Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C2B4H6(2) optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.12242 -0.57215 0.88882 H 2.34958 -0.49701 1.18208 H 2.06818 2.5441 1.74735 H -1.02059 2.83729 1.60409 B -0.28729 1.95442 1.33577 B 1.43799 0.24752 1.11973 B 0.64621 1.32587 0.01671 H 0.83476 1.6578 -1.10011 H 0.5015 0.75907 3.33939 C 1.32623 1.83728 1.40683 C -0.28921 0.26007 0.9674 B 0.48086 0.87406 2.2659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.1803 estimate D2E/DX2 ! ! R2 R(2,6) 1.1786 estimate D2E/DX2 ! ! R3 R(3,10) 1.0798 estimate D2E/DX2 ! ! R4 R(4,5) 1.1786 estimate D2E/DX2 ! ! R5 R(5,7) 1.7339 estimate D2E/DX2 ! ! R6 R(5,10) 1.6193 estimate D2E/DX2 ! ! R7 R(5,11) 1.7339 estimate D2E/DX2 ! ! R8 R(5,12) 1.6194 estimate D2E/DX2 ! ! R9 R(6,7) 1.7339 estimate D2E/DX2 ! ! R10 R(6,10) 1.6193 estimate D2E/DX2 ! ! R11 R(6,11) 1.7339 estimate D2E/DX2 ! ! R12 R(6,12) 1.6194 estimate D2E/DX2 ! ! R13 R(7,8) 1.1803 estimate D2E/DX2 ! ! R14 R(7,10) 1.6298 estimate D2E/DX2 ! ! R15 R(7,11) 1.7073 estimate D2E/DX2 ! ! R16 R(9,12) 1.0798 estimate D2E/DX2 ! ! R17 R(10,12) 1.5429 estimate D2E/DX2 ! ! R18 R(11,12) 1.6298 estimate D2E/DX2 ! ! A1 A(4,5,7) 141.2323 estimate D2E/DX2 ! ! A2 A(4,5,10) 131.6152 estimate D2E/DX2 ! ! A3 A(4,5,11) 141.2272 estimate D2E/DX2 ! ! A4 A(4,5,12) 131.6124 estimate D2E/DX2 ! ! A5 A(7,5,12) 86.5446 estimate D2E/DX2 ! ! A6 A(10,5,11) 86.5452 estimate D2E/DX2 ! ! A7 A(2,6,7) 141.2319 estimate D2E/DX2 ! ! A8 A(2,6,10) 131.6166 estimate D2E/DX2 ! ! A9 A(2,6,11) 141.2268 estimate D2E/DX2 ! ! A10 A(2,6,12) 131.6129 estimate D2E/DX2 ! ! A11 A(7,6,12) 86.5448 estimate D2E/DX2 ! ! A12 A(10,6,11) 86.5443 estimate D2E/DX2 ! ! A13 A(5,7,6) 89.2755 estimate D2E/DX2 ! ! A14 A(5,7,8) 134.7416 estimate D2E/DX2 ! ! A15 A(6,7,8) 134.7417 estimate D2E/DX2 ! ! A16 A(8,7,10) 130.7055 estimate D2E/DX2 ! ! A17 A(8,7,11) 142.1868 estimate D2E/DX2 ! ! A18 A(10,7,11) 87.1077 estimate D2E/DX2 ! ! A19 A(3,10,5) 130.626 estimate D2E/DX2 ! ! A20 A(3,10,6) 130.6246 estimate D2E/DX2 ! ! A21 A(3,10,7) 139.5549 estimate D2E/DX2 ! ! A22 A(3,10,12) 127.5562 estimate D2E/DX2 ! ! A23 A(5,10,6) 97.5855 estimate D2E/DX2 ! ! A24 A(7,10,12) 92.8889 estimate D2E/DX2 ! ! A25 A(1,11,5) 134.7446 estimate D2E/DX2 ! ! A26 A(1,11,6) 134.7453 estimate D2E/DX2 ! ! A27 A(1,11,7) 142.1771 estimate D2E/DX2 ! ! A28 A(1,11,12) 130.7124 estimate D2E/DX2 ! ! A29 A(5,11,6) 89.2726 estimate D2E/DX2 ! ! A30 A(7,11,12) 87.1105 estimate D2E/DX2 ! ! A31 A(5,12,6) 97.5822 estimate D2E/DX2 ! ! A32 A(5,12,9) 130.6261 estimate D2E/DX2 ! ! A33 A(6,12,9) 130.6269 estimate D2E/DX2 ! ! A34 A(9,12,10) 127.5564 estimate D2E/DX2 ! ! A35 A(9,12,11) 139.5507 estimate D2E/DX2 ! ! A36 A(10,12,11) 92.8929 estimate D2E/DX2 ! ! D1 D(4,5,7,6) 169.1864 estimate D2E/DX2 ! ! D2 D(4,5,7,8) 1.0695 estimate D2E/DX2 ! ! D3 D(12,5,7,6) -1.6765 estimate D2E/DX2 ! ! D4 D(12,5,7,8) -169.7933 estimate D2E/DX2 ! ! D5 D(4,5,10,3) 2.1121 estimate D2E/DX2 ! ! D6 D(4,5,10,6) 170.544 estimate D2E/DX2 ! ! D7 D(11,5,10,3) -170.2336 estimate D2E/DX2 ! ! D8 D(11,5,10,6) -1.8017 estimate D2E/DX2 ! ! D9 D(4,5,11,1) -1.0481 estimate D2E/DX2 ! ! D10 D(4,5,11,6) -169.1824 estimate D2E/DX2 ! ! D11 D(10,5,11,1) 169.8022 estimate D2E/DX2 ! ! D12 D(10,5,11,6) 1.6679 estimate D2E/DX2 ! ! D13 D(4,5,12,6) -170.5465 estimate D2E/DX2 ! ! D14 D(4,5,12,9) -2.1185 estimate D2E/DX2 ! ! D15 D(7,5,12,6) 1.8108 estimate D2E/DX2 ! ! D16 D(7,5,12,9) 170.2388 estimate D2E/DX2 ! ! D17 D(2,6,7,5) -169.1879 estimate D2E/DX2 ! ! D18 D(2,6,7,8) -1.0711 estimate D2E/DX2 ! ! D19 D(12,6,7,5) 1.6765 estimate D2E/DX2 ! ! D20 D(12,6,7,8) 169.7933 estimate D2E/DX2 ! ! D21 D(2,6,10,3) -2.1124 estimate D2E/DX2 ! ! D22 D(2,6,10,5) -170.5446 estimate D2E/DX2 ! ! D23 D(11,6,10,3) 170.2338 estimate D2E/DX2 ! ! D24 D(11,6,10,5) 1.8016 estimate D2E/DX2 ! ! D25 D(2,6,11,1) 1.0492 estimate D2E/DX2 ! ! D26 D(2,6,11,5) 169.1833 estimate D2E/DX2 ! ! D27 D(10,6,11,1) -169.802 estimate D2E/DX2 ! ! D28 D(10,6,11,5) -1.6679 estimate D2E/DX2 ! ! D29 D(2,6,12,5) 170.5477 estimate D2E/DX2 ! ! D30 D(2,6,12,9) 2.1198 estimate D2E/DX2 ! ! D31 D(7,6,12,5) -1.8108 estimate D2E/DX2 ! ! D32 D(7,6,12,9) -170.2387 estimate D2E/DX2 ! ! D33 D(8,7,10,3) -0.0015 estimate D2E/DX2 ! ! D34 D(8,7,10,12) -179.9998 estimate D2E/DX2 ! ! D35 D(11,7,10,3) 179.9992 estimate D2E/DX2 ! ! D36 D(11,7,10,12) 0.0008 estimate D2E/DX2 ! ! D37 D(8,7,11,1) -0.0001 estimate D2E/DX2 ! ! D38 D(8,7,11,12) -180.0 estimate D2E/DX2 ! ! D39 D(10,7,11,1) 179.9992 estimate D2E/DX2 ! ! D40 D(10,7,11,12) -0.0008 estimate D2E/DX2 ! ! D41 D(3,10,12,9) 0.0018 estimate D2E/DX2 ! ! D42 D(3,10,12,11) -179.9995 estimate D2E/DX2 ! ! D43 D(7,10,12,9) -179.9995 estimate D2E/DX2 ! ! D44 D(7,10,12,11) -0.0008 estimate D2E/DX2 ! ! D45 D(1,11,12,9) -0.0007 estimate D2E/DX2 ! ! D46 D(1,11,12,10) -179.9991 estimate D2E/DX2 ! ! D47 D(7,11,12,9) 179.9992 estimate D2E/DX2 ! ! D48 D(7,11,12,10) 0.0008 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122421 -0.572150 0.888818 2 1 0 2.349576 -0.497007 1.182080 3 1 0 2.068180 2.544099 1.747354 4 1 0 -1.020586 2.837292 1.604092 5 5 0 -0.287285 1.954422 1.335765 6 5 0 1.437991 0.247517 1.119734 7 5 0 0.646213 1.325866 0.016713 8 1 0 0.834762 1.657795 -1.100109 9 1 0 0.501500 0.759067 3.339391 10 6 0 1.326233 1.837278 1.406834 11 6 0 -0.289207 0.260069 0.967400 12 5 0 0.480861 0.874062 2.265901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.485170 0.000000 3 H 4.541809 3.105969 0.000000 4 H 3.485152 4.759584 3.105956 0.000000 5 B 2.698292 3.603631 2.462791 1.178639 0.000000 6 B 2.698312 1.178639 2.462790 3.603628 2.436549 7 B 2.736987 2.753614 2.549745 2.753616 1.733897 8 H 3.571981 3.485143 3.227212 3.485145 2.698233 9 H 3.227161 3.105978 2.859267 3.105966 2.462838 10 C 3.474132 2.558639 1.079831 2.558613 1.619325 11 C 1.180258 2.753621 3.373780 2.753610 1.733934 12 B 2.560937 2.558631 2.361672 2.558634 1.619376 6 7 8 9 10 6 B 0.000000 7 B 1.733899 0.000000 8 H 2.698235 1.180262 0.000000 9 H 2.462839 3.373780 4.541799 0.000000 10 C 1.619338 1.629848 2.560961 2.361673 0.000000 11 C 1.733948 1.707261 2.737067 2.549619 2.300073 12 B 1.619369 2.300068 3.474120 1.079829 1.542866 11 12 11 C 0.000000 12 B 1.629754 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1574819 6.0293633 5.8461412 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.1714380553 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.83D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -179.211737931 A.U. after 14 cycles NFock= 14 Conv=0.75D-09 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.25371 -10.22457 -6.75959 -6.75875 -6.75867 Alpha occ. eigenvalues -- -6.72077 -0.88572 -0.67588 -0.53950 -0.53900 Alpha occ. eigenvalues -- -0.52664 -0.43085 -0.40738 -0.39757 -0.35415 Alpha occ. eigenvalues -- -0.33927 -0.33694 -0.33428 -0.26989 Alpha virt. eigenvalues -- 0.01078 0.02182 0.05835 0.06878 0.09025 Alpha virt. eigenvalues -- 0.13297 0.15313 0.16263 0.16643 0.19344 Alpha virt. eigenvalues -- 0.20163 0.21707 0.23400 0.26734 0.27506 Alpha virt. eigenvalues -- 0.31102 0.35268 0.38808 0.40435 0.40681 Alpha virt. eigenvalues -- 0.45094 0.47667 0.48019 0.50662 0.52829 Alpha virt. eigenvalues -- 0.53960 0.56221 0.59086 0.64843 0.69401 Alpha virt. eigenvalues -- 0.70579 0.72082 0.73077 0.76874 0.82792 Alpha virt. eigenvalues -- 0.84844 0.86779 0.87853 0.89129 0.92278 Alpha virt. eigenvalues -- 0.99635 1.02440 1.15900 1.16237 1.19529 Alpha virt. eigenvalues -- 1.20865 1.24035 1.35158 1.36892 1.42767 Alpha virt. eigenvalues -- 1.43260 1.46986 1.50153 1.59983 1.62830 Alpha virt. eigenvalues -- 1.63619 1.68529 1.73771 1.74483 1.77444 Alpha virt. eigenvalues -- 1.86085 1.87325 1.96320 1.99058 2.03262 Alpha virt. eigenvalues -- 2.04448 2.05879 2.15887 2.17135 2.20123 Alpha virt. eigenvalues -- 2.24556 2.25969 2.30831 2.32595 2.34339 Alpha virt. eigenvalues -- 2.35459 2.35757 2.36179 2.41482 2.47163 Alpha virt. eigenvalues -- 2.53129 2.53669 2.59790 2.61977 2.67869 Alpha virt. eigenvalues -- 2.69902 2.81087 2.82976 2.91499 3.13080 Alpha virt. eigenvalues -- 3.15636 3.21331 3.28465 3.47652 3.56332 Alpha virt. eigenvalues -- 3.84049 3.89265 4.07577 4.14361 4.54971 Alpha virt. eigenvalues -- 4.76049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.553404 -0.000025 -0.000128 -0.000025 -0.010482 -0.010482 2 H -0.000025 0.652480 -0.000214 -0.000090 0.004257 0.372286 3 H -0.000128 -0.000214 0.562194 -0.000214 -0.014081 -0.014080 4 H -0.000025 -0.000090 -0.000214 0.652482 0.372286 0.004257 5 B -0.010482 0.004257 -0.014081 0.372286 3.644584 -0.081796 6 B -0.010482 0.372286 -0.014080 0.004257 -0.081796 3.644588 7 B -0.011284 -0.003870 -0.018214 -0.003871 0.243722 0.243725 8 H -0.000038 -0.000373 -0.000283 -0.000373 0.001334 0.001335 9 H -0.000058 -0.001755 -0.000598 -0.001755 -0.000940 -0.000942 10 C 0.004271 -0.009557 0.366727 -0.009557 0.273126 0.273121 11 C 0.351471 -0.006116 0.007576 -0.006115 0.249408 0.249405 12 B -0.015699 -0.002072 -0.025382 -0.002072 0.272975 0.272981 7 8 9 10 11 12 1 H -0.011284 -0.000038 -0.000058 0.004271 0.351471 -0.015699 2 H -0.003870 -0.000373 -0.001755 -0.009557 -0.006116 -0.002072 3 H -0.018214 -0.000283 -0.000598 0.366727 0.007576 -0.025382 4 H -0.003871 -0.000373 -0.001755 -0.009557 -0.006115 -0.002072 5 B 0.243722 0.001334 -0.000940 0.273126 0.249408 0.272975 6 B 0.243725 0.001335 -0.000942 0.273121 0.249405 0.272981 7 B 3.679863 0.362408 0.006146 0.301330 0.258805 -0.079132 8 H 0.362408 0.656389 -0.000219 -0.012235 -0.008831 0.002476 9 H 0.006146 -0.000219 0.640551 -0.011398 -0.005963 0.351890 10 C 0.301330 -0.012235 -0.011398 4.784014 -0.097417 0.274935 11 C 0.258805 -0.008831 -0.005963 -0.097417 5.074814 0.233793 12 B -0.079132 0.002476 0.351890 0.274935 0.233793 3.678017 Mulliken charges: 1 1 H 0.139076 2 H -0.004951 3 H 0.136697 4 H -0.004952 5 B 0.045607 6 B 0.045602 7 B 0.020372 8 H -0.001590 9 H 0.025040 10 C -0.137360 11 C -0.300830 12 B 0.037290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B 0.040655 6 B 0.040651 7 B 0.018782 10 C -0.000663 11 C -0.161754 12 B 0.062330 Electronic spatial extent (au): = 752.0201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0755 Y= -0.0917 Z= 0.1219 Tot= 0.1702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9415 YY= -35.2883 ZZ= -39.5900 XY= 4.1267 XZ= 1.2110 YZ= 1.3523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6651 YY= 1.3183 ZZ= -2.9834 XY= 4.1267 XZ= 1.2110 YZ= 1.3523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.9268 YYY= -115.7575 ZZZ= -141.5842 XYY= -11.6127 XXY= -34.4332 XXZ= -39.2105 XZZ= -18.5988 YZZ= -39.2486 YYZ= -38.1268 XYZ= 7.3324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.0408 YYYY= -432.7500 ZZZZ= -532.6849 XXXY= -41.8569 XXXZ= -62.3106 YYYX= -33.2920 YYYZ= -126.2596 ZZZX= -68.7541 ZZZY= -143.6220 XXYY= -98.4318 XXZZ= -118.3743 YYZZ= -149.2537 XXYZ= -34.8275 YYXZ= -6.5703 ZZXY= -7.2322 N-N= 1.761714380553D+02 E-N=-7.640487118004D+02 KE= 1.774459263318D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.039576018 0.040202333 -0.001595255 2 1 -0.002821691 -0.003417503 -0.005799305 3 1 0.000259560 0.001191804 -0.007337309 4 1 -0.004111626 -0.002142285 -0.005637983 5 5 -0.010659584 0.002139842 -0.017398510 6 5 -0.000030534 -0.008373338 -0.018730345 7 5 -0.003242248 -0.001826490 -0.011460924 8 1 -0.004475797 -0.004282253 -0.001909580 9 1 -0.004667746 -0.012935618 0.064934745 10 6 -0.018093923 -0.015772110 -0.019887808 11 6 0.026451803 0.025701868 0.008176512 12 5 -0.018184232 -0.020486250 0.016645763 ------------------------------------------------------------------- Cartesian Forces: Max 0.064934745 RMS 0.018414872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065841873 RMS 0.011802809 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02230 0.02320 0.02581 0.02799 0.03104 Eigenvalues --- 0.03167 0.03366 0.03417 0.03671 0.05058 Eigenvalues --- 0.05234 0.05527 0.07536 0.07968 0.08013 Eigenvalues --- 0.16885 0.17571 0.18941 0.19766 0.20568 Eigenvalues --- 0.21703 0.21804 0.21931 0.24880 0.26164 Eigenvalues --- 0.26164 0.26293 0.26293 0.36015 0.36015 RFO step: Lambda=-4.89343158D-02 EMin= 2.23010323D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03687324 RMS(Int)= 0.00070840 Iteration 2 RMS(Cart)= 0.00054138 RMS(Int)= 0.00039861 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00039861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23036 -0.05618 0.00000 -0.13452 -0.13452 2.09584 R2 2.22731 -0.00033 0.00000 -0.00079 -0.00079 2.22652 R3 2.04058 -0.00136 0.00000 -0.00246 -0.00246 2.03812 R4 2.22730 -0.00033 0.00000 -0.00079 -0.00079 2.22652 R5 3.27659 0.00376 0.00000 0.00469 0.00402 3.28061 R6 3.06008 -0.00312 0.00000 -0.00766 -0.00821 3.05187 R7 3.27666 -0.02138 0.00000 -0.07050 -0.07038 3.20628 R8 3.06018 0.02449 0.00000 0.06822 0.06791 3.12808 R9 3.27659 0.00376 0.00000 0.00469 0.00402 3.28061 R10 3.06011 -0.00312 0.00000 -0.00766 -0.00822 3.05189 R11 3.27669 -0.02138 0.00000 -0.07050 -0.07038 3.20631 R12 3.06016 0.02449 0.00000 0.06823 0.06791 3.12807 R13 2.23037 -0.00011 0.00000 -0.00027 -0.00027 2.23010 R14 3.07997 -0.00549 0.00000 -0.01116 -0.01139 3.06857 R15 3.22626 -0.01824 0.00000 -0.06479 -0.06397 3.16229 R16 2.04058 0.06584 0.00000 0.11969 0.11969 2.16027 R17 2.91559 0.02027 0.00000 0.04990 0.05056 2.96616 R18 3.07979 -0.00815 0.00000 -0.02549 -0.02383 3.05595 A1 2.46497 -0.00325 0.00000 -0.01740 -0.01748 2.44749 A2 2.29712 0.00573 0.00000 0.02834 0.02842 2.32554 A3 2.46488 0.00551 0.00000 0.00598 0.00598 2.47086 A4 2.29707 -0.00314 0.00000 0.00200 0.00199 2.29906 A5 1.51049 0.00709 0.00000 0.01988 0.01953 1.53002 A6 1.51050 -0.01074 0.00000 -0.03094 -0.03130 1.47920 A7 2.46496 -0.00325 0.00000 -0.01740 -0.01748 2.44748 A8 2.29714 0.00573 0.00000 0.02834 0.02842 2.32556 A9 2.46487 0.00551 0.00000 0.00598 0.00598 2.47085 A10 2.29708 -0.00314 0.00000 0.00200 0.00199 2.29907 A11 1.51049 0.00709 0.00000 0.01988 0.01953 1.53002 A12 1.51048 -0.01074 0.00000 -0.03094 -0.03130 1.47918 A13 1.55815 0.00066 0.00000 0.00367 0.00342 1.56157 A14 2.35168 0.00014 0.00000 0.00180 0.00161 2.35329 A15 2.35169 0.00014 0.00000 0.00180 0.00161 2.35330 A16 2.28124 0.00536 0.00000 0.03006 0.03001 2.31125 A17 2.48163 0.00577 0.00000 0.00199 0.00267 2.48430 A18 1.52032 -0.01113 0.00000 -0.03205 -0.03269 1.48763 A19 2.27985 -0.00230 0.00000 -0.00296 -0.00317 2.27668 A20 2.27983 -0.00230 0.00000 -0.00296 -0.00317 2.27666 A21 2.43569 -0.00678 0.00000 -0.03039 -0.03047 2.40522 A22 2.22628 -0.00528 0.00000 -0.00213 -0.00140 2.22488 A23 1.70319 0.00572 0.00000 0.01323 0.01297 1.71616 A24 1.62122 0.01206 0.00000 0.03251 0.03188 1.65309 A25 2.35174 -0.00729 0.00000 -0.02045 -0.02131 2.33043 A26 2.35175 -0.00729 0.00000 -0.02044 -0.02131 2.33044 A27 2.48146 -0.00990 0.00000 -0.04489 -0.04567 2.43579 A28 2.28136 -0.01353 0.00000 -0.02385 -0.02400 2.25737 A29 1.55810 0.01582 0.00000 0.04898 0.04994 1.60804 A30 1.52037 0.02343 0.00000 0.06874 0.06966 1.59003 A31 1.70313 -0.01489 0.00000 -0.04341 -0.04246 1.66067 A32 2.27986 0.00778 0.00000 0.02467 0.02403 2.30389 A33 2.27987 0.00778 0.00000 0.02467 0.02403 2.30390 A34 2.22628 0.01450 0.00000 0.05163 0.05095 2.27723 A35 2.43562 0.00986 0.00000 0.01757 0.01790 2.45352 A36 1.62129 -0.02436 0.00000 -0.06920 -0.06885 1.55243 D1 2.95286 0.00456 0.00000 0.03549 0.03525 2.98811 D2 0.01867 0.00004 0.00000 0.00100 0.00077 0.01943 D3 -0.02926 -0.00084 0.00000 0.00005 0.00000 -0.02926 D4 -2.96345 -0.00536 0.00000 -0.03444 -0.03449 -2.99794 D5 0.03686 -0.00110 0.00000 -0.01015 -0.00999 0.02687 D6 2.97655 0.00431 0.00000 0.02576 0.02591 3.00246 D7 -2.97114 -0.00428 0.00000 -0.02988 -0.02975 -3.00088 D8 -0.03144 0.00113 0.00000 0.00603 0.00615 -0.02529 D9 -0.01829 0.00142 0.00000 0.00693 0.00702 -0.01128 D10 -2.95279 -0.00444 0.00000 -0.03160 -0.03144 -2.98423 D11 2.96361 0.00495 0.00000 0.03343 0.03318 2.99679 D12 0.02911 -0.00091 0.00000 -0.00510 -0.00527 0.02384 D13 -2.97660 -0.00371 0.00000 -0.02731 -0.02778 -3.00438 D14 -0.03697 -0.00017 0.00000 0.00266 0.00259 -0.03439 D15 0.03160 0.00063 0.00000 -0.00089 -0.00079 0.03081 D16 2.97123 0.00417 0.00000 0.02908 0.02958 3.00081 D17 -2.95289 -0.00456 0.00000 -0.03549 -0.03525 -2.98814 D18 -0.01869 -0.00004 0.00000 -0.00100 -0.00077 -0.01946 D19 0.02926 0.00084 0.00000 -0.00005 0.00000 0.02926 D20 2.96345 0.00536 0.00000 0.03444 0.03449 2.99794 D21 -0.03687 0.00110 0.00000 0.01015 0.00999 -0.02688 D22 -2.97656 -0.00431 0.00000 -0.02576 -0.02591 -3.00247 D23 2.97114 0.00428 0.00000 0.02988 0.02974 3.00089 D24 0.03144 -0.00113 0.00000 -0.00603 -0.00615 0.02529 D25 0.01831 -0.00142 0.00000 -0.00693 -0.00702 0.01130 D26 2.95281 0.00444 0.00000 0.03160 0.03144 2.98425 D27 -2.96360 -0.00495 0.00000 -0.03343 -0.03318 -2.99679 D28 -0.02911 0.00091 0.00000 0.00510 0.00527 -0.02384 D29 2.97662 0.00371 0.00000 0.02731 0.02779 3.00441 D30 0.03700 0.00017 0.00000 -0.00266 -0.00259 0.03441 D31 -0.03160 -0.00063 0.00000 0.00089 0.00079 -0.03081 D32 -2.97123 -0.00417 0.00000 -0.02908 -0.02958 -3.00081 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D45 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D46 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D47 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D48 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.065842 0.000015 NO RMS Force 0.011803 0.000010 NO Maximum Displacement 0.192164 0.000060 NO RMS Displacement 0.036885 0.000040 NO Predicted change in Energy=-2.543919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.036490 -0.484342 0.881285 2 1 0 2.337289 -0.517018 1.145035 3 1 0 2.060072 2.539741 1.717036 4 1 0 -1.045056 2.829335 1.568574 5 5 0 -0.293192 1.954500 1.328635 6 5 0 1.437190 0.242544 1.111964 7 5 0 0.644098 1.324561 0.010132 8 1 0 0.813903 1.638559 -1.114704 9 1 0 0.473514 0.717912 3.441080 10 6 0 1.315103 1.826775 1.400932 11 6 0 -0.253335 0.295093 0.977145 12 5 0 0.472719 0.860649 2.306859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.384231 0.000000 3 H 4.408204 3.122148 0.000000 4 H 3.384213 4.776790 3.122135 0.000000 5 B 2.588545 3.614075 2.455853 1.178222 0.000000 6 B 2.588565 1.178222 2.455852 3.614073 2.443759 7 B 2.618286 2.747056 2.528867 2.747058 1.736026 8 H 3.451759 3.474714 3.222393 3.474717 2.700996 9 H 3.205945 3.204767 2.967921 3.204753 2.565037 10 C 3.337857 2.569769 1.078527 2.569744 1.614978 11 C 1.109073 2.720119 3.307224 2.720109 1.696692 12 B 2.473657 2.593149 2.384728 2.593151 1.655310 6 7 8 9 10 6 B 0.000000 7 B 1.736027 0.000000 8 H 2.700998 1.180120 0.000000 9 H 2.565040 3.488342 4.660324 0.000000 10 C 1.614991 1.623820 2.571974 2.469829 0.000000 11 C 1.696706 1.673411 2.705500 2.603471 2.232855 12 B 1.655304 2.349371 3.525428 1.143167 1.569623 11 12 11 C 0.000000 12 B 1.617141 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2189486 6.0023997 5.8894009 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.5431727427 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.002714 0.002119 0.004929 Rot= 1.000000 0.000016 -0.000016 -0.000002 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -179.238772956 A.U. after 13 cycles NFock= 13 Conv=0.38D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014143379 0.014823701 -0.004181465 2 1 -0.002626334 -0.002838767 -0.005001045 3 1 0.001344859 0.002141210 -0.006170434 4 1 -0.003437564 -0.002037133 -0.004899546 5 5 -0.002335994 -0.003817125 -0.010719308 6 5 -0.005122341 -0.001055357 -0.010367288 7 5 -0.002168244 -0.001696032 -0.003919677 8 1 -0.003790423 -0.003712273 -0.000939631 9 1 -0.004158253 -0.006724885 0.019928622 10 6 -0.007385181 -0.006565984 -0.007093775 11 6 0.023585205 0.023094462 0.005905232 12 5 -0.008049109 -0.011611816 0.027458315 ------------------------------------------------------------------- Cartesian Forces: Max 0.027458315 RMS 0.009957011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020609401 RMS 0.005498289 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.70D-02 DEPred=-2.54D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7514D-01 Trust test= 1.06D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02298 0.02345 0.02548 0.02805 0.03102 Eigenvalues --- 0.03158 0.03353 0.03406 0.03649 0.04918 Eigenvalues --- 0.05157 0.05462 0.07524 0.07939 0.08034 Eigenvalues --- 0.15528 0.16893 0.19016 0.19200 0.20576 Eigenvalues --- 0.21105 0.21802 0.21845 0.24313 0.26161 Eigenvalues --- 0.26292 0.26293 0.27405 0.36002 0.38957 RFO step: Lambda=-5.96205267D-03 EMin= 2.29772856D-02 Quartic linear search produced a step of 0.90942. Iteration 1 RMS(Cart)= 0.04763630 RMS(Int)= 0.00210459 Iteration 2 RMS(Cart)= 0.00150511 RMS(Int)= 0.00149748 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00149748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09584 -0.02004 -0.12234 0.03524 -0.08709 2.00875 R2 2.22652 -0.00032 -0.00072 -0.00120 -0.00191 2.22460 R3 2.03812 0.00054 -0.00224 0.00588 0.00364 2.04176 R4 2.22652 -0.00032 -0.00072 -0.00120 -0.00191 2.22460 R5 3.28061 -0.00020 0.00366 -0.02474 -0.02301 3.25761 R6 3.05187 -0.00148 -0.00747 0.00636 -0.00268 3.04919 R7 3.20628 -0.01370 -0.06400 -0.04998 -0.11372 3.09257 R8 3.12808 0.01297 0.06175 0.02068 0.08174 3.20982 R9 3.28061 -0.00020 0.00366 -0.02474 -0.02300 3.25761 R10 3.05189 -0.00148 -0.00747 0.00636 -0.00268 3.04921 R11 3.20631 -0.01369 -0.06400 -0.04995 -0.11369 3.09262 R12 3.12807 0.01297 0.06176 0.02066 0.08173 3.20980 R13 2.23010 -0.00064 -0.00024 -0.00416 -0.00441 2.22569 R14 3.06857 -0.00159 -0.01036 0.00799 -0.00295 3.06562 R15 3.16229 -0.01172 -0.05817 -0.04643 -0.10223 3.06006 R16 2.16027 0.02061 0.10885 -0.04411 0.06474 2.22502 R17 2.96616 0.01292 0.04598 0.02558 0.07316 3.03931 R18 3.05595 -0.00208 -0.02167 0.01227 -0.00464 3.05132 A1 2.44749 -0.00248 -0.01590 -0.02595 -0.04326 2.40423 A2 2.32554 0.00289 0.02584 0.02588 0.05194 2.37748 A3 2.47086 0.00227 0.00544 -0.02172 -0.01781 2.45304 A4 2.29906 -0.00176 0.00181 0.01670 0.01798 2.31704 A5 1.53002 0.00464 0.01776 0.01385 0.03082 1.56084 A6 1.47920 -0.00480 -0.02846 0.00083 -0.02847 1.45073 A7 2.44748 -0.00248 -0.01590 -0.02596 -0.04326 2.40422 A8 2.32556 0.00289 0.02585 0.02589 0.05195 2.37751 A9 2.47085 0.00227 0.00544 -0.02172 -0.01782 2.45303 A10 2.29907 -0.00176 0.00181 0.01670 0.01798 2.31705 A11 1.53002 0.00464 0.01776 0.01385 0.03083 1.56085 A12 1.47918 -0.00480 -0.02846 0.00082 -0.02848 1.45071 A13 1.56157 -0.00004 0.00311 0.00188 0.00408 1.56565 A14 2.35329 0.00035 0.00146 0.00345 0.00336 2.35665 A15 2.35330 0.00035 0.00146 0.00345 0.00336 2.35666 A16 2.31125 0.00318 0.02729 0.02631 0.05269 2.36394 A17 2.48430 0.00224 0.00243 -0.02547 -0.02050 2.46380 A18 1.48763 -0.00542 -0.02973 -0.00084 -0.03219 1.45544 A19 2.27668 -0.00012 -0.00288 0.01468 0.01012 2.28680 A20 2.27666 -0.00012 -0.00288 0.01468 0.01012 2.28678 A21 2.40522 -0.00374 -0.02771 -0.03125 -0.05905 2.34617 A22 2.22488 -0.00172 -0.00127 0.02937 0.02996 2.25484 A23 1.71616 0.00094 0.01180 -0.02008 -0.00946 1.70671 A24 1.65309 0.00546 0.02899 0.00188 0.02909 1.68218 A25 2.33043 -0.00396 -0.01938 -0.00457 -0.02781 2.30262 A26 2.33044 -0.00396 -0.01938 -0.00456 -0.02781 2.30263 A27 2.43579 -0.00682 -0.04153 -0.04668 -0.09030 2.34549 A28 2.25737 -0.00664 -0.02182 0.02213 0.00049 2.25785 A29 1.60804 0.00870 0.04542 0.01866 0.06679 1.67483 A30 1.59003 0.01346 0.06335 0.02455 0.08981 1.67984 A31 1.66067 -0.00925 -0.03861 -0.02889 -0.06518 1.59550 A32 2.30389 0.00491 0.02185 0.01883 0.03786 2.34175 A33 2.30390 0.00491 0.02185 0.01883 0.03786 2.34176 A34 2.27723 0.00797 0.04634 0.03452 0.07877 2.35600 A35 2.45352 0.00553 0.01628 -0.00893 0.00795 2.46147 A36 1.55243 -0.01350 -0.06262 -0.02559 -0.08672 1.46572 D1 2.98811 0.00383 0.03206 0.05683 0.08657 3.07468 D2 0.01943 -0.00001 0.00070 0.00655 0.00552 0.02495 D3 -0.02926 -0.00005 0.00000 0.01088 0.01071 -0.01855 D4 -2.99794 -0.00389 -0.03137 -0.03940 -0.07034 -3.06828 D5 0.02687 -0.00088 -0.00909 -0.01697 -0.02482 0.00205 D6 3.00246 0.00334 0.02356 0.03933 0.06473 3.06719 D7 -3.00088 -0.00354 -0.02705 -0.05127 -0.07889 -3.07977 D8 -0.02529 0.00068 0.00560 0.00503 0.01065 -0.01464 D9 -0.01128 0.00087 0.00638 0.00451 0.01184 0.00056 D10 -2.98423 -0.00365 -0.02859 -0.05147 -0.07790 -3.06213 D11 2.99679 0.00397 0.03018 0.05174 0.08028 3.07707 D12 0.02384 -0.00055 -0.00480 -0.00424 -0.00946 0.01438 D13 -3.00438 -0.00327 -0.02527 -0.04636 -0.07410 -3.07848 D14 -0.03439 0.00014 0.00235 0.00478 0.00609 -0.02829 D15 0.03081 -0.00010 -0.00072 -0.01197 -0.01198 0.01883 D16 3.00081 0.00331 0.02690 0.03917 0.06821 3.06902 D17 -2.98814 -0.00383 -0.03206 -0.05685 -0.08658 -3.07472 D18 -0.01946 0.00001 -0.00070 -0.00657 -0.00553 -0.02499 D19 0.02926 0.00005 0.00000 -0.01088 -0.01071 0.01855 D20 2.99794 0.00389 0.03137 0.03940 0.07034 3.06828 D21 -0.02688 0.00088 0.00908 0.01696 0.02480 -0.00207 D22 -3.00247 -0.00334 -0.02356 -0.03934 -0.06474 -3.06721 D23 3.00089 0.00354 0.02705 0.05127 0.07889 3.07978 D24 0.02529 -0.00068 -0.00560 -0.00503 -0.01065 0.01464 D25 0.01130 -0.00087 -0.00638 -0.00450 -0.01183 -0.00053 D26 2.98425 0.00365 0.02859 0.05149 0.07791 3.06216 D27 -2.99679 -0.00397 -0.03018 -0.05175 -0.08028 -3.07707 D28 -0.02384 0.00055 0.00480 0.00424 0.00946 -0.01438 D29 3.00441 0.00327 0.02527 0.04637 0.07411 3.07852 D30 0.03441 -0.00014 -0.00235 -0.00477 -0.00608 0.02833 D31 -0.03081 0.00010 0.00072 0.01197 0.01198 -0.01883 D32 -3.00081 -0.00331 -0.02690 -0.03917 -0.06821 -3.06902 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D36 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D37 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D40 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D41 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D42 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D43 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D44 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D45 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D46 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D47 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D48 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.020609 0.000015 NO RMS Force 0.005498 0.000010 NO Maximum Displacement 0.185723 0.000060 NO RMS Displacement 0.047680 0.000040 NO Predicted change in Energy=-1.160094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.946738 -0.389071 0.845389 2 1 0 2.297008 -0.551906 1.078026 3 1 0 2.071174 2.556974 1.669584 4 1 0 -1.087971 2.797049 1.501894 5 5 0 -0.289788 1.949243 1.328825 6 5 0 1.431997 0.245802 1.113237 7 5 0 0.647428 1.326296 0.022982 8 1 0 0.774537 1.598900 -1.115751 9 1 0 0.433665 0.665189 3.539360 10 6 0 1.316928 1.827067 1.413205 11 6 0 -0.197321 0.348907 0.999343 12 5 0 0.474898 0.853858 2.377878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.256152 0.000000 3 H 4.297241 3.172708 0.000000 4 H 3.256118 4.780506 3.172689 0.000000 5 B 2.476491 3.606960 2.461624 1.177210 0.000000 6 B 2.476527 1.177210 2.461622 3.606958 2.431611 7 B 2.481976 2.713278 2.500584 2.713282 1.723851 8 H 3.280380 3.428781 3.218270 3.428784 2.689141 9 H 3.205380 3.318363 3.123516 3.318354 2.656811 10 C 3.218364 2.594690 1.080455 2.594661 1.613562 11 C 1.062986 2.653174 3.235870 2.653151 1.636516 12 B 2.431963 2.643080 2.439341 2.643085 1.698566 6 7 8 9 10 6 B 0.000000 7 B 1.723853 0.000000 8 H 2.689147 1.177787 0.000000 9 H 2.656808 3.584365 4.760049 0.000000 10 C 1.613574 1.622258 2.596510 2.578886 0.000000 11 C 1.636545 1.619312 2.642085 2.636260 2.156198 12 B 1.698555 2.408008 3.584734 1.177428 1.608336 11 12 11 C 0.000000 12 B 1.614687 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2723092 6.2177724 5.7810187 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3794756727 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.17D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.015251 0.012205 0.025345 Rot= 1.000000 -0.000032 0.000032 0.000004 Ang= -0.01 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -179.251017866 A.U. after 13 cycles NFock= 13 Conv=0.46D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009181499 -0.008618550 -0.005236841 2 1 -0.001374706 -0.001462728 -0.002881268 3 1 0.000553203 0.000982459 -0.003336478 4 1 -0.001809902 -0.001033839 -0.002827446 5 5 0.002218663 -0.001510940 -0.001263812 6 5 -0.001673564 0.002329934 -0.000779652 7 5 0.002645837 0.002666301 0.000025640 8 1 -0.002003566 -0.001949802 -0.000594857 9 1 -0.002229115 -0.002242931 -0.000076154 10 6 0.005371872 0.005034457 0.003089987 11 6 0.006752699 0.006178516 0.005074083 12 5 0.000730079 -0.000372877 0.008806797 ------------------------------------------------------------------- Cartesian Forces: Max 0.009181499 RMS 0.003817011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013214925 RMS 0.001713928 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.22D-02 DEPred=-1.16D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 8.4853D-01 1.4338D+00 Trust test= 1.06D+00 RLast= 4.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02413 0.02418 0.02483 0.02809 0.03100 Eigenvalues --- 0.03134 0.03211 0.03574 0.03585 0.04034 Eigenvalues --- 0.05328 0.05337 0.07466 0.07856 0.08040 Eigenvalues --- 0.15922 0.16919 0.19115 0.19222 0.20603 Eigenvalues --- 0.21051 0.21786 0.21952 0.24111 0.26165 Eigenvalues --- 0.26293 0.26293 0.30675 0.36002 0.40276 RFO step: Lambda=-2.09040636D-03 EMin= 2.41265650D-02 Quartic linear search produced a step of 0.10938. Iteration 1 RMS(Cart)= 0.01650737 RMS(Int)= 0.00050047 Iteration 2 RMS(Cart)= 0.00029961 RMS(Int)= 0.00039161 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00039161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00875 0.01321 -0.00953 0.05069 0.04116 2.04991 R2 2.22460 0.00007 -0.00021 0.00031 0.00010 2.22471 R3 2.04176 0.00026 0.00040 0.00049 0.00089 2.04265 R4 2.22460 0.00007 -0.00021 0.00031 0.00010 2.22470 R5 3.25761 -0.00128 -0.00252 -0.01268 -0.01541 3.24220 R6 3.04919 0.00135 -0.00029 0.00956 0.00910 3.05829 R7 3.09257 -0.00068 -0.01244 -0.00882 -0.02130 3.07127 R8 3.20982 0.00174 0.00894 0.01364 0.02255 3.23237 R9 3.25761 -0.00129 -0.00252 -0.01269 -0.01542 3.24219 R10 3.04921 0.00135 -0.00029 0.00956 0.00910 3.05831 R11 3.09262 -0.00069 -0.01243 -0.00886 -0.02134 3.07129 R12 3.20980 0.00174 0.00894 0.01365 0.02256 3.23236 R13 2.22569 -0.00009 -0.00048 -0.00022 -0.00070 2.22499 R14 3.06562 0.00110 -0.00032 0.00608 0.00581 3.07143 R15 3.06006 0.00123 -0.01118 0.00454 -0.00644 3.05361 R16 2.22502 0.00036 0.00708 0.00569 0.01277 2.23778 R17 3.03931 0.00485 0.00800 0.02043 0.02858 3.06790 R18 3.05132 0.00197 -0.00051 0.00797 0.00799 3.05931 A1 2.40423 -0.00118 -0.00473 -0.01874 -0.02398 2.38025 A2 2.37748 0.00012 0.00568 0.01474 0.02035 2.39783 A3 2.45304 -0.00141 -0.00195 -0.01942 -0.02192 2.43113 A4 2.31704 0.00009 0.00197 0.01429 0.01604 2.33308 A5 1.56084 0.00115 0.00337 0.00556 0.00890 1.56975 A6 1.45073 0.00136 -0.00311 0.00610 0.00297 1.45370 A7 2.40422 -0.00118 -0.00473 -0.01875 -0.02399 2.38023 A8 2.37751 0.00012 0.00568 0.01472 0.02033 2.39784 A9 2.45303 -0.00141 -0.00195 -0.01941 -0.02191 2.43112 A10 2.31705 0.00009 0.00197 0.01429 0.01604 2.33309 A11 1.56085 0.00115 0.00337 0.00556 0.00891 1.56975 A12 1.45071 0.00136 -0.00311 0.00611 0.00298 1.45369 A13 1.56565 -0.00018 0.00045 0.00284 0.00308 1.56873 A14 2.35665 0.00018 0.00037 0.00019 -0.00002 2.35664 A15 2.35666 0.00018 0.00037 0.00020 -0.00001 2.35665 A16 2.36394 0.00022 0.00576 0.01740 0.02290 2.38684 A17 2.46380 -0.00110 -0.00224 -0.02061 -0.02246 2.44134 A18 1.45544 0.00088 -0.00352 0.00321 -0.00044 1.45501 A19 2.28680 0.00114 0.00111 0.00779 0.00825 2.29505 A20 2.28678 0.00114 0.00111 0.00780 0.00826 2.29504 A21 2.34617 -0.00076 -0.00646 -0.01948 -0.02597 2.32019 A22 2.25484 0.00148 0.00328 0.02263 0.02610 2.28094 A23 1.70671 -0.00213 -0.00103 -0.01284 -0.01406 1.69265 A24 1.68218 -0.00072 0.00318 -0.00315 -0.00013 1.68205 A25 2.30262 0.00038 -0.00304 0.00107 -0.00283 2.29979 A26 2.30263 0.00038 -0.00304 0.00106 -0.00285 2.29979 A27 2.34549 -0.00081 -0.00988 -0.02097 -0.03086 2.31463 A28 2.25785 0.00053 0.00005 0.01901 0.01896 2.27682 A29 1.67483 -0.00059 0.00731 0.00087 0.00829 1.68313 A30 1.67984 0.00028 0.00982 0.00196 0.01190 1.69174 A31 1.59550 -0.00211 -0.00713 -0.01377 -0.02069 1.57481 A32 2.34175 0.00114 0.00414 0.00846 0.01186 2.35361 A33 2.34176 0.00114 0.00414 0.00845 0.01186 2.35362 A34 2.35600 0.00129 0.00862 0.02162 0.02998 2.38597 A35 2.46147 -0.00085 0.00087 -0.01960 -0.01864 2.44283 A36 1.46572 -0.00044 -0.00948 -0.00202 -0.01133 1.45439 D1 3.07468 0.00172 0.00947 0.03107 0.03969 3.11437 D2 0.02495 -0.00018 0.00060 -0.00401 -0.00396 0.02099 D3 -0.01855 0.00031 0.00117 0.00523 0.00641 -0.01214 D4 -3.06828 -0.00159 -0.00769 -0.02985 -0.03724 -3.10552 D5 0.00205 -0.00033 -0.00271 -0.00707 -0.00930 -0.00724 D6 3.06719 0.00161 0.00708 0.02935 0.03725 3.10444 D7 -3.07977 -0.00149 -0.00863 -0.02791 -0.03695 -3.11672 D8 -0.01464 0.00044 0.00117 0.00851 0.00960 -0.00504 D9 0.00056 0.00031 0.00129 0.00469 0.00650 0.00706 D10 -3.06213 -0.00181 -0.00852 -0.03349 -0.04111 -3.10324 D11 3.07707 0.00170 0.00878 0.02994 0.03825 3.11532 D12 0.01438 -0.00042 -0.00103 -0.00825 -0.00936 0.00501 D13 -3.07848 -0.00156 -0.00810 -0.02763 -0.03655 -3.11503 D14 -0.02829 0.00023 0.00067 0.00667 0.00694 -0.02135 D15 0.01883 -0.00033 -0.00131 -0.00547 -0.00665 0.01218 D16 3.06902 0.00146 0.00746 0.02883 0.03683 3.10585 D17 -3.07472 -0.00172 -0.00947 -0.03105 -0.03966 -3.11438 D18 -0.02499 0.00018 -0.00060 0.00403 0.00398 -0.02101 D19 0.01855 -0.00031 -0.00117 -0.00523 -0.00641 0.01214 D20 3.06828 0.00159 0.00769 0.02985 0.03724 3.10552 D21 -0.00207 0.00033 0.00271 0.00706 0.00929 0.00721 D22 -3.06721 -0.00161 -0.00708 -0.02936 -0.03726 -3.10447 D23 3.07978 0.00149 0.00863 0.02791 0.03695 3.11672 D24 0.01464 -0.00044 -0.00117 -0.00851 -0.00960 0.00504 D25 -0.00053 -0.00031 -0.00129 -0.00469 -0.00650 -0.00703 D26 3.06216 0.00181 0.00852 0.03349 0.04111 3.10327 D27 -3.07707 -0.00170 -0.00878 -0.02994 -0.03825 -3.11532 D28 -0.01438 0.00042 0.00103 0.00825 0.00936 -0.00501 D29 3.07852 0.00156 0.00811 0.02761 0.03652 3.11504 D30 0.02833 -0.00023 -0.00067 -0.00670 -0.00696 0.02137 D31 -0.01883 0.00033 0.00131 0.00547 0.00665 -0.01218 D32 -3.06902 -0.00146 -0.00746 -0.02883 -0.03683 -3.10585 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D34 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D37 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D38 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D39 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D45 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D46 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D47 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D48 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.013215 0.000015 NO RMS Force 0.001714 0.000010 NO Maximum Displacement 0.061670 0.000060 NO RMS Displacement 0.016518 0.000040 NO Predicted change in Energy=-1.226004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.948187 -0.388198 0.826777 2 1 0 2.280252 -0.562391 1.045676 3 1 0 2.086512 2.574733 1.651734 4 1 0 -1.102391 2.784256 1.469260 5 5 0 -0.282786 1.950411 1.331789 6 5 0 1.433495 0.252398 1.116885 7 5 0 0.655564 1.333010 0.034897 8 1 0 0.761475 1.585016 -1.110346 9 1 0 0.416798 0.644791 3.565885 10 6 0 1.328942 1.837659 1.425435 11 6 0 -0.184906 0.359676 1.013349 12 5 0 0.481048 0.856950 2.402634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.240536 0.000000 3 H 4.320754 3.200999 0.000000 4 H 3.240529 4.777211 3.200984 0.000000 5 B 2.483321 3.600722 2.470975 1.177263 0.000000 6 B 2.483332 1.177263 2.470978 3.600721 2.423851 7 B 2.482267 2.693293 2.490713 2.693310 1.715697 8 H 3.250994 3.400951 3.219371 3.400962 2.681048 9 H 3.230010 3.358750 3.190078 3.358732 2.680530 10 C 3.240084 2.609492 1.080926 2.609473 1.618379 11 C 1.084768 2.632158 3.236256 2.632151 1.625245 12 B 2.465042 2.663269 2.468227 2.663263 1.710499 6 7 8 9 10 6 B 0.000000 7 B 1.715691 0.000000 8 H 2.681052 1.177415 0.000000 9 H 2.680531 3.605348 4.782255 0.000000 10 C 1.618390 1.625333 2.610754 2.614663 0.000000 11 C 1.625255 1.615902 2.628151 2.637950 2.155455 12 B 1.710494 2.421418 3.598575 1.184185 1.623462 11 12 11 C 0.000000 12 B 1.618916 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2323329 6.2294826 5.7663062 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.1400089120 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.12D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.010544 0.008733 0.015228 Rot= 1.000000 0.000015 -0.000015 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -179.252417333 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001977124 0.002115889 -0.000931580 2 1 -0.000613251 -0.000650978 -0.001482791 3 1 0.000057430 0.000247515 -0.001491863 4 1 -0.000831192 -0.000436804 -0.001456926 5 5 0.001245599 0.000217377 0.000927341 6 5 0.000324542 0.001123643 0.001043195 7 5 0.002487463 0.002502897 0.000078223 8 1 -0.001057726 -0.001024675 -0.000353515 9 1 -0.000965234 -0.000532677 -0.003498573 10 6 0.002705522 0.002400893 0.002600112 11 6 -0.006980745 -0.007198404 0.001124541 12 5 0.001650466 0.001235323 0.003441838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198404 RMS 0.002287784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288935 RMS 0.000712499 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.40D-03 DEPred=-1.23D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.4270D+00 5.9544D-01 Trust test= 1.14D+00 RLast= 1.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02421 0.02461 0.02470 0.02786 0.02815 Eigenvalues --- 0.03110 0.03164 0.03172 0.03556 0.03616 Eigenvalues --- 0.05303 0.05386 0.07467 0.07821 0.08039 Eigenvalues --- 0.16715 0.16928 0.19127 0.19537 0.20598 Eigenvalues --- 0.21038 0.21777 0.21983 0.23498 0.26165 Eigenvalues --- 0.26292 0.26293 0.35923 0.37175 0.39475 RFO step: Lambda=-4.61843520D-04 EMin= 2.42118343D-02 Quartic linear search produced a step of 0.25169. Iteration 1 RMS(Cart)= 0.00976960 RMS(Int)= 0.00023539 Iteration 2 RMS(Cart)= 0.00012711 RMS(Int)= 0.00019293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 -0.00269 0.01036 -0.01752 -0.00716 2.04276 R2 2.22471 0.00010 0.00003 0.00044 0.00047 2.22517 R3 2.04265 -0.00010 0.00022 -0.00041 -0.00019 2.04246 R4 2.22470 0.00010 0.00003 0.00044 0.00047 2.22517 R5 3.24220 -0.00042 -0.00388 -0.00521 -0.00913 3.23307 R6 3.05829 0.00078 0.00229 0.00593 0.00821 3.06650 R7 3.07127 0.00106 -0.00536 0.00335 -0.00204 3.06923 R8 3.23237 -0.00017 0.00568 0.00247 0.00814 3.24051 R9 3.24219 -0.00042 -0.00388 -0.00520 -0.00913 3.23306 R10 3.05831 0.00078 0.00229 0.00592 0.00820 3.06651 R11 3.07129 0.00106 -0.00537 0.00334 -0.00206 3.06923 R12 3.23236 -0.00017 0.00568 0.00247 0.00814 3.24051 R13 2.22499 0.00003 -0.00018 0.00014 -0.00003 2.22496 R14 3.07143 0.00051 0.00146 0.00266 0.00421 3.07564 R15 3.05361 0.00198 -0.00162 0.01151 0.00990 3.06351 R16 2.23778 -0.00329 0.00321 -0.00978 -0.00657 2.23122 R17 3.06790 0.00096 0.00719 0.00441 0.01160 3.07950 R18 3.05931 0.00096 0.00201 0.00418 0.00630 3.06561 A1 2.38025 -0.00051 -0.00604 -0.01038 -0.01665 2.36361 A2 2.39783 0.00005 0.00512 0.00704 0.01205 2.40988 A3 2.43113 -0.00104 -0.00552 -0.01167 -0.01741 2.41372 A4 2.33308 0.00040 0.00404 0.00991 0.01385 2.34692 A5 1.56975 0.00011 0.00224 0.00063 0.00290 1.57265 A6 1.45370 0.00100 0.00075 0.00503 0.00581 1.45951 A7 2.38023 -0.00051 -0.00604 -0.01039 -0.01665 2.36358 A8 2.39784 0.00005 0.00512 0.00702 0.01203 2.40987 A9 2.43112 -0.00104 -0.00551 -0.01166 -0.01740 2.41372 A10 2.33309 0.00040 0.00404 0.00991 0.01385 2.34694 A11 1.56975 0.00011 0.00224 0.00063 0.00290 1.57265 A12 1.45369 0.00100 0.00075 0.00504 0.00582 1.45951 A13 1.56873 -0.00003 0.00078 0.00178 0.00248 1.57121 A14 2.35664 0.00004 0.00000 -0.00042 -0.00074 2.35590 A15 2.35665 0.00004 0.00000 -0.00041 -0.00073 2.35592 A16 2.38684 0.00010 0.00576 0.01003 0.01568 2.40253 A17 2.44134 -0.00091 -0.00565 -0.01365 -0.01919 2.42215 A18 1.45501 0.00081 -0.00011 0.00362 0.00350 1.45851 A19 2.29505 0.00046 0.00208 0.00325 0.00500 2.30006 A20 2.29504 0.00046 0.00208 0.00326 0.00501 2.30005 A21 2.32019 -0.00031 -0.00654 -0.00944 -0.01601 2.30418 A22 2.28094 0.00093 0.00657 0.01225 0.01886 2.29980 A23 1.69265 -0.00090 -0.00354 -0.00599 -0.00957 1.68307 A24 1.68205 -0.00062 -0.00003 -0.00282 -0.00285 1.67920 A25 2.29979 0.00056 -0.00071 0.00231 0.00127 2.30105 A26 2.29979 0.00056 -0.00072 0.00231 0.00126 2.30104 A27 2.31463 0.00018 -0.00777 -0.00718 -0.01482 2.29981 A28 2.27682 0.00099 0.00477 0.01322 0.01786 2.29468 A29 1.68313 -0.00109 0.00209 -0.00403 -0.00204 1.68109 A30 1.69174 -0.00117 0.00299 -0.00604 -0.00304 1.68870 A31 1.57481 -0.00019 -0.00521 -0.00297 -0.00819 1.56662 A32 2.35361 0.00011 0.00299 0.00194 0.00459 2.35820 A33 2.35362 0.00011 0.00299 0.00194 0.00458 2.35821 A34 2.38597 0.00020 0.00754 0.01008 0.01761 2.40358 A35 2.44283 -0.00118 -0.00469 -0.01531 -0.01999 2.42283 A36 1.45439 0.00097 -0.00285 0.00523 0.00239 1.45677 D1 3.11437 0.00071 0.00999 0.01427 0.02383 3.13820 D2 0.02099 -0.00017 -0.00100 -0.00548 -0.00674 0.01425 D3 -0.01214 0.00021 0.00161 0.00320 0.00483 -0.00731 D4 -3.10552 -0.00067 -0.00937 -0.01655 -0.02574 -3.13126 D5 -0.00724 -0.00010 -0.00234 -0.00101 -0.00308 -0.01033 D6 3.10444 0.00073 0.00938 0.01656 0.02639 3.13083 D7 -3.11672 -0.00058 -0.00930 -0.01276 -0.02229 -3.13902 D8 -0.00504 0.00024 0.00242 0.00481 0.00718 0.00214 D9 0.00706 0.00011 0.00164 0.00130 0.00325 0.01031 D10 -3.10324 -0.00079 -0.01035 -0.01768 -0.02753 -3.13077 D11 3.11532 0.00066 0.00963 0.01421 0.02363 3.13895 D12 0.00501 -0.00024 -0.00236 -0.00478 -0.00715 -0.00214 D13 -3.11503 -0.00068 -0.00920 -0.01351 -0.02313 -3.13815 D14 -0.02135 0.00017 0.00175 0.00551 0.00704 -0.01431 D15 0.01218 -0.00022 -0.00167 -0.00324 -0.00489 0.00729 D16 3.10585 0.00063 0.00927 0.01578 0.02528 3.13113 D17 -3.11438 -0.00071 -0.00998 -0.01425 -0.02381 -3.13819 D18 -0.02101 0.00017 0.00100 0.00550 0.00677 -0.01424 D19 0.01214 -0.00021 -0.00161 -0.00320 -0.00483 0.00731 D20 3.10552 0.00067 0.00937 0.01655 0.02574 3.13126 D21 0.00721 0.00010 0.00234 0.00100 0.00308 0.01029 D22 -3.10447 -0.00073 -0.00938 -0.01656 -0.02640 -3.13087 D23 3.11672 0.00058 0.00930 0.01276 0.02229 3.13902 D24 0.00504 -0.00024 -0.00242 -0.00481 -0.00718 -0.00214 D25 -0.00703 -0.00011 -0.00164 -0.00130 -0.00325 -0.01028 D26 3.10327 0.00079 0.01035 0.01768 0.02754 3.13081 D27 -3.11532 -0.00066 -0.00963 -0.01421 -0.02363 -3.13895 D28 -0.00501 0.00024 0.00236 0.00478 0.00715 0.00214 D29 3.11504 0.00068 0.00919 0.01349 0.02310 3.13814 D30 0.02137 -0.00017 -0.00175 -0.00553 -0.00706 0.01430 D31 -0.01218 0.00022 0.00167 0.00324 0.00489 -0.00729 D32 -3.10585 -0.00063 -0.00927 -0.01578 -0.02528 -3.13113 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D34 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D37 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D38 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D39 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D46 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D47 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.003289 0.000015 NO RMS Force 0.000712 0.000010 NO Maximum Displacement 0.039590 0.000060 NO RMS Displacement 0.009773 0.000040 NO Predicted change in Energy=-2.846689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942788 -0.381899 0.820059 2 1 0 2.269708 -0.568826 1.024925 3 1 0 2.096179 2.585653 1.642601 4 1 0 -1.111357 2.776254 1.448309 5 5 0 -0.278998 1.951095 1.335089 6 5 0 1.434570 0.255756 1.120524 7 5 0 0.661191 1.337532 0.044101 8 1 0 0.752687 1.575508 -1.105359 9 1 0 0.405622 0.632904 3.570572 10 6 0 1.337143 1.844720 1.435073 11 6 0 -0.183341 0.359971 1.023505 12 5 0 0.485200 0.859643 2.414574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.224444 0.000000 3 H 4.326460 3.219065 0.000000 4 H 3.224446 4.774979 3.219063 0.000000 5 B 2.479665 3.597514 2.477638 1.177510 0.000000 6 B 2.479660 1.177510 2.477642 3.597514 2.420027 7 B 2.476146 2.680214 2.484391 2.680233 1.710866 8 H 3.226966 3.381957 3.221280 3.381963 2.676047 9 H 3.226973 3.376284 3.223086 3.376267 2.683974 10 C 3.245637 2.619753 1.080826 2.619749 1.622721 11 C 1.080982 2.622998 3.245481 2.622994 1.624165 12 B 2.474481 2.675092 2.484009 2.675082 1.714805 6 7 8 9 10 6 B 0.000000 7 B 1.710860 0.000000 8 H 2.676054 1.177397 0.000000 9 H 2.683973 3.605248 4.782602 0.000000 10 C 1.622727 1.627561 2.620660 2.626135 0.000000 11 C 1.624165 1.621139 2.624069 2.628483 2.164657 12 B 1.714803 2.424560 3.601935 1.180709 1.629603 11 12 11 C 0.000000 12 B 1.622249 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2181387 6.2060868 5.7683107 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9678426485 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.005218 0.003923 0.010696 Rot= 1.000000 0.000030 -0.000029 -0.000003 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -179.252747460 A.U. after 12 cycles NFock= 12 Conv=0.27D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000181069 0.000205392 -0.000175124 2 1 -0.000080170 -0.000099402 -0.000414113 3 1 -0.000120608 -0.000092907 -0.000227318 4 1 -0.000150826 -0.000029861 -0.000406855 5 5 0.000127481 0.000401091 0.001152955 6 5 0.000541920 -0.000010965 0.001102194 7 5 0.001161809 0.001157363 0.000133171 8 1 -0.000363733 -0.000346657 -0.000171974 9 1 -0.000241719 -0.000030825 -0.001685608 10 6 -0.000751396 -0.000862900 0.000799750 11 6 -0.001642691 -0.001708838 0.000391755 12 5 0.001338863 0.001418509 -0.000498832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708838 RMS 0.000768054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628123 RMS 0.000270924 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.30D-04 DEPred=-2.85D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4270D+00 3.7802D-01 Trust test= 1.16D+00 RLast= 1.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02242 0.02442 0.02496 0.02712 0.02825 Eigenvalues --- 0.03124 0.03154 0.03176 0.03540 0.03622 Eigenvalues --- 0.05306 0.05401 0.07478 0.07840 0.08041 Eigenvalues --- 0.15971 0.16932 0.19121 0.19396 0.20638 Eigenvalues --- 0.21207 0.21772 0.21977 0.25034 0.26166 Eigenvalues --- 0.26291 0.26293 0.35919 0.37124 0.38767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.73931994D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18165 -0.18165 Iteration 1 RMS(Cart)= 0.00185762 RMS(Int)= 0.00002939 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00002873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04276 -0.00024 -0.00130 0.00124 -0.00006 2.04270 R2 2.22517 0.00005 0.00008 0.00016 0.00024 2.22542 R3 2.04246 -0.00019 -0.00003 -0.00062 -0.00065 2.04181 R4 2.22517 0.00005 0.00008 0.00016 0.00025 2.22542 R5 3.23307 0.00014 -0.00166 0.00163 -0.00003 3.23304 R6 3.06650 -0.00009 0.00149 -0.00039 0.00109 3.06759 R7 3.06923 0.00051 -0.00037 0.00252 0.00214 3.07137 R8 3.24051 -0.00048 0.00148 -0.00269 -0.00121 3.23930 R9 3.23306 0.00014 -0.00166 0.00164 -0.00003 3.23303 R10 3.06651 -0.00009 0.00149 -0.00040 0.00109 3.06760 R11 3.06923 0.00051 -0.00037 0.00252 0.00214 3.07137 R12 3.24051 -0.00048 0.00148 -0.00269 -0.00121 3.23930 R13 2.22496 0.00007 -0.00001 0.00033 0.00033 2.22529 R14 3.07564 -0.00019 0.00076 -0.00194 -0.00116 3.07449 R15 3.06351 0.00054 0.00180 0.00270 0.00450 3.06801 R16 2.23122 -0.00163 -0.00119 -0.00381 -0.00500 2.22622 R17 3.07950 -0.00102 0.00211 -0.00551 -0.00340 3.07610 R18 3.06561 -0.00003 0.00114 -0.00062 0.00054 3.06615 A1 2.36361 -0.00007 -0.00302 -0.00080 -0.00385 2.35975 A2 2.40988 0.00019 0.00219 0.00064 0.00281 2.41268 A3 2.41372 -0.00021 -0.00316 -0.00018 -0.00337 2.41034 A4 2.34692 0.00029 0.00252 0.00220 0.00471 2.35163 A5 1.57265 -0.00022 0.00053 -0.00140 -0.00086 1.57178 A6 1.45951 0.00002 0.00106 -0.00044 0.00062 1.46013 A7 2.36358 -0.00007 -0.00302 -0.00080 -0.00385 2.35973 A8 2.40987 0.00019 0.00218 0.00064 0.00280 2.41267 A9 2.41372 -0.00021 -0.00316 -0.00018 -0.00337 2.41036 A10 2.34694 0.00029 0.00252 0.00220 0.00471 2.35165 A11 1.57265 -0.00022 0.00053 -0.00140 -0.00087 1.57179 A12 1.45951 0.00002 0.00106 -0.00044 0.00062 1.46013 A13 1.57121 0.00003 0.00045 0.00007 0.00051 1.57172 A14 2.35590 -0.00002 -0.00013 -0.00001 -0.00020 2.35570 A15 2.35592 -0.00001 -0.00013 -0.00001 -0.00020 2.35572 A16 2.40253 0.00024 0.00285 0.00251 0.00535 2.40787 A17 2.42215 -0.00028 -0.00349 -0.00247 -0.00594 2.41621 A18 1.45851 0.00004 0.00064 -0.00004 0.00059 1.45910 A19 2.30006 -0.00010 0.00091 -0.00075 0.00011 2.30017 A20 2.30005 -0.00010 0.00091 -0.00075 0.00012 2.30018 A21 2.30418 -0.00017 -0.00291 -0.00038 -0.00330 2.30089 A22 2.29980 0.00010 0.00343 -0.00040 0.00304 2.30283 A23 1.68307 0.00020 -0.00174 0.00150 -0.00024 1.68283 A24 1.67920 0.00007 -0.00052 0.00078 0.00026 1.67947 A25 2.30105 0.00012 0.00023 0.00031 0.00050 2.30155 A26 2.30104 0.00012 0.00023 0.00031 0.00050 2.30154 A27 2.29981 0.00010 -0.00269 0.00114 -0.00154 2.29827 A28 2.29468 0.00046 0.00324 0.00157 0.00479 2.29947 A29 1.68109 -0.00024 -0.00037 -0.00062 -0.00101 1.68008 A30 1.68870 -0.00056 -0.00055 -0.00270 -0.00325 1.68545 A31 1.56662 0.00042 -0.00149 0.00273 0.00124 1.56786 A32 2.35820 -0.00021 0.00083 -0.00134 -0.00056 2.35765 A33 2.35821 -0.00021 0.00083 -0.00135 -0.00057 2.35764 A34 2.40358 0.00000 0.00320 0.00125 0.00446 2.40803 A35 2.42283 -0.00045 -0.00363 -0.00321 -0.00685 2.41598 A36 1.45677 0.00045 0.00043 0.00196 0.00240 1.45917 D1 3.13820 0.00013 0.00433 -0.00018 0.00409 -3.14089 D2 0.01425 -0.00011 -0.00122 -0.00331 -0.00457 0.00968 D3 -0.00731 0.00012 0.00088 0.00087 0.00175 -0.00556 D4 -3.13126 -0.00012 -0.00468 -0.00226 -0.00692 -3.13817 D5 -0.01033 0.00003 -0.00056 0.00238 0.00186 -0.00846 D6 3.13083 0.00013 0.00479 0.00124 0.00611 3.13694 D7 -3.13902 -0.00008 -0.00405 0.00065 -0.00344 3.14073 D8 0.00214 0.00002 0.00130 -0.00049 0.00082 0.00296 D9 0.01031 -0.00004 0.00059 -0.00216 -0.00153 0.00879 D10 -3.13077 -0.00013 -0.00500 -0.00126 -0.00619 -3.13696 D11 3.13895 0.00007 0.00429 -0.00041 0.00385 -3.14039 D12 -0.00214 -0.00002 -0.00130 0.00049 -0.00081 -0.00295 D13 -3.13815 -0.00013 -0.00420 0.00016 -0.00410 3.14093 D14 -0.01431 0.00011 0.00128 0.00299 0.00423 -0.01008 D15 0.00729 -0.00012 -0.00089 -0.00086 -0.00174 0.00555 D16 3.13113 0.00012 0.00459 0.00197 0.00659 3.13773 D17 -3.13819 -0.00013 -0.00432 0.00018 -0.00408 3.14091 D18 -0.01424 0.00011 0.00123 0.00332 0.00458 -0.00966 D19 0.00731 -0.00012 -0.00088 -0.00087 -0.00175 0.00556 D20 3.13126 0.00012 0.00468 0.00226 0.00692 3.13817 D21 0.01029 -0.00003 0.00056 -0.00238 -0.00186 0.00843 D22 -3.13087 -0.00013 -0.00480 -0.00124 -0.00611 -3.13698 D23 3.13902 0.00008 0.00405 -0.00065 0.00344 -3.14073 D24 -0.00214 -0.00002 -0.00130 0.00049 -0.00082 -0.00296 D25 -0.01028 0.00004 -0.00059 0.00216 0.00153 -0.00875 D26 3.13081 0.00013 0.00500 0.00126 0.00619 3.13699 D27 -3.13895 -0.00007 -0.00429 0.00041 -0.00385 3.14039 D28 0.00214 0.00002 0.00130 -0.00049 0.00081 0.00295 D29 3.13814 0.00013 0.00420 -0.00017 0.00409 -3.14095 D30 0.01430 -0.00011 -0.00128 -0.00300 -0.00425 0.01006 D31 -0.00729 0.00012 0.00089 0.00086 0.00174 -0.00555 D32 -3.13113 -0.00012 -0.00459 -0.00197 -0.00659 -3.13773 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D48 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001628 0.000015 NO RMS Force 0.000271 0.000010 NO Maximum Displacement 0.007103 0.000060 NO RMS Displacement 0.001858 0.000040 NO Predicted change in Energy=-2.476146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942854 -0.381881 0.819400 2 1 0 2.268707 -0.570016 1.021166 3 1 0 2.097207 2.586780 1.641888 4 1 0 -1.113011 2.775703 1.444628 5 5 0 -0.278491 1.951824 1.336761 6 5 0 1.435500 0.256062 1.122145 7 5 0 0.663039 1.339114 0.046368 8 1 0 0.750605 1.573280 -1.104358 9 1 0 0.403604 0.631227 3.567670 10 6 0 1.338201 1.845504 1.437298 11 6 0 -0.183641 0.359391 1.025702 12 5 0 0.486952 0.861323 2.415306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.223387 0.000000 3 H 4.327980 3.221812 0.000000 4 H 3.223383 4.775894 3.221817 0.000000 5 B 2.480972 3.598263 2.477946 1.177639 0.000000 6 B 2.480966 1.177640 2.477950 3.598262 2.420627 7 B 2.477558 2.678279 2.481772 2.678296 1.710849 8 H 3.223554 3.378787 3.222171 3.378788 2.676078 9 H 3.223714 3.377318 3.225076 3.377308 2.680706 10 C 3.247500 2.621783 1.080481 2.621786 1.623301 11 C 1.080949 2.622561 3.247032 2.622554 1.625299 12 B 2.477260 2.677127 2.483606 2.677116 1.714163 6 7 8 9 10 6 B 0.000000 7 B 1.710845 0.000000 8 H 2.676090 1.177571 0.000000 9 H 2.680700 3.601108 4.778674 0.000000 10 C 1.623304 1.626947 2.622859 2.624200 0.000000 11 C 1.625299 1.623521 2.623642 2.623043 2.166551 12 B 1.714162 2.423047 3.600615 1.178064 1.627801 11 12 11 C 0.000000 12 B 1.622538 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2123401 6.2063837 5.7708781 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9526236469 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.001177 0.000891 0.002370 Rot= 1.000000 0.000003 -0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.252778889 A.U. after 10 cycles NFock= 10 Conv=0.29D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000190334 0.000185325 0.000058143 2 1 0.000001691 0.000048935 -0.000139757 3 1 0.000020742 0.000014626 0.000050082 4 1 0.000031056 0.000020238 -0.000144914 5 5 -0.000163157 -0.000025860 0.000610120 6 5 0.000050964 -0.000239400 0.000583787 7 5 0.000446630 0.000440664 0.000081825 8 1 -0.000143872 -0.000141648 -0.000037169 9 1 -0.000099093 -0.000061643 -0.000301219 10 6 -0.000892926 -0.000919549 0.000128337 11 6 -0.000205844 -0.000199188 -0.000067736 12 5 0.000763474 0.000877500 -0.000821498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919549 RMS 0.000381600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738846 RMS 0.000117140 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.14D-05 DEPred=-2.48D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.4270D+00 9.2152D-02 Trust test= 1.27D+00 RLast= 3.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01899 0.02448 0.02500 0.02827 0.02864 Eigenvalues --- 0.03125 0.03155 0.03177 0.03540 0.03620 Eigenvalues --- 0.05293 0.05403 0.07480 0.07861 0.07994 Eigenvalues --- 0.13956 0.16932 0.19115 0.19129 0.20613 Eigenvalues --- 0.21109 0.21772 0.22043 0.24602 0.26173 Eigenvalues --- 0.26293 0.26316 0.35968 0.36317 0.39819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.62054821D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56673 -0.64828 0.08155 Iteration 1 RMS(Cart)= 0.00078662 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 -0.00027 0.00055 -0.00136 -0.00081 2.04189 R2 2.22542 -0.00002 0.00010 -0.00019 -0.00009 2.22533 R3 2.04181 0.00003 -0.00035 0.00044 0.00009 2.04190 R4 2.22542 -0.00002 0.00010 -0.00019 -0.00009 2.22533 R5 3.23304 0.00011 0.00073 0.00033 0.00106 3.23409 R6 3.06759 -0.00015 -0.00005 0.00010 0.00005 3.06764 R7 3.07137 0.00004 0.00138 -0.00134 0.00004 3.07141 R8 3.23930 -0.00026 -0.00135 -0.00070 -0.00204 3.23725 R9 3.23303 0.00011 0.00073 0.00033 0.00106 3.23409 R10 3.06760 -0.00015 -0.00005 0.00010 0.00005 3.06765 R11 3.07137 0.00004 0.00138 -0.00134 0.00004 3.07141 R12 3.23930 -0.00026 -0.00135 -0.00069 -0.00204 3.23725 R13 2.22529 0.00000 0.00019 -0.00017 0.00002 2.22531 R14 3.07449 -0.00017 -0.00100 -0.00099 -0.00200 3.07249 R15 3.06801 -0.00003 0.00174 -0.00089 0.00085 3.06886 R16 2.22622 -0.00028 -0.00230 0.00049 -0.00181 2.22441 R17 3.07610 -0.00074 -0.00288 -0.00176 -0.00464 3.07146 R18 3.06615 -0.00008 -0.00020 0.00062 0.00041 3.06656 A1 2.35975 -0.00001 -0.00083 -0.00093 -0.00174 2.35801 A2 2.41268 0.00012 0.00061 0.00022 0.00084 2.41352 A3 2.41034 0.00000 -0.00049 0.00021 -0.00028 2.41007 A4 2.35163 0.00013 0.00154 0.00101 0.00255 2.35418 A5 1.57178 -0.00012 -0.00073 -0.00008 -0.00081 1.57098 A6 1.46013 -0.00012 -0.00012 -0.00042 -0.00054 1.45959 A7 2.35973 -0.00001 -0.00083 -0.00093 -0.00174 2.35799 A8 2.41267 0.00012 0.00060 0.00022 0.00083 2.41350 A9 2.41036 0.00000 -0.00049 0.00021 -0.00027 2.41009 A10 2.35165 0.00013 0.00154 0.00101 0.00255 2.35420 A11 1.57179 -0.00012 -0.00073 -0.00008 -0.00081 1.57098 A12 1.46013 -0.00012 -0.00012 -0.00042 -0.00054 1.45959 A13 1.57172 0.00001 0.00009 -0.00023 -0.00014 1.57158 A14 2.35570 0.00000 -0.00005 0.00013 0.00008 2.35578 A15 2.35572 0.00000 -0.00005 0.00013 0.00009 2.35581 A16 2.40787 0.00016 0.00175 0.00126 0.00302 2.41090 A17 2.41621 -0.00007 -0.00180 -0.00103 -0.00284 2.41337 A18 1.45910 -0.00009 0.00005 -0.00023 -0.00018 1.45892 A19 2.30017 -0.00009 -0.00034 0.00005 -0.00027 2.29990 A20 2.30018 -0.00009 -0.00034 0.00005 -0.00027 2.29991 A21 2.30089 -0.00007 -0.00056 -0.00030 -0.00086 2.30002 A22 2.30283 -0.00007 0.00018 -0.00049 -0.00031 2.30253 A23 1.68283 0.00019 0.00064 -0.00011 0.00054 1.68337 A24 1.67947 0.00015 0.00038 0.00079 0.00117 1.68063 A25 2.30155 -0.00003 0.00018 -0.00047 -0.00027 2.30128 A26 2.30154 -0.00003 0.00018 -0.00047 -0.00027 2.30127 A27 2.29827 -0.00001 0.00034 -0.00009 0.00024 2.29851 A28 2.29947 0.00016 0.00126 0.00021 0.00147 2.30094 A29 1.68008 0.00005 -0.00040 0.00094 0.00055 1.68063 A30 1.68545 -0.00014 -0.00160 -0.00011 -0.00171 1.68374 A31 1.56786 0.00023 0.00137 0.00040 0.00177 1.56963 A32 2.35765 -0.00011 -0.00069 -0.00019 -0.00086 2.35678 A33 2.35764 -0.00012 -0.00070 -0.00019 -0.00087 2.35676 A34 2.40803 0.00000 0.00109 0.00115 0.00224 2.41028 A35 2.41598 -0.00009 -0.00225 -0.00071 -0.00296 2.41302 A36 1.45917 0.00009 0.00116 -0.00044 0.00072 1.45989 D1 -3.14089 0.00003 0.00038 0.00038 0.00078 -3.14011 D2 0.00968 -0.00007 -0.00204 -0.00194 -0.00396 0.00572 D3 -0.00556 0.00010 0.00060 0.00124 0.00184 -0.00372 D4 -3.13817 -0.00001 -0.00182 -0.00107 -0.00290 -3.14107 D5 -0.00846 0.00004 0.00131 0.00163 0.00292 -0.00555 D6 3.13694 0.00001 0.00131 0.00121 0.00250 3.13944 D7 3.14073 -0.00001 -0.00013 -0.00022 -0.00034 3.14040 D8 0.00296 -0.00003 -0.00012 -0.00064 -0.00076 0.00220 D9 0.00879 -0.00006 -0.00113 -0.00185 -0.00299 0.00579 D10 -3.13696 -0.00002 -0.00126 -0.00121 -0.00250 -3.13946 D11 -3.14039 -0.00001 0.00025 0.00000 0.00026 -3.14013 D12 -0.00295 0.00003 0.00012 0.00063 0.00076 -0.00220 D13 3.14093 -0.00003 -0.00044 -0.00039 -0.00080 3.14013 D14 -0.01008 0.00008 0.00183 0.00209 0.00393 -0.00615 D15 0.00555 -0.00009 -0.00059 -0.00124 -0.00183 0.00372 D16 3.13773 0.00002 0.00168 0.00124 0.00290 3.14062 D17 3.14091 -0.00003 -0.00037 -0.00037 -0.00077 3.14014 D18 -0.00966 0.00007 0.00204 0.00194 0.00397 -0.00569 D19 0.00556 -0.00010 -0.00060 -0.00124 -0.00184 0.00372 D20 3.13817 0.00001 0.00182 0.00107 0.00290 3.14107 D21 0.00843 -0.00004 -0.00131 -0.00162 -0.00292 0.00551 D22 -3.13698 -0.00001 -0.00131 -0.00121 -0.00250 -3.13948 D23 -3.14073 0.00001 0.00013 0.00022 0.00034 -3.14040 D24 -0.00296 0.00003 0.00012 0.00064 0.00076 -0.00220 D25 -0.00875 0.00006 0.00113 0.00185 0.00299 -0.00576 D26 3.13699 0.00002 0.00126 0.00121 0.00250 3.13949 D27 3.14039 0.00001 -0.00025 0.00000 -0.00026 3.14013 D28 0.00295 -0.00003 -0.00012 -0.00063 -0.00076 0.00220 D29 -3.14095 0.00003 0.00043 0.00039 0.00079 -3.14016 D30 0.01006 -0.00008 -0.00183 -0.00209 -0.00393 0.00612 D31 -0.00555 0.00009 0.00059 0.00124 0.00183 -0.00372 D32 -3.13773 -0.00002 -0.00168 -0.00124 -0.00290 -3.14062 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14158 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000739 0.000015 NO RMS Force 0.000117 0.000010 NO Maximum Displacement 0.003412 0.000060 NO RMS Displacement 0.000787 0.000040 NO Predicted change in Energy=-5.529724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942355 -0.381364 0.819312 2 1 0 2.268466 -0.570506 1.020105 3 1 0 2.096943 2.586448 1.642409 4 1 0 -1.113631 2.775585 1.443611 5 5 0 -0.278824 1.951801 1.337793 6 5 0 1.435607 0.255602 1.123122 7 5 0 0.663933 1.339917 0.047162 8 1 0 0.749673 1.572303 -1.104074 9 1 0 0.403369 0.631213 3.565865 10 6 0 1.337901 1.845128 1.437862 11 6 0 -0.183473 0.359530 1.025953 12 5 0 0.488208 0.862652 2.414855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.222649 0.000000 3 H 4.326977 3.222273 0.000000 4 H 3.222641 4.776429 3.222279 0.000000 5 B 2.480475 3.598839 2.477869 1.177592 0.000000 6 B 2.480469 1.177592 2.477876 3.598839 2.421249 7 B 2.477738 2.677847 2.480357 2.677863 1.711409 8 H 3.221675 3.377944 3.222856 3.377941 2.676665 9 H 3.221776 3.376923 3.223480 3.376919 2.678366 10 C 3.246451 2.622167 1.080527 2.622174 1.623328 11 C 1.080522 2.622405 3.246457 2.622395 1.625319 12 B 2.477871 2.677422 2.481164 2.677410 1.713081 6 7 8 9 10 6 B 0.000000 7 B 1.711406 0.000000 8 H 2.676679 1.177582 0.000000 9 H 2.678356 3.598809 4.776391 0.000000 10 C 1.623330 1.625890 2.623335 2.622087 0.000000 11 C 1.625319 1.623973 2.622708 2.620944 2.165929 12 B 1.713081 2.421701 3.599282 1.177109 1.625348 11 12 11 C 0.000000 12 B 1.622756 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2124524 6.2115435 5.7727147 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9875329035 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.000366 0.000290 0.000644 Rot= 1.000000 -0.000004 0.000004 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.252786541 A.U. after 10 cycles NFock= 10 Conv=0.34D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021653 -0.000029064 0.000059289 2 1 0.000042053 0.000060048 -0.000037999 3 1 0.000007881 -0.000001512 0.000073273 4 1 0.000054995 0.000048039 -0.000041028 5 5 -0.000202242 -0.000213205 0.000191620 6 5 -0.000187206 -0.000229081 0.000190085 7 5 0.000142504 0.000137611 0.000046376 8 1 -0.000027840 -0.000028803 -0.000002561 9 1 -0.000042061 -0.000069014 0.000214421 10 6 -0.000193719 -0.000180518 -0.000122883 11 6 0.000155828 0.000178627 -0.000166861 12 5 0.000271460 0.000326872 -0.000403731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403731 RMS 0.000156269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226267 RMS 0.000040891 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.65D-06 DEPred=-5.53D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.4270D+00 5.0408D-02 Trust test= 1.38D+00 RLast= 1.68D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01563 0.02448 0.02501 0.02782 0.02827 Eigenvalues --- 0.03123 0.03157 0.03178 0.03542 0.03619 Eigenvalues --- 0.05254 0.05404 0.06862 0.07479 0.07872 Eigenvalues --- 0.15459 0.16932 0.18817 0.19112 0.20379 Eigenvalues --- 0.20799 0.21772 0.22038 0.22275 0.26172 Eigenvalues --- 0.26293 0.26305 0.36039 0.38262 0.41820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.19122198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50722 -0.65477 0.14835 -0.00080 Iteration 1 RMS(Cart)= 0.00034731 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04189 0.00002 -0.00041 0.00040 -0.00001 2.04188 R2 2.22533 -0.00001 -0.00008 0.00003 -0.00005 2.22527 R3 2.04190 0.00002 0.00014 -0.00008 0.00006 2.04196 R4 2.22533 -0.00001 -0.00008 0.00003 -0.00005 2.22527 R5 3.23409 0.00003 0.00053 0.00021 0.00074 3.23484 R6 3.06764 -0.00001 -0.00013 0.00053 0.00040 3.06804 R7 3.07141 -0.00006 -0.00030 -0.00040 -0.00070 3.07071 R8 3.23725 -0.00007 -0.00085 -0.00030 -0.00115 3.23611 R9 3.23409 0.00003 0.00053 0.00021 0.00074 3.23483 R10 3.06765 -0.00001 -0.00013 0.00053 0.00040 3.06805 R11 3.07141 -0.00006 -0.00030 -0.00040 -0.00070 3.07071 R12 3.23725 -0.00007 -0.00085 -0.00030 -0.00115 3.23611 R13 2.22531 -0.00001 -0.00004 0.00002 -0.00001 2.22529 R14 3.07249 -0.00006 -0.00084 -0.00055 -0.00139 3.07109 R15 3.06886 -0.00005 -0.00022 0.00037 0.00015 3.06901 R16 2.22441 0.00023 -0.00018 0.00054 0.00036 2.22477 R17 3.07146 -0.00018 -0.00184 -0.00017 -0.00201 3.06946 R18 3.06656 0.00001 0.00013 0.00067 0.00081 3.06737 A1 2.35801 0.00000 -0.00033 -0.00043 -0.00076 2.35726 A2 2.41352 0.00001 0.00002 -0.00035 -0.00033 2.41319 A3 2.41007 0.00003 0.00034 0.00026 0.00061 2.41067 A4 2.35418 0.00002 0.00061 0.00043 0.00104 2.35522 A5 1.57098 -0.00002 -0.00028 0.00001 -0.00027 1.57071 A6 1.45959 -0.00004 -0.00036 0.00009 -0.00027 1.45932 A7 2.35799 0.00000 -0.00033 -0.00043 -0.00076 2.35723 A8 2.41350 0.00001 0.00002 -0.00035 -0.00033 2.41317 A9 2.41009 0.00003 0.00035 0.00026 0.00061 2.41069 A10 2.35420 0.00002 0.00061 0.00043 0.00104 2.35524 A11 1.57098 -0.00002 -0.00028 0.00001 -0.00027 1.57071 A12 1.45959 -0.00004 -0.00036 0.00009 -0.00027 1.45932 A13 1.57158 -0.00001 -0.00015 -0.00016 -0.00031 1.57127 A14 2.35578 0.00001 0.00007 0.00008 0.00016 2.35594 A15 2.35581 0.00001 0.00007 0.00008 0.00016 2.35597 A16 2.41090 0.00003 0.00076 0.00017 0.00092 2.41182 A17 2.41337 0.00000 -0.00058 -0.00034 -0.00093 2.41244 A18 1.45892 -0.00003 -0.00018 0.00018 0.00000 1.45892 A19 2.29990 -0.00001 -0.00015 0.00021 0.00006 2.29996 A20 2.29991 -0.00001 -0.00015 0.00021 0.00007 2.29997 A21 2.30002 -0.00001 0.00004 0.00010 0.00014 2.30016 A22 2.30253 -0.00004 -0.00059 -0.00035 -0.00094 2.30159 A23 1.68337 0.00002 0.00030 -0.00043 -0.00012 1.68324 A24 1.68063 0.00005 0.00055 0.00024 0.00080 1.68143 A25 2.30128 -0.00003 -0.00021 -0.00012 -0.00034 2.30094 A26 2.30127 -0.00003 -0.00021 -0.00012 -0.00033 2.30093 A27 2.29851 0.00000 0.00033 0.00047 0.00080 2.29931 A28 2.30094 0.00002 0.00005 -0.00007 -0.00001 2.30093 A29 1.68063 0.00006 0.00042 0.00025 0.00067 1.68130 A30 1.68374 -0.00002 -0.00039 -0.00040 -0.00079 1.68295 A31 1.56963 0.00005 0.00071 0.00015 0.00086 1.57049 A32 2.35678 -0.00003 -0.00035 -0.00007 -0.00042 2.35636 A33 2.35676 -0.00003 -0.00036 -0.00007 -0.00043 2.35634 A34 2.41028 0.00000 0.00050 0.00036 0.00085 2.41113 A35 2.41302 0.00001 -0.00051 -0.00033 -0.00084 2.41218 A36 1.45989 -0.00001 0.00001 -0.00002 -0.00001 1.45988 D1 -3.14011 0.00000 -0.00019 -0.00019 -0.00038 -3.14049 D2 0.00572 -0.00004 -0.00134 -0.00118 -0.00252 0.00321 D3 -0.00372 0.00007 0.00068 0.00084 0.00152 -0.00220 D4 -3.14107 0.00002 -0.00047 -0.00014 -0.00062 3.14150 D5 -0.00555 0.00003 0.00120 0.00116 0.00236 -0.00319 D6 3.13944 -0.00001 0.00039 0.00053 0.00091 3.14036 D7 3.14040 0.00001 0.00032 0.00024 0.00056 3.14096 D8 0.00220 -0.00003 -0.00050 -0.00039 -0.00089 0.00131 D9 0.00579 -0.00004 -0.00129 -0.00119 -0.00249 0.00331 D10 -3.13946 0.00001 -0.00038 -0.00052 -0.00090 -3.14036 D11 -3.14013 -0.00001 -0.00042 -0.00028 -0.00070 -3.14083 D12 -0.00220 0.00003 0.00050 0.00039 0.00088 -0.00131 D13 3.14013 0.00000 0.00018 0.00019 0.00037 3.14050 D14 -0.00615 0.00005 0.00137 0.00128 0.00265 -0.00350 D15 0.00372 -0.00007 -0.00068 -0.00084 -0.00152 0.00220 D16 3.14062 -0.00002 0.00052 0.00025 0.00077 3.14139 D17 3.14014 0.00000 0.00019 0.00020 0.00038 3.14053 D18 -0.00569 0.00004 0.00134 0.00118 0.00252 -0.00317 D19 0.00372 -0.00007 -0.00068 -0.00084 -0.00152 0.00220 D20 3.14107 -0.00002 0.00047 0.00014 0.00062 -3.14150 D21 0.00551 -0.00003 -0.00120 -0.00116 -0.00236 0.00315 D22 -3.13948 0.00001 -0.00039 -0.00053 -0.00091 -3.14039 D23 -3.14040 -0.00001 -0.00032 -0.00024 -0.00056 -3.14096 D24 -0.00220 0.00003 0.00050 0.00039 0.00089 -0.00131 D25 -0.00576 0.00004 0.00129 0.00119 0.00248 -0.00328 D26 3.13949 -0.00001 0.00038 0.00052 0.00090 3.14039 D27 3.14013 0.00001 0.00042 0.00028 0.00070 3.14083 D28 0.00220 -0.00003 -0.00050 -0.00039 -0.00088 0.00131 D29 -3.14016 0.00000 -0.00018 -0.00019 -0.00037 -3.14053 D30 0.00612 -0.00005 -0.00137 -0.00128 -0.00266 0.00347 D31 -0.00372 0.00007 0.00068 0.00084 0.00152 -0.00220 D32 -3.14062 0.00002 -0.00052 -0.00025 -0.00077 -3.14139 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.001307 0.000060 NO RMS Displacement 0.000347 0.000040 NO Predicted change in Energy=-1.054992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942279 -0.381301 0.819428 2 1 0 2.268370 -0.570660 1.019842 3 1 0 2.096708 2.586159 1.642815 4 1 0 -1.113818 2.775520 1.443356 5 5 0 -0.279301 1.951399 1.338179 6 5 0 1.435257 0.255072 1.123492 7 5 0 0.664385 1.340355 0.047308 8 1 0 0.749684 1.572311 -1.104041 9 1 0 0.403638 0.631506 3.565674 10 6 0 1.337684 1.844928 1.437701 11 6 0 -0.183367 0.359678 1.025638 12 5 0 0.488856 0.863343 2.414579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.222467 0.000000 3 H 4.326572 3.222277 0.000000 4 H 3.222457 4.776556 3.222284 0.000000 5 B 2.479946 3.598993 2.478132 1.177564 0.000000 6 B 2.479940 1.177564 2.478140 3.598993 2.421430 7 B 2.478233 2.677793 2.479762 2.677808 1.711802 8 H 3.221657 3.377812 3.222977 3.377807 2.677117 9 H 3.221667 3.376936 3.222505 3.376936 2.677733 10 C 3.246011 2.622184 1.080561 2.622193 1.623539 11 C 1.080518 2.622323 3.246054 2.622312 1.624950 12 B 2.478265 2.677373 2.479697 2.677360 1.712474 6 7 8 9 10 6 B 0.000000 7 B 1.711799 0.000000 8 H 2.677131 1.177575 0.000000 9 H 2.677721 3.598522 4.776097 0.000000 10 C 1.623542 1.625152 2.623074 2.621660 0.000000 11 C 1.624949 1.624051 2.622327 2.621115 2.165493 12 B 1.712475 2.421224 3.598799 1.177298 1.624287 11 12 11 C 0.000000 12 B 1.623182 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2136304 6.2130435 5.7732895 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0030852522 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= 0.000032 0.000033 -0.000002 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.252788203 A.U. after 9 cycles NFock= 9 Conv=0.73D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023915 -0.000028901 0.000039885 2 1 0.000038289 0.000040277 -0.000013480 3 1 -0.000000591 -0.000005617 0.000037364 4 1 0.000038564 0.000040986 -0.000014887 5 5 -0.000150776 -0.000181822 0.000032218 6 5 -0.000176142 -0.000157300 0.000035829 7 5 0.000051916 0.000048635 0.000025925 8 1 0.000003226 0.000001868 0.000003107 9 1 -0.000014408 -0.000030636 0.000133371 10 6 0.000097826 0.000116281 -0.000139027 11 6 0.000078758 0.000097241 -0.000139525 12 5 0.000057253 0.000058988 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181822 RMS 0.000080616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137478 RMS 0.000023187 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.66D-06 DEPred=-1.05D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-03 DXNew= 1.4270D+00 2.9118D-02 Trust test= 1.58D+00 RLast= 9.71D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01092 0.02412 0.02501 0.02581 0.02827 Eigenvalues --- 0.03122 0.03156 0.03178 0.03542 0.03618 Eigenvalues --- 0.05276 0.05404 0.05643 0.07479 0.07875 Eigenvalues --- 0.16489 0.16932 0.19110 0.19316 0.20662 Eigenvalues --- 0.21043 0.21772 0.22031 0.26145 0.26219 Eigenvalues --- 0.26293 0.26315 0.36079 0.38341 0.39295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.78582856D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39859 -1.85917 0.49929 -0.02179 -0.01692 Iteration 1 RMS(Cart)= 0.00036067 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04188 0.00003 0.00024 -0.00019 0.00005 2.04194 R2 2.22527 0.00000 -0.00002 0.00001 -0.00001 2.22527 R3 2.04196 0.00000 0.00002 -0.00001 0.00001 2.04198 R4 2.22527 0.00000 -0.00002 0.00001 -0.00001 2.22527 R5 3.23484 0.00000 0.00040 0.00013 0.00053 3.23537 R6 3.06804 0.00004 0.00072 0.00021 0.00093 3.06898 R7 3.07071 -0.00004 -0.00095 -0.00012 -0.00106 3.06965 R8 3.23611 0.00001 -0.00057 -0.00002 -0.00059 3.23552 R9 3.23483 0.00000 0.00040 0.00013 0.00053 3.23536 R10 3.06805 0.00004 0.00072 0.00021 0.00093 3.06898 R11 3.07071 -0.00004 -0.00095 -0.00012 -0.00106 3.06965 R12 3.23611 0.00001 -0.00057 -0.00002 -0.00059 3.23552 R13 2.22529 0.00000 -0.00002 0.00000 -0.00001 2.22528 R14 3.07109 -0.00002 -0.00100 -0.00029 -0.00129 3.06980 R15 3.06901 -0.00001 0.00016 0.00011 0.00027 3.06928 R16 2.22477 0.00014 0.00103 -0.00034 0.00069 2.22546 R17 3.06946 0.00005 -0.00060 0.00017 -0.00044 3.06902 R18 3.06737 0.00004 0.00107 0.00030 0.00137 3.06874 A1 2.35726 0.00000 -0.00069 -0.00007 -0.00077 2.35648 A2 2.41319 -0.00002 -0.00053 -0.00028 -0.00081 2.41239 A3 2.41067 0.00001 0.00055 0.00027 0.00081 2.41148 A4 2.35522 -0.00001 0.00069 0.00006 0.00075 2.35596 A5 1.57071 0.00001 0.00001 0.00001 0.00003 1.57074 A6 1.45932 0.00001 -0.00001 0.00001 0.00000 1.45932 A7 2.35723 0.00000 -0.00069 -0.00007 -0.00077 2.35646 A8 2.41317 -0.00002 -0.00053 -0.00028 -0.00081 2.41236 A9 2.41069 0.00001 0.00055 0.00027 0.00081 2.41151 A10 2.35524 -0.00001 0.00069 0.00006 0.00075 2.35599 A11 1.57071 0.00001 0.00001 0.00001 0.00003 1.57074 A12 1.45932 0.00001 -0.00001 0.00001 0.00000 1.45932 A13 1.57127 -0.00001 -0.00031 -0.00006 -0.00037 1.57090 A14 2.35594 0.00000 0.00016 0.00003 0.00019 2.35612 A15 2.35597 0.00000 0.00016 0.00003 0.00019 2.35616 A16 2.41182 -0.00002 0.00037 -0.00013 0.00024 2.41206 A17 2.41244 0.00001 -0.00054 0.00004 -0.00050 2.41194 A18 1.45892 0.00001 0.00017 0.00009 0.00026 1.45918 A19 2.29996 0.00002 0.00030 0.00007 0.00036 2.30033 A20 2.29997 0.00002 0.00030 0.00007 0.00036 2.30034 A21 2.30016 0.00001 0.00019 0.00006 0.00025 2.30041 A22 2.30159 -0.00001 -0.00073 -0.00016 -0.00089 2.30070 A23 1.68324 -0.00004 -0.00059 -0.00013 -0.00073 1.68252 A24 1.68143 0.00000 0.00054 0.00010 0.00064 1.68207 A25 2.30094 -0.00001 -0.00030 -0.00006 -0.00036 2.30058 A26 2.30093 -0.00001 -0.00030 -0.00005 -0.00036 2.30057 A27 2.29931 0.00001 0.00070 0.00022 0.00092 2.30023 A28 2.30093 -0.00001 -0.00021 -0.00012 -0.00033 2.30059 A29 1.68130 0.00002 0.00062 0.00011 0.00073 1.68203 A30 1.68295 0.00000 -0.00049 -0.00009 -0.00059 1.68236 A31 1.57049 -0.00001 0.00029 0.00003 0.00032 1.57081 A32 2.35636 0.00001 -0.00013 -0.00002 -0.00016 2.35620 A33 2.35634 0.00001 -0.00014 -0.00002 -0.00016 2.35617 A34 2.41113 0.00000 0.00063 0.00004 0.00066 2.41179 A35 2.41218 0.00002 -0.00041 0.00006 -0.00035 2.41182 A36 1.45988 -0.00002 -0.00021 -0.00010 -0.00031 1.45957 D1 -3.14049 0.00000 -0.00033 -0.00030 -0.00063 -3.14112 D2 0.00321 -0.00002 -0.00199 -0.00042 -0.00241 0.00080 D3 -0.00220 0.00004 0.00143 0.00028 0.00170 -0.00050 D4 3.14150 0.00002 -0.00023 0.00016 -0.00007 3.14143 D5 -0.00319 0.00002 0.00198 0.00040 0.00238 -0.00081 D6 3.14036 0.00000 0.00081 0.00007 0.00088 3.14124 D7 3.14096 0.00000 0.00043 0.00012 0.00054 3.14150 D8 0.00131 -0.00002 -0.00074 -0.00021 -0.00095 0.00036 D9 0.00331 -0.00002 -0.00210 -0.00041 -0.00251 0.00080 D10 -3.14036 0.00000 -0.00082 -0.00007 -0.00088 -3.14124 D11 -3.14083 0.00000 -0.00055 -0.00013 -0.00068 -3.14151 D12 -0.00131 0.00002 0.00074 0.00021 0.00095 -0.00036 D13 3.14050 0.00000 0.00034 0.00030 0.00063 3.14112 D14 -0.00350 0.00003 0.00218 0.00046 0.00264 -0.00086 D15 0.00220 -0.00004 -0.00143 -0.00028 -0.00170 0.00050 D16 3.14139 -0.00002 0.00042 -0.00011 0.00031 -3.14148 D17 3.14053 0.00000 0.00033 0.00030 0.00064 3.14116 D18 -0.00317 0.00002 0.00199 0.00042 0.00241 -0.00076 D19 0.00220 -0.00004 -0.00143 -0.00028 -0.00170 0.00050 D20 -3.14150 -0.00002 0.00023 -0.00016 0.00007 -3.14143 D21 0.00315 -0.00002 -0.00197 -0.00040 -0.00237 0.00078 D22 -3.14039 0.00000 -0.00081 -0.00007 -0.00088 -3.14127 D23 -3.14096 0.00000 -0.00043 -0.00012 -0.00054 -3.14150 D24 -0.00131 0.00002 0.00074 0.00021 0.00095 -0.00036 D25 -0.00328 0.00002 0.00210 0.00041 0.00250 -0.00077 D26 3.14039 0.00000 0.00082 0.00006 0.00088 3.14127 D27 3.14083 0.00000 0.00055 0.00013 0.00068 3.14151 D28 0.00131 -0.00002 -0.00074 -0.00021 -0.00095 0.00036 D29 -3.14053 0.00000 -0.00034 -0.00030 -0.00063 -3.14116 D30 0.00347 -0.00003 -0.00219 -0.00046 -0.00265 0.00082 D31 -0.00220 0.00004 0.00143 0.00028 0.00170 -0.00050 D32 -3.14139 0.00002 -0.00042 0.00011 -0.00031 3.14148 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000137 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.001228 0.000060 NO RMS Displacement 0.000361 0.000040 NO Predicted change in Energy=-3.080277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942305 -0.381346 0.819572 2 1 0 2.268173 -0.570777 1.019505 3 1 0 2.096676 2.586115 1.642903 4 1 0 -1.113977 2.775364 1.443012 5 5 0 -0.279880 1.950749 1.338411 6 5 0 1.434642 0.254456 1.123729 7 5 0 0.664819 1.340783 0.047399 8 1 0 0.750054 1.572676 -1.103960 9 1 0 0.403933 0.631747 3.566100 10 6 0 1.337681 1.844970 1.437346 11 6 0 -0.183335 0.359757 1.025265 12 5 0 0.489336 0.863815 2.414692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.222271 0.000000 3 H 4.326558 3.222423 0.000000 4 H 3.222261 4.776501 3.222432 0.000000 5 B 2.479247 3.598941 2.478795 1.177561 0.000000 6 B 2.479240 1.177561 2.478803 3.598941 2.421380 7 B 2.478876 2.677648 2.479255 2.677662 1.712083 8 H 3.222150 3.377600 3.222686 3.377593 2.677476 9 H 3.222131 3.377367 3.222363 3.377373 2.677679 10 C 3.245991 2.622259 1.080567 2.622268 1.624032 11 C 1.080546 2.622179 3.246013 2.622168 1.624388 12 B 2.478796 2.677474 2.479016 2.677460 1.712162 6 7 8 9 10 6 B 0.000000 7 B 1.712080 0.000000 8 H 2.677491 1.177567 0.000000 9 H 2.677665 3.598896 4.776463 0.000000 10 C 1.624035 1.624469 2.622534 2.622096 0.000000 11 C 1.624386 1.624192 2.622210 2.621965 2.165446 12 B 1.712164 2.421233 3.598800 1.177663 1.624056 11 12 11 C 0.000000 12 B 1.623905 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2135797 6.2132659 5.7732625 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0035426539 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= -0.000054 -0.000049 -0.000040 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.252788985 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008633 -0.000009541 0.000008833 2 1 0.000016426 0.000014259 -0.000000466 3 1 -0.000001478 -0.000002263 0.000003611 4 1 0.000014493 0.000017248 -0.000001556 5 5 -0.000052754 -0.000048770 -0.000012087 6 5 -0.000049902 -0.000051909 -0.000011871 7 5 0.000006740 0.000004950 0.000010633 8 1 0.000007234 0.000006076 0.000001744 9 1 0.000006181 0.000012878 -0.000044748 10 6 0.000079666 0.000087763 -0.000058761 11 6 0.000003822 0.000010057 -0.000048450 12 5 -0.000021795 -0.000040750 0.000153119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153119 RMS 0.000040794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059252 RMS 0.000010938 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.82D-07 DEPred=-3.08D-07 R= 2.54D+00 Trust test= 2.54D+00 RLast= 9.54D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00860 0.02361 0.02501 0.02527 0.02827 Eigenvalues --- 0.03122 0.03155 0.03177 0.03542 0.03618 Eigenvalues --- 0.05115 0.05386 0.05404 0.07479 0.07858 Eigenvalues --- 0.14236 0.16932 0.19109 0.19141 0.20639 Eigenvalues --- 0.21123 0.21772 0.22070 0.24744 0.26175 Eigenvalues --- 0.26293 0.26320 0.36105 0.37387 0.40994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.07994824D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65125 -1.21632 0.71285 -0.16875 0.02098 Iteration 1 RMS(Cart)= 0.00012153 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04194 0.00001 -0.00008 0.00010 0.00002 2.04196 R2 2.22527 0.00000 0.00001 0.00000 0.00001 2.22528 R3 2.04198 0.00000 0.00000 -0.00001 -0.00001 2.04197 R4 2.22527 0.00000 0.00001 0.00000 0.00001 2.22528 R5 3.23537 0.00000 0.00008 0.00005 0.00014 3.23550 R6 3.06898 0.00002 0.00037 0.00001 0.00037 3.06935 R7 3.06965 -0.00001 -0.00034 0.00004 -0.00030 3.06935 R8 3.23552 0.00002 -0.00001 -0.00001 -0.00002 3.23549 R9 3.23536 0.00000 0.00008 0.00005 0.00014 3.23550 R10 3.06898 0.00002 0.00036 0.00001 0.00037 3.06935 R11 3.06965 -0.00001 -0.00034 0.00004 -0.00030 3.06935 R12 3.23552 0.00002 -0.00001 -0.00001 -0.00002 3.23550 R13 2.22528 0.00000 -0.00001 0.00000 0.00000 2.22528 R14 3.06980 0.00000 -0.00032 -0.00008 -0.00040 3.06940 R15 3.06928 0.00001 0.00012 0.00000 0.00012 3.06940 R16 2.22546 -0.00005 0.00009 -0.00016 -0.00007 2.22539 R17 3.06902 0.00006 0.00024 0.00001 0.00025 3.06927 R18 3.06874 0.00002 0.00048 0.00006 0.00055 3.06928 A1 2.35648 0.00000 -0.00025 0.00002 -0.00022 2.35626 A2 2.41239 -0.00001 -0.00028 -0.00011 -0.00038 2.41200 A3 2.41148 0.00000 0.00022 0.00012 0.00034 2.41182 A4 2.35596 -0.00001 0.00018 -0.00001 0.00017 2.35614 A5 1.57074 0.00001 0.00007 -0.00001 0.00005 1.57079 A6 1.45932 0.00001 0.00006 -0.00001 0.00005 1.45937 A7 2.35646 0.00000 -0.00025 0.00002 -0.00022 2.35624 A8 2.41236 -0.00001 -0.00028 -0.00011 -0.00038 2.41198 A9 2.41151 0.00000 0.00022 0.00012 0.00034 2.41184 A10 2.35599 -0.00001 0.00018 -0.00001 0.00017 2.35616 A11 1.57074 0.00001 0.00007 -0.00001 0.00005 1.57079 A12 1.45932 0.00001 0.00006 -0.00001 0.00005 1.45937 A13 1.57090 0.00000 -0.00010 -0.00001 -0.00010 1.57080 A14 2.35612 0.00000 0.00005 0.00000 0.00005 2.35617 A15 2.35616 0.00000 0.00005 0.00000 0.00005 2.35621 A16 2.41206 -0.00002 -0.00003 -0.00008 -0.00011 2.41196 A17 2.41194 0.00000 -0.00010 0.00005 -0.00005 2.41189 A18 1.45918 0.00001 0.00013 0.00002 0.00015 1.45934 A19 2.30033 0.00001 0.00016 -0.00001 0.00015 2.30047 A20 2.30034 0.00001 0.00016 -0.00001 0.00015 2.30048 A21 2.30041 0.00000 0.00003 0.00003 0.00006 2.30047 A22 2.30070 0.00000 -0.00016 -0.00005 -0.00021 2.30049 A23 1.68252 -0.00002 -0.00032 0.00002 -0.00029 1.68223 A24 1.68207 -0.00001 0.00013 0.00002 0.00015 1.68222 A25 2.30058 0.00000 -0.00010 0.00000 -0.00010 2.30048 A26 2.30057 0.00000 -0.00010 0.00000 -0.00010 2.30047 A27 2.30023 0.00001 0.00021 0.00006 0.00028 2.30051 A28 2.30059 -0.00001 -0.00009 -0.00004 -0.00013 2.30046 A29 1.68203 0.00000 0.00019 0.00000 0.00019 1.68223 A30 1.68236 0.00000 -0.00012 -0.00002 -0.00015 1.68222 A31 1.57081 -0.00001 -0.00004 0.00003 0.00000 1.57080 A32 2.35620 0.00001 0.00002 -0.00002 0.00000 2.35621 A33 2.35617 0.00001 0.00002 -0.00002 0.00000 2.35617 A34 2.41179 0.00000 0.00019 -0.00005 0.00014 2.41193 A35 2.41182 0.00001 -0.00005 0.00007 0.00002 2.41184 A36 1.45957 -0.00001 -0.00014 -0.00002 -0.00016 1.45941 D1 -3.14112 0.00000 -0.00017 -0.00017 -0.00034 -3.14146 D2 0.00080 -0.00001 -0.00063 -0.00008 -0.00071 0.00009 D3 -0.00050 0.00001 0.00049 0.00001 0.00050 0.00000 D4 3.14143 0.00001 0.00002 0.00011 0.00013 3.14155 D5 -0.00081 0.00001 0.00061 0.00007 0.00067 -0.00013 D6 3.14124 0.00000 0.00030 -0.00004 0.00026 3.14150 D7 3.14150 0.00000 0.00006 0.00005 0.00010 -3.14158 D8 0.00036 -0.00001 -0.00025 -0.00006 -0.00031 0.00005 D9 0.00080 -0.00001 -0.00064 -0.00007 -0.00071 0.00009 D10 -3.14124 0.00000 -0.00030 0.00004 -0.00026 -3.14150 D11 -3.14151 0.00000 -0.00009 -0.00005 -0.00014 3.14154 D12 -0.00036 0.00001 0.00025 0.00006 0.00031 -0.00005 D13 3.14112 0.00000 0.00017 0.00017 0.00034 3.14146 D14 -0.00086 0.00001 0.00071 0.00008 0.00079 -0.00006 D15 0.00050 -0.00001 -0.00049 -0.00001 -0.00050 0.00000 D16 -3.14148 -0.00001 0.00006 -0.00010 -0.00004 -3.14153 D17 3.14116 0.00000 0.00017 0.00017 0.00034 3.14150 D18 -0.00076 0.00001 0.00063 0.00008 0.00071 -0.00005 D19 0.00050 -0.00001 -0.00049 -0.00001 -0.00050 0.00000 D20 -3.14143 -0.00001 -0.00002 -0.00011 -0.00013 -3.14155 D21 0.00078 -0.00001 -0.00061 -0.00007 -0.00067 0.00011 D22 -3.14127 0.00000 -0.00030 0.00004 -0.00026 -3.14153 D23 -3.14150 0.00000 -0.00006 -0.00005 -0.00010 3.14158 D24 -0.00036 0.00001 0.00025 0.00006 0.00031 -0.00005 D25 -0.00077 0.00001 0.00064 0.00007 0.00071 -0.00006 D26 3.14127 0.00000 0.00030 -0.00004 0.00026 3.14153 D27 3.14151 0.00000 0.00009 0.00005 0.00014 -3.14154 D28 0.00036 -0.00001 -0.00025 -0.00006 -0.00031 0.00005 D29 -3.14116 0.00000 -0.00017 -0.00017 -0.00034 -3.14150 D30 0.00082 -0.00001 -0.00071 -0.00008 -0.00079 0.00003 D31 -0.00050 0.00001 0.00049 0.00001 0.00050 0.00000 D32 3.14148 0.00001 -0.00006 0.00010 0.00004 3.14153 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000435 0.000060 NO RMS Displacement 0.000122 0.000040 NO Predicted change in Energy=-5.406737D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942363 -0.381407 0.819596 2 1 0 2.268169 -0.570762 1.019426 3 1 0 2.096694 2.586144 1.642814 4 1 0 -1.113972 2.775371 1.442931 5 5 0 -0.280084 1.950519 1.338476 6 5 0 1.434422 0.254243 1.123796 7 5 0 0.664927 1.340887 0.047439 8 1 0 0.750246 1.572862 -1.103897 9 1 0 0.404030 0.631831 3.566205 10 6 0 1.337706 1.845013 1.437201 11 6 0 -0.183374 0.359732 1.025155 12 5 0 0.489415 0.863878 2.414831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.222313 0.000000 3 H 4.326651 3.222433 0.000000 4 H 3.222304 4.776488 3.222442 0.000000 5 B 2.479058 3.598923 2.479055 1.177566 0.000000 6 B 2.479051 1.177566 2.479062 3.598923 2.421357 7 B 2.479094 2.677601 2.479081 2.677615 1.712155 8 H 3.222409 3.377532 3.222434 3.377523 2.677571 9 H 3.222311 3.377474 3.222403 3.377482 2.677635 10 C 3.246090 2.622264 1.080561 2.622274 1.624230 11 C 1.080558 2.622197 3.246093 2.622186 1.624231 12 B 2.479011 2.677557 2.479023 2.677544 1.712150 6 7 8 9 10 6 B 0.000000 7 B 1.712152 0.000000 8 H 2.677586 1.177567 0.000000 9 H 2.677619 3.598965 4.776532 0.000000 10 C 1.624232 1.624258 2.622280 2.622255 0.000000 11 C 1.624229 1.624257 2.622250 2.622216 2.165532 12 B 1.712152 2.421340 3.598907 1.177624 1.624188 11 12 11 C 0.000000 12 B 1.624194 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2131349 6.2131163 5.7730972 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9999114381 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= -0.000054 -0.000055 0.000004 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.252789071 A.U. after 8 cycles NFock= 8 Conv=0.46D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001744 -0.000001358 -0.000000871 2 1 0.000003375 0.000003313 0.000000139 3 1 0.000000353 0.000000349 -0.000002246 4 1 0.000003739 0.000004014 -0.000001216 5 5 -0.000006028 -0.000003281 -0.000002535 6 5 -0.000003718 -0.000005944 -0.000002222 7 5 -0.000002080 -0.000003089 0.000003730 8 1 0.000001743 0.000000703 0.000000257 9 1 0.000003682 0.000008175 -0.000027201 10 6 0.000008249 0.000009363 -0.000009490 11 6 0.000000996 0.000001961 -0.000006698 12 5 -0.000008566 -0.000014206 0.000048351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048351 RMS 0.000010452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028472 RMS 0.000003288 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -8.67D-08 DEPred=-5.41D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.93D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00853 0.02313 0.02482 0.02501 0.02828 Eigenvalues --- 0.03123 0.03154 0.03177 0.03542 0.03619 Eigenvalues --- 0.04807 0.05404 0.05498 0.07479 0.07847 Eigenvalues --- 0.12552 0.16932 0.18652 0.19109 0.20062 Eigenvalues --- 0.20800 0.21772 0.21895 0.22208 0.26174 Eigenvalues --- 0.26293 0.26311 0.36122 0.38202 0.39241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.44685 -0.62097 0.25120 -0.08638 0.00930 Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04196 0.00000 0.00001 0.00000 0.00001 2.04196 R2 2.22528 0.00000 0.00000 0.00000 0.00000 2.22528 R3 2.04197 0.00000 0.00000 0.00000 0.00000 2.04196 R4 2.22528 0.00000 0.00000 0.00000 0.00000 2.22528 R5 3.23550 0.00000 0.00002 -0.00001 0.00001 3.23551 R6 3.06935 0.00000 0.00003 -0.00001 0.00002 3.06937 R7 3.06935 0.00000 0.00000 -0.00001 -0.00001 3.06934 R8 3.23549 0.00000 0.00002 0.00000 0.00003 3.23552 R9 3.23550 0.00000 0.00002 -0.00001 0.00001 3.23551 R10 3.06935 0.00000 0.00003 -0.00001 0.00002 3.06938 R11 3.06935 0.00000 0.00000 -0.00001 -0.00001 3.06934 R12 3.23550 0.00000 0.00002 0.00000 0.00003 3.23553 R13 2.22528 0.00000 0.00000 0.00000 0.00000 2.22528 R14 3.06940 0.00000 -0.00004 0.00000 -0.00005 3.06936 R15 3.06940 0.00000 0.00001 -0.00002 -0.00001 3.06939 R16 2.22539 -0.00003 -0.00011 0.00000 -0.00011 2.22528 R17 3.06927 0.00001 0.00008 0.00000 0.00008 3.06935 R18 3.06928 0.00000 0.00007 0.00001 0.00007 3.06936 A1 2.35626 0.00000 -0.00001 -0.00002 -0.00003 2.35623 A2 2.41200 0.00000 -0.00006 -0.00001 -0.00007 2.41193 A3 2.41182 0.00000 0.00006 0.00001 0.00007 2.41189 A4 2.35614 0.00000 0.00000 0.00001 0.00002 2.35615 A5 1.57079 0.00000 0.00001 0.00000 0.00001 1.57080 A6 1.45937 0.00000 0.00001 0.00000 0.00000 1.45937 A7 2.35624 0.00000 -0.00001 -0.00002 -0.00003 2.35621 A8 2.41198 0.00000 -0.00006 -0.00001 -0.00007 2.41191 A9 2.41184 0.00000 0.00006 0.00001 0.00007 2.41191 A10 2.35616 0.00000 0.00000 0.00001 0.00002 2.35617 A11 1.57079 0.00000 0.00001 0.00000 0.00001 1.57080 A12 1.45937 0.00000 0.00001 0.00000 0.00000 1.45937 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 2.35617 0.00000 0.00000 0.00000 0.00000 2.35618 A15 2.35621 0.00000 0.00000 0.00000 0.00000 2.35621 A16 2.41196 0.00000 -0.00005 0.00000 -0.00004 2.41191 A17 2.41189 0.00000 0.00002 0.00000 0.00002 2.41191 A18 1.45934 0.00000 0.00002 0.00000 0.00003 1.45936 A19 2.30047 0.00000 0.00001 0.00000 0.00001 2.30048 A20 2.30048 0.00000 0.00001 0.00000 0.00001 2.30049 A21 2.30047 0.00000 0.00000 -0.00001 -0.00001 2.30046 A22 2.30049 0.00000 -0.00001 0.00001 0.00000 2.30049 A23 1.68223 0.00000 -0.00002 0.00000 -0.00002 1.68221 A24 1.68222 0.00000 0.00001 0.00000 0.00001 1.68223 A25 2.30048 0.00000 0.00000 0.00000 0.00000 2.30048 A26 2.30047 0.00000 0.00000 0.00000 0.00000 2.30047 A27 2.30051 0.00000 0.00002 -0.00002 0.00000 2.30051 A28 2.30046 0.00000 -0.00002 0.00001 0.00000 2.30046 A29 1.68223 0.00000 0.00001 0.00000 0.00001 1.68223 A30 1.68222 0.00000 -0.00001 0.00001 0.00000 1.68222 A31 1.57080 0.00000 -0.00001 -0.00001 -0.00002 1.57079 A32 2.35621 0.00000 0.00000 0.00000 0.00001 2.35621 A33 2.35617 0.00000 0.00000 0.00000 0.00001 2.35618 A34 2.41193 0.00000 -0.00001 0.00000 -0.00001 2.41193 A35 2.41184 0.00000 0.00003 0.00001 0.00004 2.41188 A36 1.45941 0.00000 -0.00003 -0.00001 -0.00004 1.45937 D1 -3.14146 0.00000 -0.00008 -0.00001 -0.00009 -3.14155 D2 0.00009 0.00000 -0.00006 -0.00001 -0.00007 0.00002 D3 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 D4 3.14155 0.00000 0.00005 0.00000 0.00004 -3.14159 D5 -0.00013 0.00000 0.00004 0.00001 0.00005 -0.00008 D6 3.14150 0.00000 0.00001 0.00003 0.00004 3.14154 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 0.00005 0.00000 -0.00003 0.00000 -0.00004 0.00002 D9 0.00009 0.00000 -0.00005 -0.00001 -0.00005 0.00004 D10 -3.14150 0.00000 -0.00001 -0.00003 -0.00004 -3.14154 D11 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D12 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00002 D13 3.14146 0.00000 0.00008 0.00001 0.00009 3.14155 D14 -0.00006 0.00000 0.00006 0.00001 0.00007 0.00001 D15 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 D16 -3.14153 0.00000 -0.00004 0.00000 -0.00004 -3.14157 D17 3.14150 0.00000 0.00008 0.00001 0.00009 3.14159 D18 -0.00005 0.00000 0.00006 0.00001 0.00007 0.00002 D19 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 D20 -3.14155 0.00000 -0.00005 0.00000 -0.00004 3.14159 D21 0.00011 0.00000 -0.00004 -0.00001 -0.00005 0.00006 D22 -3.14153 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D24 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00002 D25 -0.00006 0.00000 0.00004 0.00001 0.00005 -0.00001 D26 3.14153 0.00000 0.00001 0.00003 0.00004 3.14156 D27 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D28 0.00005 0.00000 -0.00003 0.00000 -0.00004 0.00002 D29 -3.14150 0.00000 -0.00008 -0.00001 -0.00009 -3.14159 D30 0.00003 0.00000 -0.00006 -0.00001 -0.00007 -0.00004 D31 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 D32 3.14153 0.00000 0.00004 0.00000 0.00004 3.14157 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-2.668473D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942378 -0.381420 0.819573 2 1 0 2.268204 -0.570729 1.019427 3 1 0 2.096689 2.586143 1.642775 4 1 0 -1.113939 2.775406 1.442932 5 5 0 -0.280105 1.950496 1.338491 6 5 0 1.434402 0.254219 1.123810 7 5 0 0.664921 1.340880 0.047452 8 1 0 0.750267 1.572882 -1.103876 9 1 0 0.404043 0.631846 3.566191 10 6 0 1.337700 1.845009 1.437185 11 6 0 -0.183388 0.359718 1.025145 12 5 0 0.489402 0.863860 2.414867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.222362 0.000000 3 H 4.326664 3.222394 0.000000 4 H 3.222353 4.776491 3.222404 0.000000 5 B 2.479055 3.598925 2.479070 1.177566 0.000000 6 B 2.479048 1.177566 2.479077 3.598925 2.421359 7 B 2.479092 2.677592 2.479051 2.677605 1.712159 8 H 3.222421 3.377516 3.222366 3.377507 2.677576 9 H 3.222339 3.377468 3.222399 3.377476 2.677601 10 C 3.246103 2.622241 1.080561 2.622251 1.624242 11 C 1.080561 2.622226 3.246103 2.622216 1.624227 12 B 2.479048 2.677580 2.479063 2.677567 1.712164 6 7 8 9 10 6 B 0.000000 7 B 1.712156 0.000000 8 H 2.677591 1.177567 0.000000 9 H 2.677586 3.598932 4.776499 0.000000 10 C 1.624244 1.624234 2.622236 2.622240 0.000000 11 C 1.624225 1.624251 2.622252 2.622221 2.165542 12 B 1.712166 2.421364 3.598932 1.177567 1.624230 11 12 11 C 0.000000 12 B 1.624233 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2130875 6.2130719 5.7730619 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9993436908 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_C2B4H6(2)_OPT_6_31G(DP).chk" B after Tr= -0.000017 -0.000019 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.252789075 A.U. after 6 cycles NFock= 6 Conv=0.94D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000458 -0.000000144 -0.000000223 2 1 0.000000478 0.000000556 -0.000000355 3 1 0.000000345 0.000000207 -0.000001120 4 1 0.000000937 0.000001136 -0.000001712 5 5 0.000001182 -0.000000495 0.000001670 6 5 -0.000000467 0.000000690 0.000002486 7 5 -0.000000889 -0.000001433 0.000000108 8 1 0.000000151 -0.000000856 -0.000000157 9 1 0.000000467 0.000001438 0.000000387 10 6 -0.000001208 -0.000001299 -0.000000667 11 6 0.000000552 0.000000649 0.000000276 12 5 -0.000001089 -0.000000449 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002486 RMS 0.000000929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000915 RMS 0.000000305 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.87D-09 DEPred=-2.67D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.74D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00829 0.02301 0.02482 0.02501 0.02828 Eigenvalues --- 0.03123 0.03155 0.03177 0.03541 0.03619 Eigenvalues --- 0.04293 0.05269 0.05404 0.07479 0.07705 Eigenvalues --- 0.13888 0.16932 0.18603 0.19109 0.19624 Eigenvalues --- 0.20760 0.21772 0.21875 0.21997 0.26172 Eigenvalues --- 0.26293 0.26308 0.32347 0.36130 0.39013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.39923 -0.54191 0.18846 -0.05871 0.01294 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04196 0.00000 0.00000 0.00000 0.00000 2.04197 R2 2.22528 0.00000 0.00000 0.00000 0.00000 2.22528 R3 2.04196 0.00000 0.00000 0.00000 0.00000 2.04197 R4 2.22528 0.00000 0.00000 0.00000 0.00000 2.22528 R5 3.23551 0.00000 0.00000 0.00000 0.00000 3.23551 R6 3.06937 0.00000 -0.00001 0.00000 -0.00001 3.06936 R7 3.06934 0.00000 0.00000 0.00001 0.00001 3.06935 R8 3.23552 0.00000 0.00000 0.00000 0.00000 3.23552 R9 3.23551 0.00000 0.00000 0.00000 0.00000 3.23550 R10 3.06938 0.00000 -0.00001 0.00000 -0.00001 3.06937 R11 3.06934 0.00000 0.00000 0.00001 0.00001 3.06935 R12 3.23553 0.00000 0.00000 0.00000 0.00000 3.23552 R13 2.22528 0.00000 0.00000 0.00000 0.00000 2.22528 R14 3.06936 0.00000 0.00000 0.00000 0.00000 3.06935 R15 3.06939 0.00000 -0.00001 0.00000 -0.00001 3.06938 R16 2.22528 0.00000 -0.00001 0.00000 0.00000 2.22528 R17 3.06935 0.00000 0.00000 0.00000 0.00001 3.06935 R18 3.06936 0.00000 0.00000 0.00000 0.00000 3.06936 A1 2.35623 0.00000 0.00000 -0.00001 -0.00001 2.35622 A2 2.41193 0.00000 -0.00001 0.00000 -0.00001 2.41192 A3 2.41189 0.00000 0.00001 0.00000 0.00001 2.41190 A4 2.35615 0.00000 0.00000 0.00001 0.00001 2.35616 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.45937 0.00000 0.00000 0.00000 0.00000 1.45937 A7 2.35621 0.00000 0.00000 -0.00001 -0.00001 2.35620 A8 2.41191 0.00000 -0.00001 0.00000 -0.00001 2.41190 A9 2.41191 0.00000 0.00001 0.00000 0.00001 2.41192 A10 2.35617 0.00000 0.00000 0.00001 0.00001 2.35618 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.45937 0.00000 0.00000 0.00000 0.00000 1.45937 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 2.35618 0.00000 0.00000 0.00000 0.00000 2.35618 A15 2.35621 0.00000 0.00000 0.00000 0.00000 2.35621 A16 2.41191 0.00000 0.00000 0.00000 0.00000 2.41191 A17 2.41191 0.00000 0.00000 0.00000 0.00000 2.41191 A18 1.45936 0.00000 0.00000 0.00000 0.00000 1.45936 A19 2.30048 0.00000 0.00000 0.00000 0.00000 2.30048 A20 2.30049 0.00000 0.00000 0.00000 0.00000 2.30049 A21 2.30046 0.00000 0.00000 0.00000 0.00000 2.30046 A22 2.30049 0.00000 0.00000 0.00000 0.00001 2.30050 A23 1.68221 0.00000 0.00000 0.00000 0.00001 1.68222 A24 1.68223 0.00000 0.00000 0.00000 0.00000 1.68223 A25 2.30048 0.00000 0.00000 0.00000 0.00000 2.30048 A26 2.30047 0.00000 0.00000 0.00000 0.00000 2.30047 A27 2.30051 0.00000 -0.00001 0.00000 -0.00001 2.30050 A28 2.30046 0.00000 0.00000 0.00000 0.00001 2.30046 A29 1.68223 0.00000 0.00000 0.00000 -0.00001 1.68223 A30 1.68222 0.00000 0.00000 0.00000 0.00000 1.68222 A31 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A32 2.35621 0.00000 0.00000 0.00000 0.00000 2.35622 A33 2.35618 0.00000 0.00000 0.00000 0.00000 2.35618 A34 2.41193 0.00000 0.00000 0.00000 -0.00001 2.41192 A35 2.41188 0.00000 0.00001 0.00000 0.00001 2.41189 A36 1.45937 0.00000 -0.00001 0.00000 0.00000 1.45937 D1 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D2 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D3 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D6 3.14154 0.00000 0.00001 0.00001 0.00002 3.14155 D7 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D10 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D11 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D16 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D17 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 D19 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D22 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D23 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D27 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D30 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D31 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D32 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-7.196371D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0806 -DE/DX = 0.0 ! ! R2 R(2,6) 1.1776 -DE/DX = 0.0 ! ! R3 R(3,10) 1.0806 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1776 -DE/DX = 0.0 ! ! R5 R(5,7) 1.7122 -DE/DX = 0.0 ! ! R6 R(5,10) 1.6242 -DE/DX = 0.0 ! ! R7 R(5,11) 1.6242 -DE/DX = 0.0 ! ! R8 R(5,12) 1.7122 -DE/DX = 0.0 ! ! R9 R(6,7) 1.7122 -DE/DX = 0.0 ! ! R10 R(6,10) 1.6242 -DE/DX = 0.0 ! ! R11 R(6,11) 1.6242 -DE/DX = 0.0 ! ! R12 R(6,12) 1.7122 -DE/DX = 0.0 ! ! R13 R(7,8) 1.1776 -DE/DX = 0.0 ! ! R14 R(7,10) 1.6242 -DE/DX = 0.0 ! ! R15 R(7,11) 1.6243 -DE/DX = 0.0 ! ! R16 R(9,12) 1.1776 -DE/DX = 0.0 ! ! R17 R(10,12) 1.6242 -DE/DX = 0.0 ! ! R18 R(11,12) 1.6242 -DE/DX = 0.0 ! ! A1 A(4,5,7) 135.0023 -DE/DX = 0.0 ! ! A2 A(4,5,10) 138.1934 -DE/DX = 0.0 ! ! A3 A(4,5,11) 138.1909 -DE/DX = 0.0 ! ! A4 A(4,5,12) 134.9976 -DE/DX = 0.0 ! ! A5 A(7,5,12) 90.0001 -DE/DX = 0.0 ! ! A6 A(10,5,11) 83.6157 -DE/DX = 0.0 ! ! A7 A(2,6,7) 135.0011 -DE/DX = 0.0 ! ! A8 A(2,6,10) 138.192 -DE/DX = 0.0 ! ! A9 A(2,6,11) 138.1922 -DE/DX = 0.0 ! ! A10 A(2,6,12) 134.9987 -DE/DX = 0.0 ! ! A11 A(7,6,12) 90.0001 -DE/DX = 0.0 ! ! A12 A(10,6,11) 83.6157 -DE/DX = 0.0 ! ! A13 A(5,7,6) 90.0001 -DE/DX = 0.0 ! ! A14 A(5,7,8) 134.999 -DE/DX = 0.0 ! ! A15 A(6,7,8) 135.0009 -DE/DX = 0.0 ! ! A16 A(8,7,10) 138.1924 -DE/DX = 0.0 ! ! A17 A(8,7,11) 138.1924 -DE/DX = 0.0 ! ! A18 A(10,7,11) 83.6152 -DE/DX = 0.0 ! ! A19 A(3,10,5) 131.8079 -DE/DX = 0.0 ! ! A20 A(3,10,6) 131.8084 -DE/DX = 0.0 ! ! A21 A(3,10,7) 131.8067 -DE/DX = 0.0 ! ! A22 A(3,10,12) 131.8085 -DE/DX = 0.0 ! ! A23 A(5,10,6) 96.3836 -DE/DX = 0.0 ! ! A24 A(7,10,12) 96.3848 -DE/DX = 0.0 ! ! A25 A(1,11,5) 131.8078 -DE/DX = 0.0 ! ! A26 A(1,11,6) 131.8073 -DE/DX = 0.0 ! ! A27 A(1,11,7) 131.8095 -DE/DX = 0.0 ! ! A28 A(1,11,12) 131.8065 -DE/DX = 0.0 ! ! A29 A(5,11,6) 96.3849 -DE/DX = 0.0 ! ! A30 A(7,11,12) 96.384 -DE/DX = 0.0 ! ! A31 A(5,12,6) 89.9996 -DE/DX = 0.0 ! ! A32 A(5,12,9) 135.0012 -DE/DX = 0.0 ! ! A33 A(6,12,9) 134.9992 -DE/DX = 0.0 ! ! A34 A(9,12,10) 138.1933 -DE/DX = 0.0 ! ! A35 A(9,12,11) 138.1907 -DE/DX = 0.0 ! ! A36 A(10,12,11) 83.6159 -DE/DX = 0.0 ! ! D1 D(4,5,7,6) -179.9977 -DE/DX = 0.0 ! ! D2 D(4,5,7,8) 0.0012 -DE/DX = 0.0 ! ! D3 D(12,5,7,6) 0.0013 -DE/DX = 0.0 ! ! D4 D(12,5,7,8) -179.9998 -DE/DX = 0.0 ! ! D5 D(4,5,10,3) -0.0049 -DE/DX = 0.0 ! ! D6 D(4,5,10,6) 179.9968 -DE/DX = 0.0 ! ! D7 D(11,5,10,3) 179.9993 -DE/DX = 0.0 ! ! D8 D(11,5,10,6) 0.0009 -DE/DX = 0.0 ! ! D9 D(4,5,11,1) 0.0021 -DE/DX = 0.0 ! ! D10 D(4,5,11,6) -179.9968 -DE/DX = 0.0 ! ! D11 D(10,5,11,1) 179.998 -DE/DX = 0.0 ! ! D12 D(10,5,11,6) -0.0009 -DE/DX = 0.0 ! ! D13 D(4,5,12,6) 179.9977 -DE/DX = 0.0 ! ! D14 D(4,5,12,9) 0.0004 -DE/DX = 0.0 ! ! D15 D(7,5,12,6) -0.0013 -DE/DX = 0.0 ! ! D16 D(7,5,12,9) -179.9986 -DE/DX = 0.0 ! ! D17 D(2,6,7,5) -180.0003 -DE/DX = 0.0 ! ! D18 D(2,6,7,8) 0.0009 -DE/DX = 0.0 ! ! D19 D(12,6,7,5) -0.0013 -DE/DX = 0.0 ! ! D20 D(12,6,7,8) 179.9998 -DE/DX = 0.0 ! ! D21 D(2,6,10,3) 0.0033 -DE/DX = 0.0 ! ! D22 D(2,6,10,5) -179.9983 -DE/DX = 0.0 ! ! D23 D(11,6,10,3) -179.9993 -DE/DX = 0.0 ! ! D24 D(11,6,10,5) -0.0009 -DE/DX = 0.0 ! ! D25 D(2,6,11,1) -0.0005 -DE/DX = 0.0 ! ! D26 D(2,6,11,5) 179.9983 -DE/DX = 0.0 ! ! D27 D(10,6,11,1) -179.998 -DE/DX = 0.0 ! ! D28 D(10,6,11,5) 0.0009 -DE/DX = 0.0 ! ! D29 D(2,6,12,5) 180.0003 -DE/DX = 0.0 ! ! D30 D(2,6,12,9) -0.0025 -DE/DX = 0.0 ! ! D31 D(7,6,12,5) 0.0013 -DE/DX = 0.0 ! ! D32 D(7,6,12,9) 179.9986 -DE/DX = 0.0 ! ! D33 D(8,7,10,3) -0.0012 -DE/DX = 0.0 ! ! D34 D(8,7,10,12) 179.9985 -DE/DX = 0.0 ! ! D35 D(11,7,10,3) -179.9997 -DE/DX = 0.0 ! ! D36 D(11,7,10,12) 0.0 -DE/DX = 0.0 ! ! D37 D(8,7,11,1) 0.0019 -DE/DX = 0.0 ! ! D38 D(8,7,11,12) -179.9985 -DE/DX = 0.0 ! ! D39 D(10,7,11,1) -179.9997 -DE/DX = 0.0 ! ! D40 D(10,7,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(3,10,12,9) -0.0018 -DE/DX = 0.0 ! ! D42 D(3,10,12,11) 179.9997 -DE/DX = 0.0 ! ! D43 D(7,10,12,9) 179.9985 -DE/DX = 0.0 ! ! D44 D(7,10,12,11) 0.0 -DE/DX = 0.0 ! ! D45 D(1,11,12,9) 0.0012 -DE/DX = 0.0 ! ! D46 D(1,11,12,10) 179.9997 -DE/DX = 0.0 ! ! D47 D(7,11,12,9) -179.9985 -DE/DX = 0.0 ! ! D48 D(7,11,12,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.942378 -0.381420 0.819573 2 1 0 2.268204 -0.570729 1.019427 3 1 0 2.096689 2.586143 1.642775 4 1 0 -1.113939 2.775406 1.442932 5 5 0 -0.280105 1.950496 1.338491 6 5 0 1.434402 0.254219 1.123810 7 5 0 0.664921 1.340880 0.047452 8 1 0 0.750267 1.572882 -1.103876 9 1 0 0.404043 0.631846 3.566191 10 6 0 1.337700 1.845009 1.437185 11 6 0 -0.183388 0.359718 1.025145 12 5 0 0.489402 0.863860 2.414867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.222362 0.000000 3 H 4.326664 3.222394 0.000000 4 H 3.222353 4.776491 3.222404 0.000000 5 B 2.479055 3.598925 2.479070 1.177566 0.000000 6 B 2.479048 1.177566 2.479077 3.598925 2.421359 7 B 2.479092 2.677592 2.479051 2.677605 1.712159 8 H 3.222421 3.377516 3.222366 3.377507 2.677576 9 H 3.222339 3.377468 3.222399 3.377476 2.677601 10 C 3.246103 2.622241 1.080561 2.622251 1.624242 11 C 1.080561 2.622226 3.246103 2.622216 1.624227 12 B 2.479048 2.677580 2.479063 2.677567 1.712164 6 7 8 9 10 6 B 0.000000 7 B 1.712156 0.000000 8 H 2.677591 1.177567 0.000000 9 H 2.677586 3.598932 4.776499 0.000000 10 C 1.624244 1.624234 2.622236 2.622240 0.000000 11 C 1.624225 1.624251 2.622252 2.622221 2.165542 12 B 1.712166 2.421364 3.598932 1.177567 1.624230 11 12 11 C 0.000000 12 B 1.624233 0.000000 Symmetry turned off by external request. Stoichiometry C2H6B4 Framework group C1[X(C2H6B4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2130875 6.2130719 5.7730619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.22327 -10.22327 -6.75486 -6.75450 -6.75449 Alpha occ. eigenvalues -- -6.75410 -0.89491 -0.67361 -0.54029 -0.54029 Alpha occ. eigenvalues -- -0.53702 -0.43117 -0.39983 -0.38942 -0.35593 Alpha occ. eigenvalues -- -0.35593 -0.33914 -0.33914 -0.26952 Alpha virt. eigenvalues -- 0.02885 0.02885 0.05813 0.09362 0.09701 Alpha virt. eigenvalues -- 0.11864 0.16754 0.16754 0.17862 0.18374 Alpha virt. eigenvalues -- 0.20657 0.20657 0.23533 0.23533 0.25252 Alpha virt. eigenvalues -- 0.32395 0.35503 0.42005 0.42005 0.43491 Alpha virt. eigenvalues -- 0.45628 0.46713 0.46713 0.50584 0.52131 Alpha virt. eigenvalues -- 0.54180 0.55421 0.55421 0.63097 0.65656 Alpha virt. eigenvalues -- 0.72274 0.72274 0.77022 0.79563 0.82029 Alpha virt. eigenvalues -- 0.82030 0.86407 0.88518 0.88518 0.96118 Alpha virt. eigenvalues -- 0.97751 0.98734 1.19544 1.19817 1.19817 Alpha virt. eigenvalues -- 1.24263 1.24299 1.38101 1.38101 1.40297 Alpha virt. eigenvalues -- 1.40298 1.43431 1.44592 1.61058 1.63321 Alpha virt. eigenvalues -- 1.63321 1.69990 1.74928 1.74928 1.78717 Alpha virt. eigenvalues -- 1.90833 1.90961 1.95402 2.00559 2.01850 Alpha virt. eigenvalues -- 2.06808 2.06808 2.17972 2.17972 2.22212 Alpha virt. eigenvalues -- 2.24893 2.24893 2.29829 2.32015 2.32539 Alpha virt. eigenvalues -- 2.33873 2.34192 2.34192 2.42238 2.50611 Alpha virt. eigenvalues -- 2.57104 2.57105 2.67726 2.67726 2.68613 Alpha virt. eigenvalues -- 2.72245 2.74009 2.85398 2.85399 3.11672 Alpha virt. eigenvalues -- 3.16534 3.16534 3.35627 3.38419 3.56842 Alpha virt. eigenvalues -- 3.93607 3.93607 4.06723 4.06858 4.51023 Alpha virt. eigenvalues -- 5.00362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.586063 -0.000182 -0.000277 -0.000182 -0.018162 -0.018163 2 H -0.000182 0.638282 -0.000182 -0.000089 0.003600 0.370761 3 H -0.000277 -0.000182 0.586063 -0.000182 -0.018163 -0.018162 4 H -0.000182 -0.000089 -0.000182 0.638282 0.370761 0.003600 5 B -0.018162 0.003600 -0.018163 0.370761 3.644138 -0.073660 6 B -0.018163 0.370761 -0.018162 0.003600 -0.073660 3.644138 7 B -0.018162 -0.001596 -0.018162 -0.001597 0.248307 0.248309 8 H -0.000182 -0.000801 -0.000182 -0.000801 -0.001596 -0.001596 9 H -0.000182 -0.000801 -0.000182 -0.000801 -0.001597 -0.001597 10 C 0.008454 -0.007629 0.358323 -0.007629 0.278241 0.278240 11 C 0.358323 -0.007629 0.008454 -0.007630 0.278249 0.278249 12 B -0.018163 -0.001597 -0.018163 -0.001596 0.248303 0.248302 7 8 9 10 11 12 1 H -0.018162 -0.000182 -0.000182 0.008454 0.358323 -0.018163 2 H -0.001596 -0.000801 -0.000801 -0.007629 -0.007629 -0.001597 3 H -0.018162 -0.000182 -0.000182 0.358323 0.008454 -0.018163 4 H -0.001597 -0.000801 -0.000801 -0.007629 -0.007630 -0.001596 5 B 0.248307 -0.001596 -0.001597 0.278241 0.278249 0.248303 6 B 0.248309 -0.001596 -0.001597 0.278240 0.278249 0.248302 7 B 3.644141 0.370761 0.003601 0.278245 0.278240 -0.073659 8 H 0.370761 0.638282 -0.000089 -0.007630 -0.007629 0.003600 9 H 0.003601 -0.000089 0.638284 -0.007628 -0.007629 0.370762 10 C 0.278245 -0.007630 -0.007628 4.901537 -0.131066 0.278249 11 C 0.278240 -0.007629 -0.007629 -0.131066 4.901522 0.278243 12 B -0.073659 0.003600 0.370762 0.278249 0.278243 3.644129 Mulliken charges: 1 1 H 0.120817 2 H 0.007863 3 H 0.120817 4 H 0.007863 5 B 0.041579 6 B 0.041578 7 B 0.041572 8 H 0.007863 9 H 0.007862 10 C -0.219707 11 C -0.219696 12 B 0.041589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B 0.049442 6 B 0.049442 7 B 0.049435 10 C -0.098890 11 C -0.098879 12 B 0.049451 Electronic spatial extent (au): = 767.6461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6238 YY= -35.7889 ZZ= -38.9155 XY= 3.4690 XZ= 0.9623 YZ= 0.9397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1523 YY= 0.9871 ZZ= -2.1394 XY= 3.4690 XZ= 0.9623 YZ= 0.9397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.6812 YYY= -118.3572 ZZZ= -143.7338 XYY= -13.0076 XXY= -35.2661 XXZ= -42.7477 XZZ= -20.0908 YZZ= -40.5853 YYZ= -41.9901 XYZ= 5.8739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.0378 YYYY= -435.7874 ZZZZ= -558.3898 XXXY= -44.5919 XXXZ= -69.3127 YYYX= -35.9982 YYYZ= -136.6430 ZZZX= -74.6602 ZZZY= -150.7677 XXYY= -99.6559 XXZZ= -128.3831 YYZZ= -160.7323 XXYZ= -38.7574 YYXZ= -10.7643 ZZXY= -10.2058 N-N= 1.769993436908D+02 E-N=-7.658013535677D+02 KE= 1.775100862174D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|C2H6B4|AM1410|18 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9||C2B4H6(2) optimisation||0,1|H,-0.9423783331,- 0.3814198537,0.8195729096|H,2.2682038627,-0.5707291756,1.019427329|H,2 .0966887245,2.5861433804,1.6427753901|H,-1.1139385726,2.7754056681,1.4 429319003|B,-0.2801052247,1.950496198,1.3384906862|B,1.4344015252,0.25 42190328,1.1238101357|B,0.6649213318,1.3408796811,0.0474522315|H,0.750 2673466,1.572882029,-1.1038755703|H,0.4040430525,0.6318458378,3.566191 0264|C,1.3376995538,1.8450087918,1.4371854158|C,-0.1833881727,0.359718 1378,1.025144835|B,0.489401906,0.8638602723,2.4148667106||Version=EM64 W-G09RevD.01|HF=-179.2527891|RMSD=9.448e-010|RMSF=9.295e-007|Dipole=0. 0000027,0.0000014,0.0000106|Quadrupole=0.8567137,0.7339112,-1.5906248, 2.5790846,0.7154427,0.6986111|PG=C01 [X(C2H6B4)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 11:33:03 2013.