.99688 0.64975 0.69593 0.70028 0.70364 0.57403 0.28234 0.28351 0.29678 0.00365 0.00964 0.01010 0.00343 0.01029 1.99681 0.64733 0.70223 0.69613 0.69546 0.58228 0.30869 0.28628 0.27783 0.00406 0.00973 0.01040 0.00248 0.01124 0.53028 0.33879 0.00338 0.00385 0.00392 0.52822 0.33674 0.00392 0.00358 0.00358 0.53016 0.33878 0.00320 0.00345 0.00452 0.52725 0.34075 0.00435 0.00372 0.00325 0.53059 0.33631 0.00425 0.00374 0.00319 0.52883 0.34918 0.00395 0.00387 0.00332 1.99726 0.75013 0.89672 0.78743 0.83313 0.84899 0.50768 0.37925 0.44225 0.00635 0.00738 0.01017 0.00558 0.00957 0.53382 0.33047 0.00326 0.00403 0.00390 0.52933 0.35812 0.00384 0.00336 0.00339 0.52986 0.36436 0.00437 0.00345 0.00289 0.53268 0.32347 0.00324 0.00343 0.00429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N H H H H -0.127425 -0.179406 0.007786 0.210345 -0.147897 -0.144128 0.122061 0.113322 0.120037 0.127726 0.304770 -0.499301 0.128940 0.120929 0.118850 -0.521528 0.135038 0.121963 0.121287 -0.071701 -0.072161 -0.227938 -0.220254 -0.230945 0.119790 0.123970 0.119898 0.120672 0.121925 0.110853 -0.481903 0.124520 0.101959 0.095058 0.132890 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.378626 -0.373384 -0.342833 -0.318640 -0.269012 0.033501 0.080678 0.116715 0.163461 0.180031 1.235300 1.379161 1.345140 1.126581 1.515827 1.106733 1.387775 1.190630 0.930673 0.974468 5.828433267540D+02 -0.1695 1.4186 -0.2310 1.4472 -88.4379 -76.2414 -92.7444 2.1249 1.4166 -3.6883 -2.6300 9.5665 -6.9365 2.1249 1.4166 -3.6883 -436.8915 -875.4117 74.3760 -120.4822 -313.1947 29.0652 -147.3616 -323.4446 6.5699 6.6139 -2979.5791 -8751.3013 -794.9462 -1690.8035 125.0333 -1538.4560 604.4603 112.8829 700.5183 -1972.6018 -648.8395 -1653.0517 256.0742 54.6624 -569.0770 0 -586.8969094 7.412E-9 3.59E-6 -1.9553377,7.1124655,-5.1571278,1.5798214,1.0532085,-2.7421613 C01 [X(C13H20B1N1)] -0.0666846 0.5581066 -0.0908788 -0.000009899 0.000001394 -0.000008444 0.000006898 0.000004800 -0.000004934 -0.000001446 -0.000005694 0.000007109 -0.000004168 0.000007703 -0.000001997 0.000007314 0.000006891 -0.000007889 -0.000001053 -0.000010128 -0.000000455 -0.000001480 0.000000274 -0.000003997 -0.000002330 -0.000001256 -0.000002035 -0.000000554 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180.95679999999996 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.625,.9639,.6986;.7557,1.09,.8192;1.4628,2.1887,.3076;.7126,3.2386,-.2831;-.6795,3.1182,-.3891;-1.3367,1.9848,.0815;-1.1349,.0859,1.0818;1.3126,.2871,1.2959;-1.2671,3.9187,-.8234;-2.4164,1.9177,-.0167;3.0278,2.069,.289;3.9119,2.5688,-.9211;3.3533,3.001,-1.7525;4.6286,3.3217,-.5646;4.5296,1.7359,-1.283;3.772,1.2928,1.453;3.9115,.2499,1.1311;4.7803,1.6848,1.6251;3.2336,1.2655,2.4049;.6589,5.268,-1.6578;2.1195,5.1522,.2671;1.6227,6.2164,-2.3696;3.1254,6.1031,-.3734;2.4286,7.0368,-1.3632;1.0528,6.8704,-3.0378;2.3038,5.6226,-2.9908;3.6307,6.6744,.4124;3.8861,5.5141,-.8981;3.1582,7.671,-1.8766;1.7505,7.7055,-.8155;1.3826,4.3917,-.7461;2.6303,4.4587,.9382;1.412,5.7338,.8885;-.1061,5.8653,-1.1252;.1396,4.6502,-2.3954; Gaussian 16 GINC-IRENE3497 ZOUBRITL Pip_Me_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999996 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.625,.9639,.6986;.7557,1.09,.8192;1.4628,2.1887,.3076;.7126,3.2386,-.2831;-.6795,3.1182,-.3891;-1.3367,1.9848,.0815;-1.1349,.0859,1.0818;1.3126,.2871,1.2959;-1.2671,3.9187,-.8234;-2.4164,1.9177,-.0167;3.0278,2.069,.289;3.9119,2.5688,-.9211;3.3533,3.001,-1.7525;4.6286,3.3217,-.5646;4.5296,1.7359,-1.283;3.772,1.2928,1.453;3.9115,.2499,1.1311;4.7803,1.6848,1.6251;3.2336,1.2655,2.4049;.6589,5.268,-1.6578;2.1195,5.1522,.2671;1.6227,6.2164,-2.3696;3.1254,6.1031,-.3734;2.4286,7.0368,-1.3632;1.0528,6.8704,-3.0378;2.3038,5.6226,-2.9908;3.6307,6.6744,.4124;3.8861,5.5141,-.8981;3.1582,7.671,-1.8766;1.7505,7.7055,-.8155;1.3826,4.3917,-.7461;2.6303,4.4587,.9382;1.412,5.7338,.8885;-.1061,5.8653,-1.1252;.1396,4.6502,-2.3954; Pip_Me_DZ 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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3917 1.3891 1.0852 1.4032 1.0872 1.4191 1.5697 1.4013 1.4117 1.3921 1.0838 1.0863 1.5798 1.5847 1.0909 1.099 1.0983 1.1004 1.0954 1.094 1.5281 1.4569 1.1072 1.0933 1.5252 1.4657 1.0919 1.1068 1.5282 1.095 1.0965 1.5287 1.0951 1.0959 1.0946 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.6998 120.5821 120.7178 122.6321 118.6445 118.6821 117.6913 116.5556 125.3423 119.5405 119.3384 121.1197 120.8874 120.3611 118.7408 120.4446 120.2619 119.2762 122.8819 119.7914 117.0525 114.9969 109.4636 109.0995 108.0472 109.7143 105.0488 107.9919 111.865 114.8484 105.5673 107.0569 108.9839 110.5767 108.9688 109.6355 111.5117 108.5579 107.528 111.391 110.2204 109.2558 109.3028 109.8358 106.7231 111.0411 109.0643 108.636 110.8345 109.652 107.5198 110.6177 109.1576 108.8919 110.8744 109.5564 107.6726 109.8054 110.7119 109.2518 110.7177 109.2841 107.0098 117.4359 115.8309 111.7337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 30 -1.9307 -179.561 178.2305 0.6002 -0.8657 -179.3402 178.9729 0.4984 3.766 -169.2755 -178.6045 8.3539 -2.8485 176.7233 169.5171 -10.9111 138.9276 -34.8758 -33.5156 152.681 0.2259 179.0198 -179.338 -0.5442 163.5997 -60.77 -16.8356 118.7948 1.6927 -179.8179 -177.1203 1.3691 -0.3564 121.4674 -124.0892 173.6058 -64.5704 49.873 93.3769 -150.8783 -25.9808 -80.7811 34.9636 159.8612 -56.8897 -179.3107 63.7742 66.0123 -56.4086 -173.3238 -176.5515 61.0275 -55.8876 -163.6068 59.0481 74.9828 -62.3624 -43.2984 179.3564 55.921 178.1787 -64.5269 177.4289 -60.3134 56.981 -65.6035 56.6542 173.9486 162.907 -59.0157 40.8669 178.9442 -75.9064 62.1709 54.1061 176.664 -65.734 175.4949 -61.9472 55.6548 -65.9557 56.6022 174.2042 -53.3863 -175.9408 66.4341 -174.6335 62.8121 -54.813 66.6642 -55.8903 -173.5153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00106 0.00490 0.00513 0.00715 0.00900 0.01024 0.01117 0.01652 0.01691 0.01802 0.01861 0.02124 0.02195 0.02520 0.02561 0.02674 0.02807 0.02899 0.03147 0.03929 0.03973 0.04012 0.04170 0.04352 0.04449 0.04455 0.04895 0.05218 0.05454 0.05647 0.05804 0.06308 0.06854 0.06985 0.07729 0.07994 0.08460 0.08934 0.09270 0.10019 0.10347 0.10711 0.10953 0.11090 0.11170 0.11412 0.11709 0.11767 0.12302 0.12587 0.13013 0.15230 0.16250 0.16922 0.18778 0.19059 0.19294 0.19720 0.20490 0.22808 0.23533 0.25711 0.26135 0.26357 0.27116 0.27247 0.28123 0.28563 0.29564 0.30211 0.30660 0.33228 0.33385 0.33539 0.33592 0.33775 0.33867 0.33927 0.34261 0.34313 0.34345 0.34382 0.34523 0.34809 0.35124 0.35455 0.35697 0.36390 0.36449 0.36759 0.37075 0.38185 0.40929 0.46844 0.48126 0.50109 0.52743 0.60661 Angle between quadratic step and forces= 78.32 degrees. 1 2 0.00021672 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.62993 2.62495 2.05075 2.65163 2.05452 2.68180 2.96635 2.64812 2.66777 2.63065 2.04805 2.05275 2.98531 2.99464 2.06142 2.07672 2.07553 2.07942 2.07008 2.06727 2.88769 2.75319 2.09223 2.06601 2.88220 2.76968 2.06333 2.09146 2.88783 2.06930 2.07212 2.88887 2.06936 2.07086 2.06849 2.07608 2.07170 2.10456 2.10692 2.14033 2.07074 2.07139 2.05410 2.03428 2.18764 2.08638 2.08285 2.11394 2.10988 2.10070 2.07242 2.10215 2.09897 2.08176 2.14469 2.09075 2.04295 2.00708 1.91050 1.90414 1.88578 1.91488 1.83345 1.88481 1.95241 2.00448 1.84250 1.86849 1.90213 1.92993 1.90186 1.91350 1.94625 1.89469 1.87672 1.94414 1.92371 1.90687 1.90769 1.91700 1.86267 1.93803 1.90353 1.89606 1.93443 1.91379 1.87657 1.93064 1.90516 1.90052 1.93512 1.91212 1.87924 1.91647 1.93229 1.90680 1.93239 1.90737 1.86767 2.04964 2.02163 1.95012 -0.03370 -3.13393 3.11071 0.01048 -0.01511 -3.13008 3.12367 0.00870 0.06573 -2.95442 -3.11724 0.14580 -0.04972 3.08440 2.95863 -0.19044 2.42474 -0.60870 -0.58496 2.66479 0.00394 3.12448 -3.13004 -0.00950 2.85535 -1.06064 -0.29384 2.07336 0.02954 -3.13841 -3.09133 0.02389 -0.00622 2.12001 -2.16577 3.02999 -1.12697 0.87045 1.62973 -2.63332 -0.45345 -1.40990 0.61023 2.79010 -0.99291 -3.12956 1.11307 1.15213 -0.98452 -3.02507 -3.08141 1.06513 -0.97542 -2.85548 1.03058 1.30870 -1.08843 -0.75570 3.13036 0.97601 3.10981 -1.12621 3.09672 -1.05267 0.99451 -1.14500 0.98880 3.03598 2.84326 -1.03002 0.71326 3.12317 -1.32482 1.08509 0.94433 3.08337 -1.14727 3.06296 -1.08118 0.97136 -1.15114 0.98789 3.04044 -0.93177 -3.07075 1.15949 -3.04793 1.09628 -0.95667 1.16351 -0.97547 -3.02841 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00004 0.00006 0.00004 0.00006 -0.00004 -0.00004 -0.00005 -0.00004 0.00002 0.00021 0.00000 0.00019 -0.00008 -0.00002 -0.00029 -0.00023 0.00025 0.00017 0.00046 0.00038 0.00008 0.00006 0.00002 0.00001 0.00009 0.00007 0.00014 0.00013 -0.00001 -0.00002 -0.00000 -0.00001 -0.00054 -0.00072 -0.00071 -0.00046 -0.00064 -0.00064 -0.00008 -0.00006 -0.00009 -0.00015 -0.00014 -0.00017 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00008 0.00008 0.00007 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00000 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 2.62994 2.62493 2.05075 2.65161 2.05452 2.68183 2.96634 2.64811 2.66775 2.63068 2.04805 2.05275 2.98530 2.99465 2.06142 2.07673 2.07552 2.07942 2.07008 2.06727 2.88768 2.75320 2.09223 2.06601 2.88219 2.76968 2.06333 2.09146 2.88782 2.06930 2.07212 2.88887 2.06936 2.07087 2.06848 2.07607 2.07169 2.10455 2.10694 2.14034 2.07073 2.07140 2.05410 2.03424 2.18765 2.08636 2.08285 2.11395 2.10989 2.10072 2.07239 2.10216 2.09898 2.08174 2.14471 2.09076 2.04293 2.00711 1.91035 1.90427 1.88572 1.91491 1.83346 1.88484 1.95241 2.00447 1.84250 1.86850 1.90211 1.92994 1.90188 1.91349 1.94624 1.89469 1.87671 1.94413 1.92370 1.90688 1.90772 1.91699 1.86266 1.93805 1.90352 1.89607 1.93444 1.91377 1.87656 1.93064 1.90514 1.90053 1.93513 1.91212 1.87924 1.91644 1.93229 1.90682 1.93239 1.90736 1.86769 2.04966 2.02165 1.95009 -0.03366 -3.13387 3.11075 0.01054 -0.01515 -3.13011 3.12362 0.00866 0.06575 -2.95421 -3.11723 0.14599 -0.04979 3.08438 2.95834 -0.19067 2.42499 -0.60853 -0.58450 2.66516 0.00402 3.12455 -3.13002 -0.00949 2.85544 -1.06056 -0.29370 2.07349 0.02953 -3.13844 -3.09134 0.02388 -0.00676 2.11929 -2.16648 3.02953 -1.12761 0.86981 1.62966 -2.63338 -0.45354 -1.41005 0.61009 2.78994 -0.99291 -3.12958 1.11307 1.15214 -0.98453 -3.02506 -3.08140 1.06512 -0.97542 -2.85547 1.03058 1.30868 -1.08845 -0.75570 3.13035 0.97608 3.10988 -1.12613 3.09681 -1.05257 0.99460 -1.14491 0.98889 3.03606 2.84321 -1.03006 0.71321 3.12313 -1.32486 1.08505 0.94433 3.08335 -1.14726 3.06296 -1.08120 0.97137 -1.15117 0.98786 3.04043 -0.93180 -3.07076 1.15946 -3.04795 1.09628 -0.95669 1.16348 -0.97548 -3.02844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001032 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.947159e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3917 1.3891 1.0852 1.4032 1.0872 1.4191 1.5697 1.4013 1.4117 1.3921 1.0838 1.0863 1.5798 1.5847 1.0909 1.099 1.0983 1.1004 1.0954 1.094 1.5281 1.4569 1.1072 1.0933 1.5252 1.4657 1.0919 1.1068 1.5282 1.095 1.0965 1.5287 1.0951 1.0959 1.0946 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.6998 120.5821 120.7178 122.6321 118.6445 118.6821 117.6913 116.5556 125.3423 119.5405 119.3384 121.1197 120.8874 120.3611 118.7408 120.4446 120.2619 119.2762 122.8819 119.7914 117.0525 114.9969 109.4636 109.0995 108.0472 109.7143 105.0488 107.9919 111.865 114.8484 105.5673 107.0569 108.9839 110.5767 108.9688 109.6355 111.5117 108.5579 107.528 111.391 110.2204 109.2558 109.3028 109.8358 106.7231 111.0411 109.0643 108.636 110.8345 109.652 107.5198 110.6177 109.1576 108.8919 110.8744 109.5564 107.6726 109.8054 110.7119 109.2518 110.7177 109.2841 107.0098 117.4359 115.8309 111.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -1.9307 -179.561 178.2305 0.6002 -0.8657 -179.3402 178.9729 0.4984 3.766 -169.2755 -178.6045 8.3539 -2.8485 176.7233 169.5171 -10.9111 138.9276 -34.8758 -33.5156 152.681 0.2259 179.0198 -179.338 -0.5442 163.5997 -60.77 -16.8356 118.7948 1.6927 -179.8179 -177.1203 1.3691 -0.3564 121.4674 -124.0892 173.6058 -64.5704 49.873 93.3769 -150.8783 -25.9808 -80.7811 34.9636 159.8612 -56.8897 -179.3107 63.7742 66.0123 -56.4086 -173.3238 -176.5515 61.0275 -55.8876 -163.6068 59.0481 74.9828 -62.3624 -43.2984 179.3564 55.921 178.1787 -64.5269 177.4289 -60.3134 56.981 -65.6035 56.6542 173.9486 162.907 -59.0157 40.8669 178.9442 -75.9064 62.1709 54.1061 176.664 -65.734 175.4949 -61.9472 55.6548 -65.9557 56.6022 174.2042 -53.3863 -175.9408 66.4341 -174.6335 62.8121 -54.813 66.6642 -55.8903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.391697 0.000000 2.451898 1.403180 0.000000 2.815532 2.415296 1.419147 0.000000 2.413922 2.762900 2.436945 1.401327 0.000000 1.389066 2.392282 2.815940 2.429912 1.392082 0.000000 1.085211 2.156684 3.430562 3.900723 3.400843 2.155739 0.000000 2.137634 1.087206 2.148325 3.400688 3.850078 3.372833 2.465100 0.000000 3.385145 3.845952 3.424032 2.161846 1.083781 2.136210 4.282198 4.933021 0.000000 2.151816 3.383201 3.902124 3.406850 2.144023 1.086267 2.490851 4.276396 2.444528 0.000000 3.838280 2.530292 1.569726 2.656173 3.912126 4.370231 4.678618 2.670404 4.806715 5.454899 0.000000 5.077650 3.895810 2.766275 3.330283 4.654628 5.375258 5.970445 4.108204 5.352848 6.425647 1.579759 0.000000 5.097489 4.124725 2.911660 3.031261 4.258635 5.137289 6.055960 4.563127 4.801344 6.121749 2.267604 1.090856 0.000000 5.895390 4.679240 3.473770 3.926984 5.314922 6.147308 6.811675 4.864762 5.931488 7.204437 2.204605 1.098951 1.772129 0.000000 5.576065 4.367940 3.484289 4.222205 5.463006 6.027988 6.356169 4.370165 6.211022 7.062799 2.199416 1.098325 1.790141 1.743786 0.000000 4.473403 3.088858 2.728942 4.019944 5.151819 5.334656 5.066757 2.661702 6.121219 6.391164 1.584694 2.698898 3.656256 2.986749 2.873301 0.000000 4.612710 3.280584 3.230067 4.600556 5.622769 5.626282 5.049304 2.604356 6.640594 6.643899 2.190739 3.096571 4.024293 3.581256 2.901341 1.100382 0.000000 5.531392 4.147431 3.605022 4.754171 5.993474 6.315918 6.151545 3.753245 6.896146 7.385336 2.237016 2.831770 3.895757 2.738100 2.919325 1.095439 1.748661 0.000000 4.229807 2.947029 2.895963 4.180131 5.152745 5.177130 4.714373 2.424270 6.141394 6.181557 2.272652 3.636038 4.506631 3.871900 3.937161 1.093950 1.764581 1.782237 0.000000 5.072066 4.858057 3.740440 2.451722 2.832380 4.217397 6.129984 5.827582 2.495240 4.834794 4.431100 4.290663 3.522458 4.554299 5.253390 5.930429 6.598337 6.372038 6.257279 0.000000 5.026003 4.320506 3.035719 2.438068 3.521701 4.691719 6.076364 5.037735 3.765648 5.578325 3.214235 3.361294 3.198229 3.215278 4.458984 4.362534 5.290581 4.576808 4.573539 2.419126 0.000000 6.484942 6.099224 4.838931 3.748180 4.338347 5.715930 7.556396 6.977706 4.002636 6.350555 5.122753 4.543451 3.703279 4.546717 5.450256 6.593394 7.286422 6.816421 7.064079 1.528099 2.886458 0.000000 6.451831 5.671821 4.307080 3.746332 4.835992 6.089091 7.514920 6.316545 4.926235 6.953880 4.089258 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3.887907 2.604329 2.653875 3.926628 5.877743 5.834234 2.232675 4.433723 4.712739 4.553645 3.668929 5.026736 5.385413 6.267076 6.784229 6.818687 6.638594 1.093285 3.355736 2.157116 3.887647 3.464166 2.485094 2.446183 4.916098 4.126086 4.301874 3.798172 2.081294 4.165690 3.684638 1.774873 0.000000 0.8688586 0.4763358 0.3410327 1 -586.896909448 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2412574021. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 8.26D+01 3.85D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 5.70D+00 4.18D-01. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.13D-01 6.02D-02. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 9.73D-04 3.55D-03. 105 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 5.29D-06 1.93D-04. 105 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.37D-08 1.22D-05. 77 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.09D-10 6.90D-07. 13 vectors produced by pass 7 Test12= 1.40D-14 1.00D-09 XBig12= 4.50D-13 4.03D-08. 3 vectors produced by pass 8 Test12= 1.40D-14 1.00D-09 XBig12= 1.71D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 723 with 108 vectors. Isotropic polarizability for W= 0.000000 174.40 Bohr**3. 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0.71863 0.59131 0.50712 0.27827 0.22427 0.36814 0.00547 0.00385 0.00629 0.01194 0.00845 0.53281 0.33301 0.00309 0.00574 0.00329 0.53336 0.34118 0.00355 0.00506 0.00353 0.53206 0.33535 0.00350 0.00536 0.00369 0.53351 0.32680 0.00747 0.00202 0.00247 1.99642 0.55600 0.63352 0.22954 0.52249 0.34361 0.14240 0.10228 0.11664 0.01133 0.01495 0.00705 0.01076 0.00822 1.99667 0.64379 0.71147 0.68904 0.72546 0.62687 0.36612 0.35739 0.36055 0.00366 0.00548 0.00464 0.00066 0.00751 0.51927 0.33956 0.00419 0.00318 0.00486 0.51573 0.35085 0.00457 0.00458 0.00333 0.51664 0.35223 0.00412 0.00494 0.00323 1.99664 0.64184 0.70720 0.69785 0.71977 0.63803 0.36411 0.38049 0.35380 0.00576 0.00494 0.00264 0.00608 0.00238 0.51332 0.33915 0.00285 0.00640 0.00325 0.51899 0.34701 0.00612 0.00324 0.00268 0.52112 0.34568 0.00360 0.00253 0.00579 1.99671 0.65813 0.69342 0.69403 0.68388 0.52155 0.26650 0.25163 0.25325 0.00706 0.01190 0.01403 0.00441 0.01520 1.99678 0.65969 0.69495 0.70068 0.66629 0.53028 0.26351 0.27247 0.23466 0.00529 0.01363 0.01551 0.00551 0.01291 1.99687 0.64965 0.69913 0.70145 0.69728 0.57712 0.29295 0.29110 0.28513 0.00295 0.01068 0.01020 0.00282 0.01062 1.99688 0.64975 0.69593 0.70028 0.70364 0.57403 0.28234 0.28351 0.29678 0.00365 0.00964 0.01010 0.00343 0.01029 1.99681 0.64733 0.70223 0.69613 0.69546 0.58228 0.30869 0.28628 0.27783 0.00406 0.00973 0.01040 0.00248 0.01124 0.53028 0.33879 0.00338 0.00385 0.00392 0.52822 0.33674 0.00392 0.00358 0.00358 0.53016 0.33878 0.00320 0.00345 0.00452 0.52725 0.34075 0.00435 0.00372 0.00325 0.53059 0.33631 0.00425 0.00374 0.00319 0.52883 0.34918 0.00395 0.00387 0.00332 1.99726 0.75013 0.89672 0.78743 0.83313 0.84899 0.50768 0.37925 0.44225 0.00635 0.00738 0.01017 0.00558 0.00957 0.53382 0.33047 0.00326 0.00403 0.00390 0.52933 0.35812 0.00384 0.00336 0.00339 0.52986 0.36436 0.00437 0.00345 0.00289 0.53268 0.32347 0.00324 0.00343 0.00429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N H H H H -0.127424 -0.179407 0.007785 0.210345 -0.147897 -0.144128 0.122061 0.113323 0.120037 0.127725 0.304771 -0.499302 0.128940 0.120929 0.118850 -0.521528 0.135038 0.121963 0.121287 -0.071701 -0.072162 -0.227939 -0.220254 -0.230945 0.119790 0.123970 0.119898 0.120672 0.121925 0.110853 -0.481903 0.124520 0.101959 0.095058 0.132890 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 31 C C C C C C B C C C C C C C N -0.005363 -0.066084 0.007785 0.210345 -0.027860 -0.016402 0.304771 -0.130583 -0.143239 0.156248 0.154317 0.015821 0.020316 0.001833 -0.481903 0.00000 200.064 12.212 192.670 4.019 -36.463 130.469 189.025 6.132 175.668 3.973 -25.896 133.855 0.0004 0.0005 0.0009 3.3019 6.4840 11.1009 44.5383 66.0319 82.1990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5004 66.0223 82.1855 102.1747 105.0522 134.7976 160.9967 202.0706 245.2635 258.4852 290.4486 299.7786 318.7559 344.9471 386.1995 413.8829 457.8073 463.9077 494.1266 519.3046 527.7560 566.4289 634.5471 685.4009 718.1494 765.9201 768.5340 796.0389 829.9823 834.6128 861.4855 869.6914 880.1644 894.9797 933.4551 943.4637 959.3756 980.6945 991.7783 1010.9119 1040.0964 1056.7765 1077.2051 1094.5082 1101.4098 1131.4649 1159.7378 1171.0525 1179.8729 1191.4743 1206.6310 1256.6467 1270.8266 1284.8578 1304.1861 1317.5049 1321.9067 1343.9781 1347.6474 1354.6841 1367.2546 1392.8777 1403.6782 1405.8282 1408.4614 1439.1147 1465.1898 1478.6291 1483.7903 1491.7239 1496.5181 1497.4486 1500.4611 1509.6289 1511.2318 1523.4299 1546.3759 1650.1998 1679.3568 2946.8876 2954.3017 3037.4172 3041.0959 3051.8275 3068.2147 3071.4559 3098.4219 3110.9933 3115.8664 3122.4622 3124.7223 3127.8993 3138.4947 3149.3465 3180.9544 3200.7974 3209.8677 3231.3405 3247.2419 2.7245 3.0178 3.0576 1.0989 3.3067 3.4405 1.3103 2.0577 2.7911 2.3208 3.0763 2.5543 3.3749 2.8554 2.2424 1.8882 2.6381 2.8435 2.8925 2.1535 3.6167 3.3624 3.5104 3.6361 1.2995 1.7228 3.5492 2.1344 1.3624 1.4824 2.5702 2.0585 1.5036 1.4156 2.1072 2.3169 3.0259 1.3942 1.3084 1.2941 2.9577 2.7010 1.9456 1.5190 2.0014 2.2061 2.3287 2.1599 1.7504 1.2628 1.1447 2.5040 1.7892 2.2067 1.2636 1.1890 1.6384 1.5393 2.6318 1.6056 1.3058 1.8166 1.5173 1.4461 1.4697 1.6006 1.0501 1.0652 1.0814 1.0949 1.9943 1.1616 1.0840 1.1208 1.0950 1.1703 2.2099 5.8079 5.6115 1.0721 1.0734 1.0435 1.0427 1.0661 1.0618 1.0614 1.0951 1.0900 1.0971 1.1003 1.0947 1.1048 1.0894 1.1024 1.0979 1.0866 1.0897 1.0962 1.0932 0.0032 0.0078 0.0122 0.0068 0.0215 0.0368 0.0200 0.0495 0.0989 0.0914 0.1529 0.1352 0.2020 0.2002 0.1971 0.1906 0.3258 0.3605 0.4161 0.3422 0.5935 0.6356 0.8328 1.0064 0.3949 0.5954 1.2351 0.7969 0.5530 0.6084 1.1239 0.9174 0.6863 0.6681 1.0818 1.2151 1.6409 0.7900 0.7582 0.7792 1.8852 1.7772 1.3301 1.0722 1.4305 1.6640 1.8453 1.7452 1.4357 1.0563 0.9820 2.3297 1.7025 2.1463 1.2663 1.2160 1.6868 1.6382 2.8162 1.7360 1.4382 2.0765 1.7614 1.6839 1.7178 1.9531 1.3282 1.3722 1.4027 1.4356 2.6316 1.5346 1.4379 1.5049 1.4735 1.6003 3.1136 9.3185 9.3243 5.4852 5.5199 5.6724 5.6817 5.8504 5.8895 5.8997 6.1941 6.2157 6.2757 6.3204 6.2973 6.3687 6.3222 6.4424 6.5450 6.5588 6.6148 6.7439 6.7916 1.1001 0.2549 0.5234 0.3572 1.6630 0.3528 0.9727 0.6352 0.7724 1.8566 1.5288 0.0593 0.6867 0.9569 1.8215 4.7099 6.6078 0.7279 2.7082 0.6050 5.7938 4.0733 1.0258 5.9418 4.3150 26.4111 4.3968 30.4240 2.5344 0.8122 3.5274 5.3867 7.7247 6.7280 25.6833 17.8683 21.6452 5.2519 1.0834 0.0974 44.7577 12.1755 8.9406 3.9029 25.4299 19.1141 36.7447 26.6758 1.9709 3.5696 2.1701 168.0871 48.0666 80.8668 6.0280 16.0665 37.1724 43.8998 71.8632 83.0534 3.0351 29.5324 7.5430 7.1746 2.0898 61.2319 2.5570 0.9034 6.2557 4.4221 84.3139 36.5462 22.3769 23.7802 2.3802 31.8331 91.9553 34.3904 115.8684 71.9116 104.5685 2.1377 12.9847 43.4693 31.9959 27.7420 21.0982 26.2325 66.8538 50.8429 5.0203 69.9038 31.1525 29.8899 16.6130 8.7489 16.6443 40.3965 14.6794 0.01 -0.04 -0.05 0.01 -0.02 -0.03 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.02 -0.02 -0.00 -0.04 -0.04 0.02 -0.06 -0.07 0.02 -0.01 -0.03 -0.03 -0.02 -0.01 -0.00 -0.06 -0.06 -0.01 0.05 0.01 -0.05 -0.11 -0.09 -0.08 -0.09 -0.06 0.11 -0.20 -0.21 -0.23 -0.23 -0.11 0.01 0.25 0.12 0.16 0.23 0.23 -0.04 0.38 0.14 -0.04 0.28 0.09 -0.04 0.06 0.07 0.06 -0.05 -0.01 -0.04 0.04 0.05 0.07 -0.09 -0.04 0.06 -0.03 0.03 -0.05 0.09 0.11 -0.11 0.04 -0.01 0.15 -0.14 -0.06 0.01 -0.12 -0.10 0.06 -0.05 0.00 0.13 -0.01 0.09 -0.02 0.00 0.01 0.06 -0.08 -0.04 0.12 -0.03 0.04 0.00 0.06 0.13 -0.09 0.10 0.08 0.01 -0.03 -0.06 0.00 -0.01 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.05 0.01 -0.04 -0.09 0.00 -0.01 -0.02 -0.00 -0.01 0.00 0.01 -0.03 -0.07 0.01 -0.01 0.08 0.08 0.07 0.17 0.14 0.16 0.18 0.09 0.01 0.27 0.08 0.08 0.13 -0.06 -0.13 0.05 -0.09 -0.11 -0.03 -0.05 -0.18 0.11 -0.09 -0.18 0.03 -0.09 0.06 0.09 0.11 -0.01 -0.07 -0.15 0.07 0.02 0.08 -0.04 -0.17 -0.00 0.01 -0.06 -0.22 0.11 0.11 -0.24 0.08 -0.09 0.20 -0.09 -0.21 -0.01 -0.06 -0.27 -0.04 0.00 -0.12 0.09 0.02 0.04 -0.02 0.02 -0.00 0.15 -0.03 -0.13 0.19 0.01 0.00 -0.03 0.06 0.18 -0.17 0.10 0.12 -0.02 0.08 0.11 -0.01 0.05 0.09 0.02 -0.01 -0.01 0.04 -0.04 -0.09 0.04 -0.02 -0.10 0.01 0.04 -0.00 -0.04 0.14 0.20 -0.04 0.08 0.16 0.06 -0.06 -0.18 0.01 0.05 -0.01 0.01 -0.06 0.00 0.02 -0.13 -0.02 0.03 -0.21 -0.06 -0.02 -0.07 -0.06 0.07 -0.13 0.06 -0.02 -0.02 0.05 -0.21 -0.08 0.17 0.06 -0.16 -0.06 0.04 0.18 0.08 0.02 -0.02 -0.04 0.05 -0.08 -0.07 -0.07 0.13 0.05 -0.03 0.04 -0.00 -0.12 0.10 0.12 -0.14 0.15 0.12 -0.02 0.26 -0.02 -0.04 -0.02 0.04 -0.01 0.13 -0.09 -0.19 0.22 0.18 -0.17 -0.02 0.21 0.07 -0.06 -0.11 0.11 -0.10 -0.13 0.02 -0.18 -0.01 -0.03 -0.13 0.02 0.06 0.01 -0.10 -0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.03 0.02 -0.03 0.02 -0.00 -0.02 -0.01 -0.01 0.01 0.03 0.02 -0.01 0.05 0.03 -0.01 -0.03 0.00 0.00 -0.03 0.01 -0.00 -0.07 -0.01 -0.05 0.02 0.01 0.06 0.00 0.03 0.01 -0.01 0.01 0.59 0.13 -0.21 -0.20 0.41 0.32 -0.17 -0.45 -0.11 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.03 0.02 0.01 -0.02 0.00 0.00 0.01 0.03 -0.01 -0.01 0.02 -0.00 0.00 0.04 -0.02 -0.04 0.04 0.02 -0.04 -0.01 0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.02 0.01 -0.03 -0.00 0.00 -0.03 -0.01 0.02 -0.02 -0.02 0.02 0.02 0.07 0.00 0.11 0.19 -0.01 0.09 0.13 -0.02 0.02 -0.00 0.00 -0.10 -0.17 0.03 -0.11 -0.15 0.03 0.03 0.12 0.00 0.18 0.31 -0.01 -0.19 -0.32 0.05 -0.20 -0.28 -0.02 0.02 0.03 -0.11 0.01 -0.04 -0.16 0.05 0.02 -0.04 -0.03 -0.10 -0.18 -0.01 -0.11 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Gaussian 16 GINC-IRENE3497 ZOUBRITL Pip_Me ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999996 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.625,.9639,.6986;.7557,1.09,.8192;1.4628,2.1887,.3076;.7126,3.2386,-.2831;-.6795,3.1182,-.3891;-1.3367,1.9848,.0815;-1.1349,.0859,1.0818;1.3126,.2871,1.2959;-1.2671,3.9187,-.8234;-2.4164,1.9177,-.0167;3.0278,2.069,.289;3.9119,2.5688,-.9211;3.3533,3.001,-1.7525;4.6286,3.3217,-.5646;4.5296,1.7359,-1.283;3.772,1.2928,1.453;3.9115,.2499,1.1311;4.7803,1.6848,1.6251;3.2336,1.2655,2.4049;.6589,5.268,-1.6578;2.1195,5.1522,.2671;1.6227,6.2164,-2.3696;3.1254,6.1031,-.3734;2.4286,7.0368,-1.3632;1.0528,6.8704,-3.0378;2.3038,5.6226,-2.9908;3.6307,6.6744,.4124;3.8861,5.5141,-.8981;3.1582,7.671,-1.8766;1.7505,7.7055,-.8155;1.3826,4.3917,-.7461;2.6303,4.4587,.9382;1.412,5.7338,.8885;-.1061,5.8653,-1.1252;.1396,4.6502,-2.3954; NProcShared=64 Mem=60GB OldChk=Pip_Me_DZ.chk Chk=Pip_Me.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=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=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=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=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Pip_Me Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pip_Me.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00085 0.00457 0.00509 0.00543 0.00862 0.00903 0.01109 0.01626 0.01690 0.01803 0.01841 0.02100 0.02179 0.02520 0.02559 0.02625 0.02771 0.02882 0.03063 0.03928 0.03974 0.04009 0.04151 0.04302 0.04420 0.04455 0.04894 0.05216 0.05445 0.05644 0.05797 0.06311 0.06847 0.06983 0.07718 0.07989 0.08448 0.08925 0.09270 0.10008 0.10347 0.10701 0.10951 0.11073 0.11170 0.11402 0.11696 0.11778 0.12290 0.12567 0.13009 0.15241 0.16204 0.16870 0.18775 0.19060 0.19294 0.19713 0.20482 0.22783 0.23507 0.25687 0.26114 0.26387 0.27103 0.27223 0.28007 0.28394 0.29554 0.30211 0.30641 0.33225 0.33382 0.33544 0.33587 0.33774 0.33867 0.33928 0.34261 0.34313 0.34334 0.34346 0.34520 0.34805 0.35110 0.35470 0.35683 0.36391 0.36432 0.36756 0.37044 0.37976 0.40909 0.46787 0.48126 0.50064 0.51618 0.57810 -2.63850292e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.62729 2.62083 2.04840 2.64696 2.05222 2.67814 2.96611 2.64551 2.66100 2.62745 2.04532 2.05037 2.97836 2.98617 2.05991 2.07473 2.07483 2.07876 2.06846 2.06550 2.88445 2.75131 2.09028 2.06314 2.87821 2.76786 2.06061 2.09005 2.88440 2.06717 2.07036 2.88548 2.06727 2.06879 2.06628 2.07410 2.07209 2.10417 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0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00006 0.00001 0.00006 -0.00002 -0.00003 -0.00008 -0.00009 0.00010 0.00007 0.00015 0.00012 0.00001 0.00002 0.00002 0.00002 -0.00006 -0.00013 -0.00007 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 -0.00052 -0.00051 -0.00040 -0.00049 -0.00048 0.00031 0.00027 0.00025 0.00028 0.00024 0.00022 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 0.00001 -0.00006 0.00002 -0.00006 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00010 0.00003 0.00010 0.00002 0.00009 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 2.62728 2.62083 2.04840 2.64696 2.05222 2.67814 2.96611 2.64551 2.66101 2.62745 2.04532 2.05037 2.97836 2.98617 2.05991 2.07473 2.07482 2.07876 2.06846 2.06550 2.88445 2.75132 2.09028 2.06314 2.87821 2.76787 2.06061 2.09005 2.88440 2.06717 2.07036 2.88548 2.06727 2.06879 2.06628 2.07410 2.07209 2.10417 2.10693 2.13863 2.07066 2.07321 2.05676 2.03521 2.18350 2.08432 2.08237 2.11646 2.11018 2.10099 2.07186 2.10243 2.09867 2.08177 2.13754 2.09034 2.05027 2.00756 1.91571 1.89883 1.88789 1.91219 1.83374 1.88070 1.95623 2.00341 1.84230 1.86741 1.90447 1.93220 1.90378 1.91145 1.94229 1.89550 1.87765 1.94670 1.92429 1.90757 1.91043 1.91206 1.86079 1.94047 1.90174 1.89717 1.93385 1.91379 1.87530 1.93115 1.90387 1.90172 1.93477 1.91254 1.87875 1.91672 1.93159 1.90791 1.93172 1.90796 1.86710 2.05320 2.02422 1.95259 -0.03256 -3.13378 3.11105 0.00983 -0.01732 -3.13202 3.12225 0.00755 0.06788 -2.94739 -3.11414 0.15378 -0.05397 3.07953 2.94950 -0.20019 2.38002 -0.65120 -0.62498 2.62699 0.00711 3.12883 -3.12623 -0.00451 2.87492 -1.02928 -0.27492 2.10407 0.02962 -3.13860 -3.09242 0.02254 0.00859 2.14196 -2.14357 3.04221 -1.10761 0.89004 1.61868 -2.64498 -0.45953 -1.41798 0.60154 2.78699 -0.98664 -3.12294 1.12158 1.15622 -0.98009 -3.01875 -3.07625 1.07063 -0.96803 -2.85404 1.02067 1.30882 -1.09966 -0.75489 3.11982 0.97365 3.10649 -1.13016 3.09997 -1.05039 0.99616 -1.14328 0.98955 3.03609 2.83896 -1.02273 0.70466 3.12615 -1.32990 1.09160 0.94277 3.08068 -1.15040 3.06039 -1.08488 0.96722 -1.15565 0.98226 3.03436 -0.93152 -3.06935 1.16162 -3.04616 1.09920 -0.95302 1.16583 -0.97200 -3.02421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000899 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.256450e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3903 1.3869 1.084 1.4007 1.086 1.4172 1.5696 1.3999 1.4081 1.3904 1.0823 1.085 1.5761 1.5802 1.0901 1.0979 1.098 1.1 1.0946 1.093 1.5264 1.4559 1.1061 1.0918 1.5231 1.4647 1.0904 1.106 1.5264 1.0939 1.0956 1.5269 1.094 1.0948 1.0934 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.7218 120.5598 120.7184 122.5342 118.64 118.7864 117.8435 116.6104 125.1041 119.4228 119.311 121.2645 120.9041 120.3777 118.7087 120.4606 120.245 119.2767 122.4716 119.7669 117.4732 115.0246 109.7651 108.7909 108.1702 109.559 105.0653 107.7558 112.0861 114.7856 105.557 106.9934 109.1183 110.7067 109.0793 109.5176 111.2847 108.6045 107.5816 111.5372 110.2537 109.2962 109.4595 109.5531 106.6151 111.1815 108.9615 108.6996 110.8013 109.6516 107.4465 110.6459 109.0843 108.9602 110.8542 109.581 107.6449 109.8204 110.6716 109.3151 110.6796 109.3182 106.977 117.6411 115.9806 111.8757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -1.8656 -179.5528 178.2504 0.5632 -0.9919 -179.4512 178.8919 0.4325 3.8889 -168.8763 -178.4272 8.8077 -3.091 176.4458 168.9983 -11.4649 136.3595 -37.3149 -35.8175 150.5082 0.4066 179.2678 -179.1209 -0.2597 164.7243 -58.9658 -15.7477 120.5622 1.6972 -179.8287 -177.1827 1.2915 0.5169 122.755 -122.7884 174.3285 -63.4334 51.0232 92.7262 -151.5618 -26.3439 -81.2599 34.452 159.67 -56.5287 -178.9301 64.2635 66.2483 -56.1532 -172.9595 -176.2543 61.3443 -55.4621 -163.5206 58.4795 74.9932 -63.0066 -43.2485 178.7516 55.7878 177.9899 -64.7516 177.6163 -60.1816 57.0768 -65.504 56.6981 173.9566 162.6547 -58.5997 40.3682 179.1139 -76.2031 62.5426 54.016 176.5091 -65.9142 175.3471 -62.1597 55.4169 -66.2144 56.2787 173.8554 -53.3729 -175.8613 66.5554 -174.5328 62.9787 -54.6045 66.796 -55.6924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 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 6 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 6 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 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.391697 0.000000 2.451898 1.403180 0.000000 2.815532 2.415296 1.419147 0.000000 2.413922 2.762900 2.436945 1.401327 0.000000 1.389066 2.392282 2.815940 2.429912 1.392082 0.000000 1.085211 2.156684 3.430562 3.900723 3.400843 2.155739 0.000000 2.137634 1.087206 2.148325 3.400688 3.850078 3.372833 2.465100 0.000000 3.385145 3.845952 3.424032 2.161846 1.083781 2.136210 4.282198 4.933021 0.000000 2.151816 3.383201 3.902124 3.406850 2.144023 1.086267 2.490851 4.276396 2.444528 0.000000 3.838280 2.530292 1.569726 2.656173 3.912126 4.370231 4.678618 2.670404 4.806715 5.454899 0.000000 5.077650 3.895810 2.766275 3.330283 4.654628 5.375258 5.970445 4.108204 5.352848 6.425647 1.579759 0.000000 5.097489 4.124725 2.911660 3.031261 4.258635 5.137289 6.055960 4.563127 4.801344 6.121749 2.267604 1.090856 0.000000 5.895390 4.679240 3.473770 3.926984 5.314922 6.147308 6.811675 4.864762 5.931488 7.204437 2.204605 1.098951 1.772129 0.000000 5.576065 4.367940 3.484289 4.222205 5.463006 6.027988 6.356169 4.370165 6.211022 7.062799 2.199416 1.098325 1.790141 1.743786 0.000000 4.473403 3.088858 2.728942 4.019944 5.151819 5.334656 5.066757 2.661702 6.121219 6.391164 1.584694 2.698898 3.656256 2.986749 2.873301 0.000000 4.612710 3.280584 3.230067 4.600556 5.622769 5.626282 5.049304 2.604356 6.640594 6.643899 2.190739 3.096571 4.024293 3.581256 2.901341 1.100382 0.000000 5.531392 4.147431 3.605022 4.754171 5.993474 6.315918 6.151545 3.753245 6.896146 7.385336 2.237016 2.831770 3.895757 2.738100 2.919325 1.095439 1.748661 0.000000 4.229807 2.947029 2.895963 4.180131 5.152745 5.177130 4.714373 2.424270 6.141394 6.181557 2.272652 3.636038 4.506631 3.871900 3.937161 1.093950 1.764581 1.782237 0.000000 5.072066 4.858057 3.740440 2.451722 2.832380 4.217397 6.129984 5.827582 2.495240 4.834794 4.431100 4.290663 3.522458 4.554299 5.253390 5.930429 6.598337 6.372038 6.257279 0.000000 5.026003 4.320506 3.035719 2.438068 3.521701 4.691719 6.076364 5.037735 3.765648 5.578325 3.214235 3.361294 3.198229 3.215278 4.458984 4.362534 5.290581 4.576808 4.573539 2.419126 0.000000 6.484942 6.099224 4.838931 3.748180 4.338347 5.715930 7.556396 6.977706 4.002636 6.350555 5.122753 4.543451 3.703279 4.546717 5.450256 6.593394 7.286422 6.816421 7.064079 1.528099 2.886458 0.000000 6.451831 5.671821 4.307080 3.746332 4.835992 6.089091 7.514920 6.316545 4.926235 6.953880 4.089258 3.661951 3.402481 3.167438 4.676752 5.185831 6.094407 5.123962 5.579691 2.903515 1.525195 2.501083 0.000000 7.103210 6.551846 5.218130 4.305528 5.095522 6.464265 8.184814 7.339954 4.865382 7.175823 5.269498 4.728507 4.158668 4.390931 5.702700 6.536764 7.381255 6.565473 6.939330 2.519375 2.511030 1.528173 1.528725 0.000000 7.187617 6.955444 5.768713 4.570973 4.908677 6.269604 8.233217 7.885945 4.358639 6.759542 6.166124 5.581965 4.681515 5.612198 6.444433 7.659670 8.329623 7.907469 8.111283 2.151108 3.874622 1.095025 3.461674 2.173647 0.000000 6.625157 6.120267 4.835117 3.942936 4.684104 5.993763 7.685398 6.915604 4.511317 6.697154 4.889656 4.024296 3.083427 4.072520 4.793443 6.375706 6.959894 6.553329 6.997258 2.146699 3.296874 1.096516 2.785057 2.159800 1.767580 0.000000 7.127574 6.294180 4.983209 4.561069 5.645007 6.839286 8.158813 6.852092 5.754041 7.705682 4.646252 4.325840 4.272845 3.631913 5.298221 5.483051 6.470654 5.262005 5.777831 3.885213 2.149785 3.461353 1.095060 2.174660 4.311344 3.801119 0.000000 6.603351 5.685246 4.287765 3.953140 5.181149 6.379110 7.654790 6.225605 5.395037 7.309798 3.743575 2.945524 2.707356 2.338655 3.851945 4.833204 5.641825 4.672262 5.420868 3.324544 2.146964 2.789529 1.095855 2.158571 3.800758 2.625844 1.768801 0.000000 8.119721 7.506682 6.140165 5.307219 6.137474 7.508047 9.204165 8.245826 5.896798 8.224133 6.007438 5.245381 4.675784 4.775010 6.120430 7.221143 8.042846 7.122447 7.705039 3.474029 3.466837 2.171784 2.172343 1.094597 2.534177 2.483471 2.540892 2.477871 0.000000 7.306506 6.886773 5.637357 4.616732 5.208672 6.562149 8.365618 7.725459 4.842149 7.176403 5.883974 5.573909 5.057621 5.250180 6.601407 7.096118 8.002830 7.168383 7.351425 2.800525 2.797784 2.156241 2.157140 1.098613 2.474519 3.062203 2.470977 3.061012 1.763140 0.000000 4.227016 3.707429 2.443396 1.411724 2.449806 3.724587 5.312158 4.585060 2.692675 4.591890 3.028699 3.122631 2.613516 3.422661 4.152739 4.488715 5.203268 4.949250 4.809158 1.456926 1.465650 2.454110 2.470828 2.910557 3.391793 2.720693 3.406821 2.747814 3.896741 3.334893 0.000000 4.782087 3.857051 2.629447 2.580297 3.809659 4.753009 5.772221 4.389368 4.310988 5.730464 2.507984 2.944689 3.144431 2.746714 3.994353 3.404592 4.403729 3.576210 3.565305 3.358653 1.091869 3.878950 2.160919 3.461781 4.910549 4.110767 2.487244 2.462291 4.303611 3.793571 2.097213 0.000000 5.190086 4.690451 3.592731 2.843884 3.584347 4.718146 6.198537 5.462780 3.660954 5.480749 4.049736 4.420508 4.267468 4.275062 5.515231 5.060649 6.031521 5.318162 5.057928 2.695852 1.106753 3.300373 2.159743 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353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88473 0.23565 0.22019 0.18685 0.75035 0.52761 0.50528 0.46124 0.45388 0.17783 0.25937 0.34352 0.18522 0.01468 0.06463 0.00445 0.00580 0.01129 0.00644 0.01594 0.01843 1.10447 0.88466 0.23653 0.22013 0.17667 0.75826 0.52819 0.50639 0.43840 0.46219 0.19380 0.26778 0.33378 -0.20215 -0.01901 -0.02822 0.05629 0.00495 0.01292 0.00744 0.01637 0.01982 1.10440 0.88477 0.24181 0.21236 0.18223 0.74863 0.55848 0.49674 0.45244 0.46590 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0.02703 0.03668 0.01466 0.02093 0.01888 1.10421 0.88489 0.21834 0.20955 0.22354 0.72564 0.51506 0.49924 0.52703 0.50202 0.37252 0.36685 0.35710 0.14381 -0.00777 0.01601 -0.01852 0.00617 0.00792 0.00587 0.00138 0.01004 0.27063 0.46487 0.05750 -0.01505 0.00818 0.00634 0.00964 0.26575 0.48159 0.06021 0.02446 0.00907 0.00904 0.00655 0.26580 0.48075 0.04965 -0.00826 0.00803 0.00959 0.00662 1.10421 0.88492 0.21714 0.21233 0.22147 0.72377 0.51133 0.50699 0.52305 0.51474 0.37329 0.37681 0.34421 0.18350 0.01552 -0.01648 -0.01641 0.00868 0.00710 0.00336 0.00832 0.00329 0.26345 0.48159 0.03531 0.00684 0.00578 0.01242 0.00645 0.26809 0.48075 0.05682 0.00362 0.01183 0.00653 0.00566 0.26980 0.47553 0.06186 0.00417 0.00711 0.00537 0.01122 1.10442 0.88491 0.21066 0.21006 0.20831 0.74099 0.50736 0.50773 0.50184 0.46388 0.28149 0.26149 0.25923 -0.13290 0.03035 -0.04411 0.03698 0.01119 0.01787 0.02104 0.00761 0.02273 1.10445 0.88489 0.21156 0.21423 0.20062 0.74353 0.50940 0.51227 0.48875 0.46269 0.26485 0.30836 0.25471 0.13044 0.05903 0.01175 0.04841 0.00879 0.02050 0.02274 0.00939 0.01940 1.10430 0.88500 0.21305 0.21389 0.21215 0.73496 0.51299 0.51355 0.50835 0.47559 0.28139 0.28707 0.28965 0.18840 0.07647 0.03428 -0.04397 0.00533 0.01605 0.01510 0.00515 0.01612 1.10430 0.88500 0.21160 0.21324 0.21491 0.73490 0.50871 0.51396 0.51497 0.47124 0.27462 0.26640 0.30068 0.00093 -0.03145 -0.05528 0.05816 0.00607 0.01476 0.01519 0.00619 0.01541 1.10431 0.88505 0.21452 0.21170 0.21178 0.73185 0.51367 0.50821 0.51257 0.48838 0.30723 0.28491 0.26243 0.13849 0.01866 -0.05068 -0.00762 0.00712 0.01487 0.01577 0.00461 0.01665 0.27321 0.48444 0.03860 -0.01309 0.00668 0.00774 0.00755 0.27292 0.48190 0.04595 0.01051 0.00759 0.00691 0.00682 0.27307 0.48491 0.04174 -0.02216 0.00650 0.00680 0.00867 0.27343 0.47627 0.07682 0.02739 0.00807 0.00720 0.00658 0.27362 0.48508 0.04166 -0.02089 0.00822 0.00736 0.00640 0.27299 0.48386 0.05270 0.02105 0.00754 0.00707 0.00659 1.09532 0.89599 0.28600 0.24452 0.26378 0.83875 0.64077 0.57057 0.60561 0.70341 0.47177 0.35340 0.41761 -0.40848 -0.11563 -0.20041 -0.09731 0.00548 0.00623 0.00873 0.00480 0.00841 0.27644 0.47605 0.03656 0.05866 0.00633 0.00798 0.00752 0.27289 0.47616 0.05541 -0.03554 0.00710 0.00627 0.00613 0.27327 0.47670 0.06878 -0.00483 0.00785 0.00622 0.00572 0.27538 0.47693 0.05083 -0.00711 0.00647 0.00667 0.00807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N H H H H -0.437750 0.020348 0.021648 -0.110541 -0.037131 -0.438190 0.214567 0.221365 0.186756 0.229318 0.125023 -0.670894 0.197898 0.143331 0.187814 -0.711142 0.188149 0.166699 0.164933 -0.113109 -0.490772 -0.544876 -0.244500 -0.394481 0.194879 0.167395 0.200490 0.124238 0.198548 0.148204 0.400682 0.130467 0.211580 0.166302 0.182752 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.388355 -0.381386 -0.351928 -0.326816 -0.276587 0.023076 0.039258 0.047457 0.047871 0.054119 1.246674 1.396957 1.351615 1.131307 1.518257 1.065398 0.151618 0.147204 0.123507 0.137753 5.842526919565D+02 0.0098 1.6068 -0.3179 1.6380 -89.8889 -76.6332 -94.8586 2.9434 1.5283 -4.3295 -2.7620 10.4937 -7.7317 2.9434 1.5283 -4.3295 -444.9081 -883.3989 74.6305 -118.7695 -316.3962 29.0450 -150.2396 -328.8504 3.8210 7.0529 -3047.4654 -8841.3987 -819.0509 -1713.6625 123.1882 -1545.1810 590.6458 110.0474 702.4261 -1992.4313 -667.1572 -1675.9147 256.9229 54.1518 -578.3550 0 -587.0186171 5.117E-9 1.789E-6 -2.0534692,7.8018023,-5.7483331,2.1883752,1.1362676,-3.2188779 C01 [X(C13H20B1N1)] 0.0038425 0.6321591 -0.1250571 -0.000001472 -0.000000312 -0.000004246 -0.000001268 -0.000000369 -0.000002790 -0.000000923 -0.000000279 -0.000001595 -0.000000137 0.000000304 -0.000001444 0.000000025 0.000000401 -0.000002901 -0.000000583 0.000000092 -0.000004229 -0.000001856 -0.000000466 -0.000005326 -0.000001829 -0.000000828 -0.000002389 0.000000601 0.000000679 -0.000002964 -0.000000466 0.000000348 -0.000005438 -0.000001142 -0.000000732 0.000000133 0.000000521 -0.000000470 0.000001378 0.000001490 -0.000000049 0.000000755 0.000000349 -0.000000271 0.000002405 0.000000632 0.000000375 0.000001393 -0.000002397 -0.000001790 0.000000429 -0.000001630 -0.000001366 -0.000000293 -0.000002102 -0.000001862 0.000001647 -0.000003502 -0.000002258 -0.000000356 0.000001487 0.000000884 -0.000000248 -0.000000094 -0.000000779 0.000001687 0.000002379 0.000001408 0.000001521 0.000000123 -0.000000110 0.000002818 0.000001485 0.000000540 0.000002821 0.000003094 0.000001857 0.000001332 0.000002830 0.000001586 0.000001721 -0.000000353 -0.000000770 0.000003717 0.000000843 0.000000750 0.000003479 0.000002020 0.000000818 0.000003952 0.000001019 0.000000323 0.000002575 0.000000013 0.000000647 0.000000097 -0.000001309 0.000000033 0.000001080 -0.000001037 -0.000000703 0.000000843 0.000001052 0.000000720 -0.000000524 0.000002137 0.000001649 -0.000001038 180.95679999999996 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;3.8924,2.5334,-.9473;3.3251,2.938,-1.7855;4.6222,3.2901,-.6307;4.4947,1.6811,-1.2883;3.7728,1.3591,1.4788;3.9052,.3029,1.2013;4.7834,1.7522,1.6282;3.2382,1.3744,2.432;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3436;1.0412,6.8974,-3.001;2.2848,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;2.6457,4.4311,.9243;1.4357,5.7106,.9;-.105,5.871,-1.0974;.1291,4.674,-2.3848; Gaussian 16 GINC-IRENE3497 ZOUBRITL Pip_Me ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999996 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;3.8924,2.5334,-.9473;3.3251,2.938,-1.7855;4.6222,3.2901,-.6307;4.4947,1.6811,-1.2883;3.7728,1.3591,1.4788;3.9052,.3029,1.2013;4.7834,1.7522,1.6282;3.2382,1.3744,2.432;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3436;1.0412,6.8974,-3.001;2.2848,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;2.6457,4.4311,.9243;1.4357,5.7106,.9;-.105,5.871,-1.0974;.1291,4.674,-2.3848; Pip_Me 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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3903 1.3869 1.084 1.4007 1.086 1.4172 1.5696 1.3999 1.4081 1.3904 1.0823 1.085 1.5761 1.5802 1.0901 1.0979 1.098 1.1 1.0946 1.093 1.5264 1.4559 1.1061 1.0918 1.5231 1.4647 1.0904 1.106 1.5264 1.0939 1.0956 1.5269 1.094 1.0948 1.0934 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.7218 120.5598 120.7184 122.5342 118.64 118.7864 117.8435 116.6104 125.1041 119.4228 119.311 121.2645 120.9041 120.3777 118.7087 120.4606 120.245 119.2767 122.4716 119.7669 117.4732 115.0246 109.7651 108.7909 108.1702 109.559 105.0653 107.7558 112.0861 114.7856 105.557 106.9934 109.1183 110.7067 109.0793 109.5176 111.2847 108.6045 107.5816 111.5372 110.2537 109.2962 109.4595 109.5531 106.6151 111.1815 108.9615 108.6996 110.8013 109.6516 107.4465 110.6459 109.0843 108.9602 110.8542 109.581 107.6449 109.8204 110.6716 109.3151 110.6796 109.3182 106.977 117.6411 115.9806 111.8757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 30 -1.8656 -179.5528 178.2504 0.5632 -0.9919 -179.4512 178.8919 0.4325 3.8889 -168.8763 -178.4272 8.8077 -3.091 176.4458 168.9983 -11.4649 136.3595 -37.3149 -35.8175 150.5082 0.4066 179.2678 -179.1209 -0.2597 164.7243 -58.9658 -15.7477 120.5622 1.6972 -179.8287 -177.1827 1.2915 0.5169 122.755 -122.7884 174.3285 -63.4334 51.0232 92.7262 -151.5618 -26.3439 -81.2599 34.452 159.67 -56.5287 -178.9301 64.2635 66.2483 -56.1532 -172.9595 -176.2543 61.3443 -55.4621 -163.5206 58.4795 74.9932 -63.0066 -43.2485 178.7516 55.7878 177.9899 -64.7516 177.6163 -60.1816 57.0768 -65.504 56.6981 173.9566 162.6547 -58.5997 40.3682 179.1139 -76.2031 62.5426 54.016 176.5091 -65.9142 175.3471 -62.1597 55.4169 -66.2144 56.2787 173.8554 -53.3729 -175.8613 66.5554 -174.5328 62.9787 -54.6045 66.796 -55.6924 -173.2757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00066 0.00420 0.00497 0.00533 0.00834 0.00858 0.01114 0.01589 0.01670 0.01789 0.01806 0.02024 0.02131 0.02476 0.02486 0.02558 0.02749 0.02867 0.03047 0.03851 0.03900 0.03941 0.04027 0.04182 0.04308 0.04392 0.04803 0.05111 0.05329 0.05569 0.05707 0.06211 0.06746 0.06906 0.07551 0.07884 0.08283 0.08790 0.09139 0.09803 0.10261 0.10431 0.10685 0.10796 0.10959 0.11166 0.11389 0.11561 0.12084 0.12388 0.12793 0.14914 0.16042 0.16681 0.18698 0.18803 0.19258 0.19476 0.20295 0.22364 0.23261 0.25092 0.25763 0.26004 0.26286 0.26823 0.27424 0.27984 0.29386 0.29797 0.30221 0.32718 0.32849 0.33018 0.33068 0.33230 0.33380 0.33420 0.33775 0.33814 0.33849 0.33874 0.34080 0.34263 0.34623 0.34869 0.35197 0.35801 0.35886 0.36178 0.36387 0.37189 0.39889 0.45822 0.47114 0.48909 0.51610 0.54469 Angle between quadratic step and forces= 82.44 degrees. 1 2 0.00018169 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.62729 2.62083 2.04840 2.64696 2.05222 2.67814 2.96611 2.64551 2.66100 2.62745 2.04532 2.05037 2.97836 2.98617 2.05991 2.07473 2.07483 2.07876 2.06846 2.06550 2.88445 2.75131 2.09028 2.06314 2.87821 2.76786 2.06061 2.09005 2.88440 2.06717 2.07036 2.88548 2.06727 2.06879 2.06628 2.07410 2.07209 2.10417 2.10693 2.13863 2.07066 2.07321 2.05676 2.03524 2.18348 2.08432 2.08237 2.11647 2.11018 2.10099 2.07186 2.10243 2.09867 2.08177 2.13753 2.09033 2.05029 2.00756 1.91576 1.89876 1.88793 1.91217 1.83374 1.88069 1.95627 2.00339 1.84232 1.86739 1.90447 1.93220 1.90379 1.91144 1.94228 1.89551 1.87765 1.94669 1.92429 1.90758 1.91043 1.91206 1.86078 1.94048 1.90174 1.89717 1.93385 1.91378 1.87529 1.93113 1.90388 1.90171 1.93477 1.91255 1.87876 1.91673 1.93158 1.90791 1.93172 1.90796 1.86710 2.05323 2.02424 1.95260 -0.03256 -3.13379 3.11106 0.00983 -0.01731 -3.13201 3.12225 0.00755 0.06787 -2.94745 -3.11414 0.15372 -0.05395 3.07956 2.94958 -0.20010 2.37992 -0.65127 -0.62513 2.62686 0.00710 3.12881 -3.12625 -0.00453 2.87498 -1.02915 -0.27485 2.10421 0.02962 -3.13860 -3.09242 0.02254 0.00902 2.14248 -2.14306 3.04261 -1.10712 0.89052 1.61838 -2.64525 -0.45979 -1.41825 0.60130 2.78677 -0.98661 -3.12292 1.12161 1.15625 -0.98006 -3.01871 -3.07622 1.07066 -0.96800 -2.85397 1.02066 1.30888 -1.09967 -0.75483 3.11980 0.97368 3.10651 -1.13013 3.09999 -1.05037 0.99618 -1.14326 0.98957 3.03612 2.83886 -1.02276 0.70456 3.12613 -1.32999 1.09157 0.94276 3.08067 -1.15042 3.06038 -1.08489 0.96721 -1.15566 0.98225 3.03435 -0.93153 -3.06936 1.16161 -3.04617 1.09919 -0.95303 1.16581 -0.97202 -3.02423 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00053 -0.00052 -0.00041 -0.00050 -0.00049 0.00037 0.00033 0.00031 0.00034 0.00030 0.00028 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 0.00001 -0.00006 0.00002 -0.00006 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00010 0.00003 0.00009 0.00002 0.00009 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00006 0.00007 -0.00004 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00007 0.00001 0.00006 -0.00002 -0.00003 -0.00008 -0.00009 0.00010 0.00007 0.00016 0.00013 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00013 -0.00007 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00044 -0.00053 -0.00052 -0.00041 -0.00050 -0.00049 0.00037 0.00033 0.00031 0.00034 0.00030 0.00028 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 0.00001 -0.00006 0.00002 -0.00006 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00010 0.00003 0.00009 0.00002 0.00009 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 2.62728 2.62083 2.04840 2.64697 2.05222 2.67814 2.96611 2.64551 2.66101 2.62745 2.04532 2.05037 2.97836 2.98618 2.05991 2.07473 2.07483 2.07876 2.06846 2.06550 2.88445 2.75132 2.09028 2.06314 2.87821 2.76787 2.06061 2.09005 2.88440 2.06717 2.07036 2.88548 2.06727 2.06879 2.06628 2.07410 2.07209 2.10417 2.10693 2.13863 2.07066 2.07321 2.05676 2.03521 2.18350 2.08432 2.08237 2.11646 2.11018 2.10099 2.07186 2.10243 2.09867 2.08177 2.13754 2.09034 2.05027 2.00756 1.91571 1.89883 1.88789 1.91219 1.83374 1.88071 1.95623 2.00342 1.84230 1.86742 1.90446 1.93220 1.90378 1.91145 1.94229 1.89550 1.87765 1.94670 1.92429 1.90757 1.91043 1.91206 1.86079 1.94047 1.90174 1.89717 1.93385 1.91379 1.87530 1.93114 1.90387 1.90172 1.93477 1.91254 1.87875 1.91673 1.93159 1.90791 1.93172 1.90796 1.86710 2.05320 2.02422 1.95259 -0.03256 -3.13378 3.11105 0.00983 -0.01732 -3.13202 3.12225 0.00755 0.06789 -2.94738 -3.11413 0.15378 -0.05397 3.07953 2.94949 -0.20019 2.38003 -0.65119 -0.62497 2.62700 0.00711 3.12883 -3.12623 -0.00451 2.87492 -1.02928 -0.27492 2.10407 0.02962 -3.13860 -3.09242 0.02254 0.00858 2.14195 -2.14358 3.04220 -1.10762 0.89003 1.61875 -2.64492 -0.45948 -1.41791 0.60160 2.78704 -0.98664 -3.12294 1.12158 1.15622 -0.98009 -3.01875 -3.07625 1.07063 -0.96803 -2.85404 1.02067 1.30882 -1.09966 -0.75489 3.11982 0.97365 3.10649 -1.13016 3.09996 -1.05039 0.99615 -1.14328 0.98955 3.03609 2.83896 -1.02273 0.70465 3.12615 -1.32990 1.09160 0.94277 3.08068 -1.15041 3.06039 -1.08488 0.96722 -1.15565 0.98226 3.03436 -0.93152 -3.06935 1.16162 -3.04616 1.09920 -0.95302 1.16583 -0.97200 -3.02421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001023 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.583835e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 2 6 7 3 8 4 11 5 31 6 9 10 12 16 13 14 15 17 18 19 22 31 34 35 23 31 32 33 24 25 26 24 27 28 29 30 1.3903 1.3869 1.084 1.4007 1.086 1.4172 1.5696 1.3999 1.4081 1.3904 1.0823 1.085 1.5761 1.5802 1.0901 1.0979 1.098 1.1 1.0946 1.093 1.5264 1.4559 1.1061 1.0918 1.5231 1.4647 1.0904 1.106 1.5264 1.0939 1.0956 1.5269 1.094 1.0948 1.0934 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 11 11 17 17 18 22 22 22 31 31 34 23 23 23 31 31 32 20 20 20 24 24 25 21 21 21 24 24 27 22 22 22 23 23 29 4 4 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 24 24 24 24 24 24 31 31 31 6 7 7 3 8 8 4 11 11 5 31 31 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 31 34 35 34 35 35 31 32 33 32 33 33 24 25 26 25 26 26 24 27 28 27 28 28 23 29 30 29 30 30 20 21 21 118.7218 120.5598 120.7184 122.5342 118.64 118.7864 117.8435 116.6104 125.1041 119.4228 119.311 121.2645 120.9041 120.3777 118.7087 120.4606 120.245 119.2767 122.4716 119.7669 117.4732 115.0246 109.7651 108.7909 108.1702 109.559 105.0653 107.7558 112.0861 114.7856 105.557 106.9934 109.1183 110.7067 109.0793 109.5176 111.2847 108.6045 107.5816 111.5372 110.2537 109.2962 109.4595 109.5531 106.6151 111.1815 108.9615 108.6996 110.8013 109.6516 107.4465 110.6459 109.0843 108.9602 110.8542 109.581 107.6449 109.8204 110.6716 109.3151 110.6796 109.3182 106.977 117.6411 115.9806 111.8757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 31 31 3 3 5 5 4 4 9 9 3 3 3 16 16 16 3 3 3 12 12 12 31 31 31 34 34 34 35 35 35 22 22 34 34 35 35 31 31 31 32 32 32 33 33 33 23 23 32 32 33 33 20 20 20 25 25 25 26 26 26 21 21 21 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 31 31 31 31 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 8 3 8 5 10 5 10 4 11 4 11 5 31 5 31 12 16 12 16 6 9 6 9 20 21 20 21 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 4 21 4 21 4 21 24 27 28 24 27 28 24 27 28 4 20 4 20 4 20 23 29 30 23 29 30 23 29 30 22 29 30 22 29 30 22 29 -1.8656 -179.5528 178.2504 0.5632 -0.9919 -179.4512 178.8919 0.4325 3.8889 -168.8763 -178.4272 8.8077 -3.091 176.4458 168.9983 -11.4649 136.3595 -37.3149 -35.8175 150.5082 0.4066 179.2678 -179.1209 -0.2597 164.7243 -58.9658 -15.7477 120.5622 1.6972 -179.8287 -177.1827 1.2915 0.5169 122.755 -122.7884 174.3285 -63.4334 51.0232 92.7262 -151.5618 -26.3439 -81.2599 34.452 159.67 -56.5287 -178.9301 64.2635 66.2483 -56.1532 -172.9595 -176.2543 61.3443 -55.4621 -163.5206 58.4795 74.9932 -63.0066 -43.2485 178.7516 55.7878 177.9899 -64.7516 177.6163 -60.1816 57.0768 -65.504 56.6981 173.9566 162.6547 -58.5997 40.3682 179.1139 -76.2031 62.5426 54.016 176.5091 -65.9142 175.3471 -62.1597 55.4169 -66.2144 56.2787 173.8554 -53.3729 -175.8613 66.5554 -174.5328 62.9787 -54.6045 66.796 -55.6924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.390300 0.000000 2.447361 1.400713 0.000000 2.812710 2.413463 1.417210 0.000000 2.410752 2.760012 2.432618 1.399945 0.000000 1.386885 2.389474 2.810577 2.427436 1.390388 0.000000 1.083967 2.154155 3.425033 3.896654 3.396527 2.152742 0.000000 2.135334 1.085986 2.146247 3.397942 3.845967 3.368755 2.462043 0.000000 3.380376 3.841663 3.418882 2.159579 1.082339 2.133162 4.276248 4.927500 0.000000 2.148628 3.379133 3.895498 3.403209 2.141470 1.085007 2.487127 4.271030 2.440989 0.000000 3.834331 2.528874 1.569600 2.651515 3.905796 4.363951 4.674237 2.671156 4.799091 5.447181 0.000000 5.049896 3.873948 2.757530 3.324133 4.637887 5.349205 5.938578 4.086407 5.338116 6.396222 1.576082 0.000000 5.057294 4.093558 2.899480 3.026141 4.236621 5.100320 6.009693 4.531642 4.783645 6.080172 2.264006 1.090057 0.000000 5.886207 4.675154 3.476478 3.927041 5.308616 6.136877 6.800118 4.861733 5.924964 7.191133 2.204478 1.097898 1.772006 0.000000 5.528756 4.327977 3.465707 4.211125 5.437223 5.986384 6.301221 4.326960 6.189407 7.016470 2.191884 1.097954 1.787476 1.742848 0.000000 4.482676 3.099528 2.724616 4.004728 5.141375 5.333918 5.081746 2.685754 6.106329 6.390505 1.580216 2.697974 3.653642 2.983346 2.877803 0.000000 4.601741 3.267967 3.217522 4.587066 5.609208 5.613686 5.039357 2.592741 6.625951 6.630888 2.183432 3.097094 4.025147 3.576896 2.906128 1.100034 0.000000 5.543042 4.160439 3.604735 4.741241 5.985000 6.317433 6.169048 3.777926 6.882713 7.386859 2.235150 2.835021 3.896981 2.737530 2.931679 1.094580 1.747580 0.000000 4.257113 2.975637 2.890893 4.156370 5.139639 5.184578 4.755045 2.481700 6.120341 6.190632 2.267141 3.631888 4.498839 3.868552 3.938741 1.093015 1.762828 1.782265 0.000000 5.070633 4.856769 3.738932 2.450481 2.832222 4.216849 6.127714 5.825579 2.494286 4.833595 4.425862 4.302796 3.555083 4.553154 5.275143 5.902938 6.590118 6.340154 6.207693 0.000000 5.019419 4.304911 3.018310 2.436222 3.532120 4.696243 6.067973 5.015484 3.786562 5.586950 3.180570 3.364902 3.231792 3.223834 4.461548 4.289791 5.229278 4.506546 4.476763 2.419536 0.000000 6.481271 6.096402 4.836750 3.745294 4.335324 5.712454 7.551945 6.974710 3.998859 6.346215 5.116784 4.564030 3.753726 4.544333 5.488758 6.561695 7.280489 6.777063 7.006603 1.526386 2.883652 0.000000 6.443184 5.656984 4.292776 3.742499 4.840514 6.088984 7.504476 6.296186 4.939571 6.957041 4.059898 3.675129 3.453308 3.174642 4.697412 5.114916 6.041015 5.048239 5.483082 2.902389 1.523084 2.498360 0.000000 7.096732 6.540687 5.207210 4.301661 5.099169 6.464708 8.177009 7.324742 4.876715 7.179228 5.248021 4.745979 4.213641 4.392698 5.734407 6.476629 7.343736 6.498317 6.849757 2.518582 2.508248 1.526358 1.526931 0.000000 7.184051 6.952955 5.766229 4.566700 4.903916 6.265455 8.229243 7.883797 4.351592 6.754353 6.161165 5.602840 4.729726 5.608436 6.486127 7.629124 8.327679 7.868111 8.052803 2.147456 3.869908 1.093901 3.457568 2.170781 0.000000 6.624295 6.125353 4.842513 3.943509 4.677071 5.987475 7.683815 6.923587 4.497325 6.686508 4.897808 4.053455 3.139311 4.070095 4.846047 6.366718 6.979524 6.535012 6.965829 2.145336 3.297069 1.095589 2.784400 2.157509 1.765097 0.000000 7.116607 6.273449 4.962993 4.555762 5.651867 6.840670 8.145697 6.822872 5.773204 7.712552 4.606713 4.334670 4.319846 3.642214 5.311818 5.390769 6.393038 5.163966 5.656515 3.882933 2.146174 3.457377 1.093953 2.171990 4.305825 3.799142 0.000000 6.595020 5.675183 4.280169 3.950480 5.180598 6.374808 7.644654 6.212701 5.398676 7.306077 3.724543 2.965123 2.763142 2.343850 3.883236 4.781755 5.609056 4.614038 5.349369 3.323676 2.145181 2.788082 1.094758 2.156493 3.798388 2.627235 1.766708 0.000000 8.111194 7.494506 6.128867 5.301553 6.137586 7.505331 9.194315 8.230145 5.903238 8.223821 5.986132 5.263964 4.732015 4.773291 6.157998 7.161473 8.008190 7.053497 7.615623 3.471257 3.462551 2.168797 2.169403 1.093429 2.531596 2.478149 2.538277 2.473694 0.000000 7.303057 6.874504 5.624072 4.614986 5.220570 6.570195 8.360866 7.706620 4.867202 7.190547 5.857280 5.588268 5.109452 5.254075 6.626535 7.023653 7.950709 7.089793 7.245699 2.802381 2.796441 2.154686 2.155227 1.097569 2.470800 3.059476 2.467228 3.058164 1.760989 0.000000 4.220532 3.701247 2.438291 1.408140 2.447222 3.719785 5.304403 4.577914 2.691662 4.586648 3.020145 3.133179 2.643259 3.428597 4.166028 4.458191 5.185489 4.919061 4.759731 1.455931 1.464688 2.453801 2.470425 2.909358 3.389126 2.725435 3.404293 2.750303 3.894445 3.333800 0.000000 4.774215 3.838565 2.609305 2.579413 3.819605 4.756907 5.762134 4.362437 4.330232 5.738283 2.465016 2.942505 3.167629 2.761623 3.984609 3.318944 4.325002 3.498839 3.459444 3.358476 1.090430 3.876051 2.158402 3.457981 4.905610 4.112204 2.482581 2.461279 4.298391 3.790039 2.097258 0.000000 5.183596 4.670013 3.569447 2.840808 3.601862 4.728669 6.190218 5.432913 3.695752 5.499047 4.010180 4.420726 4.297575 4.284420 5.512142 4.973282 5.952603 5.235167 4.939539 2.695326 1.106008 3.296164 2.157860 2.790077 4.096558 3.980275 2.453372 3.057441 3.797211 2.626740 2.110190 1.761248 0.000000 5.251394 5.219492 4.237108 2.873392 2.906710 4.248797 6.266455 6.233200 2.302098 4.712294 5.107580 5.209772 4.565254 5.406089 6.224904 6.483212 7.236727 6.949129 6.622147 1.106131 2.722757 2.158047 3.328467 2.805509 2.447694 3.055666 4.122543 4.015413 3.807028 2.639614 2.124254 3.705022 2.527655 0.000000 4.876552 4.843559 3.894362 2.604962 2.647905 3.924768 5.881105 5.843353 2.213309 4.427744 4.717861 4.561915 3.686049 5.017959 5.405380 6.260399 6.798959 6.804679 6.614735 1.091768 3.354500 2.152982 3.883083 3.460336 2.480991 2.439940 4.910798 4.120935 4.295310 3.798441 2.079887 4.164426 3.683959 1.773429 0.000000 0.8695225 0.4785098 0.3426026 1 -587.018617057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 9.08D+01 3.84D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 7.54D+00 3.43D-01. 105 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.98D-01 6.99D-02. 105 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 2.00D-03 4.88D-03. 105 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.53D-05 2.89D-04. 105 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.03D-07 2.20D-05. 104 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 6.62D-10 2.10D-06. 32 vectors produced by pass 7 Test12= 2.27D-14 1.00D-09 XBig12= 3.74D-12 1.55D-07. 3 vectors produced by pass 8 Test12= 2.27D-14 1.00D-09 XBig12= 2.09D-14 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 769 with 108 vectors. Isotropic polarizability for W= 0.000000 198.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.388355 -0.381386 -0.351928 -0.326816 -0.276587 0.023076 0.039258 0.047457 0.047871 0.054119 1.246674 1.396957 1.351615 1.131307 1.518257 1.065398 0.151618 0.147204 0.123507 0.137753 5.842526915984D+02 PT184107.900S 2021-04-17T14:43:49.000 -10.28663 -10.28031 -10.27846 -10.27825 -10.27804 -10.27800 -10.26438 -10.24637 -10.24160 -6.84041 -1.04935 -0.95089 -0.90232 -0.86274 -0.84514 -0.83216 -0.80115 -0.76717 -0.74740 -0.73176 -0.68855 -0.68341 -0.64821 -0.62428 -0.57406 -0.56173 -0.55549 -0.54024 -0.53132 -0.52077 -0.51139 -0.50473 -0.50086 -0.49482 -0.48939 -0.47182 -0.46322 -0.45701 -0.45380 -0.44714 -0.43698 -0.42668 -0.41373 -0.40369 -0.40034 -0.38835 -0.38139 -0.35193 -0.32682 -0.27659 0.02308 0.03926 0.04746 0.04787 0.05412 0.06032 0.06150 0.06411 0.07034 0.07219 0.07980 0.08075 0.08380 0.09123 0.09348 0.09700 0.10089 0.10542 0.10632 0.11287 0.11858 0.12465 0.13163 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0.01444 -0.00577 -0.00728 0.01868 0.01663 0.00460 -0.48427 -0.94158 1.25211 2.07477 -0.00090 -0.00216 -0.00323 -0.00067 0.00141 -0.00132 0.00182 0.00098 -0.00083 -0.00085 -0.00166 -0.00137 -0.00092 -0.00113 -0.00106 -0.00283 0.00277 0.00220 -0.00105 -0.00314 0.00071 -0.00018 0.00051 -0.00025 0.00012 -0.00014 0.00324 0.00145 -0.00100 -0.00408 1 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 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 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 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 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88473 0.23565 0.22019 0.18685 0.75035 0.52761 0.50528 0.46124 0.45388 0.17783 0.25937 0.34352 0.18522 0.01468 0.06463 0.00445 0.00580 0.01129 0.00644 0.01594 0.01843 1.10447 0.88466 0.23653 0.22013 0.17667 0.75826 0.52819 0.50639 0.43840 0.46219 0.19380 0.26778 0.33378 -0.20215 -0.01901 -0.02822 0.05629 0.00495 0.01292 0.00744 0.01637 0.01982 1.10440 0.88477 0.24181 0.21236 0.18223 0.74863 0.55848 0.49674 0.45244 0.46590 0.20599 0.22876 0.33679 0.01116 -0.12103 -0.04040 -0.04359 0.00659 0.00961 0.00889 0.01402 0.01383 1.10456 0.88469 0.23531 0.20990 0.17555 0.76196 0.53270 0.49769 0.44193 0.40558 0.14134 0.11482 0.30834 0.33755 0.02643 -0.23947 0.07315 0.00857 0.01786 0.01251 0.03244 0.02712 1.10435 0.88470 0.23136 0.22350 0.18901 0.74908 0.51799 0.51084 0.46519 0.45470 0.18201 0.25941 0.37870 -0.11060 -0.12498 0.06565 0.00129 0.00471 0.00972 0.00707 0.01595 0.01748 1.10444 0.88468 0.23139 0.22495 0.18022 0.75812 0.52200 0.51257 0.44624 0.44362 0.26503 0.19538 0.31609 0.16517 0.10839 0.04064 -0.02120 0.00889 0.00640 0.01075 0.02043 0.01402 0.27245 0.49528 0.03290 -0.03993 0.00647 0.01127 0.00700 0.27393 0.48821 0.04542 -0.05343 0.00724 0.00992 0.00736 0.27354 0.48712 0.04521 -0.01835 0.00716 0.01070 0.00787 0.27271 0.49515 0.02679 -0.04830 0.01431 0.00456 0.00547 1.13283 0.85388 0.20766 0.06526 0.17907 0.65978 0.42895 0.15622 0.38013 0.39081 0.04841 0.09747 0.05300 0.08950 0.05218 -0.06790 0.02954 0.02703 0.03668 0.01466 0.02093 0.01888 1.10421 0.88489 0.21834 0.20955 0.22354 0.72564 0.51506 0.49924 0.52703 0.50202 0.37252 0.36685 0.35710 0.14381 -0.00777 0.01601 -0.01852 0.00617 0.00792 0.00587 0.00138 0.01004 0.27063 0.46487 0.05750 -0.01505 0.00818 0.00634 0.00964 0.26575 0.48159 0.06021 0.02446 0.00907 0.00904 0.00655 0.26580 0.48075 0.04965 -0.00826 0.00803 0.00959 0.00662 1.10421 0.88492 0.21714 0.21233 0.22147 0.72377 0.51133 0.50699 0.52305 0.51474 0.37329 0.37681 0.34421 0.18350 0.01552 -0.01648 -0.01641 0.00868 0.00710 0.00336 0.00832 0.00329 0.26345 0.48159 0.03531 0.00684 0.00578 0.01242 0.00645 0.26809 0.48075 0.05682 0.00362 0.01183 0.00653 0.00566 0.26980 0.47553 0.06186 0.00417 0.00711 0.00537 0.01122 1.10442 0.88491 0.21066 0.21006 0.20831 0.74099 0.50736 0.50773 0.50184 0.46388 0.28149 0.26149 0.25923 -0.13290 0.03035 -0.04411 0.03698 0.01119 0.01787 0.02104 0.00761 0.02273 1.10445 0.88489 0.21156 0.21423 0.20062 0.74353 0.50940 0.51227 0.48875 0.46269 0.26485 0.30836 0.25471 0.13044 0.05903 0.01175 0.04841 0.00879 0.02050 0.02274 0.00939 0.01940 1.10430 0.88500 0.21305 0.21389 0.21215 0.73496 0.51299 0.51355 0.50835 0.47559 0.28139 0.28707 0.28965 0.18840 0.07647 0.03428 -0.04397 0.00533 0.01605 0.01510 0.00515 0.01612 1.10430 0.88500 0.21160 0.21324 0.21491 0.73490 0.50871 0.51396 0.51497 0.47124 0.27462 0.26640 0.30068 0.00093 -0.03145 -0.05528 0.05816 0.00607 0.01476 0.01519 0.00619 0.01541 1.10431 0.88505 0.21452 0.21170 0.21178 0.73185 0.51367 0.50821 0.51257 0.48838 0.30723 0.28491 0.26243 0.13849 0.01866 -0.05068 -0.00762 0.00712 0.01487 0.01577 0.00461 0.01665 0.27321 0.48444 0.03860 -0.01309 0.00668 0.00774 0.00755 0.27292 0.48190 0.04595 0.01051 0.00759 0.00691 0.00682 0.27307 0.48491 0.04174 -0.02216 0.00650 0.00680 0.00867 0.27343 0.47627 0.07682 0.02739 0.00807 0.00720 0.00658 0.27362 0.48508 0.04166 -0.02089 0.00822 0.00736 0.00640 0.27299 0.48386 0.05270 0.02105 0.00754 0.00707 0.00659 1.09532 0.89599 0.28600 0.24452 0.26378 0.83875 0.64077 0.57057 0.60561 0.70341 0.47177 0.35340 0.41761 -0.40848 -0.11563 -0.20041 -0.09731 0.00548 0.00623 0.00873 0.00480 0.00841 0.27644 0.47605 0.03656 0.05866 0.00633 0.00798 0.00752 0.27289 0.47616 0.05541 -0.03554 0.00710 0.00627 0.00613 0.27327 0.47670 0.06878 -0.00483 0.00785 0.00622 0.00572 0.27538 0.47693 0.05083 -0.00711 0.00647 0.00667 0.00807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N H H H H -0.437750 0.020348 0.021648 -0.110541 -0.037131 -0.438190 0.214567 0.221365 0.186756 0.229318 0.125023 -0.670894 0.197898 0.143331 0.187814 -0.711142 0.188149 0.166699 0.164933 -0.113108 -0.490772 -0.544876 -0.244500 -0.394481 0.194879 0.167395 0.200490 0.124238 0.198548 0.148204 0.400682 0.130467 0.211580 0.166302 0.182752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 31 C C C C C C B C C C C C C C N -0.223183 0.241714 0.021648 -0.110541 0.149624 -0.208873 0.125023 -0.141850 -0.191362 0.235946 -0.148725 -0.182602 0.080228 -0.047729 0.400682 0.00000 220.351 12.643 216.236 2.996 -32.992 159.599 203.462 5.706 194.079 2.930 -20.412 160.240 -9.0324 -0.0003 0.0002 0.0003 3.9781 8.5304 39.2635 53.1009 80.8637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2484 53.0782 80.8521 90.2740 100.8492 125.3244 141.1771 183.3870 242.1946 254.2113 279.9020 294.9482 314.0139 342.0867 382.4364 410.4261 455.5663 463.4037 492.5399 517.0224 523.8165 565.5062 632.8712 684.2827 711.2372 761.0585 766.0661 793.0937 826.9186 830.6417 855.6592 864.8847 876.4382 889.6122 923.8459 939.0112 954.4080 979.6273 986.3584 1013.0661 1034.8993 1051.3240 1071.8293 1090.0514 1094.1980 1124.5511 1152.2312 1163.5648 1171.1810 1185.9718 1198.0772 1246.9009 1260.2582 1277.7752 1297.7925 1307.4541 1312.8936 1326.2657 1332.1679 1337.2948 1359.2556 1384.1717 1390.2048 1394.8833 1399.7820 1426.7638 1445.5758 1460.4693 1463.2409 1479.1991 1481.7066 1483.2933 1487.3783 1495.5890 1498.5531 1509.6890 1532.0859 1633.3676 1661.2464 2929.8775 2933.6757 3015.5775 3020.2572 3030.2988 3046.2794 3049.7288 3073.2640 3084.5671 3090.8183 3096.9200 3102.2759 3105.1788 3112.1802 3121.6025 3147.5293 3176.1133 3186.2847 3207.1980 3224.2649 2.8012 2.7376 2.6859 1.1742 2.8595 3.2212 1.1973 2.8204 2.8464 2.2503 2.8476 2.5812 3.6414 2.8296 2.2115 1.8742 2.6271 2.8390 2.9413 2.1502 3.6094 3.3142 3.4882 3.4642 1.3321 1.6171 3.3115 2.3606 1.3602 1.4833 2.4086 2.1806 1.5045 1.4284 2.1563 2.2844 3.0522 1.3996 1.3223 1.3169 3.0112 2.7433 1.8985 1.8118 1.6341 2.2118 2.3225 2.1616 1.7495 1.2785 1.1661 2.5336 1.7866 2.1822 1.2619 1.6741 1.2750 1.3532 3.0954 1.5523 1.3035 1.8295 1.5237 1.4429 1.4784 1.5999 1.0521 1.0587 1.0754 1.0931 1.1059 2.1541 1.0867 1.1200 1.0918 1.1749 2.1773 5.8004 5.5763 1.0723 1.0731 1.0440 1.0421 1.0666 1.0620 1.0614 1.0943 1.0885 1.0954 1.1032 1.1040 1.0906 1.0891 1.1021 1.0978 1.0867 1.0896 1.0962 1.0931 0.0025 0.0045 0.0103 0.0056 0.0171 0.0298 0.0141 0.0559 0.0984 0.0857 0.1314 0.1323 0.2116 0.1951 0.1906 0.1860 0.3212 0.3592 0.4204 0.3386 0.5835 0.6245 0.8232 0.9557 0.3970 0.5519 1.1450 0.8748 0.5480 0.6030 1.0390 0.9610 0.6809 0.6660 1.0843 1.1868 1.6381 0.7913 0.7579 0.7963 1.9002 1.7865 1.2850 1.2684 1.1527 1.6480 1.8167 1.7243 1.4139 1.0595 0.9862 2.3208 1.6718 2.0992 1.2523 1.6861 1.2948 1.4024 3.2366 1.6356 1.4190 2.0651 1.7350 1.6541 1.7068 1.9189 1.2953 1.3305 1.3566 1.4092 1.4305 2.7923 1.4165 1.4760 1.4446 1.5777 3.0112 9.1175 9.0671 5.4235 5.4415 5.5935 5.6007 5.7705 5.8064 5.8162 6.0897 6.1021 6.1653 6.2340 6.2599 6.1959 6.2149 6.3277 6.4078 6.4588 6.5173 6.6436 6.6950 1.2484 0.3458 0.4978 0.7681 0.8155 0.6582 0.9516 0.6389 0.9036 2.1802 2.3618 0.1112 0.4116 1.6196 2.1163 5.3002 6.6883 0.7228 5.9038 1.4180 7.5796 5.4989 1.4612 5.5297 4.1856 46.2370 9.6769 30.5301 3.2177 0.8487 4.9688 5.0672 7.6394 7.1727 30.8863 9.9248 26.7289 4.3916 0.7385 0.1506 50.4189 15.2992 8.0303 16.5985 13.5511 18.0497 38.9612 28.5676 1.5454 4.5486 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Gaussian 16 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999996 AuxInfo=1/0/N:12,16,24,1,6,22,23,2,5,20,21,3,4,11,31/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHBCHHHCHHHCCCCCHHHHHHNHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s12;s11;s16;s16;s16;;;s20;s21;s22s23;s22;s22;s23;s23;s24;s24;s4s20s21;s21;s21;s20;s20;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;3.8924,2.5334,-.9473;3.3251,2.938,-1.7855;4.6222,3.2901,-.6307;4.4947,1.6811,-1.2883;3.7728,1.3591,1.4788;3.9052,.3029,1.2013;4.7834,1.7522,1.6282;3.2382,1.3744,2.432;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3436;1.0412,6.8974,-3.001;2.2848,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;2.6457,4.4311,.9243;1.4357,5.7106,.9;-.105,5.871,-1.0974;.1291,4.674,-2.3848; NProcShared=64 Mem=60GB OldChk=Pip_Me.chk Chk=Pip_Me_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Pip_Me_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pip_Me_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 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 6 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 6 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 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.390300 0.000000 2.447361 1.400713 0.000000 2.812710 2.413463 1.417210 0.000000 2.410752 2.760012 2.432618 1.399945 0.000000 1.386885 2.389474 2.810577 2.427436 1.390388 0.000000 1.083967 2.154155 3.425033 3.896654 3.396527 2.152742 0.000000 2.135334 1.085986 2.146247 3.397942 3.845967 3.368755 2.462043 0.000000 3.380376 3.841663 3.418882 2.159579 1.082339 2.133162 4.276248 4.927500 0.000000 2.148628 3.379133 3.895498 3.403209 2.141470 1.085007 2.487127 4.271030 2.440989 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88473 0.23565 0.22019 0.18685 0.75035 0.52761 0.50528 0.46124 0.45388 0.17783 0.25937 0.34352 0.18522 0.01468 0.06463 0.00445 0.00580 0.01129 0.00644 0.01594 0.01843 1.10447 0.88466 0.23653 0.22013 0.17667 0.75826 0.52819 0.50639 0.43840 0.46219 0.19380 0.26778 0.33378 -0.20215 -0.01901 -0.02822 0.05629 0.00495 0.01292 0.00744 0.01637 0.01982 1.10440 0.88477 0.24181 0.21236 0.18223 0.74863 0.55848 0.49674 0.45244 0.46590 0.20599 0.22876 0.33679 0.01116 -0.12103 -0.04040 -0.04359 0.00659 0.00961 0.00889 0.01402 0.01383 1.10456 0.88469 0.23531 0.20990 0.17555 0.76196 0.53270 0.49769 0.44193 0.40558 0.14134 0.11482 0.30834 0.33755 0.02643 -0.23947 0.07315 0.00857 0.01786 0.01251 0.03244 0.02712 1.10435 0.88470 0.23136 0.22350 0.18901 0.74908 0.51799 0.51084 0.46519 0.45470 0.18201 0.25941 0.37870 -0.11060 -0.12498 0.06565 0.00129 0.00471 0.00972 0.00707 0.01595 0.01748 1.10444 0.88468 0.23139 0.22495 0.18022 0.75812 0.52200 0.51257 0.44624 0.44362 0.26503 0.19538 0.31609 0.16517 0.10839 0.04064 -0.02120 0.00889 0.00640 0.01075 0.02043 0.01402 0.27245 0.49528 0.03290 -0.03993 0.00647 0.01127 0.00700 0.27393 0.48821 0.04542 -0.05343 0.00724 0.00992 0.00736 0.27354 0.48712 0.04521 -0.01835 0.00716 0.01070 0.00787 0.27271 0.49515 0.02679 -0.04830 0.01431 0.00456 0.00547 1.13283 0.85388 0.20766 0.06526 0.17907 0.65978 0.42895 0.15622 0.38013 0.39081 0.04841 0.09747 0.05300 0.08950 0.05218 -0.06790 0.02954 0.02703 0.03668 0.01466 0.02093 0.01888 1.10421 0.88489 0.21834 0.20955 0.22354 0.72564 0.51506 0.49924 0.52703 0.50202 0.37252 0.36685 0.35710 0.14381 -0.00777 0.01601 -0.01852 0.00617 0.00792 0.00587 0.00138 0.01004 0.27063 0.46487 0.05750 -0.01505 0.00818 0.00634 0.00964 0.26575 0.48159 0.06021 0.02446 0.00907 0.00904 0.00655 0.26580 0.48075 0.04965 -0.00826 0.00803 0.00959 0.00662 1.10421 0.88492 0.21714 0.21233 0.22147 0.72377 0.51133 0.50699 0.52305 0.51474 0.37329 0.37681 0.34421 0.18350 0.01552 -0.01648 -0.01641 0.00868 0.00710 0.00336 0.00832 0.00329 0.26345 0.48159 0.03531 0.00684 0.00578 0.01242 0.00645 0.26809 0.48075 0.05682 0.00362 0.01183 0.00653 0.00566 0.26980 0.47553 0.06186 0.00417 0.00711 0.00537 0.01122 1.10442 0.88491 0.21066 0.21006 0.20831 0.74099 0.50736 0.50773 0.50184 0.46388 0.28149 0.26149 0.25923 -0.13290 0.03035 -0.04411 0.03698 0.01119 0.01787 0.02104 0.00761 0.02273 1.10445 0.88489 0.21156 0.21423 0.20062 0.74353 0.50940 0.51227 0.48875 0.46269 0.26485 0.30836 0.25471 0.13044 0.05903 0.01175 0.04841 0.00879 0.02050 0.02274 0.00939 0.01940 1.10430 0.88500 0.21305 0.21389 0.21215 0.73496 0.51299 0.51355 0.50835 0.47559 0.28139 0.28707 0.28965 0.18840 0.07647 0.03428 -0.04397 0.00533 0.01605 0.01510 0.00515 0.01612 1.10430 0.88500 0.21160 0.21324 0.21491 0.73490 0.50871 0.51396 0.51497 0.47124 0.27462 0.26640 0.30068 0.00093 -0.03145 -0.05528 0.05816 0.00607 0.01476 0.01519 0.00619 0.01541 1.10431 0.88505 0.21452 0.21170 0.21178 0.73185 0.51367 0.50821 0.51257 0.48838 0.30723 0.28491 0.26243 0.13849 0.01866 -0.05068 -0.00762 0.00712 0.01487 0.01577 0.00461 0.01665 0.27321 0.48444 0.03860 -0.01309 0.00668 0.00774 0.00755 0.27292 0.48190 0.04595 0.01051 0.00759 0.00691 0.00682 0.27307 0.48491 0.04174 -0.02216 0.00650 0.00680 0.00867 0.27343 0.47627 0.07682 0.02739 0.00807 0.00720 0.00658 0.27362 0.48508 0.04166 -0.02089 0.00822 0.00736 0.00640 0.27299 0.48386 0.05270 0.02105 0.00754 0.00707 0.00659 1.09532 0.89599 0.28600 0.24452 0.26378 0.83875 0.64077 0.57057 0.60561 0.70341 0.47177 0.35340 0.41761 -0.40848 -0.11563 -0.20041 -0.09731 0.00548 0.00623 0.00873 0.00480 0.00841 0.27644 0.47605 0.03656 0.05866 0.00633 0.00798 0.00752 0.27289 0.47616 0.05541 -0.03554 0.00710 0.00627 0.00613 0.27327 0.47670 0.06878 -0.00483 0.00785 0.00622 0.00572 0.27538 0.47693 0.05083 -0.00711 0.00647 0.00667 0.00807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C H H H C H H H C C C C C H H H H H H N H H H H -0.437750 0.020348 0.021648 -0.110541 -0.037131 -0.438190 0.214567 0.221365 0.186756 0.229318 0.125023 -0.670894 0.197898 0.143331 0.187814 -0.711142 0.188149 0.166699 0.164933 -0.113108 -0.490772 -0.544876 -0.244500 -0.394481 0.194879 0.167395 0.200490 0.124238 0.198548 0.148204 0.400682 0.130467 0.211580 0.166302 0.182752 -0.00000 alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.388355 -0.381386 -0.351928 -0.326816 -0.276587 0.023076 0.039258 0.047457 0.047871 0.054119 1.246674 1.396957 1.351615 1.131307 1.518257 1.065398 0.151618 0.147204 0.123507 0.137753 5.842526918470D+02 0.0098 1.6068 -0.3179 1.6380 -89.8889 -76.6332 -94.8586 2.9434 1.5283 -4.3295 -2.7620 10.4937 -7.7317 2.9434 1.5283 -4.3295 -444.9081 -883.3989 74.6305 -118.7695 -316.3962 29.0450 -150.2396 -328.8504 3.8210 7.0529 -3047.4654 -8841.3990 -819.0509 -1713.6625 123.1882 -1545.1811 590.6458 110.0474 702.4261 -1992.4314 -667.1572 -1675.9147 256.9229 54.1518 -578.3550 GINC-IRENE3497 ZOUBRITL 2021-04-17T00:00:00.000 0 Pip_Me_NBO 0 1 Version=ES64L-G16RevC.01 HF=-587.0186171 RMSD=1.626e-09 Dipole=0.0038427,0.6321588,-0.1250571 Quadrupole=-2.0534673,7.8017996,-5.7483323,2.1883757,1.1362675,-3.2188778 PG=C01 [X(C13H20B1N1)] 0 -0.6200779905 0.9571215493 0.6818603056 0 0.7575215888 1.0909504193 0.8131697592 0 1.459358459 2.1912883706 0.3045661869 0 0.7102064341 3.2360717946 -0.2918266075 0 -0.6786003143 3.1055249671 -0.4102306844 0 -1.3314921417 1.9701175873 0.0564176814 0 -1.127255583 0.0782774281 1.0631581744 0 1.3142228956 0.2935902311 1.2965607678 0 -1.2672096521 3.898934072 -0.8523820301 0 -2.4085322347 1.8953563565 -0.0514522302 0 3.0249232664 2.0800385223 0.2880069521 0 3.8924235219 2.5334075128 -0.947279974 0 3.3250850247 2.9380222788 -1.7855146446 0 4.622221385 3.2900998977 -0.6307483459 0 4.4947315953 1.6811138546 -1.2883431315 0 3.7728418748 1.3590795982 1.4787703572 0 3.9051980051 0.3028677125 1.2013290926 0 4.7833989663 1.752198836 1.6282234742 0 3.2381655975 1.3743995029 2.4319589684 0 0.6537765855 5.2794884564 -1.6431680149 0 2.1335778047 5.1330727458 0.2654712366 0 1.6150119421 6.2316012687 -2.3498244413 0 3.1368557227 6.0840408013 -0.373964563 0 2.4365382878 7.0331421156 -1.3436457968 0 1.0412110922 6.8974089907 -3.0010320569 0 2.2847514362 5.6448079578 -2.9881324121 0 3.652508128 6.642088883 0.4130660724 0 3.8887609721 5.4983246761 -0.912545744 0 3.1646762073 7.6667718193 -1.8573727801 0 1.7710620497 7.7007128831 -0.7813759419 0 1.3770187917 4.3904798745 -0.7452145024 0 2.645737471 4.4311411676 0.9242742498 0 1.4356684399 5.7106474009 0.8999661791 0 -0.1050450993 5.870985579 -1.0974152573 0 0.1291087204 4.6739755685 -2.3848119588