Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 14-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 41 42 234 (5D, 7F) def2SVP 75 75 C1[X(C8H16BN2)] C1[X(C8H16BN2)] UwB97XD def2SVP FTS #pwB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 134.90999999999997 0 2 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3436,.8876,-.2516;2.0583,.062,-1.1128;2.3329,-1.2657,-.7841;1.8625,-1.7399,.4433;1.1644,-.8877,1.273;2.8952,-1.9078,-1.4633;2.0447,-2.7651,.7684;.7954,-1.2013,2.249;-.043,1.2236,1.8663;-.1751,.648,2.9362;.2766,2.3973,1.9477;.8961,.4089,.9519;-2.459,-.3327,-.4227;-2.6877,.7304,.414;-2.8813,1.6917,-.0685;-3.2416,.5144,1.3301;-2.2071,-1.6215,.1706;-2.8703,-1.7732,1.0337;-2.4029,-2.4192,-.5619;-1.1585,-1.7251,.5211;-1.7912,-.0892,-1.6757;-1.9963,-.9114,-2.3781;-2.1619,.8441,-2.1231;-.6901,-.0043,-1.5618;-1.1867,1.1685,1.2353;2.4025,.4803,-2.0602;1.1423,1.901,-.53; /usr/local/CompChem/Gaussian/g16/g16 Output=41_TMA_TS.log chk=41_TMA_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 12 1 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 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 (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 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 2 12 27 3 26 4 6 5 7 8 12 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 1.3907 1.3704 1.07 1.3951 1.0914 1.3973 1.0908 1.3791 1.0908 1.0895 1.3625 1.222 1.2191 1.5433 1.3074 1.372 1.441 1.4407 1.0929 1.0921 1.7663 1.0989 1.1006 1.1105 1.1006 1.0995 1.1102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 13 13 13 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 12 27 27 3 26 26 4 6 6 5 7 7 8 12 12 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 22 23 24 23 24 24 120.2845 119.8577 119.8577 121.3489 118.17 120.4811 117.6222 120.9912 121.3865 119.2852 121.6289 119.0812 122.1742 123.0932 114.7273 115.0483 109.6268 107.9494 112.8436 107.582 102.947 118.3636 122.3262 118.8527 118.1013 118.4776 115.3533 116.2202 116.2878 109.5163 117.0319 97.9074 95.1655 109.9566 110.0696 112.2374 108.3799 108.0083 108.0808 110.0266 109.938 112.5462 108.1625 107.9085 108.1322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 9 9 25 25 14 14 6 6 -1 -2 172.8244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9332 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 12 12 27 27 2 2 27 27 1 1 26 26 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 25 25 10 10 10 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 3 26 3 26 5 9 5 9 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 13 15 16 13 15 16 13 15 16 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 24 0.3004 -179.6987 -179.6996 0.3013 -0.2841 -172.4281 179.7159 7.5719 0.0734 -179.909 -179.9275 0.09 -0.449 -179.652 179.5333 0.3303 -178.635 0.4827 0.5885 179.7062 -0.1071 172.3153 179.0707 -8.5069 -172.4959 15.397 -42.8547 145.0382 72.8144 -99.2927 -97.4093 140.2992 21.3772 136.05 13.7585 -105.1634 15.6833 -106.6081 134.4699 -179.6389 -35.7057 70.6511 33.0201 176.9532 -76.69 40.1942 159.5222 -80.0571 -171.4672 -52.1392 68.2815 -159.5081 -40.4859 80.1144 52.2785 171.3007 -68.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 245 A 234 A 387 245 611.0396812718 27 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. saddle point Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05397 0.00065 0.00245 0.00302 0.00461 0.00617 0.00940 0.01301 0.01585 0.01777 0.01922 0.02070 0.02155 0.02373 0.02652 0.02713 0.02789 0.02873 0.03130 0.03631 0.03894 0.04675 0.05319 0.05976 0.06023 0.06135 0.06142 0.06932 0.08493 0.09820 0.10248 0.10784 0.11354 0.11921 0.12206 0.12658 0.12921 0.12981 0.13390 0.16167 0.16975 0.17355 0.17472 0.18146 0.18344 0.20087 0.20198 0.20735 0.20818 0.22190 0.22464 0.24737 0.30472 0.31032 0.32119 0.34227 0.34251 0.34682 0.34837 0.36303 0.36647 0.36675 0.36734 0.36914 0.37413 0.38469 0.40100 0.41070 0.41860 0.42950 0.43637 0.46617 0.49042 0.53718 0.58825 1.379470059e-09 -5.26781661e-08 Linear search 1 2 0.00034184 0.00000023 0.00000007 0.00000002 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 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 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 2.61138 2.56840 2.06030 2.64385 2.06189 2.64388 2.06101 2.61133 2.06189 2.06032 2.56842 2.31056 2.31057 2.91610 2.44481 2.58455 2.72269 2.72269 2.06255 2.06255 3.43710 2.07706 2.07922 2.09858 2.07922 2.07706 2.09853 2.13605 2.13758 2.00951 2.09210 2.07509 2.11594 2.05232 2.11546 2.11539 2.09208 2.11594 2.07512 2.13757 2.13609 2.00948 2.02628 1.92531 1.88831 1.92509 1.88812 1.79560 2.05770 2.10888 2.10858 2.06541 2.06553 2.01897 2.03759 2.03744 1.90187 2.05532 1.66533 1.66490 1.91866 1.92082 1.95958 1.89026 1.88541 1.88738 1.92080 1.91864 1.95962 1.89023 1.88740 1.88541 3.02355 3.14259 -0.00408 -3.13527 3.12741 -0.00378 0.00838 -2.99851 -3.12380 0.15250 -0.00039 -3.13499 3.13055 -0.00405 0.00031 -3.13052 3.13491 0.00408 -3.12726 0.00425 0.00381 3.13532 -0.00846 2.99845 3.12373 -0.15254 -2.77037 0.50986 -0.50891 2.77132 1.50179 -1.50116 -2.01598 2.16521 0.08595 2.01595 -0.08604 -2.16530 0.00032 -2.10167 2.10225 -3.13019 -0.56599 1.29320 0.56552 3.12973 -1.29427 0.71891 2.79950 -1.38040 -2.96235 -0.88176 1.22153 -2.79932 -0.71878 1.38054 0.88198 2.96252 -1.22135 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00029 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00017 -0.00006 0.00006 0.00013 0.00001 -0.00000 -0.00016 0.00014 -0.00007 -0.00016 -0.00009 -0.00008 0.00003 -0.00008 -0.00006 -0.00004 0.00033 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00057 -0.00084 -0.00011 -0.00004 -0.00007 -0.00001 0.00008 0.00023 0.00005 0.00020 0.00004 0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00008 -0.00007 -0.00003 -0.00002 0.00001 -0.00017 0.00002 -0.00016 -0.00051 -0.00033 -0.00053 -0.00036 -0.00036 -0.00019 0.00003 0.00002 0.00008 0.00015 0.00014 0.00020 -0.00022 -0.00023 -0.00017 0.00001 -0.00021 0.00016 0.00065 0.00043 0.00080 0.00055 0.00052 0.00055 -0.00010 -0.00012 -0.00010 -0.00020 -0.00016 -0.00019 0.00042 0.00045 0.00043 -0.00004 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00029 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00017 -0.00006 0.00006 0.00013 0.00001 -0.00000 -0.00016 0.00014 -0.00007 -0.00016 -0.00009 -0.00008 0.00003 -0.00008 -0.00006 -0.00004 0.00033 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00057 -0.00084 -0.00011 -0.00004 -0.00007 -0.00001 0.00008 0.00023 0.00005 0.00020 0.00004 0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00008 -0.00007 -0.00003 -0.00002 0.00001 -0.00017 0.00002 -0.00016 -0.00051 -0.00033 -0.00053 -0.00036 -0.00036 -0.00019 0.00003 0.00002 0.00008 0.00015 0.00014 0.00020 -0.00022 -0.00023 -0.00017 0.00001 -0.00021 0.00016 0.00065 0.00043 0.00080 0.00055 0.00052 0.00055 -0.00010 -0.00012 -0.00010 -0.00020 -0.00016 -0.00019 0.00042 0.00045 0.00043 2.61135 2.56839 2.06032 2.64386 2.06189 2.64386 2.06101 2.61135 2.06189 2.06032 2.56840 2.31056 2.31056 2.91608 2.44484 2.58457 2.72270 2.72270 2.06256 2.06256 3.43681 2.07707 2.07922 2.09856 2.07922 2.07706 2.09856 2.13608 2.13759 2.00948 2.09209 2.07511 2.11594 2.05231 2.11543 2.11543 2.09209 2.11594 2.07510 2.13759 2.13607 2.00948 2.02633 1.92514 1.88825 1.92514 1.88825 1.79561 2.05770 2.10872 2.10872 2.06534 2.06537 2.01888 2.03751 2.03747 1.90179 2.05525 1.66529 1.66523 1.91866 1.92081 1.95957 1.89024 1.88542 1.88741 1.92082 1.91864 1.95958 1.89024 1.88740 1.88541 3.02413 3.14175 -0.00419 -3.13531 3.12734 -0.00378 0.00846 -2.99828 -3.12375 0.15270 -0.00035 -3.13494 3.13052 -0.00407 0.00035 -3.13052 3.13494 0.00407 -3.12734 0.00418 0.00378 3.13530 -0.00845 2.99828 3.12375 -0.15270 -2.77088 0.50953 -0.50945 2.77096 1.50143 -1.50135 -2.01595 2.16524 0.08603 2.01610 -0.08590 -2.16510 0.00010 -2.10190 2.10208 -3.13018 -0.56619 1.29336 0.56618 3.13016 -1.29347 0.71946 2.80002 -1.37985 -2.96245 -0.88188 1.22143 -2.79951 -0.71894 1.38035 0.88240 2.96297 -1.22092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001677 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.564929e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 2 12 27 3 26 4 6 5 7 8 12 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 1.3819 1.3591 1.0903 1.3991 1.0911 1.3991 1.0906 1.3819 1.0911 1.0903 1.3592 1.2227 1.2227 1.5431 1.2937 1.3677 1.4408 1.4408 1.0915 1.0915 1.8188 1.0991 1.1003 1.1105 1.1003 1.0991 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 13 13 13 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 12 27 27 3 26 26 4 6 6 5 7 7 8 12 12 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 22 23 24 23 24 24 122.3866 122.4745 115.1366 119.8687 118.894 121.2346 117.589 121.2067 121.203 119.8672 121.2346 118.8954 122.4739 122.3891 115.1347 116.0974 110.312 108.1921 110.2995 108.1812 102.8805 117.8976 120.8297 120.8129 118.3395 118.3462 115.6784 116.7455 116.7368 108.9691 117.761 95.4165 95.3917 109.931 110.0548 112.2756 108.3037 108.026 108.1389 110.0538 109.9298 112.2781 108.3023 108.1401 108.0259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 9 25 14 6 -1 173.2369 -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 12 12 27 27 2 2 27 27 1 1 26 26 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 25 25 10 10 10 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 3 26 3 26 5 9 5 9 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 13 15 16 13 15 16 13 15 16 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 -0.2338 -179.6375 179.1874 -0.2163 0.4801 -171.802 -178.9805 8.7374 -0.0224 -179.6215 179.3671 -0.232 0.0178 -179.3653 179.617 0.2338 -179.179 0.2433 0.2186 179.6408 -0.4849 171.7985 178.9767 -8.7399 -158.7306 29.2129 -29.1586 158.7849 86.0465 -86.01 -115.5073 124.0575 4.9248 115.5053 -4.9299 -124.0626 0.0182 -120.417 120.4503 -179.3469 -32.4286 74.0949 32.4021 179.3204 -74.1562 41.1905 160.3996 -79.0909 -169.7303 -50.5212 69.9884 -160.389 -41.183 79.0989 50.5339 169.7399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0197555308 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 0 134.90999999999997 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3.395813 2.177424 1.090827 2.134029 2.537477 0.000000 3.304133 3.806887 3.401079 2.165434 1.089536 4.323111 2.489647 0.000000 2.553725 3.826244 4.343555 3.799760 2.503515 5.433712 4.633973 2.594122 0.000000 3.539241 4.661095 4.877782 4.008508 2.630398 5.942585 4.612601 2.198645 1.222011 0.000000 2.873097 4.242016 5.010854 4.679125 3.469079 6.084860 5.582732 3.648211 1.219101 2.059367 0.000000 1.370380 2.394603 2.807607 2.410424 1.362513 3.898331 3.380476 2.070137 1.543289 2.267593 2.308408 0.000000 3.997280 4.586712 4.895258 4.626637 4.038858 5.677310 5.255350 4.299271 3.674021 4.178464 4.533679 3.700787 0.000000 4.088971 5.030177 5.534137 5.177626 4.265563 6.453972 5.894049 4.385317 3.057299 3.561081 3.730645 3.638166 1.371994 0.000000 4.304642 5.305282 6.037089 5.877209 4.982037 6.947674 6.695444 5.220980 3.466773 4.176209 3.812449 4.117653 2.098062 1.092925 0.000000 4.864709 5.853306 6.222018 5.649780 4.624070 7.164541 6.246234 4.481698 3.319852 3.464183 4.037815 4.156244 2.098121 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4.317998 4.583413 4.794377 3.238867 4.997744 0.000000 1.090264 2.171673 3.412701 3.824298 3.290993 4.330571 4.913498 4.140333 2.640631 3.761293 2.357063 2.072398 4.293022 4.271586 4.268272 5.095007 4.901744 5.702933 5.520486 4.373821 3.731874 4.541823 3.913277 2.762238 3.100073 2.494740 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3457,.56,-1.1646;2.0772,-.612,-1.1965;2.4608,-1.2268,.0002;2.0773,-.6114,1.1968;1.3459,.5606,1.1642;3.0435,-2.1487,.0005;2.3532,-1.034,2.1641;1.036,1.0826,2.0699;-.0007,2.3516,-.0003;.1124,2.9893,1.0367;.1115,2.9882,-1.0382;.9704,1.1523,-.0003;-2.3609,-.5329,.0001;-2.6898,.7946,-.0003;-3.077,1.2045,-.9349;-3.0775,1.2048,.9339;-1.8599,-1.113,1.22;-2.4315,-.7325,2.0783;-1.969,-2.2075,1.19;-.788,-.877,1.3892;-1.8597,-1.1139,-1.2194;-1.9691,-2.2083,-1.1887;-2.4311,-.7339,-2.078;-.7878,-.8782,-1.3885;-1.1623,1.7821,.0004;2.353,-1.0351,-2.1637;1.0356,1.0814,-2.0705; 1.4815814 0.7381942 0.6778137 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 0.7849 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. 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. 8096 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.90D-14 1.19D-09 XBig12= 1.64D-01 1.07D-01. AX will form 78 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 78 vectors produced by pass 1 Test12= 1.90D-14 1.19D-09 XBig12= 1.49D-02 2.92D-02. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 78 vectors produced by pass 2 Test12= 1.90D-14 1.19D-09 XBig12= 4.53D-04 4.54D-03. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 78 vectors produced by pass 3 Test12= 1.90D-14 1.19D-09 XBig12= 8.96D-06 5.62D-04. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.90D-14 1.19D-09 XBig12= 1.06D-07 4.26D-05. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 78 vectors produced by pass 5 Test12= 1.90D-14 1.19D-09 XBig12= 1.02D-09 3.00D-06. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 78 vectors produced by pass 6 Test12= 1.90D-14 1.19D-09 XBig12= 8.19D-12 2.85D-07. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 40 vectors produced by pass 7 Test12= 1.90D-14 1.19D-09 XBig12= 6.86D-14 3.21D-08. 4 vectors produced by pass 8 Test12= 1.90D-14 1.19D-09 XBig12= 5.34D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 590 with 84 vectors. 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0.2018 0.9733 0.8896 0.4567 0.0051 -0.2951 -0.2862 0.5813 -39.6 -38.407 78.006 -14.13 -13.704 27.835 -13.209 -12.811 26.02 14 C 13 -0.3899 0.8826 0.2628 0.8487 0.4552 -0.2694 0.3574 -0.1181 0.9265 -0.0372 -0.0041 0.0413 -19.848 -2.198 22.046 -7.082 -0.784 7.867 -6.621 -0.733 7.354 15 H 1 -0.2868 0.6822 -0.6726 0.789 0.5664 0.238 -0.5433 0.4624 0.7007 -0.0369 -0.0048 0.0418 -19.713 -2.567 22.28 -7.034 -0.916 7.95 -6.575 -0.856 7.432 16 H 1 0.8904 0.3851 0.2427 -0.4539 0.7916 0.4091 -0.0346 -0.4745 0.8796 -0.008 -0.0042 0.0121 -1.068 -0.558 1.627 -0.381 -0.199 0.58 -0.356 -0.186 0.543 17 C 13 -0.2294 0.9483 0.2194 0.9692 0.2018 0.141 -0.0894 -0.245 0.9654 -0.0044 -0.0032 0.0076 -2.348 -1.706 4.054 -0.838 -0.609 1.446 -0.783 -0.569 1.352 18 H 1 -0.1932 0.6952 0.6924 0.9792 0.1807 0.0918 0.0613 -0.6957 0.7157 -0.0043 -0.002 0.0063 -2.316 -1.052 3.368 -0.826 -0.375 1.202 -0.772 -0.351 1.123 19 H 1 -0.2641 0.7946 0.5468 0.6246 0.5728 -0.5308 0.735 -0.2013 0.6475 -0.0054 -4.0E-4 0.0058 -2.869 -0.199 3.069 -1.024 -0.071 1.095 -0.957 -0.067 1.024 20 H 1 0.9284 0.2726 -0.2525 0.3612 -0.5022 0.7857 -0.0873 0.8207 0.5647 -0.0071 -0.0042 0.0113 -0.951 -0.564 1.515 -0.339 -0.201 0.541 -0.317 -0.188 0.505 21 C 13 0.0664 -0.3229 0.9441 0.9832 0.1826 -0.0067 -0.1703 0.9286 0.3296 -0.0044 -0.0019 0.0062 -2.331 -0.997 3.328 -0.832 -0.356 1.188 -0.778 -0.333 1.11 22 H 1 -0.1765 0.7508 -0.6365 0.9821 0.1778 -0.0625 -0.0663 0.6361 0.7687 -0.0045 -0.003 0.0075 -2.383 -1.596 3.979 -0.85 -0.57 1.42 -0.795 -0.533 1.327 23 H 1 0.3166 -0.2902 0.9031 0.5062 0.8569 0.0979 0.8022 -0.4261 -0.4182 -0.0051 2.0E-4 0.0049 -2.727 0.112 2.615 -0.973 0.04 0.933 -0.91 0.037 0.872 24 H 1 -0.1458 0.1643 0.9756 -0.4552 0.8644 -0.2136 0.8784 0.4753 0.0512 -0.0356 -0.0297 0.0653 -18.998 -15.856 34.854 -6.779 -5.658 12.437 -6.337 -5.289 11.626 25 H 1 0.5998 0.7171 0.3549 -0.5542 0.0525 0.8307 -0.5771 0.6949 -0.429 -0.0032 -0.0017 0.0049 -1.723 -0.909 2.633 -0.615 -0.325 0.939 -0.575 -0.303 0.878 26 H 1 2.01479185e-02 -1.90235820e+00 2.33761732e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 6 1 1 1 5 1 1 7 7 6 1 1 6 1 1 1 6 1 1 1 1 1 1 0.010123566 -0.031291370 0.001867400 -0.003166195 0.009330498 0.000104355 0.001579877 -0.002745845 -0.001712892 -0.000991964 0.001042026 0.000648371 0.000075476 -0.001440191 -0.000133733 -0.000002226 0.000063153 0.000089014 0.000076536 -0.000053157 0.000086115 0.000011609 0.000068318 0.000066951 0.002586339 -0.000676081 -0.001804403 -0.000607719 0.000385317 0.000165026 0.000369744 0.001238777 -0.002914603 -0.003519648 0.009258835 0.000083985 0.000496686 0.003720820 0.003519593 0.002619192 -0.002124288 -0.002052429 0.000523491 -0.000174973 0.000283104 0.000590770 -0.000025309 0.000190927 -0.000276462 -0.001028892 0.000478949 0.000058437 -0.000015057 -0.000049406 -0.000049458 0.000184903 0.000045829 -0.000048014 0.000233552 -0.000205283 -0.000013091 0.000132018 -0.001401334 -0.000229492 0.000040519 0.000188674 0.000087703 -0.000170217 0.000082768 -0.000464024 0.000392358 0.000499634 -0.003781116 -0.001634940 -0.001358097 0.000224665 0.000241603 -0.000250272 -0.006274682 0.015047622 0.003481758 0.031291370 0.004531147 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7815 0.7807 0.7810 0.7811 0.7812 0.7812 0.7810 open 1 1 1 -448.284584738810 -448.284594932740 -0.000010193930 -448.284595712303 -0.000000779563 -448.284595754603 -0.000000042300 -448.284595775103 -0.000000020500 -448.284595780916 -0.000000005813 -448.284595785050 -0.000000004134 -448.284595787700 -0.000000002650 -448.284595789713 -0.000000002013 -448.284595790178 -0.000000000465 -448.284595790248 -0.000000000070 -448.284595790253 -0.000000000005 -448.284595790258 -0.000000000004 -448.284595790254 0.000000000004 -448.284595790 14 0.7812 4.430203560692e+02 -2.256814944192e+03 7.550460927675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572737568 LenY= 1572677102 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. 0.7812 (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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.02379 -0.02285 0.03947 -0.02285 0.02378 -0.00333 0.00097 -0.00197 0.05441 -0.00344 -0.00343 -0.00468 0.03753 0.17303 -0.00606 -0.00606 0.00341 0.00075 0.00013 0.00310 0.00340 0.00013 0.00075 0.00310 -0.02158 0.00097 -0.00197 26.74051 -25.69265 44.36960 -25.68464 26.72795 -14.88540 4.31535 -8.82358 78.04466 -15.36066 -15.33957 -1.51052 12.12768 194.52152 -27.09316 -27.08013 3.83435 3.33452 0.56794 13.83919 3.81753 0.57307 3.33111 13.83987 -96.46320 4.31726 -8.82573 9.54168 -9.16778 15.83218 -9.16492 9.53720 -5.31148 1.53983 -3.14847 27.84828 -5.48107 -5.47354 -0.53899 4.32746 69.41012 -9.66751 -9.66286 1.36819 1.18984 0.20266 4.93817 1.36219 0.20448 1.18862 4.93841 -34.42047 1.54051 -3.14924 8.91967 -8.57014 14.80011 -8.56748 8.91549 -4.96523 1.43945 -2.94323 26.03290 -5.12376 -5.11673 -0.50386 4.04536 64.88539 -9.03730 -9.03296 1.27900 1.11228 0.18944 4.61626 1.27339 0.19115 1.11114 4.61648 -32.17666 1.44008 -2.94395 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 0.085216 -0.039361 0.137968 -0.039350 0.085218 0.005296 -0.000098 0.000018 0.028737 0.000082 0.000081 -0.007018 0.204394 0.455354 0.000853 0.000876 -0.008237 -0.003686 -0.002141 0.002481 -0.008227 -0.002141 -0.003685 0.002480 0.044183 -0.000097 0.000021 -0.012730 0.006003 -0.015652 0.006012 -0.012756 0.011600 0.000959 -0.004317 -0.002937 0.001793 0.001783 0.046886 -0.029659 -0.140724 -0.023370 -0.023350 0.002891 -0.002031 0.003455 -0.001444 0.002900 0.003461 -0.002025 -0.001437 -0.009548 0.000957 -0.004328 -0.072486 0.033358 -0.122316 0.033338 -0.072461 -0.016895 -0.000861 0.004299 -0.025801 -0.001875 -0.001865 -0.039868 -0.174734 -0.314630 0.022518 0.022474 0.005345 0.005718 -0.001314 -0.001036 0.005327 -0.001321 0.005710 -0.001043 -0.034634 -0.000860 0.004307 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 0.098141 -0.050447 0.156205 -0.050420 0.098090 -0.007680 -0.002852 0.001348 0.027341 0.002527 0.002524 0.077037 0.231175 0.378299 0.003142 0.003117 -0.001774 0.000228 -0.000955 -0.001261 -0.001775 -0.000956 0.000226 -0.001262 0.038413 -0.002853 0.001350 0.000623 0.000763 -0.000045 -0.000728 -0.000704 0.000002 -0.000725 -0.003617 -0.000033 0.001057 -0.001060 -0.000011 -0.000044 0.000146 0.024260 -0.024271 -0.000436 0.000133 0.000971 0.004151 0.000433 -0.000971 -0.000136 -0.004149 0.000018 0.000727 0.003621 -0.000884 -0.003810 -0.000030 0.003828 0.000832 -0.000008 0.001879 0.007491 -0.000020 0.005668 -0.005672 -0.000020 -0.000024 0.000072 -0.027653 0.027671 -0.009104 -0.005277 -0.005226 -0.003395 0.009098 0.005223 0.005281 0.003394 0.000016 -0.001881 -0.007488 -0.4409 0.7124 0.5459 0.287 -0.4644 0.8378 0.8504 0.5261 3.0E-4 -0.0741 -0.0718 0.1459 -9.949 -9.632 19.582 -3.55 -3.437 6.987 -3.319 -3.213 6.532 1 C 13 0.8393 0.5434 0.0136 -0.2568 0.3744 0.891 -0.4791 0.7514 -0.4538 -0.072 0.0315 0.0405 -9.663 4.232 5.431 -3.448 1.51 1.938 -3.223 1.412 1.812 2 C 13 1.0E-4 2.0E-4 1.0 -0.5286 0.8489 -1.0E-4 0.8489 0.5286 -2.0E-4 -0.1223 -0.1129 0.2352 -16.414 -15.152 31.565 -5.857 -5.406 11.263 -5.475 -5.054 10.529 3 C 13 0.8394 0.5434 -0.014 0.2568 -0.3739 0.8912 -0.479 0.7517 0.4534 -0.072 0.0315 0.0405 -9.659 4.23 5.429 -3.446 1.509 1.937 -3.222 1.411 1.811 4 C 13 -0.4409 0.7122 -0.5463 -0.2868 0.465 0.8376 0.8505 0.5259 -7.0E-4 -0.0741 -0.0718 0.1459 -9.946 -9.629 19.575 -3.549 -3.436 6.985 -3.317 -3.212 6.529 5 C 13 0.0 3.0E-4 1.0 0.8306 0.5569 -2.0E-4 -0.5569 0.8306 -2.0E-4 -0.0169 1.0E-4 0.0167 -9.014 0.078 8.936 -3.217 0.028 3.189 -3.007 0.026 2.981 6 H 1 0.599 0.6738 -0.4325 0.5648 0.0273 0.8248 -0.5676 0.7384 0.3642 -0.0028 -0.0013 0.0041 -1.485 -0.691 2.176 -0.53 -0.247 0.776 -0.495 -0.231 0.726 7 H 1 -0.305 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-42.22 85.736 -15.528 -15.065 30.593 -14.515 -14.083 28.599 14 C 13 -0.3384 0.809 0.4806 0.8343 0.4942 -0.2444 0.4352 -0.3183 0.8422 -0.0411 -0.0044 0.0455 -21.936 -2.343 24.279 -7.827 -0.836 8.663 -7.317 -0.782 8.099 15 H 1 -0.3381 0.8089 -0.4811 0.8342 0.4942 0.2446 -0.4356 0.3186 0.8419 -0.0411 -0.0044 0.0455 -21.935 -2.344 24.279 -7.827 -0.836 8.663 -7.317 -0.782 8.099 16 H 1 0.922 0.3133 0.2277 -0.3853 0.6826 0.621 0.0391 -0.6603 0.75 -0.0089 -0.0044 0.0133 -1.201 -0.589 1.79 -0.428 -0.21 0.639 -0.4 -0.197 0.597 17 C 13 -0.2364 0.8667 0.4392 0.9717 0.2115 0.1057 0.0013 -0.4517 0.8922 -0.0048 -0.0036 0.0084 -2.544 -1.933 4.476 -0.908 -0.69 1.597 -0.848 -0.645 1.493 18 H 1 -0.1234 0.5246 0.8423 0.9819 0.1876 0.0271 -0.1438 0.8304 -0.5383 -0.0047 -0.0023 0.007 -2.514 -1.225 3.739 -0.897 -0.437 1.334 -0.838 -0.409 1.247 19 H 1 -0.314 0.5685 0.7604 0.6067 0.7362 -0.2998 0.7303 -0.3672 0.5761 -0.0053 -0.0011 0.0064 -2.822 -0.588 3.409 -1.007 -0.21 1.217 -0.941 -0.196 1.137 20 H 1 0.9219 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-1.06875 -1.04020 -0.91363 -0.87141 -0.81567 -0.79729 -0.73976 -0.73708 -0.66976 -0.65740 -0.58868 -0.57752 -0.57734 -0.56895 -0.56426 -0.55424 -0.53106 -0.51108 -0.48744 -0.48080 -0.47586 -0.46721 -0.46129 -0.45858 -0.42356 -0.40683 -0.36526 -0.35515 -0.35025 -0.30080 0.01144 0.04316 0.07167 0.12642 0.14062 0.16441 0.17927 0.18554 0.18896 0.20120 0.20134 0.20237 0.20678 0.22346 0.22562 0.23186 0.24288 0.25441 0.25815 0.27576 0.27689 0.31912 0.32525 0.34376 0.34659 0.35934 0.36658 0.38514 0.41130 0.44388 0.45629 0.47125 0.49111 0.49360 0.49982 0.51169 0.52534 0.53222 0.54750 0.55576 0.55641 0.57079 0.57614 0.60405 0.60903 0.62799 0.63437 0.65096 0.67371 0.69622 0.70791 0.71655 0.72173 0.72999 0.73093 0.74014 0.74528 0.74785 0.75368 0.75716 0.77680 0.78636 0.78741 0.79822 0.80586 0.81130 0.83452 0.84004 0.84715 0.87431 0.87640 0.90494 0.92041 0.92333 0.95026 0.98038 0.99376 1.03136 1.03523 1.05410 1.07899 1.12123 1.12384 1.14125 1.18664 1.20634 1.20636 1.21863 1.27432 1.28480 1.32470 1.33228 1.35543 1.35550 1.36574 1.37256 1.40357 1.41132 1.45153 1.48564 1.53568 1.55161 1.55869 1.57669 1.60481 1.61289 1.61735 1.62248 1.67918 1.73977 1.74082 1.75021 1.76307 1.77201 1.79764 1.80485 1.82770 1.83744 1.84145 1.85200 1.85681 1.86595 1.87187 1.88624 1.90355 1.90621 1.91048 1.91817 1.92004 1.96455 1.97529 2.02002 2.02451 2.03589 2.04668 2.05124 2.05864 2.06180 2.07389 2.08543 2.08946 2.12527 2.16121 2.19086 2.21744 2.23059 2.23766 2.24796 2.28173 2.31975 2.32324 2.37049 2.37108 2.38967 2.39573 2.40164 2.41686 2.47372 2.47695 2.50410 2.52074 2.52438 2.53294 2.63185 2.66363 2.66983 2.69169 2.71396 2.71936 2.72669 2.75841 2.76039 2.78497 2.79316 2.79721 2.81544 2.89111 2.89299 2.94423 2.96453 2.98627 3.00229 3.02810 3.07362 3.08602 3.14355 3.16237 3.19920 3.20638 3.29438 3.36203 3.40709 3.73550 2-A. 1.66406807e-01 -2.01330212e+00 3.96964924e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4230 -5.1173 0.0010 5.1348 -66.5541 -80.7645 -62.3549 -2.6029 0.0010 0.0040 3.3370 -10.8733 7.5363 -2.6029 0.0010 0.0040 -5.3316 -64.9501 0.0029 -0.9935 -11.6538 0.0065 0.6014 -9.1110 0.0093 0.0012 -1604.4271 -857.4042 -458.6624 -46.9471 0.0064 -3.6341 0.0288 0.0070 0.0180 -358.1423 -305.2643 -209.5542 0.0035 0.0002 -3.3726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -448.2845958 0.781156 0. 0.750485 4.527E-9 7.003E-6 2.339849,-0.546661,-1.793188,-1.356828,-1.9661844,-6.7077372 C01 [X(C8H16B1N2)] 0.0804655 -1.3955451 -1.458443 -0.000000602 -0.000016262 0.000009538 -0.000008627 0.000003099 0.000000674 -0.000000315 -0.000001318 0.000001347 0.000005154 0.000002589 -0.000001797 0.000001098 0.000002344 -0.000003120 0.000000957 0.000003117 -0.000002400 -0.000000269 0.000000262 0.000000233 -0.000001716 0.000001031 -0.000000707 -0.000014788 0.000025428 -0.000022514 0.000005343 -0.000010740 -0.000005833 0.000004508 0.000000988 0.000002902 0.000006008 -0.000015397 0.000020467 -0.000013022 0.000005640 0.000001256 0.000005318 -0.000018810 0.000003622 0.000000359 -0.000001937 -0.000004129 -0.000004048 0.000004366 0.000000244 0.000010649 0.000001064 -0.000001917 -0.000000361 0.000000046 -0.000000553 -0.000001226 -0.000000219 0.000000144 -0.000006828 0.000002106 -0.000000570 -0.000007474 0.000001730 0.000002855 0.000001372 0.000000034 0.000000146 -0.000000209 -0.000000287 -0.000000211 0.000007855 0.000000559 0.000003055 0.000010944 0.000002603 -0.000004782 0.000000524 0.000000076 0.000000082 -0.000000603 0.000007886 0.000001966 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3915,.8209,-.2542;2.0719,-.0384,-1.0957;2.2926,-1.3643,-.7075;1.8033,-1.764,.5408;1.1302,-.8582,1.3382;2.8323,-2.0594,-1.3518;1.9508,-2.7811,.9071;.7428,-1.1201,2.3232;-.0006,1.3554,1.7842;.0221,1.0311,2.9629;.2541,2.5268,1.5436;.913,.4279,.9558;-2.4652,-.3566,-.4263;-2.7358,.5879,.5251;-2.998,1.585,.1668;-3.2083,.2376,1.4445;-2.1292,-1.6885,.0084;-2.7771,-1.984,.8457;-2.2802,-2.4033,-.8143;-1.0741,-1.7676,.3458;-1.8551,.0701,-1.6598;-2.0132,-.6884,-2.441;-2.31,1.0123,-1.9964;-.762,.2347,-1.5539;-1.1779,1.0938,1.3158;2.4366,.3392,-2.0522;1.2073,1.8651,-.508; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 75 C1[X(C8H16BN2)] 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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3915,.8209,-.2542;2.072,-.0384,-1.0957;2.2926,-1.3643,-.7075;1.8033,-1.764,.5408;1.1302,-.8582,1.3382;2.8323,-2.0594,-1.3518;1.9508,-2.7811,.9071;.7428,-1.1201,2.3232;-.0006,1.3554,1.7842;.0221,1.0311,2.9628;.2541,2.5268,1.5436;.913,.4279,.9558;-2.4652,-.3566,-.4263;-2.7358,.5879,.5251;-2.998,1.585,.1668;-3.2083,.2376,1.4445;-2.1292,-1.6885,.0084;-2.7771,-1.984,.8457;-2.2802,-2.4033,-.8143;-1.0741,-1.7676,.3458;-1.8551,.0701,-1.6598;-2.0132,-.6884,-2.441;-2.31,1.0123,-1.9964;-.762,.2347,-1.5539;-1.1779,1.0938,1.3158;2.4366,.3392,-2.0522;1.2073,1.8651,-.508; 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 12 12 12 12 12 1 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_TMA_TS.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 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 2 12 27 3 26 4 6 5 7 8 12 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 1.3819 1.3591 1.0903 1.3991 1.0911 1.3991 1.0906 1.3819 1.0911 1.0903 1.3592 1.2227 1.2227 1.5431 1.2937 1.3677 1.4408 1.4408 1.0915 1.0915 1.8188 1.0991 1.1003 1.1105 1.1003 1.0991 1.1105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 13 13 13 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 12 27 27 3 26 26 4 6 6 5 7 7 8 12 12 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 22 23 24 23 24 24 122.3866 122.4745 115.1366 119.8687 118.894 121.2346 117.589 121.2067 121.203 119.8672 121.2346 118.8954 122.4739 122.3891 115.1347 116.0974 110.312 108.1921 110.2995 108.1812 102.8805 117.8976 120.8297 120.8129 118.3395 118.3462 115.6784 116.7455 116.7368 108.9691 117.761 95.4165 95.3917 109.931 110.0548 112.2756 108.3037 108.026 108.1389 110.0538 109.9298 112.2781 108.3023 108.1401 108.0259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 9 9 25 25 14 14 6 6 -1 -2 173.2369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0571 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 12 12 27 27 2 2 27 27 1 1 26 26 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 25 25 10 10 10 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 3 26 3 26 5 9 5 9 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 13 15 16 13 15 16 13 15 16 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 24 -0.2338 -179.6375 179.1874 -0.2163 0.4801 -171.802 -178.9805 8.7374 -0.0224 -179.6215 179.3671 -0.232 0.0178 -179.3653 179.617 0.2338 -179.179 0.2433 0.2186 179.6408 -0.4849 171.7985 178.9767 -8.7399 -158.7306 29.2129 -29.1586 158.7849 86.0465 -86.01 -115.5073 124.0575 4.9248 115.5053 -4.9299 -124.0626 0.0182 -120.417 120.4503 -179.3469 -32.4286 74.0949 32.4021 179.3204 -74.1562 41.1905 160.3996 -79.0909 -169.7303 -50.5212 69.9884 -160.389 -41.183 79.0989 50.5339 169.7399 -69.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04195 0.00076 0.00284 0.00304 0.00468 0.00613 0.00859 0.01352 0.01631 0.01786 0.01835 0.02013 0.02185 0.02395 0.02406 0.02667 0.02821 0.02876 0.03027 0.03476 0.03869 0.04694 0.05397 0.05984 0.06021 0.06141 0.06156 0.07080 0.08459 0.09559 0.10168 0.10792 0.11283 0.11902 0.12326 0.12712 0.12934 0.13118 0.14003 0.16292 0.17004 0.17408 0.17484 0.18250 0.18790 0.20164 0.20206 0.20846 0.20853 0.22100 0.22151 0.24400 0.30660 0.30996 0.32120 0.34298 0.34336 0.34725 0.34773 0.36537 0.36755 0.36757 0.36886 0.36950 0.37140 0.37237 0.39162 0.40109 0.42518 0.43270 0.44148 0.47296 0.50089 0.54260 0.58010 R21 R15 R14 A18 A20 1 -0.89211 0.20733 -0.16740 -0.10749 -0.10732 D25 D28 D26 D27 R2 Angle between quadratic step and forces= 68.32 degrees. 1 2 0.00031263 0.00000025 0.00000008 0.00000002 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 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 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 2.61138 2.56840 2.06030 2.64385 2.06189 2.64388 2.06101 2.61133 2.06189 2.06032 2.56842 2.31056 2.31057 2.91610 2.44481 2.58455 2.72269 2.72269 2.06255 2.06255 3.43710 2.07706 2.07922 2.09858 2.07922 2.07706 2.09853 2.13605 2.13758 2.00951 2.09210 2.07509 2.11594 2.05232 2.11546 2.11539 2.09208 2.11594 2.07512 2.13757 2.13609 2.00948 2.02628 1.92531 1.88831 1.92509 1.88812 1.79560 2.05770 2.10888 2.10858 2.06541 2.06553 2.01897 2.03759 2.03744 1.90187 2.05532 1.66533 1.66490 1.91866 1.92082 1.95958 1.89026 1.88541 1.88738 1.92080 1.91864 1.95962 1.89023 1.88740 1.88541 3.02355 3.14259 -0.00408 -3.13527 3.12741 -0.00378 0.00838 -2.99851 -3.12380 0.15250 -0.00039 -3.13499 3.13055 -0.00405 0.00031 -3.13052 3.13491 0.00408 -3.12726 0.00425 0.00381 3.13532 -0.00846 2.99845 3.12373 -0.15254 -2.77037 0.50986 -0.50891 2.77132 1.50179 -1.50116 -2.01598 2.16521 0.08595 2.01595 -0.08604 -2.16530 0.00032 -2.10167 2.10225 -3.13019 -0.56599 1.29320 0.56552 3.12973 -1.29427 0.71891 2.79950 -1.38040 -2.96235 -0.88176 1.22153 -2.79932 -0.71878 1.38054 0.88198 2.96252 -1.22135 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00029 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00016 -0.00007 0.00006 0.00012 -0.00001 -0.00001 -0.00016 0.00014 -0.00005 -0.00017 -0.00007 -0.00010 0.00005 -0.00009 -0.00006 -0.00007 0.00034 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00048 -0.00101 -0.00009 -0.00004 -0.00006 -0.00000 0.00007 0.00022 0.00004 0.00019 0.00003 0.00004 -0.00003 -0.00001 0.00005 -0.00000 0.00004 -0.00002 -0.00008 -0.00007 -0.00003 -0.00002 0.00001 -0.00016 0.00002 -0.00015 -0.00058 -0.00042 -0.00058 -0.00042 -0.00043 -0.00027 0.00010 0.00010 0.00014 0.00017 0.00016 0.00021 -0.00020 -0.00021 -0.00016 0.00002 -0.00018 0.00021 0.00060 0.00040 0.00079 0.00038 0.00036 0.00039 -0.00021 -0.00024 -0.00021 -0.00059 -0.00056 -0.00058 -0.00003 -0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00029 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00016 -0.00007 0.00006 0.00012 -0.00002 -0.00001 -0.00016 0.00014 -0.00005 -0.00017 -0.00007 -0.00010 0.00005 -0.00009 -0.00006 -0.00007 0.00034 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00048 -0.00101 -0.00009 -0.00004 -0.00006 -0.00000 0.00007 0.00022 0.00004 0.00019 0.00003 0.00004 -0.00003 -0.00001 0.00005 -0.00000 0.00004 -0.00002 -0.00008 -0.00007 -0.00003 -0.00002 0.00001 -0.00016 0.00002 -0.00015 -0.00058 -0.00042 -0.00058 -0.00042 -0.00043 -0.00027 0.00010 0.00010 0.00014 0.00017 0.00016 0.00021 -0.00020 -0.00021 -0.00016 0.00002 -0.00018 0.00021 0.00060 0.00040 0.00079 0.00038 0.00036 0.00039 -0.00021 -0.00024 -0.00021 -0.00059 -0.00056 -0.00058 -0.00003 -0.00000 -0.00001 2.61135 2.56840 2.06032 2.64386 2.06189 2.64386 2.06101 2.61135 2.06189 2.06032 2.56840 2.31056 2.31056 2.91608 2.44484 2.58456 2.72270 2.72270 2.06256 2.06256 3.43680 2.07707 2.07922 2.09856 2.07922 2.07707 2.09856 2.13608 2.13759 2.00948 2.09209 2.07511 2.11594 2.05231 2.11543 2.11543 2.09209 2.11594 2.07510 2.13759 2.13608 2.00948 2.02634 1.92514 1.88824 1.92515 1.88824 1.79559 2.05770 2.10872 2.10873 2.06536 2.06536 2.01890 2.03750 2.03750 1.90178 2.05526 1.66527 1.66524 1.91865 1.92082 1.95957 1.89024 1.88541 1.88741 1.92081 1.91865 1.95958 1.89024 1.88741 1.88541 3.02404 3.14158 -0.00417 -3.13530 3.12735 -0.00378 0.00845 -2.99829 -3.12376 0.15268 -0.00036 -3.13494 3.13052 -0.00406 0.00036 -3.13052 3.13494 0.00407 -3.12734 0.00418 0.00378 3.13530 -0.00845 2.99829 3.12375 -0.15269 -2.77095 0.50944 -0.50950 2.77090 1.50136 -1.50143 -2.01588 2.16531 0.08610 2.01611 -0.08588 -2.16509 0.00011 -2.10188 2.10210 -3.13017 -0.56617 1.29341 0.56613 3.13013 -1.29348 0.71929 2.79986 -1.38001 -2.96257 -0.88200 1.22132 -2.79990 -0.71934 1.37996 0.88196 2.96252 -1.22136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001723 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.645997e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 2 12 27 3 26 4 6 5 7 8 12 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 1.3819 1.3591 1.0903 1.3991 1.0911 1.3991 1.0906 1.3819 1.0911 1.0903 1.3592 1.2227 1.2227 1.5431 1.2937 1.3677 1.4408 1.4408 1.0915 1.0915 1.8188 1.0991 1.1003 1.1105 1.1003 1.0991 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 4 3 3 5 4 4 8 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 13 13 13 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 12 27 27 3 26 26 4 6 6 5 7 7 8 12 12 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 22 23 24 23 24 24 122.3866 122.4745 115.1366 119.8687 118.894 121.2346 117.589 121.2067 121.203 119.8672 121.2346 118.8954 122.4739 122.3891 115.1347 116.0974 110.312 108.1921 110.2995 108.1812 102.8805 117.8976 120.8297 120.8129 118.3395 118.3462 115.6784 116.7455 116.7368 108.9691 117.761 95.4165 95.3917 109.931 110.0548 112.2756 108.3037 108.026 108.1389 110.0538 109.9298 112.2781 108.3023 108.1401 108.0259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 9 25 14 6 -1 173.2369 -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 12 12 27 27 2 2 27 27 1 1 26 26 2 2 6 6 3 3 7 7 4 4 8 8 10 10 11 11 25 25 10 10 10 11 11 11 12 12 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 3 26 3 26 5 9 5 9 4 6 4 6 5 7 5 7 8 12 8 12 1 9 1 9 1 5 1 5 1 5 13 15 16 13 15 16 13 15 16 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 -0.2338 -179.6375 179.1874 -0.2163 0.4801 -171.802 -178.9805 8.7374 -0.0224 -179.6215 179.3671 -0.232 0.0178 -179.3653 179.617 0.2338 -179.179 0.2433 0.2186 179.6408 -0.4849 171.7985 178.9767 -8.7399 -158.7306 29.2129 -29.1586 158.7849 86.0465 -86.01 -115.5073 124.0575 4.9248 115.5053 -4.9299 -124.0626 0.0182 -120.417 120.4503 -179.3469 -32.4286 74.0949 32.4021 179.3204 -74.1562 41.1905 160.3996 -79.0909 -169.7303 -50.5212 69.9884 -160.389 -41.183 79.0989 50.5339 169.7399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 234 A 234 387 245 42 41 610.4835139432 27 27 27 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 -0.0196143786 0.000000 1.381885 0.000000 2.406793 1.399064 0.000000 2.735530 2.393293 1.399079 0.000000 2.328780 2.735490 2.406761 1.381854 0.000000 3.402462 2.174412 1.090639 2.174386 3.402406 0.000000 3.825685 3.398270 2.175105 1.091103 2.134748 2.529896 0.000000 3.290986 3.824267 3.412683 2.171648 1.090275 4.330522 2.494729 0.000000 2.525518 3.812027 4.343250 3.811875 2.525317 5.433228 4.657032 2.640258 0.000000 3.502661 4.670931 4.936081 4.105075 2.727015 6.005383 4.741241 2.357163 1.222696 0.000000 2.726866 4.104979 4.935985 4.670831 3.502544 6.005309 5.608774 3.761159 1.222702 2.074916 0.000000 1.359141 2.401851 2.807403 2.401860 1.359151 3.898036 3.372974 2.072393 1.543133 2.277316 2.277150 0.000000 4.036090 4.597304 4.871453 4.597409 4.036295 5.640844 5.211296 4.293412 3.727110 4.427021 4.425975 3.733365 0.000000 4.206612 5.112097 5.533078 5.112238 4.206863 6.444694 5.784525 4.272053 3.107308 3.707363 3.706191 3.677620 1.367683 0.000000 4.475266 5.471127 6.119848 5.865800 4.937868 7.041236 6.640899 5.095123 3.413619 4.152737 3.654919 4.154189 2.098904 1.091454 0.000000 4.937994 5.866006 6.120222 5.471689 4.475982 7.041582 6.001527 4.269259 3.413883 3.656596 4.151986 4.154616 2.098810 1.091456 1.868770 0.000000 4.331407 4.646668 4.491064 3.969091 3.616801 5.157865 4.318337 3.732205 4.116997 4.555552 5.079968 3.825149 1.440787 2.411895 3.390546 2.633756 0.000000 5.143327 5.573808 5.338325 4.595779 4.095914 6.024866 4.795019 3.913900 4.443112 4.626937 5.479306 4.409787 2.088933 2.592193 3.639729 2.340941 1.099135 0.000000 4.918375 4.961182 4.690564 4.349758 4.318756 5.152138 4.583451 4.541917 5.106526 5.600251 6.024012 4.620135 2.091341 3.308949 4.169437 3.596905 1.100276 1.782781 0.000000 3.624818 3.868550 3.550585 2.884026 2.582799 4.269257 3.239231 2.762317 3.602016 3.985414 4.652001 3.023405 2.126532 2.888231 3.869518 3.127743 1.110521 1.787957 1.790157 0.000000 3.616568 3.968838 4.490819 4.646536 4.331449 5.157589 5.404016 4.901953 4.117275 5.080953 4.554770 3.825134 1.440785 2.411977 2.633911 3.390541 2.439416 3.368508 2.648235 2.830081 0.000000 4.318766 4.349783 4.690556 4.961221 4.918545 5.152096 5.594893 5.520773 5.106830 6.025013 5.599584 4.620268 2.091329 3.308971 3.597061 4.169292 2.648307 3.614525 2.378737 3.132548 1.100278 0.000000 4.095443 4.595280 5.337898 5.573560 5.143268 6.024407 6.401197 5.703087 4.443399 5.480260 4.626000 4.409627 2.088916 2.592250 2.341121 3.639680 3.368510 4.156222 3.614539 3.839464 1.099135 1.782767 0.000000 2.582671 2.883716 3.550174 3.868261 3.624782 4.268786 4.744617 4.373929 3.602517 4.652944 3.985033 3.023469 2.126540 2.888403 3.127849 3.869731 2.830024 3.839466 3.132296 2.777701 1.110494 1.790149 1.787933 0.000000 3.023387 4.202229 4.709609 4.201803 3.022872 5.756751 4.997108 3.099178 1.293740 2.038743 2.038607 2.223757 2.606901 1.818834 2.207760 2.207375 3.218046 3.500227 4.240589 3.023173 3.218844 4.241225 3.501339 3.024279 0.000000 2.134761 1.091103 2.175091 3.398272 3.825645 2.529940 4.327819 4.913467 4.657254 5.608862 4.741159 3.372960 5.211105 5.784282 6.000852 6.640965 5.404115 6.401382 5.594851 4.744920 4.317998 4.583413 4.794377 3.238867 4.997744 0.000000 1.090264 2.171673 3.412701 3.824298 3.290993 4.330571 4.913498 4.140333 2.640631 3.761293 2.357063 2.072398 4.293022 4.271586 4.268272 5.095007 4.901744 5.702933 5.520486 4.373821 3.731874 4.541823 3.913277 2.762238 3.100073 2.494740 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3457,.56,-1.1646;2.0772,-.612,-1.1965;2.4608,-1.2268,.0002;2.0773,-.6114,1.1968;1.3459,.5606,1.1642;3.0435,-2.1487,.0005;2.3532,-1.034,2.1641;1.036,1.0826,2.0699;-.0007,2.3516,-.0003;.1124,2.9893,1.0367;.1115,2.9882,-1.0382;.9704,1.1523,-.0003;-2.3609,-.5329,.0001;-2.6898,.7946,-.0003;-3.077,1.2045,-.9349;-3.0775,1.2048,.9339;-1.8599,-1.113,1.22;-2.4315,-.7325,2.0783;-1.969,-2.2075,1.19;-.788,-.877,1.3892;-1.8597,-1.1139,-1.2194;-1.9691,-2.2083,-1.1887;-2.4311,-.7339,-2.078;-.7878,-.8782,-1.3885;-1.1623,1.7821,.0004;2.353,-1.0351,-2.1637;1.0356,1.0814,-2.0705; 1.4815814 0.7381942 0.6778137 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -448.284595790263 -448.284595790 1 0.7812 4.430203566213e+02 -2.256814943839e+03 7.550460918632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572737568 LenY= 1572677102 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. 0.7812 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.90D-14 1.19D-09 XBig12= 3.75D+02 1.72D+01. AX will form 81 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 1 Test12= 1.90D-14 1.19D-09 XBig12= 3.36D+01 6.97D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 2 Test12= 1.90D-14 1.19D-09 XBig12= 8.28D-01 1.43D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 3 Test12= 1.90D-14 1.19D-09 XBig12= 1.84D-02 2.27D-02. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.90D-14 1.19D-09 XBig12= 2.72D-04 2.32D-03. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 5 Test12= 1.90D-14 1.19D-09 XBig12= 2.38D-06 1.77D-04. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 6 Test12= 1.90D-14 1.19D-09 XBig12= 1.93D-08 1.61D-05. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 39 vectors produced by pass 7 Test12= 1.90D-14 1.19D-09 XBig12= 1.60D-10 1.46D-06. 6 vectors produced by pass 8 Test12= 1.90D-14 1.19D-09 XBig12= 1.30D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.19D-09 XBig12= 1.08D-14 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.442 -47.675 133.676 0.009 0.001 115.058 210.169 -39.098 147.703 0.008 0.005 134.689 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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.02379 -0.02285 0.03947 -0.02285 0.02378 -0.00333 0.00097 -0.00197 0.05441 -0.00344 -0.00343 -0.00468 0.03753 0.17303 -0.00606 -0.00606 0.00341 0.00075 0.00013 0.00310 0.00340 0.00013 0.00075 0.00310 -0.02158 0.00097 -0.00197 26.74063 -25.69269 44.36960 -25.68466 26.72800 -14.88539 4.31536 -8.82358 78.04474 -15.36070 -15.33961 -1.51059 12.12767 194.52159 -27.09317 -27.08013 3.83434 3.33452 0.56795 13.83918 3.81754 0.57306 3.33111 13.83986 -96.46327 4.31727 -8.82577 9.54172 -9.16779 15.83218 -9.16492 9.53721 -5.31148 1.53983 -3.14847 27.84830 -5.48108 -5.47356 -0.53901 4.32745 69.41014 -9.66752 -9.66286 1.36819 1.18984 0.20266 4.93816 1.36219 0.20448 1.18862 4.93841 -34.42050 1.54051 -3.14926 8.91971 -8.57016 14.80011 -8.56748 8.91550 -4.96523 1.43945 -2.94323 26.03292 -5.12378 -5.11674 -0.50388 4.04535 64.88542 -9.03731 -9.03296 1.27900 1.11228 0.18945 4.61625 1.27339 0.19115 1.11114 4.61648 -32.17668 1.44009 -2.94396 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 0.085216 -0.039361 0.137968 -0.039350 0.085218 0.005296 -0.000098 0.000018 0.028737 0.000082 0.000081 -0.007018 0.204393 0.455354 0.000853 0.000876 -0.008237 -0.003686 -0.002141 0.002481 -0.008227 -0.002141 -0.003685 0.002480 0.044183 -0.000097 0.000021 -0.012730 0.006003 -0.015652 0.006012 -0.012756 0.011600 0.000959 -0.004317 -0.002937 0.001793 0.001783 0.046886 -0.029659 -0.140724 -0.023370 -0.023350 0.002891 -0.002031 0.003455 -0.001444 0.002900 0.003461 -0.002025 -0.001437 -0.009548 0.000957 -0.004328 -0.072486 0.033358 -0.122316 0.033338 -0.072462 -0.016895 -0.000861 0.004299 -0.025801 -0.001875 -0.001865 -0.039868 -0.174734 -0.314630 0.022518 0.022474 0.005345 0.005718 -0.001314 -0.001036 0.005327 -0.001321 0.005710 -0.001043 -0.034634 -0.000860 0.004307 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 0.098141 -0.050447 0.156205 -0.050420 0.098090 -0.007680 -0.002852 0.001348 0.027341 0.002527 0.002524 0.077037 0.231175 0.378299 0.003142 0.003117 -0.001774 0.000228 -0.000955 -0.001261 -0.001775 -0.000956 0.000226 -0.001262 0.038413 -0.002853 0.001350 0.000623 0.000763 -0.000045 -0.000728 -0.000704 0.000002 -0.000725 -0.003617 -0.000033 0.001057 -0.001060 -0.000011 -0.000044 0.000146 0.024260 -0.024271 -0.000436 0.000133 0.000971 0.004151 0.000433 -0.000971 -0.000136 -0.004149 0.000018 0.000727 0.003621 -0.000884 -0.003810 -0.000030 0.003828 0.000832 -0.000008 0.001879 0.007491 -0.000020 0.005668 -0.005672 -0.000020 -0.000024 0.000072 -0.027653 0.027671 -0.009104 -0.005277 -0.005226 -0.003395 0.009098 0.005223 0.005281 0.003394 0.000016 -0.001881 -0.007488 -0.4409 0.7124 0.5459 0.287 -0.4644 0.8378 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -448.2845958 0.781156 0. 0.750485 1.245E-9 7.003E-6 0.2287642 0.2410433 -448.0435525 -448.0426083 -448.0954289 2.3398473,-0.5466602,-1.7931871,-1.3568276,-1.9661848,-6.707738 C01 [X(C8H16B1N2)] 0.0804656 -1.3955449 -1.4584427 -0.7801533 0.18104 0.0948123 -0.0807904 0.1537548 -0.0331012 2.0220914 -0.4635255 -0.1295841 0.5687162 -0.1496986 -0.1197253 -1.1509868 0.2487868 0.0502983 -0.3887529 -0.012851 0.0766076 -0.8299608 0.1280912 0.0153511 0.891266 -0.2733421 -0.0354144 0.8203583 -0.1608307 -0.1358347 0.6769183 -0.2143395 -0.0883294 -0.4047528 0.1610768 -0.0583307 -1.0763334 0.2006561 0.0560517 -0.4272678 0.144438 0.0173617 2.1271617 -0.4638816 -0.1687301 -0.0945289 -0.0210957 0.1350562 0.0816103 0.050522 0.0539678 0.0426754 0.0332572 -0.0395812 0.0456786 -0.0382893 0.0445692 0.0915455 0.0203726 0.0097005 0.0507928 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0.000001969 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3915,.8209,-.2542;2.0719,-.0384,-1.0957;2.2926,-1.3643,-.7075;1.8033,-1.764,.5408;1.1302,-.8582,1.3382;2.8323,-2.0594,-1.3518;1.9508,-2.7811,.9071;.7428,-1.1201,2.3232;-.0006,1.3554,1.7842;.0221,1.0311,2.9629;.2541,2.5268,1.5436;.913,.4279,.9558;-2.4652,-.3566,-.4263;-2.7358,.5879,.5251;-2.998,1.585,.1668;-3.2083,.2376,1.4445;-2.1292,-1.6885,.0084;-2.7771,-1.984,.8457;-2.2802,-2.4033,-.8143;-1.0741,-1.7676,.3458;-1.8551,.0701,-1.6598;-2.0132,-.6884,-2.441;-2.31,1.0123,-1.9964;-.762,.2347,-1.5539;-1.1779,1.0938,1.3158;2.4366,.3392,-2.0522;1.2073,1.8651,-.508; Gaussian 16 14-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C8H16BN2)] 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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3915,.8209,-.2542;2.072,-.0384,-1.0957;2.2926,-1.3643,-.7075;1.8033,-1.764,.5408;1.1302,-.8582,1.3382;2.8323,-2.0594,-1.3518;1.9508,-2.7811,.9071;.7428,-1.1201,2.3232;-.0006,1.3554,1.7842;.0221,1.0311,2.9628;.2541,2.5268,1.5436;.913,.4279,.9558;-2.4652,-.3566,-.4263;-2.7358,.5879,.5251;-2.998,1.585,.1668;-3.2083,.2376,1.4445;-2.1292,-1.6885,.0084;-2.7771,-1.984,.8457;-2.2802,-2.4033,-.8143;-1.0741,-1.7676,.3458;-1.8551,.0701,-1.6598;-2.0132,-.6884,-2.441;-2.31,1.0123,-1.9964;-.762,.2347,-1.5539;-1.1779,1.0938,1.3158;2.4366,.3392,-2.0522;1.2073,1.8651,-.508; chk=41_TMA_TS.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 12 12 12 12 12 1 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 565 A 565 833 636 42 41 610.4835139432 27 27 27 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 -0.0196143786 0.000000 1.381885 0.000000 2.406793 1.399064 0.000000 2.735530 2.393293 1.399079 0.000000 2.328780 2.735490 2.406761 1.381854 0.000000 3.402462 2.174412 1.090639 2.174386 3.402406 0.000000 3.825685 3.398270 2.175105 1.091103 2.134748 2.529896 0.000000 3.290986 3.824267 3.412683 2.171648 1.090275 4.330522 2.494729 0.000000 2.525518 3.812027 4.343250 3.811875 2.525317 5.433228 4.657032 2.640258 0.000000 3.502661 4.670931 4.936081 4.105075 2.727015 6.005383 4.741241 2.357163 1.222696 0.000000 2.726866 4.104979 4.935985 4.670831 3.502544 6.005309 5.608774 3.761159 1.222702 2.074916 0.000000 1.359141 2.401851 2.807403 2.401860 1.359151 3.898036 3.372974 2.072393 1.543133 2.277316 2.277150 0.000000 4.036090 4.597304 4.871453 4.597409 4.036295 5.640844 5.211296 4.293412 3.727110 4.427021 4.425975 3.733365 0.000000 4.206612 5.112097 5.533078 5.112238 4.206863 6.444694 5.784525 4.272053 3.107308 3.707363 3.706191 3.677620 1.367683 0.000000 4.475266 5.471127 6.119848 5.865800 4.937868 7.041236 6.640899 5.095123 3.413619 4.152737 3.654919 4.154189 2.098904 1.091454 0.000000 4.937994 5.866006 6.120222 5.471689 4.475982 7.041582 6.001527 4.269259 3.413883 3.656596 4.151986 4.154616 2.098810 1.091456 1.868770 0.000000 4.331407 4.646668 4.491064 3.969091 3.616801 5.157865 4.318337 3.732205 4.116997 4.555552 5.079968 3.825149 1.440787 2.411895 3.390546 2.633756 0.000000 5.143327 5.573808 5.338325 4.595779 4.095914 6.024866 4.795019 3.913900 4.443112 4.626937 5.479306 4.409787 2.088933 2.592193 3.639729 2.340941 1.099135 0.000000 4.918375 4.961182 4.690564 4.349758 4.318756 5.152138 4.583451 4.541917 5.106526 5.600251 6.024012 4.620135 2.091341 3.308949 4.169437 3.596905 1.100276 1.782781 0.000000 3.624818 3.868550 3.550585 2.884026 2.582799 4.269257 3.239231 2.762317 3.602016 3.985414 4.652001 3.023405 2.126532 2.888231 3.869518 3.127743 1.110521 1.787957 1.790157 0.000000 3.616568 3.968838 4.490819 4.646536 4.331449 5.157589 5.404016 4.901953 4.117275 5.080953 4.554770 3.825134 1.440785 2.411977 2.633911 3.390541 2.439416 3.368508 2.648235 2.830081 0.000000 4.318766 4.349783 4.690556 4.961221 4.918545 5.152096 5.594893 5.520773 5.106830 6.025013 5.599584 4.620268 2.091329 3.308971 3.597061 4.169292 2.648307 3.614525 2.378737 3.132548 1.100278 0.000000 4.095443 4.595280 5.337898 5.573560 5.143268 6.024407 6.401197 5.703087 4.443399 5.480260 4.626000 4.409627 2.088916 2.592250 2.341121 3.639680 3.368510 4.156222 3.614539 3.839464 1.099135 1.782767 0.000000 2.582671 2.883716 3.550174 3.868261 3.624782 4.268786 4.744617 4.373929 3.602517 4.652944 3.985033 3.023469 2.126540 2.888403 3.127849 3.869731 2.830024 3.839466 3.132296 2.777701 1.110494 1.790149 1.787933 0.000000 3.023387 4.202229 4.709609 4.201803 3.022872 5.756751 4.997108 3.099178 1.293740 2.038743 2.038607 2.223757 2.606901 1.818834 2.207760 2.207375 3.218046 3.500227 4.240589 3.023173 3.218844 4.241225 3.501339 3.024279 0.000000 2.134761 1.091103 2.175091 3.398272 3.825645 2.529940 4.327819 4.913467 4.657254 5.608862 4.741159 3.372960 5.211105 5.784282 6.000852 6.640965 5.404115 6.401382 5.594851 4.744920 4.317998 4.583413 4.794377 3.238867 4.997744 0.000000 1.090264 2.171673 3.412701 3.824298 3.290993 4.330571 4.913498 4.140333 2.640631 3.761293 2.357063 2.072398 4.293022 4.271586 4.268272 5.095007 4.901744 5.702933 5.520486 4.373821 3.731874 4.541823 3.913277 2.762238 3.100073 2.494740 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3457,.56,-1.1646;2.0772,-.612,-1.1965;2.4608,-1.2268,.0002;2.0773,-.6114,1.1968;1.3459,.5606,1.1642;3.0435,-2.1487,.0005;2.3532,-1.034,2.1641;1.036,1.0826,2.0699;-.0007,2.3516,-.0003;.1124,2.9893,1.0367;.1115,2.9882,-1.0382;.9704,1.1523,-.0003;-2.3609,-.5329,.0001;-2.6898,.7946,-.0003;-3.077,1.2045,-.9349;-3.0775,1.2048,.9339;-1.8599,-1.113,1.22;-2.4315,-.7325,2.0783;-1.969,-2.2075,1.19;-.788,-.877,1.3892;-1.8597,-1.1139,-1.2194;-1.9691,-2.2083,-1.1887;-2.4311,-.7339,-2.078;-.7878,-.8782,-1.3885;-1.1623,1.7821,.0004;2.353,-1.0351,-2.1637;1.0356,1.0814,-2.0705; 1.4815814 0.7381942 0.6778137 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= 634 634 634 634 634 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -448.539274115377 -448.652221612616 -0.112947497239 -448.769468684423 -0.117247071808 -448.769666089267 -0.000197404844 -448.769716707292 -0.000050618025 -448.769727008000 -0.000010300708 -448.769728640490 -0.000001632490 -448.769729587484 -0.000000946995 -448.769730411043 -0.000000823559 -448.769731100002 -0.000000688958 -448.769731316688 -0.000000216687 -448.769731374846 -0.000000058158 -448.769731380468 -0.000000005622 -448.769731381957 -0.000000001489 -448.769731382484 -0.000000000527 -448.769731382710 -0.000000000225 -448.769731382745 -0.000000000035 -448.769731382759 -0.000000000013 -448.769731383 18 0.7794 4.460995394050e+02 -2.260847517067e+03 7.555143467144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572041154 LenY= 1571636022 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. 0.7794 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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.00797 -0.01172 0.01321 -0.01172 0.00796 -0.00311 0.00090 -0.00190 0.04203 -0.00363 -0.00362 -0.00613 0.01778 0.09377 -0.00613 -0.00613 0.00365 0.00070 0.00012 0.00319 0.00363 0.00012 0.00070 0.00319 -0.02310 0.00090 -0.00190 8.95676 -13.18097 14.84618 -13.17734 8.95029 -13.88232 4.03536 -8.49328 60.28293 -16.20819 -16.18642 -1.98070 5.74355 105.41377 -27.41187 -27.40015 4.09854 3.12917 0.51549 14.27270 4.08447 0.52063 3.12585 14.27222 -103.25582 4.03732 -8.49577 3.19599 -4.70330 5.29749 -4.70200 3.19368 -4.95356 1.43992 -3.03061 21.51045 -5.78349 -5.77572 -0.70676 2.04944 37.61425 -9.78124 -9.77706 1.46246 1.11657 0.18394 5.09285 1.45744 0.18577 1.11538 5.09268 -36.84424 1.44062 -3.03150 2.98765 -4.39670 4.95215 -4.39549 2.98549 -4.63064 1.34605 -2.83305 20.10822 -5.40647 -5.39921 -0.66069 1.91584 35.16225 -9.14362 -9.13971 1.36713 1.04378 0.17195 4.76086 1.36243 0.17366 1.04267 4.76070 -34.44243 1.34671 -2.83388 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 0.083422 -0.038394 0.135723 -0.038381 0.083422 0.005521 -0.000103 0.000696 0.032198 0.000469 0.000467 -0.016509 0.211972 0.478039 0.002536 0.002558 -0.008944 -0.003734 -0.002222 0.002032 -0.008933 -0.002222 -0.003733 0.002032 0.046446 -0.000103 0.000700 -0.011687 0.005445 -0.015982 0.005453 -0.011714 0.010768 0.000969 -0.004267 -0.003922 0.001415 0.001405 0.050885 -0.025012 -0.143810 -0.023991 -0.023971 0.002956 -0.001982 0.003513 -0.001370 0.002965 0.003520 -0.001975 -0.001363 -0.010468 0.000967 -0.004279 -0.071735 0.032949 -0.119741 0.032927 -0.071708 -0.016289 -0.000865 0.003571 -0.028276 -0.001884 -0.001872 -0.034375 -0.186960 -0.334229 0.021455 0.021413 0.005988 0.005716 -0.001291 -0.000662 0.005969 -0.001299 0.005708 -0.000669 -0.035978 -0.000864 0.003578 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 0.097561 -0.049602 0.153558 -0.049574 0.097507 -0.006489 -0.002883 0.001561 0.030365 0.002809 0.002806 0.070578 0.250602 0.404483 0.005163 0.005138 -0.001945 0.000183 -0.001008 -0.001461 -0.001946 -0.001010 0.000182 -0.001461 0.039526 -0.002884 0.001564 0.000399 0.000669 -0.000044 -0.000635 -0.000480 0.000002 -0.000662 -0.003498 -0.000037 0.001273 -0.001277 -0.000007 -0.000050 0.000154 0.022933 -0.022942 -0.000468 0.000152 0.001022 0.004483 0.000465 -0.001021 -0.000155 -0.004481 0.000019 0.000664 0.003503 -0.000737 -0.003630 -0.000029 0.003648 0.000685 -0.000007 0.001775 0.007011 -0.000022 0.005790 -0.005794 -0.000019 -0.000028 0.000077 -0.028445 0.028464 -0.009131 -0.005261 -0.005291 -0.003223 0.009125 0.005288 0.005266 0.003222 0.000015 -0.001777 -0.007008 -0.4568 0.7311 0.5067 0.2687 -0.4296 0.8621 0.848 0.53 -2.0E-4 -0.0732 -0.0712 0.1444 -9.817 -9.56 19.377 -3.503 -3.411 6.914 -3.275 -3.189 6.464 1 C 13 0.8376 0.5461 0.0137 -0.262 0.3795 0.8873 -0.4794 0.7468 -0.461 -0.0707 0.0312 0.0395 -9.49 4.187 5.304 -3.386 1.494 1.893 -3.166 1.396 1.769 2 C 13 1.0E-4 2.0E-4 1.0 -0.5278 0.8494 -1.0E-4 0.8494 0.5278 -1.0E-4 -0.1197 -0.1114 0.2311 -16.068 -14.949 31.017 -5.733 -5.334 11.068 -5.36 -4.986 10.346 3 C 13 0.8376 0.546 -0.0141 0.262 -0.3791 0.8875 -0.4793 0.7471 0.4606 -0.0707 0.0312 0.0395 -9.485 4.184 5.301 -3.385 1.493 1.892 -3.164 1.396 1.768 4 C 13 -0.4568 0.7309 -0.507 -0.2685 0.4301 0.8619 0.8481 0.5299 -2.0E-4 -0.0731 -0.0712 0.1443 -9.813 -9.557 19.37 -3.502 -3.41 6.912 -3.273 -3.188 6.461 5 C 13 0.0 3.0E-4 1.0 0.8291 0.5591 -2.0E-4 -0.5591 0.8291 -2.0E-4 -0.0163 0.0011 0.0151 -8.691 0.611 8.08 -3.101 0.218 2.883 -2.899 0.204 2.695 6 H 1 0.6212 0.6701 -0.4064 0.534 0.0176 0.8453 -0.5736 0.7421 0.3469 -0.0028 -0.0012 0.004 -1.483 -0.665 2.148 -0.529 -0.237 0.767 -0.495 -0.222 0.717 7 H 1 -0.3034 0.8011 -0.5159 0.9048 0.4119 0.1075 -0.2986 0.4342 0.8499 -0.0094 0.001 0.0084 -5.001 0.529 4.472 -1.785 0.189 1.596 -1.668 0.176 1.492 8 H 1 4.0E-4 4.0E-4 1.0 -0.4944 0.8692 -2.0E-4 0.8692 0.4944 -5.0E-4 -0.0283 -0.0212 0.0495 -4.841 -3.628 8.47 -1.728 -1.295 3.022 -1.615 -1.21 2.825 9 B 11 0.1111 -0.6206 0.7762 0.9042 -0.261 -0.3381 0.4124 0.7394 0.5321 -0.0063 -8.0E-4 0.0071 -3.378 -0.436 3.814 -1.205 -0.156 1.361 -1.127 -0.146 1.272 10 H 1 -0.1107 0.6212 0.7758 0.9044 -0.2608 0.3379 0.4122 0.739 -0.533 -0.0063 -8.0E-4 0.0071 -3.377 -0.437 3.814 -1.205 -0.156 1.361 -1.126 -0.146 1.272 11 H 1 0.8458 -0.5335 -1.0E-4 2.0E-4 1.0E-4 1.0 0.5335 0.8458 -2.0E-4 -0.061 -0.0344 0.0954 -2.353 -1.326 3.679 -0.84 -0.473 1.313 -0.785 -0.442 1.227 12 N 14 5.0E-4 -6.0E-4 1.0 -0.535 0.8448 8.0E-4 0.8448 0.535 -1.0E-4 -0.187 -0.1837 0.3707 -7.211 -7.086 14.296 -2.573 -2.528 5.101 -2.405 -2.364 4.769 13 N 14 -0.4419 0.8971 -1.0E-4 -2.0E-4 0.0 1.0 0.8971 0.4419 2.0E-4 -0.3431 -0.3342 0.6773 -46.036 -44.85 90.886 -16.427 -16.004 32.43 -15.356 -14.96 30.316 14 C 13 -0.334 0.8122 0.4783 0.8397 0.4869 -0.2405 0.4282 -0.3213 0.8446 -0.0429 -0.001 0.0439 -22.87 -0.554 23.423 -8.161 -0.198 8.358 -7.629 -0.185 7.813 15 H 1 -0.3337 0.8121 -0.4787 0.8396 0.4869 0.2407 -0.4285 0.3217 0.8443 -0.0429 -0.001 0.0439 -22.869 -0.554 23.423 -8.16 -0.198 8.358 -7.628 -0.185 7.813 16 H 1 0.9378 0.2868 0.1957 -0.3449 0.7047 0.6201 0.0399 -0.649 0.7597 -0.0096 -0.0041 0.0138 -1.293 -0.554 1.847 -0.461 -0.198 0.659 -0.431 -0.185 0.616 17 C 13 -0.2322 0.8669 0.441 0.9727 0.209 0.1013 0.0044 -0.4525 0.8918 -0.0047 -0.0037 0.0084 -2.512 -1.963 4.474 -0.896 -0.7 1.596 -0.838 -0.655 1.492 18 H 1 -0.132 0.5234 0.8418 0.9801 0.196 0.0319 -0.1483 0.8292 -0.5389 -0.0047 -0.0024 0.0071 -2.53 -1.275 3.805 -0.903 -0.455 1.358 -0.844 -0.425 1.269 19 H 1 -0.3773 0.5202 0.7662 0.5978 0.7687 -0.2275 0.7073 -0.3722 0.601 -0.0051 -0.0016 0.0066 -2.699 -0.828 3.527 -0.963 -0.295 1.258 -0.9 -0.276 1.176 20 H 1 0.9378 0.2868 -0.1958 -0.345 0.7041 -0.6207 -0.0402 0.6496 0.7592 -0.0096 -0.0041 0.0138 -1.292 -0.554 1.845 -0.461 -0.198 0.658 -0.431 -0.185 0.616 21 C 13 0.1319 -0.5229 0.8421 0.9801 0.1959 -0.0318 -0.1483 0.8296 0.5383 -0.0047 -0.0024 0.0071 -2.53 -1.275 3.805 -0.903 -0.455 1.358 -0.844 -0.425 1.269 22 H 1 -0.2321 0.8667 -0.4416 0.9727 0.2089 -0.1012 -0.0046 0.453 0.8915 -0.0047 -0.0037 0.0084 -2.511 -1.962 4.474 -0.896 -0.7 1.596 -0.838 -0.655 1.492 23 H 1 0.3775 -0.5193 0.7667 0.5976 0.7691 0.2267 0.7074 -0.3725 -0.6007 -0.0051 -0.0015 0.0066 -2.698 -0.826 3.525 -0.963 -0.295 1.258 -0.9 -0.276 1.176 24 H 1 2.0E-4 -0.001 1.0 -0.4559 0.89 0.001 0.89 0.4559 2.0E-4 -0.036 -0.0307 0.0667 -19.196 -16.388 35.585 -6.85 -5.848 12.697 -6.403 -5.467 11.87 25 H 1 0.6208 0.6703 0.4065 -0.5344 -0.0175 0.8451 -0.5736 0.7418 -0.3473 -0.0028 -0.0012 0.004 -1.484 -0.666 2.15 -0.529 -0.238 0.767 -0.495 -0.222 0.717 26 H 1 PT4108.399S 2024-07-14T17:04:39.000 -14.49060 -14.46405 -10.33784 -10.33783 -10.31505 -10.31504 -10.31358 -10.31218 -10.31207 -10.30921 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-07-14T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-448.7697314 S2=0.779432 S2-1=0. 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