Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 49 50 282 (5D, 7F) def2SVP 93 93 C1[X(C10H20BN2)] C1[X(C10H20BN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 158.93139999999994 0 2 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:1.3932,-.0993,1.2206;2.2357,.999,1.2749;2.6848,1.5875,.0918;2.245,1.0354,-1.1138;1.3997,-.0577,-1.0991;.9704,-.6339,.0521;3.354,2.4489,.1077;1.037,-.5893,2.1248;2.5449,1.3786,2.2498;2.5569,1.4497,-2.0737;1.0312,-.5128,-2.0172;-.5277,-2.3311,1.4446;.2127,-2.8909,-1.1123;-.9041,-1.5803,2.1629;-.6114,-3.6219,-1.1575;-.1464,-1.7485,-.0163;-1.107,-1.0139,-.4904;-2.3397,1.2228,-.3274;-1.2751,2.1793,-.1571;-.4437,1.7862,.4646;-.8633,2.4634,-1.1356;-1.6593,3.0895,.3289;-2.1687,.2259,-1.2653;-3.0097,-.4577,-1.3997;-1.6031,.4969,-2.16;-3.0114,.8465,.8933;-3.9114,.259,.6617;-2.3618,.2299,1.5474;-3.3199,1.745,1.4485;.3141,-2.8593,1.9326;.3543,-2.5307,-2.1462;-1.3332,-3.0749,1.3317;1.1231,-3.455,-.8368; /usr/local/CompChem/Gaussian/g16/g16 Output=43_TMA_TS.log chk=43_TMA_TS.chk Mem=24000MB NProc=16 #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 28 29 30 31 32 33 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 2 0 1 1 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 14 16 30 32 15 16 31 33 17 23 19 23 26 20 21 22 24 25 27 28 29 1.3853 1.3527 1.0884 1.3956 1.0909 1.397 1.0909 1.3819 1.091 1.357 1.089 1.5793 1.1051 1.6183 1.1071 1.1022 1.1025 1.6234 1.1039 1.1059 1.2989 1.8069 1.4413 1.3794 1.4432 1.1101 1.099 1.101 1.0921 1.0926 1.0994 1.1091 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 30 15 15 15 16 16 31 6 6 6 12 12 13 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 16 16 17 17 23 23 3 3 -1 -2 169.114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4966 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 30 30 30 32 32 32 15 15 15 31 31 31 33 33 33 6 6 6 12 12 12 13 13 13 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 17 12 13 17 6 13 17 6 13 17 6 13 17 6 12 17 6 12 17 6 12 17 18 24 25 18 24 25 18 24 25 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 29 -0.4286 -179.6488 179.1241 -0.0961 0.0263 -171.0313 -179.5498 9.3925 0.5198 -179.5805 179.7208 -0.3795 -0.2383 179.8406 179.862 -0.0592 -0.1629 179.6689 179.7601 -0.4081 0.2721 171.6414 -179.5697 -8.2004 -9.4845 -139.2382 107.2743 179.5725 49.8188 -63.6687 59.2823 -172.215 -49.4127 -64.3043 64.1984 -172.9993 178.0155 -53.4819 69.3204 -177.5652 53.5545 -70.6851 -58.3706 172.7491 48.5095 64.5416 -64.3387 171.4217 -61.4862 178.1116 58.9238 54.5971 -65.8051 175.0071 -175.0866 64.5112 -54.6766 -79.5398 41.0655 160.0654 63.2466 -176.1482 -57.1483 79.1936 -177.5487 -34.0114 -62.9528 40.3049 -176.1578 170.162 -70.0333 50.9241 -46.4561 73.3486 -165.694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 295 A 282 A 465 295 814.2233122643 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 156 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04415 0.00001 0.00159 0.00233 0.00280 0.00324 0.00368 0.00698 0.00826 0.01353 0.01663 0.01691 0.01868 0.02127 0.02199 0.02336 0.02474 0.02582 0.02749 0.02848 0.02919 0.03058 0.03257 0.03596 0.03759 0.03902 0.04127 0.04235 0.05561 0.06000 0.06027 0.06166 0.06235 0.07002 0.08890 0.09059 0.09782 0.10251 0.10321 0.10754 0.10826 0.10974 0.11524 0.11956 0.12527 0.12573 0.12851 0.12946 0.13143 0.13259 0.14131 0.15983 0.16881 0.16997 0.17242 0.17544 0.19777 0.20215 0.20519 0.21212 0.21259 0.22544 0.25157 0.25608 0.30597 0.31518 0.32557 0.32849 0.33126 0.33323 0.33669 0.34101 0.34112 0.34177 0.34315 0.34664 0.34813 0.36295 0.36586 0.36731 0.36804 0.36934 0.37792 0.38062 0.39195 0.39802 0.41455 0.44044 0.44545 0.46298 0.48761 0.49600 0.54414 2.469101312e-13 0.00000000e+00 Linear search 1 2 3 0.00158153 0.00000110 0.00000000 0.00000055 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61332 2.56582 2.05665 2.64048 2.06182 2.64079 2.06121 2.61308 2.06182 2.56583 2.05669 2.97821 2.08752 3.06562 2.09095 2.08276 2.08277 3.06578 2.08746 2.09091 2.44628 3.50432 2.72245 2.58991 2.72241 2.09917 2.07737 2.07919 2.06234 2.06236 2.07734 2.09920 2.07920 2.14005 2.12359 2.01953 2.09235 2.07400 2.11679 2.05016 2.11652 2.11649 2.09228 2.11679 2.07406 2.14015 2.12373 2.01929 2.05122 2.11253 2.11178 2.00699 1.87241 1.84541 1.96642 1.90353 1.85987 1.90361 1.84530 1.86001 2.00739 1.96599 1.87234 1.95475 1.95461 1.74637 1.99975 1.89439 1.89480 2.05719 2.01595 2.05719 1.95982 1.91862 1.92151 1.88457 1.88788 1.88965 1.87063 1.67628 1.67826 2.03847 2.03846 2.05775 1.91864 1.95966 1.92159 1.88456 1.88978 1.88784 3.09958 3.14627 -0.00839 -3.13925 3.12709 -0.00378 0.01883 -2.99140 -3.11699 0.15598 -0.00273 -3.13624 3.12787 -0.00565 0.00280 -3.12799 3.13632 0.00553 0.00823 -3.12791 3.13929 0.00314 -0.01875 2.99153 3.11770 -0.15521 -0.49655 -2.77090 1.50766 2.78098 0.50663 -1.49800 1.14294 -2.88935 -0.76861 -1.01006 1.24084 -2.92161 -3.07148 -0.82059 1.30015 3.07080 0.81984 -1.30067 -1.14345 2.88877 0.76826 1.00942 -1.24155 2.92113 -0.00907 -2.10962 2.09343 2.03225 -0.06829 -2.14843 -2.05200 2.13064 0.05051 -1.34489 0.75349 2.83374 1.21977 -2.96504 -0.88479 1.27748 3.13166 -0.57910 -1.27348 0.58070 -3.13006 2.96703 -1.21788 0.88657 -0.75149 1.34678 -2.83195 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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2.05016 2.11651 2.11649 2.09229 2.11679 2.07406 2.14014 2.12371 2.01932 2.05123 2.11245 2.11185 2.00703 1.87241 1.84539 1.96637 1.90354 1.85988 1.90360 1.84531 1.85999 2.00735 1.96603 1.87235 1.95473 1.95462 1.74638 1.99975 1.89443 1.89476 2.05720 2.01596 2.05720 1.95980 1.91862 1.92152 1.88457 1.88787 1.88966 1.87062 1.67649 1.67806 2.03848 2.03846 2.05775 1.91863 1.95968 1.92158 1.88456 1.88976 1.88784 3.09958 3.14538 -0.00837 -3.13926 3.12717 -0.00371 0.01882 -2.99140 -3.11706 0.15590 -0.00274 -3.13626 3.12788 -0.00564 0.00280 -3.12797 3.13631 0.00555 0.00825 -3.12783 3.13928 0.00320 -0.01877 2.99151 3.11762 -0.15529 -0.49753 -2.77188 1.50672 2.77999 0.50565 -1.49894 1.14300 -2.88929 -0.76858 -1.00999 1.24090 -2.92157 -3.07141 -0.82052 1.30020 3.07085 0.81990 -1.30063 -1.14341 2.88882 0.76829 1.00946 -1.24149 2.92116 -0.00728 -2.10803 2.09502 2.03420 -0.06655 -2.14669 -2.05005 2.13239 0.05225 -1.34507 0.75330 2.83357 1.21963 -2.96519 -0.88491 1.27710 3.13153 -0.57922 -1.27390 0.58053 -3.13022 2.96687 -1.21804 0.88643 -0.75162 1.34666 -2.83206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.005497 0.001582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.030141e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 14 16 30 32 15 16 31 33 17 23 19 23 26 20 21 22 24 25 27 28 29 1.3829 1.3578 1.0883 1.3973 1.0911 1.3974 1.0907 1.3828 1.0911 1.3578 1.0884 1.576 1.1047 1.6223 1.1065 1.1022 1.1022 1.6223 1.1046 1.1065 1.2945 1.8544 1.4407 1.3705 1.4406 1.1108 1.0993 1.1003 1.0913 1.0914 1.0993 1.1108 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 30 15 15 15 16 16 31 6 6 6 12 12 13 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 30 32 30 32 32 16 31 33 31 33 33 12 13 17 13 17 17 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 122.6158 121.6726 115.7107 119.8827 118.8315 121.2829 117.4653 121.2674 121.2657 119.879 121.2832 118.835 122.6217 121.6807 115.6969 117.5265 121.0388 120.9961 114.9921 107.2814 105.7341 112.6673 109.0643 106.5626 109.0689 105.7277 106.5705 115.015 112.6429 107.277 111.9989 111.9907 100.0598 114.5773 108.5404 108.5643 117.8686 115.5055 117.8685 112.2891 109.9287 110.0946 107.978 108.1674 108.269 107.1795 96.0439 96.1574 116.7958 116.7952 117.9003 109.9297 112.2805 110.0988 107.9773 108.2762 108.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 16 17 23 3 -1 177.5929 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 30 30 30 32 32 32 15 15 15 31 31 31 33 33 33 6 6 6 12 12 12 13 13 13 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 17 12 13 17 6 13 17 6 13 17 6 13 17 6 12 17 6 12 17 6 12 17 18 24 25 18 24 25 18 24 25 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 -0.4804 -179.8659 179.1691 -0.2164 1.0787 -171.3943 -178.5903 8.9367 -0.1564 -179.6936 179.2137 -0.3235 0.1606 -179.2204 179.6977 0.3168 0.4718 -179.216 179.8679 0.1801 -1.0744 171.402 178.6308 -8.8928 -28.4503 -158.7609 86.3823 159.3382 29.0276 -85.8292 65.4859 -165.5473 -44.038 -57.8719 71.0948 -167.3959 -175.9828 -47.0161 74.4932 175.9441 46.9733 -74.523 -65.5146 165.5146 44.0183 57.8353 -71.1355 167.3682 -0.5197 -120.8722 119.9449 116.4395 -3.9129 -123.0958 -117.5709 122.0766 2.8938 -77.0565 43.1715 162.3611 69.8877 -169.8843 -50.6947 73.1942 179.4308 -33.18 -72.9652 33.2714 -179.3394 169.9984 -69.7796 50.7968 -43.0575 77.1645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0268906769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:1.3932,-.0994,1.2206;2.2357,.999,1.2749;2.6848,1.5875,.0918;2.245,1.0354,-1.1138;1.3997,-.0577,-1.0991;.9704,-.6338,.0521;3.354,2.4489,.1077;1.037,-.5893,2.1248;2.5449,1.3786,2.2498;2.5569,1.4497,-2.0737;1.0312,-.5128,-2.0172;-.5277,-2.3311,1.4446;.2127,-2.8909,-1.1123;-.9041,-1.5803,2.1629;-.6114,-3.6219,-1.1575;-.1464,-1.7485,-.0163;-1.107,-1.0139,-.4904;-2.3397,1.2228,-.3274;-1.2751,2.1793,-.1571;-.4437,1.7862,.4646;-.8633,2.4634,-1.1356;-1.6593,3.0895,.3289;-2.1687,.2259,-1.2654;-3.0097,-.4577,-1.3997;-1.6031,.4969,-2.16;-3.0114,.8465,.8933;-3.9114,.259,.6617;-2.3618,.2299,1.5474;-3.3199,1.745,1.4484;.3141,-2.8593,1.9326;.3543,-2.5307,-2.1462;-1.3332,-3.0749,1.3317;1.1231,-3.455,-.8368; 0.000000 1.385341 0.000000 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3.090014 1.780578 3.327421 0.000000 C10H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:-1.3353,-.145,1.1624;-1.9165,-1.3994,1.1967;-2.2227,-2.0576,.0028;-1.9222,-1.3984,-1.1921;-1.3408,-.1441,-1.1595;-1.0319,.4895,.0009;-2.6858,-3.0452,.0035;-1.0969,.3995,2.0741;-2.1361,-1.8512,2.1652;-2.1464,-1.8494,-2.1599;-1.106,.4009,-2.0718;-.3931,2.6702,1.3675;-.4119,2.6775,-1.3625;-.0087,2.1808,2.2802;.1372,3.6298,-1.2826;-.1917,1.8229,-.0012;1.0072,1.3347,-.0104;2.5177,-.7953,-.0044;2.0583,-1.4247,-1.2161;.9694,-1.2784,-1.3803;2.5912,-1.0055,-2.0814;2.2573,-2.5062,-1.1793;2.6938,.5638,-.0155;3.033,1.0236,.9143;3.0234,1.0096,-.9555;2.0689,-1.4063,1.2206;2.6078,-.9726,2.075;.9811,-1.2589,1.3909;2.2693,-2.4879,1.1993;-1.4518,2.9313,1.5555;-.0398,2.1936,-2.2831;.1556,3.6225,1.2853;-1.4733,2.9388,-1.5344; 0.7623170 0.6673711 0.4961762 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 0.7731 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 9919 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.47D-01 8.15D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.50D-02 3.25D-02. 96 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 4.38D-04 4.43D-03. 96 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 7.74D-06 6.52D-04. 96 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 8.82D-08 3.38D-05. 96 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 8.39D-10 2.21D-06. 96 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 7.11D-12 2.15D-07. 46 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 5.12D-14 2.18D-08. 6 vectors produced by pass 8 Test12= 2.30D-14 1.00D-09 XBig12= 4.36D-16 1.59D-09. 1 vectors produced by pass 9 Test12= 2.30D-14 1.00D-09 XBig12= 2.91D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 725 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 214.260 31.740 161.336 -19.215 -3.625 163.076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 1 1 1 0.01824 -0.01697 0.02907 -0.01782 0.01905 -0.00445 -0.00244 -0.00143 0.00074 0.00074 -0.00167 -0.00532 -0.01317 0.00018 0.00045 0.06045 -0.01837 0.05136 0.00169 0.00338 0.00080 0.00027 0.19447 -0.00621 -0.00597 0.00209 0.00110 0.00350 0.00009 0.00089 0.00064 0.00019 0.00095 20.50649 -19.07255 32.68027 -20.03150 21.41317 -1.43788 -10.92516 -6.38925 3.31804 3.31835 -7.46983 -5.97822 -14.80948 0.81773 2.02212 86.71148 -82.09480 16.59569 1.89977 15.10558 3.55518 1.21656 218.62309 -27.75805 -26.68251 2.34579 4.89938 15.64306 0.41408 3.98931 2.88045 0.85427 4.25059 7.31723 -6.80556 11.66113 -7.14774 7.64075 -0.51307 -3.89837 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0.000001399 0.000000292 0.000000026 0.000000695 0.002135614 0.000442544 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7780 0.7777 0.7783 0.7781 0.7766 0.7805 0.7726 0.7798 0.7809 0.7781 0.7845 0.7781 0.7786 0.7824 0.7787 0.7785 0.7822 0.7762 0.7798 0.7778 0.7794 0.7783 0.7795 0.7782 0.7769 0.7784 0.7790 0.7833 0.7801 0.7805 0.7790 0.7779 0.7781 0.7793 0.7784 0.7783 0.7795 0.7785 0.7786 0.7792 0.7771 0.7791 0.7785 0.7779 0.7814 0.7788 0.7798 0.7764 0.7802 0.7788 0.7787 0.7771 0.7790 0.7754 0.7785 0.7781 0.7786 0.7786 0.7786 0.7781 0.7800 0.7775 0.7787 0.7787 0.7817 0.7808 0.7767 0.7796 0.7784 0.7790 0.7787 0.7786 0.7768 0.7795 0.7784 0.7774 0.7869 0.7790 0.7786 0.7787 0.7786 0.7770 0.7782 0.7772 0.7793 0.7784 0.7818 0.7790 0.7791 0.7775 0.7863 0.7794 0.7804 0.7767 0.7797 0.7737 0.7852 0.7787 0.7723 0.7808 0.7820 0.7798 0.7778 0.7747 0.7864 0.7831 0.7779 0.7780 0.7797 0.7781 0.7787 0.7771 0.7787 0.7785 0.7786 0.7786 0.7785 0.7828 0.7788 0.7785 0.7780 0.7787 0.7786 0.7763 0.7785 0.7790 0.7786 0.7785 0.7786 0.7786 0.7785 0.7786 0.7786 0.7764 0.7791 0.7786 0.7785 0.7786 0.7769 0.7791 0.7789 0.7790 0.7789 0.7781 0.7787 0.7786 0.7768 0.7790 0.7786 0.7784 0.7786 0.7786 0.7786 0.7786 open 1 1 1 -526.854552697567 -526.854560346053 -0.000007648487 -526.854560736991 -0.000000390937 -526.854560743926 -0.000000006935 -526.854560745219 -0.000000001293 -526.854560745542 -0.000000000324 -526.854560745666 -0.000000000124 -526.854560745764 -0.000000000098 -526.854560745787 -0.000000000023 -526.854560745791 -0.000000000004 -526.854560746 10 0.7786 5.204953486505e+02 -2.845420531386e+03 9.842278681932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145545092 LenY= 3145457626 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. 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1.70598 1.72178 1.72935 1.74847 1.76345 1.76641 1.77390 1.77735 1.80945 1.82060 1.83649 1.83956 1.85279 1.85598 1.86829 1.87724 1.89826 1.90379 1.90920 1.91336 1.92008 1.92056 1.93450 1.93829 1.95439 1.95905 2.00425 2.00453 2.02312 2.02365 2.03684 2.04862 2.05524 2.05911 2.07068 2.08567 2.08613 2.09086 2.09871 2.11245 2.14523 2.17602 2.18887 2.20940 2.22189 2.23898 2.25465 2.25593 2.27878 2.30115 2.31429 2.35742 2.38199 2.38731 2.39841 2.40417 2.41478 2.46493 2.46531 2.47850 2.49307 2.51258 2.52134 2.52853 2.54077 2.59128 2.60732 2.63714 2.63980 2.68101 2.70620 2.70954 2.72017 2.72981 2.76874 2.77403 2.78140 2.80022 2.80375 2.81801 2.83280 2.85118 2.88434 2.89275 2.94381 2.96718 2.98893 3.00318 3.02154 3.06016 3.07084 3.07825 3.09969 3.13521 3.14669 3.14941 3.16823 3.19963 3.21609 3.28993 3.35706 3.41200 3.73385 -14.49641 -14.46514 -10.34806 -10.34802 -10.32769 -10.32766 -10.32525 -10.32517 -10.32324 -10.31090 -10.23147 -10.23142 -6.78686 -1.06891 -1.03605 -0.91519 -0.87225 -0.81258 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0.97445 1.00114 1.00673 1.01662 1.04468 1.05809 1.10389 1.11145 1.13997 1.14502 1.16049 1.19680 1.19864 1.22013 1.23772 1.25215 1.28356 1.29036 1.31686 1.33572 1.34009 1.36350 1.37430 1.38511 1.39326 1.39407 1.42870 1.45031 1.47926 1.50919 1.51705 1.53471 1.55268 1.57607 1.61877 1.61941 1.62173 1.67010 1.67462 1.68860 1.70696 1.72291 1.73178 1.75153 1.76466 1.76903 1.77761 1.77806 1.81131 1.82250 1.84003 1.84020 1.85648 1.86146 1.87058 1.87903 1.89916 1.90399 1.91160 1.91491 1.92159 1.92290 1.93463 1.93823 1.95634 1.95941 2.00356 2.00666 2.02460 2.03053 2.03766 2.05314 2.05608 2.05984 2.07098 2.08810 2.09039 2.09217 2.10043 2.11291 2.14904 2.17799 2.18937 2.22428 2.22945 2.24254 2.25603 2.25722 2.28209 2.30390 2.31920 2.37006 2.38540 2.38985 2.39991 2.40854 2.41675 2.46666 2.46681 2.48020 2.49495 2.51332 2.52732 2.53143 2.54161 2.59256 2.60728 2.63721 2.64030 2.68307 2.71103 2.71232 2.72425 2.73251 2.77470 2.77555 2.78449 2.80216 2.80407 2.81985 2.83462 2.85187 2.88684 2.89891 2.94654 2.96966 2.98982 3.00499 3.03163 3.06014 3.07295 3.07882 3.10015 3.13563 3.14710 3.15308 3.17314 3.20109 3.21670 3.29581 3.36275 3.41322 3.73486 2-A. -6.47852882e-02 -1.89637153e+00 8.84687398e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1647 -4.8201 0.0022 4.8229 -81.5204 -86.7614 -77.5046 4.1019 0.0161 0.0017 0.4084 -4.8326 4.4242 4.1019 0.0161 0.0017 5.7771 -48.8558 -0.0913 1.2694 -11.7321 0.0538 2.2809 -18.8238 0.0412 -0.0473 -1685.3271 -1507.0359 -683.0505 28.5616 0.5169 34.0159 0.0827 -0.2157 -0.1321 -479.8561 -352.4332 -383.4383 0.1323 -0.1890 13.4718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -526.8545607 0.778628 0. 0.750396 5.926E-9 2.847E-7 1.2002909,-4.4049751,3.2046842,2.3494825,-0.2338161,-0.2806846 C01 [X(C10H20B1N2)] 0.3284926 1.8493737 0.2689469 0.000000149 0.000000108 -0.000000310 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AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:1.0211,-.2018,1.4917;1.751,.9289,1.8096;2.3991,1.6457,.8004;2.2765,1.1707,-.5081;1.5319,.0333,-.7611;.8919,-.6555,.2185;2.9848,2.5377,1.0263;.5159,-.7894,2.2558;1.8157,1.237,2.8543;2.7671,1.6748,-1.3421;1.4273,-.3694,-1.7668;-.3286,-2.8282,1.1242;.283,-2.5601,-1.5229;-.83,-2.3777,1.9994;-.3984,-3.4115,-1.6829;-.1062,-1.8242,-.1304;-1.1936,-1.1459,-.3126;-2.355,1.1928,-.3212;-1.5591,1.8578,-1.3211;-.4922,1.5508,-1.2831;-1.9442,1.6231,-2.3236;-1.6076,2.9478,-1.1795;-2.7134,-.1101,-.5499;-3.308,-.5997,.2232;-2.8896,-.3969,-1.5881;-2.1026,1.5929,1.0396;-2.87,1.1696,1.7031;-1.1097,1.2509,1.4018;-2.1397,2.6892,1.1244;.6163,-3.2788,1.4826;.192,-1.93,-2.4256;-.9743,-3.6632,.807;1.3089,-2.9745,-1.5134; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 93 C1[X(C10H20BN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:1.0211,-.2018,1.4917;1.751,.9289,1.8096;2.3991,1.6457,.8004;2.2765,1.1707,-.5081;1.5319,.0333,-.7611;.8919,-.6555,.2185;2.9848,2.5377,1.0263;.5159,-.7894,2.2559;1.8157,1.237,2.8543;2.7671,1.6748,-1.3421;1.4273,-.3694,-1.7668;-.3286,-2.8282,1.1242;.283,-2.5601,-1.5229;-.83,-2.3777,1.9994;-.3984,-3.4115,-1.6829;-.1062,-1.8242,-.1304;-1.1936,-1.1459,-.3126;-2.355,1.1928,-.3212;-1.5591,1.8578,-1.3211;-.4922,1.5508,-1.2831;-1.9442,1.6231,-2.3236;-1.6076,2.9478,-1.1795;-2.7134,-.1101,-.5499;-3.308,-.5997,.2232;-2.8896,-.3969,-1.5881;-2.1026,1.5929,1.0396;-2.87,1.1696,1.7031;-1.1097,1.2509,1.4018;-2.1397,2.6892,1.1244;.6163,-3.2788,1.4826;.192,-1.93,-2.4256;-.9743,-3.6632,.807;1.3089,-2.9745,-1.5134; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 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: "43_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 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 14 16 30 32 15 16 31 33 17 23 19 23 26 20 21 22 24 25 27 28 29 1.3829 1.3578 1.0883 1.3973 1.0911 1.3974 1.0907 1.3828 1.0911 1.3578 1.0884 1.576 1.1047 1.6223 1.1065 1.1022 1.1022 1.6223 1.1046 1.1065 1.2945 1.8544 1.4407 1.3705 1.4406 1.1108 1.0993 1.1003 1.0913 1.0914 1.0993 1.1108 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 30 15 15 15 16 16 31 6 6 6 12 12 13 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 30 32 30 32 32 16 31 33 31 33 33 12 13 17 13 17 17 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 122.6158 121.6726 115.7107 119.8827 118.8315 121.2829 117.4653 121.2674 121.2657 119.879 121.2832 118.835 122.6217 121.6807 115.6969 117.5265 121.0388 120.9961 114.9921 107.2814 105.7341 112.6673 109.0643 106.5626 109.0689 105.7277 106.5705 115.015 112.6429 107.277 111.9989 111.9907 100.0598 114.5773 108.5404 108.5643 117.8686 115.5055 117.8685 112.2891 109.9287 110.0946 107.978 108.1674 108.269 107.1795 96.0439 96.1574 116.7958 116.7952 117.9003 109.9297 112.2805 110.0988 107.9773 108.2762 108.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 16 16 17 17 23 23 3 3 -1 -2 177.5929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2682 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 30 30 30 32 32 32 15 15 15 31 31 31 33 33 33 6 6 6 12 12 12 13 13 13 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 17 12 13 17 6 13 17 6 13 17 6 13 17 6 12 17 6 12 17 6 12 17 18 24 25 18 24 25 18 24 25 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 29 -0.4804 -179.8659 179.1691 -0.2164 1.0787 -171.3943 -178.5903 8.9367 -0.1564 -179.6936 179.2137 -0.3235 0.1606 -179.2204 179.6977 0.3168 0.4718 -179.216 179.8679 0.1801 -1.0744 171.402 178.6308 -8.8928 -28.4503 -158.7609 86.3823 159.3382 29.0276 -85.8292 65.4859 -165.5473 -44.038 -57.8719 71.0948 -167.3959 -175.9828 -47.0161 74.4932 175.9441 46.9733 -74.523 -65.5146 165.5146 44.0183 57.8353 -71.1355 167.3682 -0.5197 -120.8722 119.9449 116.4395 -3.9129 -123.0958 -117.5709 122.0766 2.8938 -77.0565 43.1715 162.3611 69.8877 -169.8843 -50.6947 73.1942 179.4308 -33.18 -72.9652 33.2714 -179.3394 169.9984 -69.7796 50.7968 -43.0575 77.1645 -162.259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04060 0.00010 0.00172 0.00218 0.00264 0.00303 0.00318 0.00659 0.00801 0.01292 0.01638 0.01649 0.01778 0.01996 0.02080 0.02244 0.02400 0.02501 0.02660 0.02839 0.02841 0.02923 0.03207 0.03327 0.03771 0.03790 0.04096 0.04142 0.05460 0.05990 0.06028 0.06141 0.06155 0.06999 0.08179 0.08697 0.09963 0.10221 0.10274 0.10735 0.10805 0.10902 0.11530 0.11935 0.12404 0.12655 0.12887 0.13163 0.13184 0.13360 0.14036 0.16153 0.16952 0.17175 0.17491 0.17675 0.19840 0.20092 0.20551 0.20680 0.21281 0.22551 0.25502 0.26797 0.30568 0.31799 0.32522 0.33009 0.33038 0.33407 0.33484 0.34094 0.34181 0.34303 0.34346 0.34685 0.34735 0.36566 0.36723 0.36751 0.36897 0.36913 0.37965 0.38362 0.39225 0.40082 0.42377 0.43875 0.44366 0.47421 0.47891 0.49990 0.54321 R22 R21 R12 D38 D41 1 -0.88911 0.20112 -0.17584 0.08807 -0.08788 D35 D47 A46 R2 R10 Angle between quadratic step and forces= 81.77 degrees. 1 2 0.00017325 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61332 2.56582 2.05665 2.64048 2.06182 2.64079 2.06121 2.61308 2.06182 2.56583 2.05669 2.97821 2.08752 3.06562 2.09095 2.08276 2.08277 3.06578 2.08746 2.09091 2.44628 3.50432 2.72245 2.58991 2.72241 2.09917 2.07737 2.07919 2.06234 2.06236 2.07734 2.09920 2.07920 2.14005 2.12359 2.01953 2.09235 2.07400 2.11679 2.05016 2.11652 2.11649 2.09228 2.11679 2.07406 2.14015 2.12373 2.01929 2.05122 2.11253 2.11178 2.00699 1.87241 1.84541 1.96642 1.90353 1.85987 1.90361 1.84530 1.86001 2.00739 1.96599 1.87234 1.95475 1.95461 1.74637 1.99975 1.89439 1.89480 2.05719 2.01595 2.05719 1.95982 1.91862 1.92151 1.88457 1.88788 1.88965 1.87063 1.67628 1.67826 2.03847 2.03846 2.05775 1.91864 1.95966 1.92159 1.88456 1.88978 1.88784 3.09958 3.14627 -0.00839 -3.13925 3.12709 -0.00378 0.01883 -2.99140 -3.11699 0.15598 -0.00273 -3.13624 3.12787 -0.00565 0.00280 -3.12799 3.13632 0.00553 0.00823 -3.12791 3.13929 0.00314 -0.01875 2.99153 3.11770 -0.15521 -0.49655 -2.77090 1.50766 2.78098 0.50663 -1.49800 1.14294 -2.88935 -0.76861 -1.01006 1.24084 -2.92161 -3.07148 -0.82059 1.30015 3.07080 0.81984 -1.30067 -1.14345 2.88877 0.76826 1.00942 -1.24155 2.92113 -0.00907 -2.10962 2.09343 2.03225 -0.06829 -2.14843 -2.05200 2.13064 0.05051 -1.34489 0.75349 2.83374 1.21977 -2.96504 -0.88479 1.27748 3.13166 -0.57910 -1.27348 0.58070 -3.13006 2.96703 -1.21788 0.88657 -0.75149 1.34678 -2.83195 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00021 0.00018 0.00018 0.00022 0.00019 0.00019 0.00022 0.00019 0.00019 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00007 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 2.61332 2.56582 2.05665 2.64048 2.06182 2.64078 2.06121 2.61308 2.06182 2.56583 2.05669 2.97821 2.08752 3.06562 2.09095 2.08277 2.08277 3.06578 2.08746 2.09091 2.44628 3.50432 2.72244 2.58990 2.72241 2.09917 2.07737 2.07919 2.06234 2.06236 2.07734 2.09920 2.07920 2.14005 2.12359 2.01953 2.09235 2.07400 2.11679 2.05015 2.11652 2.11649 2.09228 2.11679 2.07406 2.14015 2.12372 2.01930 2.05122 2.11252 2.11178 2.00700 1.87241 1.84540 1.96641 1.90353 1.85987 1.90361 1.84530 1.86000 2.00739 1.96599 1.87234 1.95475 1.95461 1.74638 1.99975 1.89439 1.89480 2.05720 2.01596 2.05720 1.95981 1.91862 1.92151 1.88457 1.88788 1.88965 1.87062 1.67632 1.67823 2.03848 2.03846 2.05775 1.91863 1.95967 1.92159 1.88456 1.88977 1.88784 3.09957 3.14621 -0.00838 -3.13925 3.12710 -0.00377 0.01882 -2.99140 -3.11700 0.15597 -0.00273 -3.13625 3.12787 -0.00565 0.00280 -3.12798 3.13632 0.00553 0.00824 -3.12790 3.13929 0.00315 -0.01875 2.99153 3.11769 -0.15522 -0.49664 -2.77098 1.50758 2.78089 0.50655 -1.49808 1.14296 -2.88934 -0.76860 -1.01005 1.24085 -2.92161 -3.07147 -0.82058 1.30015 3.07080 0.81984 -1.30067 -1.14345 2.88878 0.76827 1.00942 -1.24154 2.92113 -0.00886 -2.10944 2.09362 2.03247 -0.06810 -2.14823 -2.05178 2.13083 0.05070 -1.34490 0.75347 2.83373 1.21979 -2.96502 -0.88477 1.27744 3.13166 -0.57909 -1.27355 0.58067 -3.13008 2.96705 -1.21786 0.88660 -0.75145 1.34682 -2.83190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000591 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071284e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 17 18 18 18 19 19 19 23 23 26 26 26 2 6 8 3 9 4 7 5 10 6 11 16 14 16 30 32 15 16 31 33 17 23 19 23 26 20 21 22 24 25 27 28 29 1.3829 1.3578 1.0883 1.3973 1.0911 1.3974 1.0907 1.3828 1.0911 1.3578 1.0884 1.576 1.1047 1.6223 1.1065 1.1022 1.1022 1.6223 1.1046 1.1065 1.2945 1.8544 1.4407 1.3705 1.4406 1.1108 1.0993 1.1003 1.0913 1.0914 1.0993 1.1108 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 30 15 15 15 16 16 31 6 6 6 12 12 13 19 19 23 18 18 18 20 20 21 17 17 17 18 18 24 18 18 18 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 30 32 30 32 32 16 31 33 31 33 33 12 13 17 13 17 17 23 26 26 20 21 22 21 22 22 18 24 25 24 25 25 27 28 29 28 29 29 122.6158 121.6726 115.7107 119.8827 118.8315 121.2829 117.4653 121.2674 121.2657 119.879 121.2832 118.835 122.6217 121.6807 115.6969 117.5265 121.0388 120.9961 114.9921 107.2814 105.7341 112.6673 109.0643 106.5626 109.0689 105.7277 106.5705 115.015 112.6429 107.277 111.9989 111.9907 100.0598 114.5773 108.5404 108.5643 117.8686 115.5055 117.8685 112.2891 109.9287 110.0946 107.978 108.1674 108.269 107.1795 96.0439 96.1574 116.7958 116.7952 117.9003 109.9297 112.2805 110.0988 107.9773 108.2762 108.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 16 17 23 3 -1 177.5929 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 30 30 30 32 32 32 15 15 15 31 31 31 33 33 33 6 6 6 12 12 12 13 13 13 23 23 23 26 26 26 19 19 19 26 26 26 19 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 17 12 13 17 6 13 17 6 13 17 6 13 17 6 12 17 6 12 17 6 12 17 18 24 25 18 24 25 18 24 25 20 21 22 20 21 22 17 24 25 17 24 25 27 28 29 27 28 -0.4804 -179.8659 179.1691 -0.2164 1.0787 -171.3943 -178.5903 8.9367 -0.1564 -179.6936 179.2137 -0.3235 0.1606 -179.2204 179.6977 0.3168 0.4718 -179.216 179.8679 0.1801 -1.0744 171.402 178.6308 -8.8928 -28.4503 -158.7609 86.3823 159.3382 29.0276 -85.8292 65.4859 -165.5473 -44.038 -57.8719 71.0948 -167.3959 -175.9828 -47.0161 74.4932 175.9441 46.9733 -74.523 -65.5146 165.5146 44.0183 57.8353 -71.1355 167.3682 -0.5197 -120.8722 119.9449 116.4395 -3.9129 -123.0958 -117.5709 122.0766 2.8938 -77.0565 43.1715 162.3611 69.8877 -169.8843 -50.6947 73.1942 179.4308 -33.18 -72.9652 33.2714 -179.3394 169.9984 -69.7796 50.7968 -43.0575 77.1645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 295 A 282 A 282 465 295 50 49 813.8689675634 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262137667 0.000000 1.382909 0.000000 2.406302 1.397282 0.000000 2.731106 2.388804 1.397443 0.000000 2.321886 2.731051 2.406287 1.382781 0.000000 1.357776 2.404193 2.811752 2.404151 1.357779 0.000000 3.402648 2.173528 1.090748 2.173656 3.402611 3.902499 0.000000 1.088332 2.162733 3.405137 3.818533 3.288007 2.076093 4.321761 0.000000 2.134975 1.091071 2.173960 3.394484 3.821036 3.373754 2.529975 2.480687 0.000000 3.821088 3.394458 2.174106 1.091067 2.134894 3.373723 2.530111 4.907727 4.325179 0.000000 3.287933 3.818503 3.405232 2.162720 1.088355 2.075961 4.321859 4.145879 4.907698 2.480755 0.000000 2.975722 4.348683 5.249952 5.044064 3.899273 2.651582 6.307326 2.480027 4.910910 5.995297 4.181705 0.000000 3.897926 5.043200 5.250202 4.350015 2.977555 2.651526 6.307608 4.179488 5.993858 4.913001 2.483532 2.730015 0.000000 2.901467 4.198928 5.296446 5.341203 4.360202 3.017017 6.297682 2.097515 4.560225 6.366080 4.828251 1.104667 3.698410 0.000000 4.732312 5.971319 6.290325 5.434285 4.054907 3.588248 7.360626 4.819187 6.862656 6.000530 3.548830 2.867891 1.102154 3.848914 0.000000 2.556174 3.846098 4.379869 3.845658 2.555641 1.576000 5.469783 2.674299 4.687487 4.686865 2.673095 1.622254 1.622341 2.316518 2.239437 0.000000 3.008656 4.180898 4.684024 4.176942 3.003371 2.207324 5.729006 3.105920 4.976293 4.970277 3.096223 2.375497 2.375921 2.644801 2.764535 1.294515 0.000000 4.077950 4.633499 4.905585 4.635353 4.079953 3.774957 5.669055 4.337355 5.242156 5.245062 4.340033 4.729085 4.742085 4.523189 5.184763 3.767720 2.611224 0.000000 4.337194 4.649834 4.495903 3.980591 3.632722 3.833367 5.159417 4.910000 5.404485 4.330126 3.752003 5.427017 4.790800 5.431067 5.407690 4.133463 3.189488 1.440656 0.000000 3.614026 3.870877 3.565085 2.900182 2.583068 3.006386 4.289187 4.360858 4.747948 3.262221 2.757798 4.999753 4.190170 5.130439 4.979174 3.587174 2.950564 2.126824 1.110830 0.000000 5.165271 5.587506 5.350195 4.616878 4.129455 4.438266 6.029410 5.730972 6.410675 4.812759 3.955655 5.857635 4.806313 5.994664 5.305339 4.480180 3.503532 2.088915 1.099299 1.787796 0.000000 4.895455 4.928576 4.655016 4.323838 4.304191 4.602842 5.111152 5.502534 5.560324 4.559102 4.534272 6.348666 5.833479 6.250655 6.492768 5.111422 4.204927 2.091708 1.100258 1.790715 1.782509 0.000000 4.257105 5.155357 5.571706 5.151822 4.252948 3.726437 6.478028 4.331526 5.823699 5.817999 4.323538 3.984721 3.990909 3.897195 4.188276 3.148241 1.854406 1.370519 2.408258 2.868720 2.596442 3.312080 0.000000 4.528687 5.517941 6.160120 5.903940 4.979408 4.200360 7.077356 4.334786 6.045555 6.673159 5.141594 3.828165 4.448254 3.529425 4.472640 3.446151 2.248561 2.101885 3.388677 3.849986 3.645142 4.176611 1.091343 0.000000 4.981624 5.902314 6.152045 5.505682 4.518707 4.198890 7.067931 5.150461 6.674100 6.029153 4.320668 4.452685 3.840448 4.586439 3.911852 3.450973 2.250339 2.101887 2.631571 3.103837 2.348422 3.605213 1.091354 1.869958 0.000000 3.630788 3.985445 4.508338 4.663679 4.345561 3.833600 5.174403 3.743146 4.332715 5.421529 4.917904 4.764468 5.431759 4.278541 5.946353 4.126794 3.186770 1.440638 2.436864 2.826627 3.367046 2.646687 2.408241 2.631977 3.388658 0.000000 4.131104 4.628487 5.367044 5.601430 5.171063 4.437019 6.050532 3.950640 4.825474 6.426950 5.733656 4.772413 5.853064 4.102717 6.209602 4.467957 3.497812 2.088897 3.367180 3.836217 4.156577 3.614547 2.595777 2.347880 3.644970 1.099280 0.000000 2.580448 2.907477 3.581772 3.888489 3.624700 3.006849 4.308333 2.744995 3.266116 4.768457 4.370495 4.162523 5.001692 3.688090 5.635500 3.579208 2.948070 2.126716 2.825672 2.771250 3.835838 3.128942 2.869393 3.105968 3.850024 1.110847 1.787786 0.000000 4.299273 4.325013 4.668484 4.947141 4.908131 4.604231 5.127704 4.520349 4.554830 5.584796 5.517029 5.807098 6.358693 5.306071 6.937682 5.106904 4.203389 2.091750 2.647451 3.131545 3.614402 2.378631 3.311906 3.604818 4.176611 1.100266 1.782581 1.790709 0.000000 3.103473 4.370270 5.281528 5.149419 4.103900 2.924941 6.296813 2.608596 4.869486 6.094451 4.436206 1.106482 3.108074 1.780672 3.326753 2.289000 3.323806 5.663678 6.243168 5.674680 6.713521 7.127591 5.025756 4.915652 5.479532 5.596543 5.656011 4.848047 6.583372 0.000000 4.361046 5.342333 5.297530 4.199514 2.901769 3.017474 6.298834 4.829206 6.367310 4.560600 2.096483 3.698487 1.104636 4.563442 1.759260 2.316853 2.645579 4.546113 4.316610 3.726744 4.147022 5.346398 3.907814 4.586415 3.542291 5.448142 6.002361 5.144006 6.275025 4.156042 0.000000 4.053622 5.433284 6.290088 5.971930 4.733311 3.588255 7.360356 3.546629 5.998938 6.863753 4.820877 1.102152 2.868079 1.759358 2.567970 2.239297 2.763777 5.173018 5.945779 5.637943 6.219829 6.932015 4.182123 3.895104 4.480332 5.380839 5.268038 4.951855 6.466252 1.770400 3.848865 0.000000 4.098916 5.145351 5.280974 4.373695 3.108444 2.924193 6.296285 4.428381 6.088515 4.875558 2.620003 3.108054 1.106460 4.155810 1.770474 2.288752 3.323874 5.675537 5.622546 4.875920 5.690037 6.609914 5.031060 5.474570 4.927144 6.246300 6.706854 5.674657 7.136415 3.090014 1.780578 3.327421 0.000000 C10H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:-1.3353,-.145,1.1624;-1.9165,-1.3994,1.1967;-2.2227,-2.0576,.0028;-1.9222,-1.3984,-1.1921;-1.3408,-.1441,-1.1595;-1.0319,.4895,.0009;-2.6858,-3.0452,.0035;-1.0969,.3995,2.0741;-2.1361,-1.8512,2.1652;-2.1464,-1.8494,-2.1599;-1.106,.4009,-2.0718;-.3931,2.6702,1.3675;-.4119,2.6775,-1.3625;-.0087,2.1808,2.2802;.1372,3.6298,-1.2826;-.1917,1.8229,-.0012;1.0072,1.3347,-.0104;2.5177,-.7953,-.0044;2.0583,-1.4247,-1.2161;.9694,-1.2784,-1.3803;2.5912,-1.0055,-2.0814;2.2573,-2.5062,-1.1793;2.6938,.5638,-.0155;3.033,1.0236,.9143;3.0234,1.0096,-.9555;2.0689,-1.4063,1.2206;2.6078,-.9726,2.075;.9811,-1.2589,1.3909;2.2693,-2.4879,1.1993;-1.4518,2.9313,1.5555;-.0398,2.1936,-2.2831;.1556,3.6225,1.2853;-1.4733,2.9388,-1.5344; 0.7623170 0.6673711 0.4961762 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -526.854560745791 -526.854560746 1 0.7786 5.204953486925e+02 -2.845420532382e+03 9.842278691469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145545092 LenY= 3145457626 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. 0.7786 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9933 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 3.62D+02 1.64D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.33D+01 7.15D-01. 99 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 8.77D-01 1.23D-01. 99 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 1.85D-02 2.25D-02. 99 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 2.43D-04 1.70D-03. 99 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.21D-06 1.70D-04. 99 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.91D-08 1.84D-05. 46 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 1.42D-10 1.14D-06. 8 vectors produced by pass 8 Test12= 2.30D-14 1.00D-09 XBig12= 9.78D-13 1.07D-07. 3 vectors produced by pass 9 Test12= 2.30D-14 1.00D-09 XBig12= 7.10D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 750 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.270 62.166 175.728 -0.417 -0.210 133.773 220.376 45.621 181.202 -0.265 -0.200 155.783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 1 1 1 0.02093 -0.02046 0.03489 -0.02039 0.02077 -0.00083 -0.00295 -0.00177 0.00087 0.00087 -0.00176 -0.00965 -0.00975 0.00046 0.00018 0.05126 -0.02039 0.04087 0.00435 0.00312 0.00084 0.00005 0.17797 -0.00650 -0.00650 0.00447 0.00083 0.00312 0.00005 0.00041 0.00047 0.00018 0.00042 23.52502 -22.99882 39.21944 -22.91740 23.34560 -0.26752 -13.16443 -7.89568 3.91023 3.88777 -7.86009 -10.85079 -10.95806 2.05456 0.80907 73.51974 -91.12499 13.20638 4.88545 13.93794 3.77032 0.22820 200.07648 -29.04892 -29.05712 5.02064 3.72325 13.94575 0.24460 1.84032 2.10676 0.79832 1.89483 8.39431 -8.20655 13.99447 -8.17750 8.33029 -0.09546 -4.69740 -2.81737 1.39527 1.38725 -2.80468 -3.87183 -3.91011 0.73312 0.28869 26.23367 -32.51566 4.71237 1.74325 4.97340 1.34534 0.08143 71.39226 -10.36538 -10.36830 1.79149 1.32855 4.97619 0.08728 0.65667 0.75175 0.28486 0.67612 7.84710 -7.67158 13.08220 -7.64442 7.78725 -0.08924 -4.39118 -2.63372 1.30431 1.29682 -2.62184 -3.61943 -3.65522 0.68533 0.26988 24.52355 -30.39602 4.40518 1.62961 4.64920 1.25764 0.07612 66.73833 -9.68968 -9.69241 1.67470 1.24194 4.65180 0.08159 0.61386 0.70274 0.26629 0.63205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.094023 -0.045233 0.154254 -0.045033 0.093549 0.005520 0.003110 0.000645 -0.000598 -0.000597 0.000616 0.002710 0.002739 -0.000103 -0.000545 0.035282 0.054185 0.254465 -0.009616 0.002144 -0.003885 -0.002415 0.560935 0.001370 0.000945 -0.009624 -0.003882 0.002119 -0.002430 -0.001155 -0.000073 -0.000552 -0.001137 -0.030047 0.015232 -0.046120 0.015179 -0.029974 0.038723 0.011878 -0.004653 0.001474 0.001464 -0.004615 0.000442 0.000403 -0.000087 0.001550 -0.007585 -0.019809 -0.076567 0.003647 -0.001146 -0.001989 0.003848 -0.231633 -0.024429 -0.025388 0.003350 -0.002164 -0.001296 0.003682 0.001534 -0.000061 0.001547 0.001548 -0.063976 0.030001 -0.108134 0.029854 -0.063575 -0.044243 -0.014987 0.004008 -0.000876 -0.000867 0.003999 -0.003153 -0.003142 0.000191 -0.001005 -0.027697 -0.034376 -0.177898 0.005969 -0.000998 0.005874 -0.001433 -0.329301 0.023060 0.024443 0.006275 0.006046 -0.000823 -0.001253 -0.000379 0.000134 -0.000995 -0.000410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.074667 0.039765 -0.116415 0.039547 -0.074085 -0.095323 0.005941 -0.000843 0.002463 0.002447 -0.000850 0.001223 0.001288 -0.000467 -0.001414 -0.027373 -0.029569 -0.205801 0.000916 0.002255 -0.000366 0.000582 -0.312007 -0.000288 -0.000948 0.000840 -0.000406 0.002169 0.000516 -0.001090 -0.000497 -0.001392 -0.001117 0.000753 0.000279 -0.000718 0.000106 -0.001395 -0.000013 -0.000041 0.002412 0.000369 -0.000361 -0.002354 0.001260 -0.001361 -0.001493 0.000342 -0.000526 -0.000410 -0.000287 -0.001119 0.004106 -0.000295 0.000558 -0.002280 0.021606 -0.021362 0.001264 0.000386 -0.004154 -0.000551 -0.000937 0.001490 -0.000352 0.000946 0.000437 0.003314 0.000323 -0.003496 -0.000119 0.000181 -0.000000 0.006819 0.001716 -0.001712 -0.006784 -0.002241 0.002320 0.002861 -0.001632 0.000236 0.000110 0.000121 0.009735 0.003918 0.005569 0.005410 0.000880 0.032342 -0.031612 -0.009716 -0.005441 -0.003946 -0.005496 0.001760 -0.002847 0.001661 -0.001736 0.3825 0.8124 -0.4402 0.1849 0.3995 0.8979 0.9053 -0.4248 0.0026 -0.0654 -0.0636 0.1291 -8.781 -8.538 17.319 -3.133 -3.047 6.18 -2.929 -2.848 5.777 1 C 13 0.8956 -0.4446 0.0129 -0.2033 -0.3834 0.9009 0.3956 0.8095 0.4338 -0.065 0.0285 0.0364 -8.718 3.828 4.89 -3.111 1.366 1.745 -2.908 1.277 1.631 2 C 13 0.0025 -5.0E-4 1.0 0.4169 0.9089 -6.0E-4 0.9089 -0.4169 -0.0025 -0.1081 -0.0995 0.2077 -14.511 -13.355 27.866 -5.178 -4.765 9.943 -4.84 -4.455 9.295 3 C 13 0.8956 -0.4444 -0.0174 0.2075 0.3828 0.9002 0.3934 0.8099 -0.4351 -0.0647 0.0284 0.0363 -8.676 3.81 4.867 -3.096 1.359 1.737 -2.894 1.271 1.623 4 C 13 0.3832 0.8118 0.4406 -0.1817 -0.4014 0.8977 0.9056 -0.424 -0.0063 -0.065 -0.0632 0.1282 -8.723 -8.486 17.21 -3.113 -3.028 6.141 -2.91 -2.831 5.741 5 C 13 0.7654 0.6436 -0.0035 0.0033 0.0016 1.0 -0.6436 0.7654 9.0E-4 -0.0746 -0.0442 0.1189 -2.879 -1.706 4.585 -1.027 -0.609 1.636 -0.96 -0.569 1.529 6 N 14 0.0024 -5.0E-4 1.0 0.8927 -0.4507 -0.0024 0.4507 0.8927 -6.0E-4 -0.015 1.0E-4 0.0149 -7.997 0.059 7.938 -2.853 0.021 2.832 -2.667 0.02 2.648 7 H 1 0.201 0.8483 -0.4899 0.9527 -0.2856 -0.1038 0.228 0.4458 0.8656 -0.0088 6.0E-4 0.0082 -4.69 0.339 4.351 -1.674 0.121 1.553 -1.564 0.113 1.451 8 H 1 0.6581 -0.596 0.46 -0.5723 0.001 0.8201 0.4892 0.803 0.3404 -0.0026 -0.0011 0.0037 -1.371 -0.604 1.975 -0.489 -0.215 0.705 -0.457 -0.201 0.659 9 H 1 0.6572 -0.5958 -0.4617 0.5741 -0.0012 0.8188 0.4884 0.8032 -0.3412 -0.0026 -0.0011 0.0037 -1.367 -0.596 1.963 -0.488 -0.213 0.701 -0.456 -0.199 0.655 10 H 1 0.2006 0.8487 0.4894 0.9543 -0.2823 0.0984 -0.2216 -0.4473 0.8665 -0.0087 6.0E-4 0.0081 -4.657 0.333 4.324 -1.662 0.119 1.543 -1.553 0.111 1.442 11 H 1 -0.2232 0.4399 0.8699 -0.2864 0.8234 -0.4899 0.9318 0.3585 0.0578 -0.0046 0.0014 0.0033 -0.619 0.181 0.437 -0.221 0.065 0.156 -0.206 0.06 0.146 12 C 13 0.2348 -0.4493 0.862 -0.2757 0.8196 0.5022 0.9321 0.3556 -0.0686 -0.0047 0.0014 0.0033 -0.634 0.187 0.447 -0.226 0.067 0.159 -0.211 0.062 0.149 13 C 13 0.2602 -0.6551 0.7093 0.8913 0.4455 0.0845 -0.3713 0.6102 0.6998 -0.003 -5.0E-4 0.0035 -1.6 -0.255 1.855 -0.571 -0.091 0.662 -0.534 -0.085 0.619 14 H 1 0.3289 0.5095 0.7951 0.8644 0.1767 -0.4708 -0.3804 0.8421 -0.3823 -0.0019 -0.001 0.0029 -1.019 -0.544 1.563 -0.363 -0.194 0.558 -0.34 -0.181 0.521 15 H 1 0.008 -9.0E-4 1.0 0.4379 0.899 -0.0027 0.899 -0.4379 -0.0076 -0.0277 -0.0209 0.0486 -4.743 -3.581 8.324 -1.692 -1.278 2.97 -1.582 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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)|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) 0 2-A -526.8545607 0.778628 0. 0.750396 1.769E-9 2.852E-7 0.2858476 0.3014146 -526.5531462 -526.552202 -526.6133537 1.200291,-4.404975,3.2046841,2.3494853,-0.2338178,-0.2806853 C01 [X(C10H20B1N2)] 0.3284937 1.8493738 0.2689469 -0.2784498 -0.04756 -0.1226153 -1.0615555 -0.0726872 -0.3176032 -1.678183 -0.2230734 -0.3408883 0.697841 0.1378263 0.1935925 0.9202536 0.0476012 0.2823249 -0.2053379 -0.0056828 0.0519541 -0.8097278 -0.0370864 -0.168877 -1.0281944 -0.1760423 -0.2429959 -0.2760328 -0.0189975 -0.1479266 0.5274053 0.1318072 0.0754616 0.8679007 0.0561388 0.1169768 0.6373997 0.0615792 0.2161996 -0.9289826 -0.1387153 -0.2065855 -1.3768425 -0.1230248 -0.2730484 1.1060161 0.14277 0.3606054 1.6830152 0.3304138 0.4916029 2.4772817 -0.0913241 0.587762 0.7216142 0.1013087 -0.1490773 0.0675227 -0.0772444 -0.0107628 -0.061932 0.0104417 -0.0212737 -0.009246 -0.0247632 0.0749382 -0.0078063 -0.0181367 0.0123214 -0.0507317 0.1029083 0.0209344 -0.0495864 0.0086372 0.0363212 0.0956043 -0.0176227 0.0029373 0.0038131 0.0876985 -0.0244974 -0.0524266 -0.0414677 -0.048351 0.0523233 -0.0428898 0.0348252 -0.0276766 0.0708199 0.0405239 0.0939695 0.0491192 0.0121121 -0.0113406 -0.0106822 -0.037513 -0.0467471 0.110105 -0.0289064 0.0180456 -0.0009687 0.0339892 0.5032316 0.1407122 0.1563531 -0.0895527 -0.286744 0.1190687 0.1342148 0.1418144 -0.2004512 0.4786425 0.1843942 0.2182651 -0.0343694 -0.2381743 -0.1501749 0.1971443 -0.067591 -0.2211725 -0.0485144 0.0295652 0.0693839 0.062613 0.0401166 -0.0853435 0.0798327 -0.0679188 -0.1452641 -0.0161596 -0.1257983 -0.0465003 -0.0248335 -0.0973098 -0.0307409 0.0297191 -0.0206403 0.0811709 -2.2755605 -0.7481166 -0.7267934 -0.2511327 0.9780205 -0.0142132 -0.684912 -0.1330282 0.3979007 1.9799079 0.6908399 0.5370938 -1.149015 -0.6731988 -0.3247694 0.3515202 0.0965409 0.0266059 -0.4543293 0.151582 0.0278179 3.478371 -0.7181707 0.7662662 0.4007295 0.010641 -0.4104712 0.1562221 -0.0283887 -0.128295 -0.442003 0.3024097 -0.2504197 0.6146535 -0.176218 0.4483085 -0.0088625 -0.0471035 0.0930302 0.1405792 -0.0057877 0.0258658 -0.2205618 0.0569185 -0.0616212 0.0151577 -0.0099348 -0.0662239 -0.0527278 0.0614957 -0.0611903 -0.0800113 0.0158667 -0.1050579 0.1046537 0.0128605 0.0352125 0.1241768 -0.1300704 0.0515294 -0.0120872 -0.0554473 0.0478186 -1.360783 -0.3729751 -0.3601548 -2.1533831 0.6936746 -0.4190009 -0.5725898 -0.0156696 -0.0782495 -0.2149226 -0.0603559 0.0015045 0.0786069 0.0426004 0.0124359 0.0110604 0.0409742 -0.0212367 -0.1760347 -0.0308162 -0.0827411 0.0819253 0.049515 0.0428271 -0.0659723 -0.0432913 -0.0675804 0.4324878 -0.1155848 0.0813946 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-0.000000099 0.000000922 -0.000000107 0.000000125 -0.000000125 0.000000170 0.000000346 0.000000052 -0.000000003 0.000000094 -0.000000106 0.000000001 0.000000026 -0.000000064 0.000000217 0.000000368 -0.000000089 0.000000657 0.000000103 0.000000225 0.000000068 0.000000143 -0.000000151 -0.000000123 -0.000000282 -0.000000051 0.000000066 -0.000000115 0.000000100 -0.000000294 0.000000373 -0.000000129 0.000000198 -0.000000075 -0.000000313 0.000001254 -0.000000159 -0.000000146 -0.000000477 -0.000000034 -0.000000264 0.000000043 -0.000000122 -0.000000092 -0.000000123 -0.000000104 0.000000019 -0.000000050 -0.000000056 0.000000070 -0.000001006 0.000000009 0.000001002 -0.000000293 -0.000000438 -0.000000273 0.000000120 0.000000076 0.000000113 -0.000000125 -0.000000097 0.000000076 0.000000134 -0.000000172 0.000000071 0.000000033 0.000000138 0.000000050 -0.000000285 0.000000053 0.000000009 0.000000010 0.000000024 -0.000000052 -0.000000100 -0.000000069 -0.000000062 -0.000000029 0.000000035 0.000000055 0.000000054 -0.000000107 0.000000086 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:1.0211,-.2018,1.4917;1.751,.9289,1.8096;2.3991,1.6457,.8004;2.2765,1.1707,-.5081;1.5319,.0333,-.7611;.8919,-.6555,.2185;2.9848,2.5377,1.0263;.5159,-.7894,2.2558;1.8157,1.237,2.8543;2.7671,1.6748,-1.3421;1.4273,-.3694,-1.7668;-.3286,-2.8282,1.1242;.283,-2.5601,-1.5229;-.83,-2.3777,1.9994;-.3984,-3.4115,-1.6829;-.1062,-1.8242,-.1304;-1.1936,-1.1459,-.3126;-2.355,1.1928,-.3212;-1.5591,1.8578,-1.3211;-.4922,1.5508,-1.2831;-1.9442,1.6231,-2.3236;-1.6076,2.9478,-1.1795;-2.7134,-.1101,-.5499;-3.308,-.5997,.2232;-2.8896,-.3969,-1.5881;-2.1026,1.5929,1.0396;-2.87,1.1696,1.7031;-1.1097,1.2509,1.4018;-2.1397,2.6892,1.1244;.6163,-3.2788,1.4826;.192,-1.93,-2.4256;-.9743,-3.6632,.807;1.3089,-2.9745,-1.5134; Gaussian 16 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C10H20BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:1.0211,-.2018,1.4917;1.751,.9289,1.8096;2.3991,1.6457,.8004;2.2765,1.1707,-.5081;1.5319,.0333,-.7611;.8919,-.6555,.2185;2.9848,2.5377,1.0263;.5159,-.7894,2.2559;1.8157,1.237,2.8543;2.7671,1.6748,-1.3421;1.4273,-.3694,-1.7668;-.3286,-2.8282,1.1242;.283,-2.5601,-1.5229;-.83,-2.3777,1.9994;-.3984,-3.4115,-1.6829;-.1062,-1.8242,-.1304;-1.1936,-1.1459,-.3126;-2.355,1.1928,-.3212;-1.5591,1.8578,-1.3211;-.4922,1.5508,-1.2831;-1.9442,1.6231,-2.3236;-1.6076,2.9478,-1.1795;-2.7134,-.1101,-.5499;-3.308,-.5997,.2232;-2.8896,-.3969,-1.5881;-2.1026,1.5929,1.0396;-2.87,1.1696,1.7031;-1.1097,1.2509,1.4018;-2.1397,2.6892,1.1244;.6163,-3.2788,1.4826;.192,-1.93,-2.4256;-.9743,-3.6632,.807;1.3089,-2.9745,-1.5134; chk=43_TMA_TS.chk Mem=24000MB NProc=16 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 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: "43_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 768 A 683 A 683 1003 768 50 49 813.8689675634 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262137667 0.000000 1.382909 0.000000 2.406302 1.397282 0.000000 2.731106 2.388804 1.397443 0.000000 2.321886 2.731051 2.406287 1.382781 0.000000 1.357776 2.404193 2.811752 2.404151 1.357779 0.000000 3.402648 2.173528 1.090748 2.173656 3.402611 3.902499 0.000000 1.088332 2.162733 3.405137 3.818533 3.288007 2.076093 4.321761 0.000000 2.134975 1.091071 2.173960 3.394484 3.821036 3.373754 2.529975 2.480687 0.000000 3.821088 3.394458 2.174106 1.091067 2.134894 3.373723 2.530111 4.907727 4.325179 0.000000 3.287933 3.818503 3.405232 2.162720 1.088355 2.075961 4.321859 4.145879 4.907698 2.480755 0.000000 2.975722 4.348683 5.249952 5.044064 3.899273 2.651582 6.307326 2.480027 4.910910 5.995297 4.181705 0.000000 3.897926 5.043200 5.250202 4.350015 2.977555 2.651526 6.307608 4.179488 5.993858 4.913001 2.483532 2.730015 0.000000 2.901467 4.198928 5.296446 5.341203 4.360202 3.017017 6.297682 2.097515 4.560225 6.366080 4.828251 1.104667 3.698410 0.000000 4.732312 5.971319 6.290325 5.434285 4.054907 3.588248 7.360626 4.819187 6.862656 6.000530 3.548830 2.867891 1.102154 3.848914 0.000000 2.556174 3.846098 4.379869 3.845658 2.555641 1.576000 5.469783 2.674299 4.687487 4.686865 2.673095 1.622254 1.622341 2.316518 2.239437 0.000000 3.008656 4.180898 4.684024 4.176942 3.003371 2.207324 5.729006 3.105920 4.976293 4.970277 3.096223 2.375497 2.375921 2.644801 2.764535 1.294515 0.000000 4.077950 4.633499 4.905585 4.635353 4.079953 3.774957 5.669055 4.337355 5.242156 5.245062 4.340033 4.729085 4.742085 4.523189 5.184763 3.767720 2.611224 0.000000 4.337194 4.649834 4.495903 3.980591 3.632722 3.833367 5.159417 4.910000 5.404485 4.330126 3.752003 5.427017 4.790800 5.431067 5.407690 4.133463 3.189488 1.440656 0.000000 3.614026 3.870877 3.565085 2.900182 2.583068 3.006386 4.289187 4.360858 4.747948 3.262221 2.757798 4.999753 4.190170 5.130439 4.979174 3.587174 2.950564 2.126824 1.110830 0.000000 5.165271 5.587506 5.350195 4.616878 4.129455 4.438266 6.029410 5.730972 6.410675 4.812759 3.955655 5.857635 4.806313 5.994664 5.305339 4.480180 3.503532 2.088915 1.099299 1.787796 0.000000 4.895455 4.928576 4.655016 4.323838 4.304191 4.602842 5.111152 5.502534 5.560324 4.559102 4.534272 6.348666 5.833479 6.250655 6.492768 5.111422 4.204927 2.091708 1.100258 1.790715 1.782509 0.000000 4.257105 5.155357 5.571706 5.151822 4.252948 3.726437 6.478028 4.331526 5.823699 5.817999 4.323538 3.984721 3.990909 3.897195 4.188276 3.148241 1.854406 1.370519 2.408258 2.868720 2.596442 3.312080 0.000000 4.528687 5.517941 6.160120 5.903940 4.979408 4.200360 7.077356 4.334786 6.045555 6.673159 5.141594 3.828165 4.448254 3.529425 4.472640 3.446151 2.248561 2.101885 3.388677 3.849986 3.645142 4.176611 1.091343 0.000000 4.981624 5.902314 6.152045 5.505682 4.518707 4.198890 7.067931 5.150461 6.674100 6.029153 4.320668 4.452685 3.840448 4.586439 3.911852 3.450973 2.250339 2.101887 2.631571 3.103837 2.348422 3.605213 1.091354 1.869958 0.000000 3.630788 3.985445 4.508338 4.663679 4.345561 3.833600 5.174403 3.743146 4.332715 5.421529 4.917904 4.764468 5.431759 4.278541 5.946353 4.126794 3.186770 1.440638 2.436864 2.826627 3.367046 2.646687 2.408241 2.631977 3.388658 0.000000 4.131104 4.628487 5.367044 5.601430 5.171063 4.437019 6.050532 3.950640 4.825474 6.426950 5.733656 4.772413 5.853064 4.102717 6.209602 4.467957 3.497812 2.088897 3.367180 3.836217 4.156577 3.614547 2.595777 2.347880 3.644970 1.099280 0.000000 2.580448 2.907477 3.581772 3.888489 3.624700 3.006849 4.308333 2.744995 3.266116 4.768457 4.370495 4.162523 5.001692 3.688090 5.635500 3.579208 2.948070 2.126716 2.825672 2.771250 3.835838 3.128942 2.869393 3.105968 3.850024 1.110847 1.787786 0.000000 4.299273 4.325013 4.668484 4.947141 4.908131 4.604231 5.127704 4.520349 4.554830 5.584796 5.517029 5.807098 6.358693 5.306071 6.937682 5.106904 4.203389 2.091750 2.647451 3.131545 3.614402 2.378631 3.311906 3.604818 4.176611 1.100266 1.782581 1.790709 0.000000 3.103473 4.370270 5.281528 5.149419 4.103900 2.924941 6.296813 2.608596 4.869486 6.094451 4.436206 1.106482 3.108074 1.780672 3.326753 2.289000 3.323806 5.663678 6.243168 5.674680 6.713521 7.127591 5.025756 4.915652 5.479532 5.596543 5.656011 4.848047 6.583372 0.000000 4.361046 5.342333 5.297530 4.199514 2.901769 3.017474 6.298834 4.829206 6.367310 4.560600 2.096483 3.698487 1.104636 4.563442 1.759260 2.316853 2.645579 4.546113 4.316610 3.726744 4.147022 5.346398 3.907814 4.586415 3.542291 5.448142 6.002361 5.144006 6.275025 4.156042 0.000000 4.053622 5.433284 6.290088 5.971930 4.733311 3.588255 7.360356 3.546629 5.998938 6.863753 4.820877 1.102152 2.868079 1.759358 2.567970 2.239297 2.763777 5.173018 5.945779 5.637943 6.219829 6.932015 4.182123 3.895104 4.480332 5.380839 5.268038 4.951855 6.466252 1.770400 3.848865 0.000000 4.098916 5.145351 5.280974 4.373695 3.108444 2.924193 6.296285 4.428381 6.088515 4.875558 2.620003 3.108054 1.106460 4.155810 1.770474 2.288752 3.323874 5.675537 5.622546 4.875920 5.690037 6.609914 5.031060 5.474570 4.927144 6.246300 6.706854 5.674657 7.136415 3.090014 1.780578 3.327421 0.000000 C10H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999994 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6;23,19,26,18/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:33nC3C3C3C3C3NHHHHHCCHHB4HNCHHHC3HHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s16;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s12;s13;s12;s13;/rC:-1.3353,-.145,1.1624;-1.9165,-1.3994,1.1967;-2.2227,-2.0576,.0028;-1.9222,-1.3984,-1.1921;-1.3408,-.1441,-1.1595;-1.0319,.4895,.0009;-2.6858,-3.0452,.0035;-1.0969,.3995,2.0741;-2.1361,-1.8512,2.1652;-2.1464,-1.8494,-2.1599;-1.106,.4009,-2.0718;-.3931,2.6702,1.3675;-.4119,2.6775,-1.3625;-.0087,2.1808,2.2802;.1372,3.6298,-1.2826;-.1917,1.8229,-.0012;1.0072,1.3347,-.0104;2.5177,-.7953,-.0044;2.0583,-1.4247,-1.2161;.9694,-1.2784,-1.3803;2.5912,-1.0055,-2.0814;2.2573,-2.5062,-1.1793;2.6938,.5638,-.0155;3.033,1.0236,.9143;3.0234,1.0096,-.9555;2.0689,-1.4063,1.2206;2.6078,-.9726,2.075;.9811,-1.2589,1.3909;2.2693,-2.4879,1.1993;-1.4518,2.9313,1.5555;-.0398,2.1936,-2.2831;.1556,3.6225,1.2853;-1.4733,2.9388,-1.5344; 0.7623170 0.6673711 0.4961762 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= 764 764 764 764 764 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -527.153700749845 -527.286043875371 -0.132343125526 -527.423454256365 -0.137410380994 -527.423684169982 -0.000229913617 -527.423737616100 -0.000053446118 -527.423749675035 -0.000012058935 -527.423751541020 -0.000001865985 -527.423752495563 -0.000000954543 -527.423753506549 -0.000001010986 -527.423754264212 -0.000000757663 -527.423754438432 -0.000000174220 -527.423754501225 -0.000000062793 -527.423754506472 -0.000000005247 -527.423754508107 -0.000000001634 -527.423754508679 -0.000000000573 -527.423754508866 -0.000000000187 -527.423754508921 -0.000000000055 -527.423754508935 -0.000000000015 -527.423754509 18 0.7766 5.242399814942e+02 -2.850220012135e+03 9.847135223352e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144528562 LenY= 3143937970 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. 0.7766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C N H H H H H C C H H B H N C H H H C H H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 1 1 1 0.00690 -0.01030 0.01150 -0.01027 0.00683 -0.00315 -0.00270 -0.00168 0.00081 0.00081 -0.00167 -0.00713 -0.00720 0.00052 0.00017 0.03877 -0.02136 0.02079 0.00452 0.00325 0.00080 0.00004 0.09523 -0.00659 -0.00659 0.00463 0.00079 0.00325 0.00004 0.00048 0.00053 0.00016 0.00050 7.75166 -11.57958 12.92966 -11.54341 7.67335 -1.01630 -12.07382 -7.52620 3.61856 3.59867 -7.48383 -8.01008 -8.08863 2.32335 0.74370 55.61211 -95.47563 6.71887 5.08171 14.50597 3.59124 0.15854 107.05675 -29.45503 -29.46103 5.20617 3.54444 14.51981 0.17583 2.16548 2.37653 0.73580 2.21765 2.76599 -4.13188 4.61362 -4.11898 2.73804 -0.36264 -4.30824 -2.68554 1.29119 1.28409 -2.67042 -2.85820 -2.88622 0.82903 0.26537 19.84378 -34.06808 2.39746 1.81328 5.17609 1.28144 0.05657 38.20051 -10.51029 -10.51243 1.85769 1.26474 5.18103 0.06274 0.77270 0.84801 0.26255 0.79131 2.58568 -3.86253 4.31287 -3.85047 2.55955 -0.33900 -4.02739 -2.51047 1.20702 1.20039 -2.49634 -2.67188 -2.69808 0.77499 0.24807 18.55020 -31.84724 2.24118 1.69508 4.83867 1.19791 0.05288 35.71029 -9.82514 -9.82714 1.73659 1.18230 4.84329 0.05865 0.72233 0.79273 0.24544 0.73973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.091401 -0.043735 0.149367 -0.043546 0.090906 -0.003513 0.003489 0.001353 -0.000588 -0.000585 0.001321 0.002663 0.002697 -0.000074 -0.000574 0.039374 0.056401 0.267303 -0.010424 0.001587 -0.003956 -0.002520 0.590905 0.003565 0.003177 -0.010433 -0.003952 0.001558 -0.002537 -0.001029 -0.000040 -0.000581 -0.001009 -0.028796 0.014435 -0.045069 0.014383 -0.028714 0.042889 0.010750 -0.004608 0.001471 0.001461 -0.004570 0.000325 0.000290 -0.000187 0.001613 -0.008831 -0.020677 -0.076266 0.003742 -0.000979 -0.001935 0.003934 -0.240895 -0.025466 -0.026443 0.003443 -0.002110 -0.001124 0.003768 0.001347 -0.000163 0.001609 0.001360 -0.062605 0.029300 -0.104298 0.029163 -0.062192 -0.039376 -0.014239 0.003255 -0.000883 -0.000876 0.003249 -0.002988 -0.002987 0.000261 -0.001039 -0.030543 -0.035725 -0.191037 0.006682 -0.000608 0.005891 -0.001414 -0.350010 0.021901 0.023265 0.006989 0.006063 -0.000434 -0.001231 -0.000318 0.000204 -0.001028 -0.000351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.073437 0.038765 -0.112739 0.038559 -0.072845 -0.090459 0.004967 -0.001037 0.002460 0.002444 -0.001040 0.001094 0.001156 -0.000529 -0.001475 -0.030775 -0.030278 -0.225668 0.001003 0.002388 -0.000337 0.000623 -0.335794 -0.002072 -0.002723 0.000924 -0.000377 0.002301 0.000554 -0.001199 -0.000558 -0.001452 -0.001225 0.000813 0.000171 -0.000701 0.000204 -0.001426 0.000018 -0.000040 0.002278 0.000320 -0.000313 -0.002225 0.001190 -0.001288 -0.001587 0.000326 -0.000582 -0.000437 -0.000229 -0.001126 0.004442 -0.000277 0.000610 -0.002397 0.020099 -0.019864 0.001283 0.000370 -0.004485 -0.000602 -0.001003 0.001583 -0.000338 0.001010 0.000155 0.003125 0.000315 -0.003305 0.000150 0.000172 0.000001 0.006287 0.001598 -0.001595 -0.006249 -0.002208 0.002289 0.002769 -0.001701 0.000264 0.000118 0.000097 0.009777 0.003791 0.005546 0.005483 0.000928 0.032958 -0.032212 -0.009752 -0.005417 -0.003820 -0.005570 0.001663 -0.002757 0.001732 -0.001640 0.3971 0.835 -0.3808 0.1601 0.3455 0.9246 0.9037 -0.4282 0.0035 -0.0638 -0.0624 0.1262 -8.56 -8.374 16.935 -3.055 -2.988 6.043 -2.855 -2.793 5.649 1 C 13 0.8942 -0.4474 0.0135 -0.2068 -0.3862 0.8989 0.397 0.8066 0.4379 -0.0631 0.0279 0.0352 -8.471 3.746 4.725 -3.023 1.337 1.686 -2.826 1.25 1.576 2 C 13 0.0026 -4.0E-4 1.0 0.4165 0.9091 -7.0E-4 0.9091 -0.4165 -0.0025 -0.1043 -0.0967 0.201 -13.996 -12.979 26.975 -4.994 -4.631 9.625 -4.669 -4.329 8.998 3 C 13 0.8942 -0.4473 -0.018 0.2111 0.3859 0.8981 0.3947 0.8069 -0.4395 -0.0628 0.0278 0.035 -8.432 3.729 4.703 -3.009 1.331 1.678 -2.813 1.244 1.569 4 C 13 0.3977 0.8348 0.3807 -0.1567 -0.347 0.9247 0.904 -0.4274 -0.0072 -0.0634 -0.062 0.1254 -8.501 -8.321 16.822 -3.033 -2.969 6.003 -2.836 -2.776 5.611 5 C 13 0.7901 0.613 -0.0035 0.0032 0.0015 1.0 -0.613 0.7901 8.0E-4 -0.0737 -0.0394 0.1131 -2.842 -1.519 4.361 -1.014 -0.542 1.556 -0.948 -0.507 1.455 6 N 14 0.0024 -5.0E-4 1.0 0.8917 -0.4527 -0.0024 0.4527 0.8917 -6.0E-4 -0.0142 0.001 0.0133 -7.598 0.516 7.081 -2.711 0.184 2.527 -2.534 0.172 2.362 7 H 1 0.2027 0.8468 -0.4918 0.944 -0.3025 -0.1318 0.2603 0.4376 0.8607 -0.0085 0.0014 0.0071 -4.539 0.729 3.81 -1.62 0.26 1.359 -1.514 0.243 1.271 8 H 1 0.675 -0.591 0.4417 -0.5462 0.0022 0.8376 0.496 0.8067 0.3214 -0.0025 -0.0011 0.0036 -1.351 -0.58 1.932 -0.482 -0.207 0.689 -0.451 -0.194 0.644 9 H 1 0.6734 -0.5909 -0.4443 0.5488 -0.0031 0.8359 0.4953 0.8067 -0.3222 -0.0025 -0.0011 0.0036 -1.347 -0.574 1.92 -0.48 -0.205 0.685 -0.449 -0.191 0.641 10 H 1 0.2022 0.8472 0.4913 0.946 -0.2987 0.1257 -0.2533 -0.4394 0.8619 -0.0084 0.0014 0.0071 -4.505 0.722 3.782 -1.607 0.258 1.35 -1.503 0.241 1.262 11 H 1 -0.2148 0.4513 0.8661 -0.2414 0.8348 -0.4949 0.9464 0.3153 0.0704 -0.0044 0.0013 0.0031 -0.595 0.177 0.418 -0.212 0.063 0.149 -0.198 0.059 0.139 12 C 13 0.2259 -0.4599 0.8588 -0.2314 0.831 0.5059 0.9463 0.313 -0.0813 -0.0046 0.0014 0.0032 -0.611 0.183 0.428 -0.218 0.065 0.153 -0.204 0.061 0.143 13 C 13 0.2687 -0.6578 0.7037 0.8758 0.4709 0.1058 -0.4009 0.5879 0.7026 -0.0029 -5.0E-4 0.0035 -1.565 -0.293 1.858 -0.558 -0.105 0.663 -0.522 -0.098 0.62 14 H 1 0.349 0.5117 0.7851 0.8574 0.1637 -0.4879 -0.3782 0.8434 -0.3816 -0.002 -0.001 0.003 -1.069 -0.555 1.624 -0.381 -0.198 0.58 -0.357 -0.185 0.542 15 H 1 0.0079 -9.0E-4 1.0 0.4378 0.8991 -0.0026 0.899 -0.4378 -0.0075 -0.0305 -0.0238 0.0544 -5.23 -4.078 9.308 -1.866 -1.455 3.321 -1.745 -1.36 3.105 16 B 11 0.0064 0.005 1.0 0.3268 0.9451 -0.0068 0.9451 -0.3268 -0.0044 -0.0357 -0.0311 0.0669 -19.062 -16.619 35.681 -6.802 -5.93 12.732 -6.358 -5.544 11.902 17 H 1 0.0026 0.0042 1.0 0.444 0.896 -0.0049 0.896 -0.444 -4.0E-4 -0.191 -0.1881 0.3791 -7.368 -7.254 14.622 -2.629 -2.589 5.218 -2.458 -2.42 4.877 18 N 14 0.9714 -0.175 0.1606 0.2374 0.7378 -0.6319 -0.0078 0.652 0.7582 -0.0108 -0.0043 0.0151 -1.448 -0.578 2.026 -0.517 -0.206 0.723 -0.483 -0.193 0.676 19 C 13 -0.3305 -0.5307 0.7804 -0.6765 0.7098 0.1962 0.6581 0.4631 0.5936 -0.0051 -0.0022 0.0073 -2.703 -1.178 3.881 -0.965 -0.42 1.385 -0.902 -0.393 1.295 20 H 1 0.1924 0.8738 -0.4465 0.9808 -0.1566 0.1161 -0.0315 0.4603 0.8872 -0.0048 -0.0039 0.0088 -2.584 -2.1 4.683 -0.922 -0.749 1.671 -0.862 -0.7 1.562 21 H 1 -0.0818 -0.5233 0.8482 0.993 -0.1156 0.0245 0.0853 0.8443 0.5291 -0.0049 -0.0026 0.0074 -2.591 -1.375 3.966 -0.924 -0.491 1.415 -0.864 -0.459 1.323 22 H 1 0.3331 0.9429 -0.008 0.005 0.0068 1.0 0.9429 -0.3331 -0.0024 -0.3595 -0.35 0.7095 -48.246 -46.969 95.215 -17.215 -16.76 33.975 -16.093 -15.667 31.76 23 C 13 0.2365 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-527.4237545 S2=0.776594 S2-1=0. 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