Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 57 58 309 (5D, 7F) def2SVP 93 93 C1[X(C10H17B2N4)] C1[X(C10H17B2N4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 197.75579999999994 0 2 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:-.0912,-.6375,-1.3729;-.1517,-1.3381,1.0534;.4919,-1.0448,-.161;2.7304,-.8888,-1.2792;2.6787,-1.4552,.9932;4.1144,-.9153,-1.2876;2.1069,-.649,-2.1438;4.0615,-1.4967,1.0481;2.0151,-1.6481,1.8398;4.7916,-1.2205,-.1075;4.6507,-.6944,-2.2105;4.5553,-1.7392,1.989;5.883,-1.2423,-.0882;2.0431,-1.1537,-.1536;1.1101,3.0403,.6998;.5143,4.1519,-.0031;-.1277,4.7297,.679;1.2969,4.828,-.3806;-.1112,3.8365,-.8696;.1179,2.1843,1.3074;.6028,1.3731,1.8718;-.5009,2.7603,2.0121;-.5658,1.713,.5653;2.0383,2.3068,-.1225;2.805,2.9845,-.5293;2.5568,1.545,.4831;1.5494,1.7885,-.9806;-1.4512,-1.1728,1.0241;-2.0317,-1.3757,1.9371;-1.3932,-.4974,-1.3206;-1.9284,-.1767,-2.2275;-2.1616,-.7358,-.1381;-3.3309,-.5787,-.1221; /usr/local/CompChem/Gaussian/g16/g16 Output=10_adduct_TMA.log chk=10_adduct_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 10 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 30 30 32 3 30 3 28 14 6 7 14 8 9 14 10 11 27 10 12 13 26 16 20 24 17 18 19 21 22 23 25 26 27 29 32 31 32 33 1.4053 1.3106 1.4053 1.3103 1.555 1.3843 1.0926 1.3451 1.3845 1.0928 1.3454 1.3944 1.09 2.7577 1.3945 1.09 1.0918 2.8199 1.4439 1.4444 1.4407 1.1005 1.101 1.1142 1.1008 1.1006 1.1137 1.1012 1.1028 1.1153 1.1008 1.4305 1.1008 1.4301 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 2 6 6 7 8 8 9 4 4 10 4 5 5 10 6 6 8 3 3 3 4 4 5 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 14 7 2 2 29 1 1 31 28 28 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 26 27 28 28 28 30 30 30 32 32 32 30 28 2 14 14 7 14 14 9 14 14 10 11 11 27 10 12 12 8 13 13 4 5 26 5 26 26 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 24 24 29 32 32 31 32 32 30 33 33 114.1263 114.1141 128.0011 115.9943 115.989 124.7432 120.807 114.4458 124.7896 120.819 114.3901 118.9832 119.5521 121.4641 88.5988 118.9541 119.5623 121.4832 119.3689 120.3198 120.3112 119.4674 119.4031 96.6476 121.067 84.6857 86.3259 112.1801 112.3251 112.396 110.0691 110.2641 113.1018 107.7425 107.6467 107.8309 110.4728 110.2136 113.0926 107.763 107.4657 107.6339 110.2513 109.9451 113.1628 107.4981 107.8781 107.9116 116.8403 130.2914 118.7637 123.314 117.9221 118.766 123.2969 117.9366 117.1195 121.4519 121.4286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 3 3 28 28 3 3 1 1 1 2 2 2 7 7 14 14 6 14 6 6 6 7 7 7 9 9 14 14 8 8 8 9 9 9 4 4 11 11 4 5 5 12 12 3 4 5 20 20 20 24 24 24 16 16 16 24 24 24 16 16 16 20 20 20 15 25 27 15 25 26 2 2 29 29 1 1 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 8 8 8 8 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 28 28 28 28 30 30 30 30 3 3 30 30 3 3 28 28 14 14 14 14 14 14 6 6 6 6 7 7 14 14 14 14 14 14 8 8 8 8 14 14 14 14 14 14 10 10 10 10 27 10 10 10 10 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 26 26 26 27 27 27 32 32 32 32 32 32 32 32 2 14 31 32 1 14 29 32 4 5 26 4 5 26 10 11 10 11 27 27 3 5 26 3 5 26 10 12 10 12 3 4 26 3 4 26 8 13 8 13 24 6 13 6 13 24 24 24 17 18 19 17 18 19 21 22 23 21 22 23 25 26 27 25 26 27 14 14 14 7 7 7 30 33 30 33 28 33 28 33 1.5313 -176.9629 179.7636 0.0124 -1.6109 176.8834 -179.6612 0.1476 -1.3499 175.8061 86.286 179.9702 -2.8739 -92.394 179.1607 -0.5859 -0.0698 -179.8164 -106.6648 72.6092 176.9212 -0.1862 82.2763 -2.3842 -179.4916 -97.0291 -179.5745 0.1819 -0.008 179.7484 -176.8834 0.2258 -81.3189 2.7258 179.835 98.2902 0.2809 -179.6673 -179.9775 0.0743 13.6101 -0.243 179.7052 -179.9945 -0.0464 -49.7834 69.331 -168.98 56.5179 175.2508 -63.9281 -175.7329 -56.9999 63.8212 -177.513 -58.5341 61.992 54.7755 173.7543 -65.7196 55.0 173.3476 -65.9144 -177.3653 -59.0176 61.7203 114.2648 -125.7025 -9.5871 -143.8917 93.8597 -22.0072 1.1458 -178.8542 -179.0439 0.9561 -1.2357 178.7643 179.0112 -0.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 325 A 309 A 519 325 1041.4137913113 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 25 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00170 0.00212 0.00575 0.00724 0.00930 0.01111 0.01215 0.01291 0.01734 0.02114 0.02160 0.02185 0.02206 0.02231 0.02238 0.02328 0.02363 0.02383 0.02546 0.02585 0.02639 0.02831 0.03036 0.03171 0.04696 0.05540 0.06400 0.07088 0.07225 0.07552 0.07580 0.07667 0.08258 0.12114 0.12812 0.14231 0.15550 0.15999 0.16000 0.16000 0.16001 0.16001 0.16001 0.16004 0.16007 0.16048 0.16065 0.16088 0.16405 0.17879 0.18812 0.20108 0.21365 0.21739 0.21767 0.22063 0.23230 0.25141 0.25734 0.26116 0.27635 0.29966 0.30238 0.32159 0.32445 0.32712 0.33565 0.33574 0.33592 0.33620 0.33624 0.33687 0.34057 0.34326 0.34552 0.34608 0.34816 0.34818 0.39068 0.39334 0.40325 0.40435 0.42474 0.43141 0.43502 0.44546 0.47060 0.48848 0.51787 0.54616 0.61005 0.64848 -8.07562958e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.67650 2.48569 2.67708 2.48438 2.94681 2.61591 2.06621 2.54376 2.61630 2.06632 2.54422 2.63532 2.05996 5.18193 2.63566 2.05996 2.06328 5.36076 2.72792 2.73142 2.72441 2.08021 2.08095 2.10581 2.08019 2.08009 2.10289 2.08109 2.08373 2.10672 2.08989 2.94174 2.08976 2.94101 2.28833 2.00582 2.00559 2.29345 1.99393 1.99552 2.18632 2.10982 1.98693 2.18606 2.10975 1.98736 2.07791 2.08589 2.11938 1.52219 2.07763 2.08599 2.11955 2.08124 2.10112 2.10082 2.08622 2.08599 1.76353 2.10999 1.42461 1.48723 1.95618 1.95880 1.95746 1.92103 1.92463 1.97443 1.88030 1.87845 1.88192 1.92881 1.92333 1.97405 1.87949 1.87298 1.88182 1.92422 1.91929 1.97393 1.87587 1.88444 1.88294 2.01885 2.28068 2.02469 2.13594 2.12255 2.02442 2.13544 2.12333 1.98976 2.14672 2.14669 0.02661 -3.08750 3.13885 -0.00339 -0.02509 3.08900 -3.13980 0.00051 -0.04260 3.05170 1.46814 3.12161 -0.06727 -1.65083 3.12262 -0.01346 -0.00233 -3.13841 -1.81121 1.31477 3.08953 -0.00411 1.37918 -0.03721 -3.13085 -1.74757 -3.13829 -0.00013 -0.00246 3.13569 -3.08710 0.00654 -1.34196 0.04934 -3.14020 1.79448 0.00623 -3.13471 -3.14098 0.00126 0.21061 -0.00390 3.13704 3.14120 -0.00104 -0.77389 1.29629 -2.85380 0.99130 3.06346 -1.11071 -3.07078 -0.99863 1.11039 -3.09885 -1.02365 1.08406 0.96252 3.03772 -1.13776 0.95711 3.02249 -1.15452 -3.10566 -1.04028 1.06590 1.89822 -2.29000 -0.26193 -2.42338 1.72579 -0.29668 0.01675 -3.12944 -3.12619 0.01080 -0.01514 3.13105 3.12577 -0.01123 0.00001 -0.00001 0.00001 -0.00001 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 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 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-0.00012 -0.00010 2.67652 2.48566 2.67710 2.48435 2.94683 2.61592 2.06621 2.54375 2.61632 2.06632 2.54419 2.63532 2.05996 5.18171 2.63565 2.05996 2.06329 5.36097 2.72793 2.73141 2.72438 2.08021 2.08095 2.10580 2.08019 2.08009 2.10289 2.08109 2.08373 2.10673 2.08992 2.94176 2.08979 2.94101 2.28836 2.00580 2.00556 2.29347 1.99392 1.99552 2.18632 2.10982 1.98693 2.18602 2.10975 1.98740 2.07790 2.08590 2.11937 1.52207 2.07762 2.08600 2.11955 2.08125 2.10112 2.10082 2.08621 2.08599 1.76365 2.11000 1.42470 1.48703 1.95618 1.95882 1.95748 1.92102 1.92462 1.97443 1.88030 1.87845 1.88193 1.92881 1.92334 1.97405 1.87950 1.87299 1.88181 1.92423 1.91929 1.97396 1.87586 1.88443 1.88293 2.01865 2.28098 2.02472 2.13596 2.12250 2.02444 2.13545 2.12329 1.98976 2.14672 2.14670 0.02676 -3.08740 3.13888 -0.00344 -0.02523 3.08891 -3.13984 0.00054 -0.04268 3.05164 1.46824 3.12149 -0.06737 -1.65077 3.12254 -0.01354 -0.00235 -3.13843 -1.81111 1.31481 3.08959 -0.00407 1.37904 -0.03710 -3.13075 -1.74765 -3.13832 -0.00017 -0.00247 3.13568 -3.08714 0.00652 -1.34197 0.04933 -3.14020 1.79450 0.00622 -3.13472 -3.14100 0.00125 0.21042 -0.00387 3.13707 3.14123 -0.00102 -0.77402 1.29616 -2.85390 0.99128 3.06344 -1.11072 -3.07075 -0.99860 1.11043 -3.09901 -1.02380 1.08389 0.96231 3.03752 -1.13797 0.95696 3.02233 -1.15467 -3.10577 -1.04040 1.06578 1.89820 -2.29003 -0.26198 -2.42326 1.72591 -0.29654 0.01680 -3.12940 -3.12607 0.01091 -0.01518 3.13103 3.12565 -0.01133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000609 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.417847e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 10 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 30 30 32 3 30 3 28 14 6 7 14 8 9 14 10 11 27 10 12 13 26 16 20 24 17 18 19 21 22 23 25 26 27 29 32 31 32 33 1.4163 1.3154 1.4166 1.3147 1.5594 1.3843 1.0934 1.3461 1.3845 1.0935 1.3463 1.3946 1.0901 2.7422 1.3947 1.0901 1.0918 2.8368 1.4436 1.4454 1.4417 1.1008 1.1012 1.1143 1.1008 1.1007 1.1128 1.1013 1.1027 1.1148 1.1059 1.5567 1.1059 1.5563 1.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 2 6 6 7 8 8 9 4 4 10 4 5 5 10 6 6 8 3 3 3 4 4 5 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 14 7 2 2 29 1 1 31 28 28 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 26 27 28 28 28 30 30 30 32 32 32 30 28 2 14 14 7 14 14 9 14 14 10 11 11 27 10 12 12 8 13 13 4 5 26 5 26 26 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 24 24 29 32 32 31 32 32 30 33 33 114.9247 114.9116 131.4052 114.2437 114.3349 125.267 120.884 113.8429 125.2522 120.8796 113.8674 119.0552 119.5127 121.4314 87.2152 119.0397 119.5185 121.4415 119.2464 120.3856 120.368 119.5317 119.5183 101.0428 120.8935 81.6242 85.2118 112.0808 112.2307 112.1541 110.0669 110.273 113.1264 107.7334 107.6273 107.8261 110.5125 110.1989 113.1049 107.6869 107.3139 107.8204 110.2497 109.9672 113.0976 107.4797 107.9706 107.8846 115.6715 130.6732 116.0063 122.3805 121.6132 115.9905 122.3518 121.6577 114.0051 122.9978 122.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 3 3 28 28 3 3 1 1 1 2 2 2 7 7 14 14 6 14 6 6 6 7 7 7 9 9 14 14 8 8 8 9 9 9 4 4 11 11 4 5 5 12 12 3 4 5 20 20 20 24 24 24 16 16 16 24 24 24 16 16 16 20 20 20 15 25 27 15 25 26 2 2 29 29 1 1 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 8 8 8 8 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 28 28 28 28 30 30 30 3 3 30 30 3 3 28 28 14 14 14 14 14 14 6 6 6 6 7 7 14 14 14 14 14 14 8 8 8 8 14 14 14 14 14 14 10 10 10 10 27 10 10 10 10 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 26 26 26 27 27 27 32 32 32 32 32 32 32 2 14 31 32 1 14 29 32 4 5 26 4 5 26 10 11 10 11 27 27 3 5 26 3 5 26 10 12 10 12 3 4 26 3 4 26 8 13 8 13 24 6 13 6 13 24 24 24 17 18 19 17 18 19 21 22 23 21 22 23 25 26 27 25 26 27 14 14 14 7 7 7 30 33 30 33 28 33 28 1.5246 -176.9009 179.8428 -0.1945 -1.4377 176.9867 -179.8974 0.0292 -2.4408 174.8497 84.1184 178.8553 -3.8543 -94.5856 178.9132 -0.7709 -0.1335 -179.8177 -103.7749 75.3307 177.0171 -0.2352 79.021 -2.132 -179.3843 -100.1281 -179.8105 -0.0076 -0.141 179.662 -176.8777 0.375 -76.8888 2.8272 -179.9201 102.816 0.357 -179.6057 -179.9651 0.0722 12.0672 -0.2234 179.7393 179.9776 -0.0597 -44.3405 74.272 -163.5108 56.7974 175.5231 -63.6387 -175.943 -57.2172 63.6209 -177.5512 -58.651 62.112 55.1481 174.0483 -65.1887 54.8383 173.1758 -66.1491 -177.9413 -59.6037 61.0713 108.7602 -131.2075 -15.0073 -138.8496 98.8807 -16.9983 0.9599 -179.3034 -179.1176 0.6191 -0.8675 179.3958 179.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0247175765 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 0 197.75579999999994 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5.953652 3.380678 2.101427 3.353049 3.636886 4.183430 3.751721 1.100788 0.000000 4.785174 4.151451 4.395300 5.731073 5.162661 6.577379 5.863396 6.072695 4.863004 6.729787 7.336302 6.506641 7.587442 4.979720 2.097500 2.650794 2.408362 3.639017 3.097364 1.100736 1.777527 0.000000 3.045154 3.067137 2.931874 4.422292 4.355900 5.492323 4.347015 5.436191 4.236527 5.935158 6.207003 6.117325 6.909064 3.767030 2.142401 2.726816 3.053472 3.749638 2.599898 1.112801 1.783023 1.788762 0.000000 3.908264 4.522224 3.769531 3.430461 3.949444 3.911216 3.570308 4.383387 4.419389 4.363717 4.385907 5.126264 5.099707 3.460262 1.441698 2.395227 3.347269 2.640971 2.739460 2.395686 2.629095 3.347650 2.750963 0.000000 4.785740 5.593530 4.759802 3.966903 4.724110 4.152305 4.074875 4.897004 5.311850 4.623873 4.394467 5.606261 5.173984 4.274025 2.095308 2.622045 3.619899 2.385134 3.051463 3.351290 3.637668 4.177574 3.757733 1.101267 0.000000 3.986049 4.148518 3.489080 2.957514 3.036841 3.273967 3.428434 3.345462 3.557233 3.453902 3.929165 4.035872 4.199677 2.836790 2.092859 3.346651 4.170399 3.620085 3.766876 2.654689 2.408005 3.631125 3.125266 1.102660 1.777114 0.000000 3.018381 4.203857 3.207128 2.902343 3.939150 3.653607 2.742158 4.541178 4.471704 4.417119 4.060310 5.437504 5.255621 3.093953 2.140650 2.758722 3.769430 3.111624 2.636906 2.718801 3.026303 3.747601 2.605157 1.114831 1.792544 1.792689 0.000000 2.910196 1.314676 2.303095 4.807153 4.121861 6.047913 4.825206 5.503807 3.547199 6.343628 6.946311 6.078291 7.415014 3.694835 5.050643 5.839030 6.089403 6.837905 5.580295 3.789029 3.485995 4.173291 3.113888 5.223848 6.315069 5.068343 4.831221 0.000000 4.015831 2.055832 3.306833 5.761050 4.732404 6.931084 5.873289 6.078785 3.951642 7.069284 7.881753 6.494456 8.108966 4.556689 5.676390 6.477796 6.573610 7.513748 6.312407 4.302400 3.926240 4.451144 3.786753 6.020450 7.121492 5.808984 5.759012 1.105922 0.000000 1.315368 2.910687 2.303575 4.122029 4.804509 5.501840 3.548993 6.044006 4.823295 6.339865 6.076694 6.941448 7.410497 3.694457 4.871466 5.240958 5.771809 6.087237 4.559262 4.135194 4.322113 4.809326 3.090663 4.695482 5.603000 4.934286 3.831221 2.610870 3.640915 0.000000 2.056207 4.016244 3.306998 4.731021 5.757290 6.074194 3.952494 6.924953 5.870872 7.062554 6.489844 7.874479 8.100879 4.555515 5.392842 5.501375 6.046972 6.271263 4.644588 4.832629 5.190395 5.468248 3.753225 5.195245 5.977464 5.601135 4.227414 3.641168 4.609266 1.105855 0.000000 2.518571 2.518674 2.745232 5.103369 5.101035 6.461509 4.778728 6.459675 4.775447 7.051788 7.196388 7.193340 8.142365 4.303485 5.229600 5.675915 5.954098 6.669179 5.136252 4.125129 4.210879 4.518542 3.138515 5.392801 6.415280 5.524053 4.761944 1.556702 2.334788 1.556313 2.334866 0.000000 3.612138 3.612055 3.956121 6.287820 6.284757 7.653585 5.895811 7.651035 5.891258 8.261007 8.358248 8.353955 9.351103 5.514057 6.017779 6.264257 6.387084 7.289283 5.652207 4.880217 5.098273 5.058504 3.889196 6.352002 7.348861 6.582044 5.732949 2.437811 2.796883 2.437443 2.797184 1.210935 0.000000 C10H17B2N4(2) C1 1 C1 1 C1 1 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:.7573,-1.3473,1.4171;.6153,-1.9125,-1.0983;.1494,-1.4039,.1391;-1.8257,-.2689,1.1991;-1.9034,-.6662,-1.1078;-3.0586,.3596,1.1651;-1.2094,-.4021,2.0925;-3.1374,-.046,-1.2056;-1.3511,-1.1077,-1.9418;-3.7251,.4777,-.0542;-3.4853,.7553,2.0868;-3.6268,.026,-2.177;-4.6956,.975,-.1072;-1.2714,-.7644,.077;1.3692,2.5958,-.4815;2.4145,3.2564,.2635;3.2646,3.4828,-.3981;2.0463,4.2093,.6746;2.8004,2.6454,1.1118;1.8396,1.3904,-1.1256;1.0351,.9319,-1.7207;2.6699,1.6241,-1.8095;2.198,.6217,-.4052;.1936,2.361,.3193;-.1587,3.3045,.7649;-.6204,1.969,-.3128;.3658,1.6333,1.1461;1.8367,-2.3983,-1.0728;2.2194,-2.7987,-2.0301;1.9816,-1.8254,1.4703;2.4741,-1.7873,2.4597;2.7015,-2.4121,.2215;3.8318,-2.8455,.2548; 0.5675198 0.4411308 0.3126159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.7582 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 N N B C C C H C H C H H H N N C H H H C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.01095 -0.01046 0.03030 0.00934 0.00940 -0.00717 -0.00072 -0.00716 -0.00072 0.00947 0.00034 0.00034 -0.00075 -0.02759 -0.00014 0.00006 0.00001 -0.00000 0.00003 0.00076 0.00019 0.00009 0.00003 0.00066 0.00006 0.00004 0.00005 0.00675 -0.00259 0.00737 -0.00264 0.02519 -0.00415 -3.53948 -3.38096 43.45788 10.49547 10.56364 -8.06270 -3.23336 -8.04639 -3.22557 10.65011 1.50531 1.50211 -3.37161 -8.91495 -0.04507 0.06278 0.04886 -0.00198 0.14115 0.85536 0.84467 0.39587 0.15565 0.73637 0.28671 0.16411 0.21812 7.59077 -11.58013 8.28979 -11.78881 36.13751 -18.55553 -1.26298 -1.20641 15.50685 3.74505 3.76937 -2.87697 -1.15374 -2.87115 -1.15096 3.80023 0.53713 0.53599 -1.20307 -3.18107 -0.01608 0.02240 0.01743 -0.00071 0.05037 0.30522 0.30140 0.14126 0.05554 0.26276 0.10231 0.05856 0.07783 2.70858 -4.13208 2.95800 -4.20654 12.89476 -6.62108 -1.18064 -1.12777 14.49599 3.50091 3.52365 -2.68943 -1.07853 -2.68399 -1.07593 3.55250 0.50212 0.50105 -1.12465 -2.97371 -0.01503 0.02094 0.01630 -0.00066 0.04708 0.28532 0.28175 0.13205 0.05192 0.24563 0.09564 0.05474 0.07276 2.53201 -3.86271 2.76518 -3.93232 12.05418 -6.18946 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 -0.019055 -0.018610 -0.031088 -0.004128 -0.002425 0.004321 0.000440 0.004180 0.000590 -0.004217 0.001192 0.001133 0.003230 0.007570 -0.002118 -0.000627 -0.000337 -0.000483 -0.000685 -0.001061 -0.001874 -0.000851 -0.002605 -0.001706 -0.000745 -0.001021 -0.002099 -0.049336 -0.011690 -0.050095 -0.009444 -0.051963 0.017563 0.057655 0.054180 0.097812 0.028958 0.027286 -0.014494 -0.001847 -0.014245 -0.001985 0.030060 -0.000510 -0.000340 0.000664 -0.036881 0.003825 0.001537 0.001087 0.001080 0.001707 0.002105 0.002378 0.001389 0.007260 0.003497 0.001649 0.002796 0.004219 0.121353 -0.002510 0.125870 -0.006372 0.129061 0.000268 -0.038599 -0.035570 -0.066724 -0.024831 -0.024861 0.010173 0.001407 0.010064 0.001395 -0.025843 -0.000682 -0.000793 -0.003894 0.029311 -0.001708 -0.000910 -0.000750 -0.000597 -0.001022 -0.001044 -0.000504 -0.000537 -0.004655 -0.001792 -0.000904 -0.001775 -0.002120 -0.072017 0.014199 -0.075775 0.015816 -0.077098 -0.017830 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 0.037287 0.039700 0.088848 0.030172 0.031428 -0.017339 -0.001858 -0.017442 -0.001572 0.032894 -0.001253 -0.001359 -0.002171 -0.037303 -0.000423 0.000657 0.000736 0.000315 0.000937 0.000296 0.000727 0.001243 0.001888 -0.000412 -0.000394 -0.001302 -0.000580 0.101451 0.001323 0.104596 0.004627 0.102009 -0.008979 -0.013065 -0.006155 -0.022839 -0.007747 -0.006245 0.003783 -0.000599 0.003383 0.001462 -0.007175 0.000495 -0.000194 0.000052 0.008170 0.000373 0.000099 -0.000064 0.000043 0.000259 0.001976 -0.000335 -0.000965 -0.000472 0.000048 -0.000089 0.000256 -0.000084 -0.025755 -0.007642 -0.024031 0.010104 -0.025203 -0.000545 -0.017343 -0.029257 -0.044888 -0.011665 -0.012280 0.005471 0.001117 0.005807 0.000564 -0.012267 -0.000223 0.000235 -0.000753 0.014759 -0.002283 0.000074 -0.000160 0.000176 0.000623 -0.003815 -0.003691 -0.001873 -0.003258 -0.000561 0.000319 -0.000741 0.001742 -0.053889 0.008503 -0.051491 -0.000113 -0.055329 -0.003517 0.4737 -0.0233 0.8804 0.7953 -0.4182 -0.4389 0.3784 0.9081 -0.1796 -0.0452 -0.0315 0.0766 -1.742 -1.213 2.955 -0.622 -0.433 1.054 -0.581 -0.405 0.986 1 N 14 -0.372 0.3914 0.8416 0.8478 -0.2259 0.4798 0.3779 0.892 -0.2478 -0.0465 -0.0327 0.0791 -1.792 -1.26 3.052 -0.639 -0.45 1.089 -0.598 -0.42 1.018 2 N 14 0.0775 0.2095 0.9747 0.8932 -0.449 0.0255 0.443 0.8686 -0.2219 -0.0782 -0.0764 0.1546 -13.387 -13.081 26.467 -4.777 -4.668 9.444 -4.465 -4.363 8.829 3 B 11 0.2024 0.0932 0.9749 0.8406 -0.5272 -0.1242 0.5023 0.8446 -0.185 -0.0276 -0.0219 0.0495 -3.697 -2.939 6.637 -1.319 -1.049 2.368 -1.233 -0.98 2.214 4 C 13 -0.1017 0.2719 0.9569 0.8459 -0.4826 0.2271 0.5235 0.8326 -0.1809 -0.0277 -0.022 0.0497 -3.715 -2.956 6.671 -1.326 -1.055 2.381 -1.239 -0.986 2.225 5 C 13 0.5048 0.8442 -0.1803 -0.023 0.2219 0.9748 0.863 -0.4879 0.1314 -0.026 0.0113 0.0147 -3.493 1.52 1.973 -1.246 0.542 0.704 -1.165 0.507 0.658 6 C 13 0.4471 0.8796 -0.1623 0.6898 -0.2236 0.6886 -0.5695 0.4199 0.7067 -0.003 4.0E-4 0.0026 -1.6 0.237 1.363 -0.571 0.085 0.486 -0.534 0.079 0.455 7 H 1 0.5071 0.8422 -0.1831 0.1195 0.1417 0.9827 0.8536 -0.5202 -0.0288 -0.026 0.0113 0.0147 -3.49 1.518 1.972 -1.245 0.542 0.704 -1.164 0.506 0.658 8 C 13 0.4706 0.8424 -0.2623 -0.5929 0.5221 0.6131 0.6535 -0.133 0.7452 -0.003 5.0E-4 0.0026 -1.621 0.246 1.375 -0.578 0.088 0.491 -0.541 0.082 0.459 9 H 1 0.0475 0.1794 0.9826 0.8589 -0.5095 0.0515 0.5099 0.8416 -0.1783 -0.0284 -0.0242 0.0526 -3.815 -3.242 7.057 -1.361 -1.157 2.518 -1.273 -1.081 2.354 10 C 13 0.4798 0.8731 -0.0867 -0.1354 0.1713 0.9759 0.8669 -0.4565 0.2004 -0.0012 -8.0E-4 0.002 -0.628 -0.421 1.049 -0.224 -0.15 0.374 -0.209 -0.141 0.35 11 H 1 0.4702 0.8389 -0.2741 0.2269 0.1852 0.9561 0.8529 -0.5117 -0.1032 -0.0012 -8.0E-4 0.002 -0.629 -0.423 1.052 -0.224 -0.151 0.375 -0.21 -0.141 0.351 12 H 1 0.0466 0.1793 0.9827 0.5007 0.8471 -0.1783 0.8644 -0.5003 0.0503 -0.004 -5.0E-4 0.0045 -2.15 -0.246 2.396 -0.767 -0.088 0.855 -0.717 -0.082 0.799 13 H 1 0.4853 0.8549 -0.1832 0.8731 -0.4851 0.0491 0.0469 0.1838 0.9819 -0.0612 0.0288 0.0325 -2.361 1.109 1.252 -0.843 0.396 0.447 -0.788 0.37 0.418 14 N 14 -0.4075 0.281 0.8689 0.91 0.2051 0.3604 -0.0769 0.9375 -0.3392 -0.0026 -0.0021 0.0047 -0.101 -0.08 0.181 -0.036 -0.028 0.064 -0.034 -0.027 0.06 15 N 14 -0.4578 0.0944 0.884 0.847 -0.256 0.4659 0.2703 0.9621 0.0373 -0.001 -8.0E-4 0.0017 -0.128 -0.103 0.231 -0.046 -0.037 0.083 -0.043 -0.034 0.077 16 C 13 0.0038 0.0847 0.9964 0.9212 -0.3879 0.0294 0.389 0.9178 -0.0795 -8.0E-4 -6.0E-4 0.0014 -0.408 -0.346 0.754 -0.145 -0.123 0.269 -0.136 -0.115 0.251 17 H 1 -0.1363 -0.0772 0.9877 0.9723 -0.2018 0.1184 0.1901 0.9764 0.1026 -6.0E-4 -5.0E-4 0.0012 -0.329 -0.29 0.619 -0.117 -0.103 0.221 -0.11 -0.097 0.206 18 H 1 -0.2895 -0.1113 0.9507 0.9015 -0.3655 0.2317 0.3217 0.9241 0.2062 -0.0012 -0.001 0.0022 -0.626 -0.532 1.159 -0.223 -0.19 0.413 -0.209 -0.178 0.387 19 H 1 -0.4674 0.455 0.7579 0.8705 0.3865 0.3048 -0.1542 0.8022 -0.5767 -0.0046 -2.0E-4 0.0048 -0.611 -0.032 0.643 -0.218 -0.011 0.229 -0.204 -0.011 0.214 20 C 13 -0.1212 0.5698 0.8128 0.986 -0.0251 0.1647 0.1143 0.8214 -0.5588 -0.003 -0.0019 0.005 -1.623 -1.04 2.663 -0.579 -0.371 0.95 -0.541 -0.347 0.888 21 H 1 0.4453 0.3205 0.8361 0.8177 -0.5261 -0.2338 0.3649 0.7877 -0.4963 -0.0018 -0.0014 0.0031 -0.944 -0.734 1.678 -0.337 -0.262 0.599 -0.315 -0.245 0.56 22 H 1 -0.0038 0.2481 0.9687 0.9848 -0.1672 0.0467 0.1736 0.9542 -0.2437 -0.0055 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0.7598 0.7598 0.7599 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 open 1 1 1 -659.316556307249 -659.316556733467 -0.000000426219 -659.316556765244 -0.000000031776 -659.316556766953 -0.000000001710 -659.316556767766 -0.000000000813 -659.316556767858 -0.000000000092 -659.316556767917 -0.000000000058 -659.316556767907 0.000000000009 -659.316556768 8 0.7598 6.520144022089e+02 -3.602381256748e+03 1.253464010094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7598 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 N N B C C C H C H C H H H N N C H H H C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.01537 -0.01489 0.03138 0.01020 0.01029 -0.00777 -0.00079 -0.00775 -0.00079 0.01037 0.00037 0.00036 -0.00083 -0.02864 -0.00011 0.00003 0.00001 -0.00000 0.00002 0.00060 0.00023 0.00018 0.00010 0.00036 0.00004 0.00002 0.00005 0.01075 -0.00288 0.01165 -0.00295 0.03111 -0.00437 -4.96607 -4.81195 45.00346 11.47134 11.56289 -8.73440 -3.51499 -8.70959 -3.51447 11.65538 1.63575 1.63108 -3.69668 -9.25241 -0.03679 0.02932 0.04251 -0.00311 0.10282 0.67402 1.02680 0.78801 0.42597 0.40155 0.18068 0.08497 0.23164 12.08548 -12.86035 13.09687 -13.16527 44.62509 -19.53000 -1.77202 -1.71703 16.05835 4.09326 4.12593 -3.11665 -1.25424 -3.10780 -1.25405 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1.26859 1.28118 1.29343 1.30223 1.32932 1.33624 1.38244 1.39592 1.40801 1.41701 1.43362 1.45495 1.49766 1.50933 1.51724 1.52191 1.54465 1.58441 1.59098 1.61603 1.62954 1.64858 1.65863 1.67862 1.68777 1.70199 1.70483 1.72834 1.74773 1.75375 1.76642 1.78072 1.79543 1.79655 1.80746 1.81683 1.82063 1.82879 1.84264 1.85222 1.86107 1.89296 1.89909 1.90684 1.91231 1.92211 1.93589 1.95049 1.96097 1.96488 1.97300 1.98383 1.98682 2.00374 2.00654 2.00770 2.02202 2.03274 2.04135 2.05728 2.07133 2.07384 2.08296 2.09262 2.10295 2.11254 2.13888 2.17071 2.19762 2.20234 2.25912 2.27817 2.28401 2.28922 2.29734 2.33098 2.34644 2.35072 2.38648 2.38912 2.39231 2.41670 2.44334 2.46024 2.46647 2.47170 2.50180 2.52333 2.52773 2.54494 2.56230 2.57287 2.62340 2.62563 2.66098 2.66388 2.67185 2.72354 2.72823 2.74587 2.74758 2.75674 2.75725 2.79016 2.79998 2.81098 2.81570 2.82139 2.84757 2.92112 2.93343 2.95938 2.96354 2.98281 2.98385 2.99278 3.02367 3.02562 3.04004 3.10180 3.14317 3.16862 3.19888 3.24123 3.24508 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0.56135 0.56602 0.57127 0.57350 0.59040 0.59635 0.61287 0.63946 0.64295 0.65492 0.65975 0.67194 0.68004 0.68413 0.68809 0.70212 0.70697 0.71397 0.73054 0.73614 0.74602 0.74819 0.75180 0.75521 0.76249 0.76820 0.77451 0.77899 0.78151 0.78672 0.79330 0.80029 0.80237 0.80593 0.82288 0.83039 0.83321 0.83709 0.85161 0.86586 0.87528 0.89555 0.90609 0.91088 0.92244 0.95630 0.98350 1.00676 1.01584 1.02445 1.04370 1.05137 1.06148 1.07982 1.10302 1.11364 1.12886 1.15003 1.16579 1.16834 1.19169 1.20256 1.21066 1.22345 1.24156 1.24891 1.25126 1.26219 1.27015 1.28254 1.29396 1.30389 1.32972 1.33703 1.38302 1.39670 1.40933 1.41791 1.44739 1.45631 1.50051 1.51269 1.52335 1.52728 1.55627 1.58489 1.59220 1.61842 1.62970 1.65012 1.66215 1.67987 1.69550 1.70320 1.70933 1.72998 1.74813 1.75467 1.76780 1.78275 1.79636 1.79758 1.80795 1.82195 1.82417 1.83022 1.84298 1.85241 1.86391 1.89305 1.89942 1.91100 1.91644 1.92336 1.93613 1.95100 1.96140 1.96549 1.97536 1.98693 1.99090 2.00607 2.00898 2.00935 2.02275 2.03458 2.04260 2.05858 2.07417 2.07919 2.08474 2.09380 2.10317 2.11289 2.13976 2.17088 2.20172 2.20835 2.26052 2.28151 2.29064 2.29408 2.29954 2.33218 2.34774 2.35207 2.38716 2.38925 2.39238 2.42256 2.44393 2.46132 2.46698 2.47176 2.50391 2.52348 2.52790 2.54517 2.56631 2.57477 2.62412 2.63095 2.66274 2.66515 2.67347 2.72357 2.72829 2.74620 2.74779 2.75704 2.75733 2.79190 2.80389 2.81258 2.81693 2.82210 2.84855 2.92646 2.93429 2.95972 2.96577 2.98283 2.98392 2.99291 3.02366 3.02588 3.04032 3.10477 3.14406 3.16904 3.19968 3.24129 3.24523 3.26376 3.27105 3.27469 3.31338 3.48321 3.55077 3.73481 2-A. -2.89218068e+00 1.18665063e+00 4.21437416e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3512 3.0162 0.1071 7.9466 -82.2600 -106.6640 -95.4215 3.2235 -0.2606 3.5046 12.5218 -11.8822 -0.6396 3.2235 -0.2606 3.5046 -104.3973 32.7930 -5.0990 -16.8700 44.8978 -8.2778 -22.7547 10.0493 11.0800 -0.7531 -2537.1874 -2077.2187 -674.4453 57.1478 -3.2099 89.9059 40.8372 -2.3597 11.4683 -826.0635 -505.3230 -471.9770 11.5649 -4.7253 4.4063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -659.3165568 0.759791 0. 0.750076 5.645E-9 6.647E-6 3.4995028,-2.8377534,-0.6617495,-8.719182,-1.9876975,-2.1668808 C01 [X(C10H17B2N4)] 3.1128396 -0.2597493 -0.1318521 -0.000011294 0.000001130 -0.000017427 -0.000014618 -0.000008669 0.000017660 -0.000000274 -0.000002474 -0.000002828 -0.000008497 -0.000008182 -0.000000623 -0.000021368 0.000013580 -0.000014630 0.000002090 0.000001885 -0.000003805 -0.000001012 -0.000000381 -0.000000427 0.000011761 -0.000002431 0.000001362 0.000005606 -0.000001110 0.000000737 -0.000002869 -0.000000466 0.000004466 0.000000951 -0.000001000 0.000000599 0.000000493 0.000001206 -0.000000969 0.000000859 -0.000000645 -0.000001150 0.000012870 0.000001778 0.000006154 0.000002725 -0.000010518 -0.000006257 -0.000000344 0.000001279 -0.000000953 0.000000208 -0.000000396 0.000000711 0.000000134 -0.000000398 0.000000525 0.000000199 0.000000221 0.000001107 0.000004027 0.000003575 -0.000001964 0.000000165 -0.000001379 -0.000001484 -0.000000140 -0.000000043 0.000001302 -0.000001202 0.000002714 0.000001534 -0.000010095 0.000013968 0.000013375 0.000000331 -0.000000215 -0.000001829 0.000001235 -0.000003364 0.000002783 0.000006012 -0.000002947 0.000000165 0.000018419 0.000005348 -0.000008641 -0.000003768 -0.000003019 0.000006573 0.000013232 0.000001121 0.000012715 -0.000002617 0.000000948 -0.000006939 0.000008722 -0.000000883 -0.000002506 -0.000011945 -0.000000233 0.000000667 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:-.112,-.6425,-1.4035;-.1846,-1.3609,1.0755;.4328,-1.0466,-.1602;2.6826,-.8734,-1.2654;2.6248,-1.4008,1.0158;4.0668,-.8783,-1.2644;2.0527,-.6573,-2.1326;4.0077,-1.4174,1.08;1.9516,-1.592,1.8561;4.7423,-1.1502,-.0751;4.6053,-.6654,-2.188;4.4987,-1.6348,2.0286;5.8338,-1.1534,-.0481;1.9899,-1.129,-.1399;1.1916,3.0244,.6897;.5466,4.1319,.0254;-.09,4.6801,.7367;1.2998,4.8357,-.3618;-.096,3.816,-.8284;.2375,2.1289,1.3037;.7573,1.3194,1.8388;-.3776,2.6731,2.0366;-.4496,1.6525,.5693;2.1105,2.329,-.1766;2.8444,3.0336,-.598;2.67,1.5721,.3978;1.6051,1.8108,-1.0245;-1.4931,-1.235,1.0886;-1.9937,-1.4742,2.0453;-1.4203,-.5067,-1.4176;-1.8642,-.189,-2.3793;-2.299,-.7756,-.1615;-3.5028,-.6441,-.1584; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 93 C1[X(C10H17B2N4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:-.112,-.6425,-1.4035;-.1845,-1.3609,1.0755;.4328,-1.0466,-.1602;2.6826,-.8734,-1.2654;2.6248,-1.4008,1.0158;4.0668,-.8783,-1.2644;2.0527,-.6573,-2.1326;4.0077,-1.4174,1.08;1.9516,-1.592,1.8561;4.7423,-1.1502,-.0751;4.6053,-.6654,-2.188;4.4987,-1.6348,2.0286;5.8338,-1.1534,-.0481;1.9899,-1.129,-.1399;1.1916,3.0244,.6897;.5466,4.1319,.0254;-.0901,4.6801,.7367;1.2998,4.8357,-.3618;-.096,3.816,-.8284;.2375,2.1289,1.3037;.7573,1.3194,1.8388;-.3776,2.6731,2.0366;-.4496,1.6525,.5693;2.1105,2.329,-.1766;2.8444,3.0336,-.598;2.67,1.5721,.3978;1.6051,1.8108,-1.0245;-1.4931,-1.235,1.0886;-1.9937,-1.4742,2.0453;-1.4203,-.5067,-1.4176;-1.8642,-.189,-2.3793;-2.299,-.7756,-.1615;-3.5028,-.6441,-.1584; coments Redundant internal coordinates found in file. (old form). 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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_adduct_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 10 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 30 30 32 3 30 3 28 14 6 7 14 8 9 14 10 11 27 10 12 13 26 16 20 24 17 18 19 21 22 23 25 26 27 29 32 31 32 33 1.4163 1.3154 1.4166 1.3147 1.5594 1.3843 1.0934 1.3461 1.3845 1.0935 1.3463 1.3946 1.0901 2.7422 1.3947 1.0901 1.0918 2.8368 1.4436 1.4454 1.4417 1.1008 1.1012 1.1143 1.1008 1.1007 1.1128 1.1013 1.1027 1.1148 1.1059 1.5567 1.1059 1.5563 1.2109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 2 6 6 7 8 8 9 4 4 10 4 5 5 10 6 6 8 3 3 3 4 4 5 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 14 7 2 2 29 1 1 31 28 28 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 26 27 28 28 28 30 30 30 32 32 32 30 28 2 14 14 7 14 14 9 14 14 10 11 11 27 10 12 12 8 13 13 4 5 26 5 26 26 20 24 24 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 24 24 29 32 32 31 32 32 30 33 33 114.9247 114.9116 131.4052 114.2437 114.3349 125.267 120.884 113.8429 125.2522 120.8796 113.8674 119.0552 119.5127 121.4314 87.2152 119.0397 119.5185 121.4415 119.2464 120.3856 120.368 119.5317 119.5183 101.0428 120.8935 81.6242 85.2118 112.0808 112.2307 112.1541 110.0669 110.273 113.1264 107.7334 107.6273 107.8261 110.5125 110.1989 113.1049 107.6869 107.3139 107.8204 110.2497 109.9672 113.0976 107.4797 107.9706 107.8846 115.6715 130.6732 116.0063 122.3805 121.6132 115.9905 122.3518 121.6577 114.0051 122.9978 122.9965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 30 3 3 28 28 3 3 1 1 1 2 2 2 7 7 14 14 6 14 6 6 6 7 7 7 9 9 14 14 8 8 8 9 9 9 4 4 11 11 4 5 5 12 12 3 4 5 20 20 20 24 24 24 16 16 16 24 24 24 16 16 16 20 20 20 15 25 27 15 25 26 2 2 29 29 1 1 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 8 8 8 8 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 28 28 28 28 30 30 30 30 3 3 30 30 3 3 28 28 14 14 14 14 14 14 6 6 6 6 7 7 14 14 14 14 14 14 8 8 8 8 14 14 14 14 14 14 10 10 10 10 27 10 10 10 10 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 26 26 26 27 27 27 32 32 32 32 32 32 32 32 2 14 31 32 1 14 29 32 4 5 26 4 5 26 10 11 10 11 27 27 3 5 26 3 5 26 10 12 10 12 3 4 26 3 4 26 8 13 8 13 24 6 13 6 13 24 24 24 17 18 19 17 18 19 21 22 23 21 22 23 25 26 27 25 26 27 14 14 14 7 7 7 30 33 30 33 28 33 28 33 1.5246 -176.9009 179.8428 -0.1945 -1.4377 176.9867 -179.8974 0.0292 -2.4408 174.8497 84.1184 178.8553 -3.8543 -94.5856 178.9132 -0.7709 -0.1335 -179.8177 -103.7749 75.3307 177.0171 -0.2352 79.021 -2.132 -179.3843 -100.1281 -179.8105 -0.0076 -0.141 179.662 -176.8777 0.375 -76.8888 2.8272 -179.9201 102.816 0.357 -179.6057 -179.9651 0.0722 12.0672 -0.2234 179.7393 179.9776 -0.0597 -44.3405 74.272 -163.5108 56.7974 175.5231 -63.6387 -175.943 -57.2172 63.6209 -177.5512 -58.651 62.112 55.1481 174.0483 -65.1887 54.8383 173.1758 -66.1491 -177.9413 -59.6037 61.0713 108.7602 -131.2075 -15.0073 -138.8496 98.8807 -16.9983 0.9599 -179.3034 -179.1176 0.6191 -0.8675 179.3958 179.0932 -0.6435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00087 0.00150 0.00303 0.00464 0.00492 0.00526 0.00641 0.00735 0.00964 0.01222 0.01468 0.01548 0.01702 0.01745 0.01931 0.02033 0.02262 0.02390 0.02421 0.02518 0.02655 0.02727 0.02762 0.03047 0.03791 0.03933 0.05001 0.05311 0.06063 0.06097 0.06189 0.06206 0.06930 0.07987 0.09536 0.10594 0.11175 0.11663 0.11983 0.12153 0.12567 0.12802 0.13125 0.13370 0.14366 0.14638 0.14846 0.15768 0.16644 0.16895 0.17205 0.17408 0.18107 0.18287 0.19645 0.19813 0.20096 0.21211 0.21496 0.23092 0.24043 0.26439 0.27947 0.28825 0.29309 0.30638 0.31180 0.32216 0.32547 0.33019 0.33981 0.34117 0.34186 0.34226 0.34314 0.35645 0.36509 0.36691 0.37016 0.37138 0.37204 0.38930 0.39524 0.39789 0.41297 0.43242 0.44770 0.50273 0.51436 0.51697 0.55393 0.64263 Angle between quadratic step and forces= 72.76 degrees. 1 2 3 0.00263390 0.00000588 0.00000000 0.00000226 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.67650 2.48569 2.67708 2.48438 2.94681 2.61591 2.06621 2.54376 2.61630 2.06632 2.54422 2.63532 2.05996 5.18193 2.63566 2.05996 2.06328 5.36076 2.72792 2.73142 2.72441 2.08021 2.08095 2.10581 2.08019 2.08009 2.10289 2.08109 2.08373 2.10672 2.08989 2.94174 2.08976 2.94101 2.28833 2.00582 2.00559 2.29345 1.99393 1.99552 2.18632 2.10982 1.98693 2.18606 2.10975 1.98736 2.07791 2.08589 2.11938 1.52219 2.07763 2.08599 2.11955 2.08124 2.10112 2.10082 2.08622 2.08599 1.76353 2.10999 1.42461 1.48723 1.95618 1.95880 1.95746 1.92103 1.92463 1.97443 1.88030 1.87845 1.88192 1.92881 1.92333 1.97405 1.87949 1.87298 1.88182 1.92422 1.91929 1.97393 1.87587 1.88444 1.88294 2.01885 2.28068 2.02469 2.13594 2.12255 2.02442 2.13544 2.12333 1.98976 2.14672 2.14669 0.02661 -3.08750 3.13885 -0.00339 -0.02509 3.08900 -3.13980 0.00051 -0.04260 3.05170 1.46814 3.12161 -0.06727 -1.65083 3.12262 -0.01346 -0.00233 -3.13841 -1.81121 1.31477 3.08953 -0.00411 1.37918 -0.03721 -3.13085 -1.74757 -3.13829 -0.00013 -0.00246 3.13569 -3.08710 0.00654 -1.34196 0.04934 -3.14020 1.79448 0.00623 -3.13471 -3.14098 0.00126 0.21061 -0.00390 3.13704 3.14120 -0.00104 -0.77389 1.29629 -2.85380 0.99130 3.06346 -1.11071 -3.07078 -0.99863 1.11039 -3.09885 -1.02365 1.08406 0.96252 3.03772 -1.13776 0.95711 3.02249 -1.15452 -3.10566 -1.04028 1.06590 1.89822 -2.29000 -0.26193 -2.42338 1.72579 -0.29668 0.01675 -3.12944 -3.12619 0.01080 -0.01514 3.13105 3.12577 -0.01123 0.00001 -0.00001 0.00001 -0.00001 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 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 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3.12256 -0.01353 -0.00235 -3.13844 -1.80978 1.31616 3.08948 -0.00407 1.37651 -0.03722 -3.13077 -1.75019 -3.13834 -0.00021 -0.00246 3.13567 -3.08704 0.00652 -1.34200 0.04946 -3.14018 1.79450 0.00623 -3.13472 -3.14098 0.00126 0.20628 -0.00389 3.13706 3.14124 -0.00100 -0.77624 1.29407 -2.85563 0.99125 3.06341 -1.11074 -3.07072 -0.99856 1.11047 -3.09890 -1.02368 1.08401 0.96235 3.03757 -1.13792 0.95682 3.02226 -1.15475 -3.10584 -1.04040 1.06578 1.89786 -2.29028 -0.26233 -2.42107 1.72810 -0.29431 0.01682 -3.12946 -3.12607 0.01083 -0.01517 3.13111 3.12560 -0.01130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.009450 0.002637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.619985e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 309 A 309 519 325 58 57 1037.6111442980 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 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3.889196 6.352002 7.348861 6.582044 5.732949 2.437811 2.796883 2.437443 2.797184 1.210935 0.000000 C10H17B2N4(2) C1 1 C1 1 C1 1 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:.7573,-1.3473,1.4171;.6153,-1.9125,-1.0983;.1494,-1.4039,.1391;-1.8257,-.2689,1.1991;-1.9034,-.6662,-1.1078;-3.0586,.3596,1.1651;-1.2094,-.4021,2.0925;-3.1374,-.046,-1.2056;-1.3511,-1.1077,-1.9418;-3.7251,.4777,-.0542;-3.4853,.7553,2.0868;-3.6268,.026,-2.177;-4.6956,.975,-.1072;-1.2714,-.7644,.077;1.3692,2.5958,-.4815;2.4145,3.2564,.2635;3.2646,3.4828,-.3981;2.0463,4.2093,.6746;2.8004,2.6454,1.1118;1.8396,1.3904,-1.1256;1.0351,.9319,-1.7207;2.6699,1.6241,-1.8095;2.198,.6217,-.4052;.1936,2.361,.3193;-.1587,3.3045,.7649;-.6204,1.969,-.3128;.3658,1.6333,1.1461;1.8367,-2.3983,-1.0728;2.2194,-2.7987,-2.0301;1.9816,-1.8254,1.4703;2.4741,-1.7873,2.4597;2.7015,-2.4121,.2215;3.8318,-2.8455,.2548; 0.5675198 0.4411308 0.3126159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -659.316556767919 -659.316556768 1 0.7598 6.520144024357e+02 -3.602381253683e+03 1.253464006802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7598 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9940 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 2.34D+02 8.61D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 2.14D+01 1.26D+00. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 8.38D-01 2.96D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 2.51D-02 4.14D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 3.41D-04 3.60D-03. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 3.40D-06 1.78D-04. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 2.72D-08 2.27D-05. 59 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 2.44D-10 1.41D-06. 21 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 1.99D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 1.75D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-15 Solved reduced A of dimension 776 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -659.3165568 0.759791 0. 0.750076 2.505E-9 6.642E-6 0.2740324 0.2907596 -659.0257972 -659.024853 -659.0900301 3.4995058,-2.8377545,-0.6617514,-8.7191833,-1.9876983,-2.1668814 C01 [X(C10H17B2N4)] 3.1128408 -0.2597495 -0.1318523 -0.8162922 -0.108639 0.2449795 0.0492312 -0.432244 -0.0471095 -0.1765188 -0.0104667 -0.4527349 -0.7868464 0.0768826 -0.2588388 -0.0535259 -0.4531906 0.0631608 0.1569699 0.0194965 -0.4254962 0.8783892 -0.0206419 -0.0045284 0.0165727 0.4125755 0.0265034 0.0143478 0.0268336 0.2868787 -0.0218663 -0.0698432 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-0.5593513 -0.0281472 -0.0271677 -0.0002023 -0.7676377 -0.0190837 -0.012451 -0.0611452 -0.5968291 0.2659143 -0.1045799 0.1674423 -0.0825721 0.50514 -0.0646126 0.1668321 -0.0945421 0.3269754 -0.0104738 0.1154547 0.0495114 0.0528413 -0.0090494 -0.0333431 0.0755761 -0.084126 -0.0368607 -0.0469522 -0.1252824 0.0504737 -0.053227 -0.0538834 0.0496331 0.0223619 0.0951438 0.0295204 -0.0621023 0.0453959 -0.1127318 -0.0652082 -0.0554603 -0.0960798 -0.1233953 0.043624 -0.1248849 0.2881042 0.2922512 -0.0648339 0.167422 0.3300623 -0.0199812 -0.0671516 -0.024089 0.2912515 -0.0061225 0.0907186 -0.0293328 0.0332427 -0.0564453 0.1014851 -0.0124459 0.092918 0.0394107 -0.0191833 0.010648 0.1008157 0.0427617 -0.0306062 -0.0929333 0.0763128 -0.0651514 -0.0223996 -0.0791671 -0.1153379 -0.004315 -0.0632436 0.000411 0.0273883 -0.0973865 -0.1070417 -0.1058313 0.3331388 -0.0781017 -0.0752668 -0.0435172 0.2913182 0.1630771 -0.0751383 0.2623165 0.3053411 -0.0460813 -0.0769585 0.0675858 -0.1029366 -0.0529706 0.0436881 0.0762034 0.0095018 0.0228144 -0.0165168 0.0955131 -0.0219034 0.1126444 -0.0717982 0.0441907 -0.0378146 0.0968385 -0.0297206 -0.0483395 -0.0646501 -0.0906964 0.037727 -0.0263858 -0.0925476 0.0157999 -0.1609226 -0.1028941 0.0489718 -0.056207 0.2098585 0.1564274 -0.0107304 -0.175609 -0.5622121 -0.1487907 0.4273006 -0.0320216 -0.029405 0.0954447 -0.0468195 0.0309073 0.0532501 0.1901206 0.0626869 -0.1684535 0.0546307 0.1030251 -0.2289407 -0.1686413 -0.0428041 -0.125146 0.5323187 -0.1515172 0.4481923 -0.0155709 0.0232724 -0.0844022 0.0574002 0.0235075 0.0745951 -0.1756536 0.0644417 -0.1744525 0.7691135 -0.0209737 0.0228806 -0.049388 0.1252472 0.1317586 0.0186169 0.1349999 -0.2995369 -0.4819777 0.0137248 -0.0061111 0.0320948 -0.0994638 -0.013739 -0.0029094 -0.0132441 -0.0515639 249.2086293|-8.8917846|116.3900747|-2.5683346|-14.2639886|149.9672749 -0.000011282 0.000001125 -0.000017430 -0.000014608 -0.000008677 0.000017664 -0.000000350 -0.000002455 -0.000002834 -0.000008428 -0.000008168 -0.000000691 -0.000021294 0.000013567 -0.000014566 0.000002099 0.000001879 -0.000003786 -0.000001023 -0.000000382 -0.000000429 0.000011778 -0.000002425 0.000001347 0.000005592 -0.000001110 0.000000745 -0.000002877 -0.000000468 0.000004472 0.000000939 -0.000001005 0.000000610 0.000000480 0.000001212 -0.000000987 0.000000831 -0.000000645 -0.000001151 0.000012843 0.000001776 0.000006151 0.000002735 -0.000010523 -0.000006259 -0.000000342 0.000001274 -0.000000952 0.000000203 -0.000000391 0.000000716 0.000000138 -0.000000395 0.000000523 0.000000196 0.000000220 0.000001101 0.000004033 0.000003602 -0.000001965 0.000000174 -0.000001393 -0.000001474 -0.000000145 -0.000000040 0.000001308 -0.000001214 0.000002705 0.000001520 -0.000010102 0.000013963 0.000013360 0.000000324 -0.000000220 -0.000001826 0.000001235 -0.000003364 0.000002785 0.000006021 -0.000002939 0.000000177 0.000018431 0.000005393 -0.000008629 -0.000003774 -0.000003045 0.000006569 0.000013262 0.000001088 0.000012710 -0.000002629 0.000000957 -0.000006955 0.000008704 -0.000000884 -0.000002490 -0.000011950 -0.000000232 0.000000666 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:-.112,-.6425,-1.4035;-.1846,-1.3609,1.0755;.4328,-1.0466,-.1602;2.6826,-.8734,-1.2654;2.6248,-1.4008,1.0158;4.0668,-.8783,-1.2644;2.0527,-.6573,-2.1326;4.0077,-1.4174,1.08;1.9516,-1.592,1.8561;4.7423,-1.1502,-.0751;4.6053,-.6654,-2.188;4.4987,-1.6348,2.0286;5.8338,-1.1534,-.0481;1.9899,-1.129,-.1399;1.1916,3.0244,.6897;.5466,4.1319,.0254;-.09,4.6801,.7367;1.2998,4.8357,-.3618;-.096,3.816,-.8284;.2375,2.1289,1.3037;.7573,1.3194,1.8388;-.3776,2.6731,2.0366;-.4496,1.6525,.5693;2.1105,2.329,-.1766;2.8444,3.0336,-.598;2.67,1.5721,.3978;1.6051,1.8108,-1.0245;-1.4931,-1.235,1.0886;-1.9937,-1.4742,2.0453;-1.4203,-.5067,-1.4176;-1.8642,-.189,-2.3793;-2.299,-.7756,-.1615;-3.5028,-.6441,-.1584; Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C10H17B2N4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:-.112,-.6425,-1.4035;-.1845,-1.3609,1.0755;.4328,-1.0466,-.1602;2.6826,-.8734,-1.2654;2.6248,-1.4008,1.0158;4.0668,-.8783,-1.2644;2.0527,-.6573,-2.1326;4.0077,-1.4174,1.08;1.9516,-1.592,1.8561;4.7423,-1.1502,-.0751;4.6053,-.6654,-2.188;4.4987,-1.6348,2.0286;5.8338,-1.1534,-.0481;1.9899,-1.129,-.1399;1.1916,3.0244,.6897;.5466,4.1319,.0254;-.0901,4.6801,.7367;1.2998,4.8357,-.3618;-.096,3.816,-.8284;.2375,2.1289,1.3037;.7573,1.3194,1.8388;-.3776,2.6731,2.0366;-.4496,1.6525,.5693;2.1105,2.329,-.1766;2.8444,3.0336,-.598;2.67,1.5721,.3978;1.6051,1.8108,-1.0245;-1.4931,-1.235,1.0886;-1.9937,-1.4742,2.0453;-1.4203,-.5067,-1.4176;-1.8642,-.189,-2.3793;-2.299,-.7756,-.1615;-3.5028,-.6441,-.1584; chk=10_adduct_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_adduct_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1037.6111442980 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0248566209 0.000000 2.582047 0.000000 1.416340 1.416648 0.000000 2.807523 3.733374 2.512562 0.000000 3.730730 2.810233 2.512596 2.342150 0.000000 4.187833 4.876739 3.801820 1.384280 2.748125 0.000000 2.284218 3.973944 2.581839 1.093392 3.285246 2.204441 0.000000 4.872406 4.192597 3.801994 2.748268 1.384486 2.406367 3.836781 0.000000 3.973035 2.286022 2.582531 3.285471 1.093451 3.836781 4.097966 2.204536 0.000000 5.058362 5.063788 4.311561 2.395007 2.395149 1.394552 3.422086 1.394732 3.422299 0.000000 4.782141 5.837537 4.654764 2.142712 3.837708 1.090085 2.553226 3.406303 4.924942 2.172219 0.000000 5.832966 4.787125 4.654955 3.837852 2.142960 3.406342 4.924926 1.090086 2.553298 2.172489 4.327997 0.000000 6.119724 6.125852 5.403198 3.389762 3.389844 2.162693 4.346072 2.162668 4.346193 1.091843 2.515305 2.515364 0.000000 2.500300 2.501834 1.559384 1.346101 1.346343 2.375116 2.048755 2.375453 2.049294 2.753245 3.354107 3.354496 3.845078 0.000000 4.418940 4.612349 4.227412 4.608518 4.662971 5.226582 4.718233 5.273766 4.821733 5.533574 5.792182 5.868418 6.288810 4.309998 0.000000 5.026978 5.639912 5.183075 5.593012 5.992596 6.257671 5.464585 6.624683 6.171576 6.746521 6.662319 7.272374 7.476303 5.457782 1.443555 0.000000 5.736833 6.051283 5.820051 6.522070 6.665297 7.223609 6.427441 7.354521 6.690329 7.616021 7.692502 7.912269 8.350940 6.232179 2.094298 1.100801 0.000000 5.752246 6.531998 5.949205 5.943181 6.522824 6.412513 5.820177 6.965065 6.830687 6.911138 6.672493 7.603553 7.518267 6.008498 2.097158 1.101193 1.778434 0.000000 4.495470 5.516676 4.936716 5.468265 6.166000 6.289368 5.131074 6.918899 6.375402 6.974281 6.635767 7.680227 7.776047 5.410912 2.142247 1.114345 1.787865 1.790446 0.000000 3.889928 3.522622 3.502078 4.646735 4.270902 5.504735 4.781784 5.180740 4.133748 5.739909 6.251178 5.731362 6.627152 3.970914 1.445405 2.396195 2.633949 3.351012 2.739304 0.000000 3.888118 2.941773 3.114358 4.260420 3.400650 5.041129 4.621394 4.316326 3.146880 5.063804 5.912825 4.770897 5.953652 3.380678 2.101427 3.353049 3.636886 4.183430 3.751721 1.100788 0.000000 4.785174 4.151451 4.395300 5.731073 5.162661 6.577379 5.863396 6.072695 4.863004 6.729787 7.336302 6.506641 7.587442 4.979720 2.097500 2.650794 2.408362 3.639017 3.097364 1.100736 1.777527 0.000000 3.045154 3.067137 2.931874 4.422292 4.355900 5.492323 4.347015 5.436191 4.236527 5.935158 6.207003 6.117325 6.909064 3.767030 2.142401 2.726816 3.053472 3.749638 2.599898 1.112801 1.783023 1.788762 0.000000 3.908264 4.522224 3.769531 3.430461 3.949444 3.911216 3.570308 4.383387 4.419389 4.363717 4.385907 5.126264 5.099707 3.460262 1.441698 2.395227 3.347269 2.640971 2.739460 2.395686 2.629095 3.347650 2.750963 0.000000 4.785740 5.593530 4.759802 3.966903 4.724110 4.152305 4.074875 4.897004 5.311850 4.623873 4.394467 5.606261 5.173984 4.274025 2.095308 2.622045 3.619899 2.385134 3.051463 3.351290 3.637668 4.177574 3.757733 1.101267 0.000000 3.986049 4.148518 3.489080 2.957514 3.036841 3.273967 3.428434 3.345462 3.557233 3.453902 3.929165 4.035872 4.199677 2.836790 2.092859 3.346651 4.170399 3.620085 3.766876 2.654689 2.408005 3.631125 3.125266 1.102660 1.777114 0.000000 3.018381 4.203857 3.207128 2.902343 3.939150 3.653607 2.742158 4.541178 4.471704 4.417119 4.060310 5.437504 5.255621 3.093953 2.140650 2.758722 3.769430 3.111624 2.636906 2.718801 3.026303 3.747601 2.605157 1.114831 1.792544 1.792689 0.000000 2.910196 1.314676 2.303095 4.807153 4.121861 6.047913 4.825206 5.503807 3.547199 6.343628 6.946311 6.078291 7.415014 3.694835 5.050643 5.839030 6.089403 6.837905 5.580295 3.789029 3.485995 4.173291 3.113888 5.223848 6.315069 5.068343 4.831221 0.000000 4.015831 2.055832 3.306833 5.761050 4.732404 6.931084 5.873289 6.078785 3.951642 7.069284 7.881753 6.494456 8.108966 4.556689 5.676390 6.477796 6.573610 7.513748 6.312407 4.302400 3.926240 4.451144 3.786753 6.020450 7.121492 5.808984 5.759012 1.105922 0.000000 1.315368 2.910687 2.303575 4.122029 4.804509 5.501840 3.548993 6.044006 4.823295 6.339865 6.076694 6.941448 7.410497 3.694457 4.871466 5.240958 5.771809 6.087237 4.559262 4.135194 4.322113 4.809326 3.090663 4.695482 5.603000 4.934286 3.831221 2.610870 3.640915 0.000000 2.056207 4.016244 3.306998 4.731021 5.757290 6.074194 3.952494 6.924953 5.870872 7.062554 6.489844 7.874479 8.100879 4.555515 5.392842 5.501375 6.046972 6.271263 4.644588 4.832629 5.190395 5.468248 3.753225 5.195245 5.977464 5.601135 4.227414 3.641168 4.609266 1.105855 0.000000 2.518571 2.518674 2.745232 5.103369 5.101035 6.461509 4.778728 6.459675 4.775447 7.051788 7.196388 7.193340 8.142365 4.303485 5.229600 5.675915 5.954098 6.669179 5.136252 4.125129 4.210879 4.518542 3.138515 5.392801 6.415280 5.524053 4.761944 1.556702 2.334788 1.556313 2.334866 0.000000 3.612138 3.612055 3.956121 6.287820 6.284757 7.653585 5.895811 7.651035 5.891258 8.261007 8.358248 8.353955 9.351103 5.514057 6.017779 6.264257 6.387084 7.289283 5.652207 4.880217 5.098273 5.058504 3.889196 6.352002 7.348861 6.582044 5.732949 2.437811 2.796883 2.437443 2.797184 1.210935 0.000000 C10H17B2N4(2) C1 1 C1 1 C1 1 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,2,1,14;16,20,24,15/E:(2,3)(4,5)(6,7)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;/rA:33nN2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s2;s28;s1;s30;s28s30;s32;/rC:.7573,-1.3473,1.4171;.6153,-1.9125,-1.0983;.1494,-1.4039,.1391;-1.8257,-.2689,1.1991;-1.9034,-.6662,-1.1078;-3.0586,.3596,1.1651;-1.2094,-.4021,2.0925;-3.1374,-.046,-1.2056;-1.3511,-1.1077,-1.9418;-3.7251,.4777,-.0542;-3.4853,.7553,2.0868;-3.6268,.026,-2.177;-4.6956,.975,-.1072;-1.2714,-.7644,.077;1.3692,2.5958,-.4815;2.4145,3.2564,.2635;3.2646,3.4828,-.3981;2.0463,4.2093,.6746;2.8004,2.6454,1.1118;1.8396,1.3904,-1.1256;1.0351,.9319,-1.7207;2.6699,1.6241,-1.8095;2.198,.6217,-.4052;.1936,2.361,.3193;-.1587,3.3045,.7649;-.6204,1.969,-.3128;.3658,1.6333,1.1461;1.8367,-2.3983,-1.0728;2.2194,-2.7987,-2.0301;1.9816,-1.8254,1.4703;2.4741,-1.7873,2.4597;2.7015,-2.4121,.2215;3.8318,-2.8455,.2548; 0.5675198 0.4411308 0.3126159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -659.686690033358 -659.769787479810 -0.083097446452 -660.026991953295 -0.257204473484 -660.027581108383 -0.000589155089 -660.027624257345 -0.000043148962 -660.027636442370 -0.000012185024 -660.027637766691 -0.000001324322 -660.027638201616 -0.000000434924 -660.027638452658 -0.000000251043 -660.027638580333 -0.000000127675 -660.027638620579 -0.000000040246 -660.027638630662 -0.000000010083 -660.027638635007 -0.000000004345 -660.027638636661 -0.000000001653 -660.027638636993 -0.000000000332 -660.027638637014 -0.000000000021 -660.027638637 16 0.7595 6.563475042521e+02 -3.608097644529e+03 1.254136213963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571464960 LenY= 1570773568 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7595 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 N N B C C C H C H C H H H N N C H H H C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.01001 -0.00980 0.00769 0.00355 0.00361 -0.00379 -0.00073 -0.00377 -0.00073 0.00363 0.00033 0.00033 -0.00078 -0.01649 -0.00019 0.00002 0.00001 -0.00000 0.00003 0.00018 0.00023 0.00018 0.00006 0.00019 0.00003 0.00001 0.00003 -0.00563 -0.00283 -0.00538 -0.00290 0.00444 -0.00476 -3.23439 -3.16585 11.03381 3.99063 4.05392 -4.25514 -3.24796 -4.24316 -3.24776 4.07734 1.48474 1.48041 -3.47049 -5.32865 -0.06261 0.02298 0.04393 -0.00248 0.12671 0.20711 1.03354 0.81069 0.24884 0.21153 0.15589 0.02426 0.12638 -6.33083 -12.65553 -6.04315 -12.96745 6.36593 -21.28716 -1.15411 -1.12965 3.93714 1.42396 1.44654 -1.51834 -1.15895 -1.51407 -1.15888 1.45490 0.52979 0.52825 -1.23836 -1.90139 -0.02234 0.00820 0.01568 -0.00089 0.04521 0.07390 0.36879 0.28927 0.08879 0.07548 0.05563 0.00866 0.04509 -2.25900 -4.51581 -2.15635 -4.62711 2.27152 -7.59579 -1.07887 -1.05601 3.68048 1.33113 1.35224 -1.41936 -1.08340 -1.41537 -1.08334 1.36006 0.49526 0.49381 -1.15763 -1.77745 -0.02089 0.00767 0.01465 -0.00083 0.04227 0.06908 0.34475 0.27042 0.08301 0.07056 0.05200 0.00809 0.04215 -2.11174 -4.22143 -2.01578 -4.32547 2.12344 -7.10063 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 -0.014629 -0.014452 -0.041780 -0.008918 -0.006544 0.006563 0.000679 0.006327 0.000676 -0.008985 0.001323 0.001274 0.003524 0.013019 -0.001617 -0.000722 -0.000475 -0.000500 -0.000837 -0.000494 -0.001769 -0.001157 -0.002270 -0.001276 -0.000593 -0.000581 -0.001569 -0.066651 -0.012975 -0.068291 -0.011651 -0.061942 0.016697 0.041580 0.038217 0.109388 0.035247 0.032783 -0.017539 -0.002011 -0.017183 -0.001967 0.037189 -0.000702 -0.000552 0.000611 -0.044986 0.003130 0.001573 0.001200 0.001074 0.001864 0.002335 0.002340 0.001636 0.006571 0.002739 0.001406 0.002210 0.003489 0.146183 -0.001925 0.153309 -0.004634 0.140268 0.000119 -0.026951 -0.023765 -0.067608 -0.026328 -0.026240 0.010976 0.001332 0.010856 0.001291 -0.028204 -0.000622 -0.000722 -0.004135 0.031968 -0.001514 -0.000851 -0.000726 -0.000574 -0.001027 -0.001842 -0.000571 -0.000479 -0.004301 -0.001463 -0.000814 -0.001629 -0.001920 -0.079531 0.014900 -0.085017 0.016285 -0.078326 -0.016817 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 0.016130 0.018629 0.080561 0.029685 0.031601 -0.016742 -0.001559 -0.016915 -0.001393 0.033246 -0.001168 -0.001283 -0.001891 -0.037515 -0.000660 0.000369 0.000543 0.000149 0.000637 0.000249 0.000005 0.000769 0.000595 -0.000786 -0.000516 -0.001367 -0.001041 0.097205 0.002259 0.101817 0.005175 0.093549 -0.007150 -0.007148 -0.001347 -0.020257 -0.006678 -0.005540 0.003290 -0.000396 0.002859 0.001111 -0.006195 0.000538 -0.000248 0.000076 0.007246 0.000345 0.000089 -0.000056 0.000022 0.000174 0.001686 0.000175 -0.000677 -0.000195 0.000116 -0.000080 0.000205 -0.000229 -0.027652 -0.006213 -0.020235 0.008032 -0.023182 -0.000437 -0.009584 -0.020965 -0.047062 -0.011805 -0.012319 0.005440 0.000895 0.005759 0.000729 -0.012275 -0.000192 0.000257 -0.000748 0.015085 -0.001631 0.000017 -0.000194 0.000154 0.000572 -0.002927 -0.003420 -0.001893 -0.002904 -0.000314 0.000305 -0.000519 0.001618 -0.061829 0.007121 -0.059916 0.001251 -0.058354 -0.003593 0.3827 0.0372 0.9231 0.8852 -0.3006 -0.3549 0.2643 0.953 -0.148 -0.0303 -0.0172 0.0475 -1.169 -0.665 1.834 -0.417 -0.237 0.654 -0.39 -0.222 0.612 1 N 14 -0.31 0.3486 0.8845 0.9106 -0.1587 0.3817 0.2734 0.9238 -0.2682 -0.0316 -0.0183 0.0498 -1.217 -0.704 1.921 -0.434 -0.251 0.686 -0.406 -0.235 0.641 2 N 14 0.0517 0.2208 0.974 0.9205 -0.3887 0.0392 0.3872 0.8945 -0.2233 -0.0794 -0.0767 0.156 -13.586 -13.125 26.711 -4.848 -4.683 9.531 -4.532 -4.378 8.91 3 B 11 0.1939 0.0903 0.9769 0.8749 -0.4664 -0.1305 0.4438 0.88 -0.1694 -0.0287 -0.0237 0.0525 -3.857 -3.186 7.044 -1.376 -1.137 2.513 -1.287 -1.063 2.35 4 C 13 -0.1238 0.2553 0.9589 0.8704 -0.4361 0.2285 0.4765 0.8629 -0.1682 -0.0288 -0.0238 0.0526 -3.865 -3.198 7.063 -1.379 -1.141 2.52 -1.289 -1.067 2.356 5 C 13 0.4513 0.8772 -0.164 -0.0485 0.2077 0.977 0.891 -0.433 0.1363 -0.0272 0.012 0.0152 -3.646 1.606 2.04 -1.301 0.573 0.728 -1.216 0.536 0.68 6 C 13 0.3858 0.9088 -0.1587 0.705 -0.1795 0.6861 -0.595 0.3766 0.71 -0.0028 7.0E-4 0.0021 -1.51 0.368 1.141 -0.539 0.131 0.407 -0.504 0.123 0.381 7 H 1 0.4563 0.874 -0.1669 0.1136 0.1288 0.9851 0.8825 -0.4685 -0.0405 -0.0271 0.0119 0.0152 -3.638 1.602 2.036 -1.298 0.572 0.727 -1.214 0.534 0.679 8 C 13 0.4233 0.8664 -0.2648 0.6341 -0.4921 -0.5965 0.6471 -0.0846 0.7577 -0.0029 7.0E-4 0.0022 -1.532 0.38 1.152 -0.547 0.136 0.411 -0.511 0.127 0.384 9 H 1 0.0309 0.1638 0.986 0.8888 -0.4557 0.0479 0.4572 0.8749 -0.1597 -0.0304 -0.0264 0.0568 -4.084 -3.538 7.622 -1.457 -1.262 2.72 -1.362 -1.18 2.542 10 C 13 0.4292 0.8983 -0.0945 -0.154 0.1758 0.9723 0.89 -0.4028 0.2138 -0.0012 -7.0E-4 0.002 -0.661 -0.396 1.057 -0.236 -0.141 0.377 -0.221 -0.132 0.353 11 H 1 0.4239 0.8757 -0.2311 0.2151 0.1505 0.9649 0.8798 -0.4588 -0.1245 -0.0012 -7.0E-4 0.002 -0.662 -0.394 1.055 -0.236 -0.14 0.377 -0.221 -0.131 0.352 12 H 1 0.0301 0.1632 0.9861 0.448 0.8797 -0.1593 0.8935 -0.4466 0.0467 -0.0043 -2.0E-4 0.0045 -2.271 -0.116 2.387 -0.81 -0.041 0.852 -0.758 -0.039 0.796 13 H 1 0.4342 0.885 -0.168 0.9001 -0.4338 0.0409 0.0367 0.1689 0.9849 -0.0663 0.0314 0.0348 -2.555 1.212 1.343 -0.912 0.433 0.479 -0.852 0.404 0.448 14 N 14 -0.3363 0.2424 0.91 0.932 0.2248 0.2845 -0.1356 0.9438 -0.3015 -0.0021 -0.0017 0.0037 -0.08 -0.064 0.144 -0.029 -0.023 0.052 -0.027 -0.021 0.048 15 N 14 -0.55 0.0759 0.8317 0.8206 -0.136 0.5551 0.1552 0.9878 0.0125 -9.0E-4 -7.0E-4 0.0016 -0.122 -0.097 0.219 -0.043 -0.035 0.078 -0.041 -0.032 0.073 16 C 13 0.0207 0.0933 0.9954 0.9591 -0.283 0.0065 0.2823 0.9546 -0.0953 -7.0E-4 -6.0E-4 0.0014 -0.398 -0.339 0.736 -0.142 -0.121 0.263 -0.133 -0.113 0.246 17 H 1 -0.1141 -0.0814 0.9901 0.9891 -0.1031 0.1055 0.0935 0.9913 0.0923 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.274 0.588 -0.112 -0.098 0.21 -0.105 -0.091 0.196 18 H 1 -0.2811 -0.1212 0.952 0.9347 -0.2593 0.243 0.2174 0.9582 0.1862 -0.0012 -0.001 0.0021 -0.614 -0.517 1.131 -0.219 -0.184 0.404 -0.205 -0.172 0.377 19 H 1 -0.4135 0.3911 0.8222 0.9005 0.3091 0.3059 -0.1345 0.8669 -0.48 -0.0041 2.0E-4 0.0039 -0.548 0.022 0.526 -0.195 0.008 0.188 -0.183 0.007 0.175 20 C 13 -0.1364 0.545 0.8273 0.9905 0.0873 0.1058 -0.0145 0.8339 -0.5517 -0.0029 -0.0018 0.0046 -1.522 -0.934 2.456 -0.543 -0.333 0.876 -0.508 -0.311 0.819 21 H 1 0.5128 0.3307 0.7923 0.8255 -0.4436 -0.3491 0.236 0.833 -0.5004 -0.0017 -0.0013 0.003 -0.911 -0.685 1.596 -0.325 -0.244 0.569 -0.304 -0.229 0.532 22 H 1 0.0162 0.2421 0.9701 0.9978 -0.0669 -0.0 0.0649 0.968 -0.2426 -0.005 -0.0023 0.0073 -2.683 -1.232 3.916 -0.957 -0.44 1.397 -0.895 -0.411 1.306 23 H 1 -0.5053 -0.0297 0.8624 0.8427 0.1983 0.5005 -0.1859 0.9797 -0.0752 -0.0015 -0.0014 0.0029 -0.204 -0.187 0.391 -0.073 -0.067 0.139 -0.068 -0.062 0.13 24 C 13 0.0719 -0.1173 0.9905 0.9695 0.2415 -0.0418 -0.2343 0.9633 0.1311 -9.0E-4 -7.0E-4 0.0016 -0.457 -0.383 0.84 -0.163 -0.137 0.3 -0.152 -0.128 0.28 25 H 1 -0.0367 0.1189 0.9922 0.9264 0.3764 -0.0109 -0.3748 0.9188 -0.124 -0.0017 -0.0011 0.0028 -0.907 -0.608 1.514 -0.324 -0.217 0.54 -0.302 -0.203 0.505 26 H 1 -0.0901 -0.2798 0.9558 0.9789 0.1519 0.1367 -0.1834 0.948 0.2602 -0.0024 -0.0018 0.0041 -1.265 -0.94 2.206 -0.452 -0.336 0.787 -0.422 -0.314 0.736 27 H 1 0.9082 -0.2727 0.3175 -0.2233 0.3259 0.9187 0.354 0.9052 -0.235 -0.1055 -0.0947 0.2003 -14.159 -12.713 26.872 -5.052 -4.536 9.589 -4.723 -4.241 8.964 28 C 13 0.9219 -0.29 0.257 0.3514 0.9052 -0.2391 -0.1633 0.3107 0.9364 -0.0154 -0.0029 0.0183 -8.226 -1.563 9.789 -2.935 -0.558 3.493 -2.744 -0.521 3.265 29 H 1 0.8767 -0.4013 -0.2654 0.3268 0.0919 0.9406 0.353 0.9113 -0.2117 -0.1088 -0.0979 0.2067 -14.596 -13.137 27.733 -5.208 -4.688 9.896 -4.869 -4.382 9.251 30 C 13 0.8958 -0.3921 -0.209 0.3515 0.9131 -0.2064 0.2718 0.1115 0.9559 -0.0158 -0.0029 0.0187 -8.425 -1.56 9.986 -3.006 -0.557 3.563 -2.81 -0.52 3.331 31 H 1 0.9341 -0.3534 0.051 0.0338 0.2298 0.9726 0.3554 0.9068 -0.2266 -0.0986 -0.0929 0.1915 -16.881 -15.909 32.791 -6.024 -5.677 11.701 -5.631 -5.307 10.938 32 B 11 PT7439.500S Wed Jul 3 13:51:14 2024 -14.53290 -14.41862 -14.38382 -14.38354 -10.37710 -10.37682 -10.36097 -10.34638 -10.34623 -10.29823 -10.29305 -10.28782 -10.28769 -10.28751 -6.84972 -6.79386 -1.12718 -1.01859 -0.98310 -0.96074 -0.94112 -0.91823 -0.79761 -0.79213 -0.78794 -0.78437 -0.72541 -0.67635 -0.67224 -0.66489 -0.62527 -0.61177 -0.59736 -0.57432 -0.56734 -0.56613 -0.54874 -0.54819 -0.54640 -0.49958 -0.49884 -0.49663 -0.47182 -0.46886 -0.46316 -0.45215 -0.44267 -0.43784 -0.43705 -0.43518 -0.42242 -0.42055 -0.39470 -0.36921 -0.33049 -0.28676 -0.27512 -0.24643 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1.81398 1.82728 1.83610 1.83775 1.84757 1.86049 1.87889 1.90017 1.90476 1.92353 1.93457 1.94497 1.96131 1.97080 1.98611 2.00297 2.01331 2.02676 2.03908 2.04796 2.06039 2.06920 2.09763 2.10294 2.11144 2.12257 2.13135 2.15743 2.16309 2.18428 2.19891 2.21489 2.22093 2.23326 2.24071 2.24703 2.25001 2.26576 2.26794 2.28106 2.29914 2.31064 2.32063 2.32902 2.34438 2.35809 2.38499 2.39786 2.40228 2.41300 2.42054 2.42735 2.43688 2.45638 2.48558 2.49277 2.49859 2.51321 2.52697 2.53029 2.54144 2.57098 2.58117 2.58546 2.61358 2.61676 2.62718 2.63435 2.64931 2.65193 2.66712 2.68441 2.69307 2.70762 2.71617 2.72299 2.73831 2.74134 2.75191 2.75918 2.76627 2.77209 2.78984 2.79799 2.80821 2.81509 2.82941 2.84893 2.85722 2.86413 2.88012 2.88964 2.90798 2.90927 2.91765 2.93787 2.94208 2.95453 2.95660 2.96180 2.96738 2.97415 2.97800 2.98582 2.99620 3.00578 3.01137 3.01613 3.02327 3.02726 3.03367 3.03662 3.04940 3.06063 3.06667 3.08229 3.09041 3.10364 3.10821 3.11525 3.13008 3.13275 3.14573 3.15445 3.15523 3.15812 3.16506 3.17238 3.17801 3.18444 3.19399 3.19850 3.20886 3.21673 3.22533 3.23733 3.24770 3.25982 3.26258 3.26563 3.27140 3.27796 3.28252 3.28971 3.30153 3.31576 3.32497 3.33142 3.33449 3.34618 3.36328 3.37006 3.37897 3.38839 3.39537 3.40187 3.42698 3.43491 3.43715 3.44628 3.45485 3.46130 3.47134 3.48450 3.48584 3.49755 3.51074 3.51940 3.52461 3.52783 3.53024 3.53630 3.54003 3.54625 3.55348 3.55537 3.56440 3.56635 3.58175 3.58631 3.59542 3.60493 3.61731 3.63148 3.63772 3.65052 3.65535 3.65976 3.67218 3.67462 3.68340 3.68839 3.69725 3.70736 3.71141 3.71631 3.71853 3.72811 3.76252 3.76991 3.77530 3.77690 3.77992 3.79914 3.81238 3.81673 3.82338 3.82639 3.83431 3.85899 3.86896 3.87241 3.87576 3.88085 3.89544 3.90632 3.91541 3.91780 3.92375 3.93121 3.94459 3.95176 3.95775 3.97164 3.97263 3.98591 3.99186 3.99868 4.00673 4.01530 4.04002 4.04393 4.05403 4.05732 4.06602 4.07749 4.08914 4.10716 4.11083 4.11995 4.12738 4.14758 4.15907 4.16281 4.17045 4.17578 4.18429 4.18921 4.20173 4.20984 4.22169 4.22662 4.23241 4.24679 4.25596 4.26147 4.27257 4.28664 4.29580 4.30607 4.31470 4.32683 4.33071 4.33446 4.34019 4.34844 4.35473 4.35809 4.36936 4.37887 4.40203 4.40888 4.41285 4.41782 4.42558 4.43531 4.44270 4.45004 4.45433 4.47577 4.48798 4.49227 4.52024 4.53081 4.53256 4.55250 4.57186 4.60428 4.63102 4.66441 4.67390 4.68504 4.68712 4.69338 4.69607 4.72821 4.75509 4.76042 4.76271 4.76665 4.78369 4.79662 4.80335 4.81208 4.83140 4.85005 4.85549 4.87055 4.89131 4.89581 4.92173 4.93875 4.94634 4.95236 4.95752 4.97121 4.98265 5.00065 5.00427 5.00997 5.06053 5.06455 5.07128 5.07675 5.08337 5.08865 5.09816 5.10467 5.10769 5.11169 5.12812 5.13033 5.15304 5.16349 5.17540 5.18373 5.18658 5.20729 5.22358 5.22442 5.23058 5.24274 5.24388 5.26305 5.26985 5.27625 5.28815 5.29711 5.31184 5.32175 5.33324 5.34759 5.35706 5.36985 5.37552 5.39587 5.40840 5.42605 5.42909 5.43298 5.43699 5.44912 5.45980 5.47095 5.48046 5.49084 5.49896 5.50965 5.54800 5.56063 5.57838 5.58287 5.60248 5.65326 5.66764 5.69415 5.70180 5.70626 5.71285 5.72526 5.73008 5.74355 5.76574 5.78362 5.80184 5.80586 5.81318 5.82393 5.83359 5.84060 5.86824 5.87994 5.89554 5.96516 6.02835 6.08983 6.10857 6.14052 6.15345 6.22669 6.22836 6.23678 6.29105 6.37221 6.82239 15.75726 16.23278 23.03584 23.19035 23.22181 23.26577 23.42875 23.48730 23.71709 23.73295 23.76267 23.85025 32.47751 32.75078 32.94542 33.07034 2-A. -7.3816 3.0036 0.0863 7.9697 -82.3692 -107.5313 -95.9173 2.8743 -0.2737 3.5511 12.9034 -12.2587 -0.6447 2.8743 -0.2737 3.5511 -108.8626 33.2505 -5.2879 -17.4072 44.9937 -8.6040 -23.6978 9.7192 11.0114 -1.0304 -2551.0438 -2105.6436 -686.6359 53.0544 -3.4310 89.3235 42.8021 -2.0219 11.8559 -832.8049 -505.6788 -479.9772 10.9160 -6.8080 2.4333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-660.0276386 S2=0.759467 S2-1=0. S2A=0.75007 RMSD=7.738e-09 Dipole=3.1214024,-0.2700633,-0.1244587 Quadrupole=3.8751176,-3.2066977,-0.6684199,-8.7957842,-2.0258555,-2.213515 PG=C01 [X(C10H17B2N4)] 0 -0.112030561 -0.6424750449 -1.4035148748 0 -0.1845503418 -1.3609316843 1.0755029083 0 0.4328161222 -1.0465788599 -0.1601876812 0 2.6825726657 -0.8733670498 -1.265429868 0 2.6247658777 -1.4008371897 1.0158199869 0 4.0668437061 -0.8782983037 -1.2644332305 0 2.0526524547 -0.6572560099 -2.1326105773 0 4.0076633283 -1.4174083246 1.0800195842 0 1.9516286565 -1.591974852 1.8560509854 0 4.7422897114 -1.1502481986 -0.0750676197 0 4.6052640387 -0.6653657177 -2.1880390077 0 4.4987268336 -1.6347906908 2.0286445724 0 5.8337951032 -1.1534228674 -0.0481156262 0 1.9898905853 -1.1289578864 -0.1398846752 0 1.191553289 3.0244150693 0.6897156456 0 0.5465623656 4.1319216294 0.0254355034 0 -0.0900495289 4.6801229131 0.7367464097 0 1.2998260676 4.8356545864 -0.361835329 0 -0.0960080332 3.8160296563 -0.8284267597 0 0.2375160539 2.1288598218 1.3037093393 0 0.7573246448 1.3194154862 1.8388095131 0 -0.3775551831 2.6731304494 2.0365649351 0 -0.4495678689 1.6525162516 0.5693119662 0 2.1104662206 2.3290079565 -0.176598362 0 2.8444327804 3.0336344046 -0.5980040405 0 2.6699526441 1.5721117861 0.3978080557 0 1.6051010277 1.8107692208 -1.0244675934 0 -1.4931129443 -1.2349776309 1.0886319043 0 -1.9937224887 -1.4742310062 2.0452987946 0 -1.4202976847 -0.5067079686 -1.4175530137 0 -1.8642493585 -0.1890179945 -2.3792681688 0 -2.2990090073 -0.775601881 -0.1614986067 0 -3.502773877 -0.6440604705 -0.15836498