Entering Link 1 = C:\G09W\l1.exe PID= 5056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\gauche5_opt_321G_m on.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- gauche5_opt_321G_mon -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.09566 1.55786 0.51804 H -1.63599 0.59263 0.5619 H -3.11628 1.48138 0.83011 C -1.345 2.52677 1.45042 C -0.30272 3.25198 0.97684 H -1.64637 2.62737 2.47216 H 0.21884 3.92518 1.62467 H -0.00134 3.15138 -0.0449 C -2.03896 2.08826 -0.92663 H -2.56052 1.41506 -1.57446 H -2.49863 3.05349 -0.9705 C -0.57004 2.19833 -1.37578 C 0.03472 1.14625 -1.97908 H -0.0269 3.10548 -1.21152 H 1.05534 1.22273 -2.29115 H -0.50842 0.2391 -2.14334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.3552 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -90.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -150.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 30.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -30.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -180.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 60.0 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.9999 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.0001 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -180.0 estimate D2E/DX2 ! ! D20 D(1,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095657 1.557864 0.518035 2 1 0 -1.635990 0.592627 0.561902 3 1 0 -3.116276 1.481383 0.830107 4 6 0 -1.345000 2.526766 1.450420 5 6 0 -0.302718 3.251982 0.976842 6 1 0 -1.646374 2.627368 2.472160 7 1 0 0.218844 3.925179 1.624669 8 1 0 -0.001343 3.151380 -0.044898 9 6 0 -2.038964 2.088256 -0.926634 10 1 0 -2.560525 1.415057 -1.574460 11 1 0 -2.498631 3.053492 -0.970501 12 6 0 -0.570036 2.198330 -1.375784 13 6 0 0.034718 1.146251 -1.979080 14 1 0 -0.026903 3.105482 -1.211522 15 1 0 1.055338 1.222730 -2.291149 16 1 0 -0.508416 0.239100 -2.143344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 C 2.509019 3.003658 3.327561 1.355200 0.000000 6 H 2.272510 2.790944 2.483995 1.070000 2.105120 7 H 3.490808 3.959266 4.210285 2.105120 1.070000 8 H 2.691159 3.096368 3.641061 2.105120 1.070000 9 C 1.540000 2.148263 2.148263 2.514809 2.827019 10 H 2.148263 2.468846 2.468846 3.444314 3.870547 11 H 2.148263 3.024610 2.468846 2.732978 2.941697 12 C 2.514809 2.732978 3.444314 2.948875 2.591620 13 C 3.308098 3.091012 4.234691 3.946000 3.644921 14 H 3.109057 3.471114 4.043534 3.026256 2.210537 15 H 4.234690 3.972427 5.216464 4.632653 4.079454 16 H 3.367702 2.952077 4.145553 4.341478 4.342273 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 3.463607 3.870547 2.461624 0.000000 10 H 4.322095 4.925448 3.450187 1.070000 0.000000 11 H 3.572092 3.857385 2.665102 1.070000 1.747303 12 C 4.018613 3.550642 1.732909 1.540000 2.148263 13 C 4.983304 4.554487 2.786199 2.509019 2.640315 14 H 4.052258 2.962477 1.167806 2.272510 3.067328 15 H 5.653439 4.830795 3.143551 3.490808 3.691219 16 H 5.319930 5.321091 3.625187 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210285 2.105120 1.070000 2.425200 0.000000 16 H 3.641061 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753236 -1.123329 -0.358838 2 1 0 0.338610 -1.172383 -1.344017 3 1 0 1.273053 -2.033780 -0.144902 4 6 0 1.734618 0.060381 -0.273276 5 6 0 1.288616 1.284810 0.098777 6 1 0 2.768629 -0.083921 -0.507581 7 1 0 1.970485 2.107258 0.158224 8 1 0 0.254606 1.429112 0.333083 9 6 0 -0.379541 -0.926068 0.665615 10 1 0 -1.061410 -1.748516 0.606166 11 1 0 0.035085 -0.877014 1.650794 12 6 0 -1.127689 0.384302 0.357708 13 6 0 -2.193374 0.375489 -0.479433 14 1 0 -0.806093 1.301711 0.804738 15 1 0 -2.713190 1.285941 -0.693370 16 1 0 -2.514971 -0.541920 -0.926461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504947 2.7155284 2.1506054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5429869862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.626550658 A.U. after 12 cycles Convg = 0.7601D-08 -V/T = 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17933 -11.17341 -11.16868 -11.16553 -11.15913 Alpha occ. eigenvalues -- -11.14347 -1.10855 -1.02906 -0.97379 -0.88045 Alpha occ. eigenvalues -- -0.79011 -0.74095 -0.66693 -0.64764 -0.59079 Alpha occ. eigenvalues -- -0.57907 -0.55730 -0.51721 -0.51496 -0.47740 Alpha occ. eigenvalues -- -0.44989 -0.35869 -0.33684 Alpha virt. eigenvalues -- 0.17719 0.18354 0.27945 0.28527 0.31671 Alpha virt. eigenvalues -- 0.33778 0.34709 0.35776 0.36508 0.37828 Alpha virt. eigenvalues -- 0.39472 0.42350 0.47302 0.49675 0.55658 Alpha virt. eigenvalues -- 0.58304 0.60322 0.87467 0.91436 0.93300 Alpha virt. eigenvalues -- 0.95384 1.00558 1.01262 1.02601 1.04658 Alpha virt. eigenvalues -- 1.06732 1.08952 1.10307 1.11515 1.14380 Alpha virt. eigenvalues -- 1.18816 1.23644 1.27899 1.32791 1.34463 Alpha virt. eigenvalues -- 1.35695 1.39456 1.40257 1.40822 1.43978 Alpha virt. eigenvalues -- 1.45866 1.48801 1.63850 1.66977 1.75475 Alpha virt. eigenvalues -- 1.77063 1.83985 2.04499 2.09229 2.34578 Alpha virt. eigenvalues -- 2.55315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457906 0.380742 0.384214 0.272788 -0.086149 -0.031069 2 H 0.380742 0.488450 -0.023438 -0.044084 -0.000671 0.000583 3 H 0.384214 -0.023438 0.504926 -0.044310 0.002778 -0.001484 4 C 0.272788 -0.044084 -0.044310 5.295807 0.531104 0.402876 5 C -0.086149 -0.000671 0.002778 0.531104 5.321164 -0.040725 6 H -0.031069 0.000583 -0.001484 0.402876 -0.040725 0.445440 7 H 0.002619 -0.000055 -0.000045 -0.046313 0.396705 -0.002012 8 H 0.000245 0.000105 -0.000063 -0.066294 0.417370 0.002235 9 C 0.253817 -0.043901 -0.039658 -0.089132 -0.001132 0.002058 10 H -0.042278 -0.000357 -0.002090 0.004038 -0.000194 -0.000030 11 H -0.045962 0.003308 -0.001501 0.000241 0.003020 -0.000001 12 C -0.103884 -0.001692 0.004492 0.011256 -0.093604 -0.000104 13 C 0.000515 0.003218 -0.000065 0.000144 -0.000338 -0.000005 14 H 0.001263 0.000129 -0.000064 0.004013 -0.045116 -0.000044 15 H -0.000050 -0.000019 0.000001 -0.000008 0.000050 0.000000 16 H 0.000136 0.000316 -0.000007 0.000027 -0.000129 0.000000 7 8 9 10 11 12 1 C 0.002619 0.000245 0.253817 -0.042278 -0.045962 -0.103884 2 H -0.000055 0.000105 -0.043901 -0.000357 0.003308 -0.001692 3 H -0.000045 -0.000063 -0.039658 -0.002090 -0.001501 0.004492 4 C -0.046313 -0.066294 -0.089132 0.004038 0.000241 0.011256 5 C 0.396705 0.417370 -0.001132 -0.000194 0.003020 -0.093604 6 H -0.002012 0.002235 0.002058 -0.000030 -0.000001 -0.000104 7 H 0.467251 -0.022245 0.000054 0.000001 -0.000041 0.000827 8 H -0.022245 0.547837 -0.009228 0.000260 0.000461 -0.045044 9 C 0.000054 -0.009228 5.436590 0.395161 0.384273 0.268763 10 H 0.000001 0.000260 0.395161 0.475941 -0.019902 -0.042953 11 H -0.000041 0.000461 0.384273 -0.019902 0.488024 -0.044371 12 C 0.000827 -0.045044 0.268763 -0.042953 -0.044371 5.469761 13 C -0.000001 0.001436 -0.084621 -0.000914 0.002750 0.524527 14 H 0.000998 -0.023325 -0.029298 0.001225 -0.001259 0.419745 15 H 0.000000 0.000063 0.002383 0.000061 -0.000053 -0.051170 16 H 0.000000 -0.000018 -0.001446 0.001169 0.000055 -0.055184 13 14 15 16 1 C 0.000515 0.001263 -0.000050 0.000136 2 H 0.003218 0.000129 -0.000019 0.000316 3 H -0.000065 -0.000064 0.000001 -0.000007 4 C 0.000144 0.004013 -0.000008 0.000027 5 C -0.000338 -0.045116 0.000050 -0.000129 6 H -0.000005 -0.000044 0.000000 0.000000 7 H -0.000001 0.000998 0.000000 0.000000 8 H 0.001436 -0.023325 0.000063 -0.000018 9 C -0.084621 -0.029298 0.002383 -0.001446 10 H -0.000914 0.001225 0.000061 0.001169 11 H 0.002750 -0.001259 -0.000053 0.000055 12 C 0.524527 0.419745 -0.051170 -0.055184 13 C 5.211272 -0.037664 0.395747 0.402106 14 H -0.037664 0.456724 -0.001118 0.001827 15 H 0.395747 -0.001118 0.462086 -0.018399 16 H 0.402106 0.001827 -0.018399 0.462887 Mulliken atomic charges: 1 1 C -0.444851 2 H 0.237364 3 H 0.216314 4 C -0.232154 5 C -0.404134 6 H 0.222281 7 H 0.202257 8 H 0.196205 9 C -0.444683 10 H 0.230864 11 H 0.230957 12 C -0.261366 13 C -0.418106 14 H 0.251965 15 H 0.210428 16 H 0.206660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008826 4 C -0.009873 5 C -0.005672 9 C 0.017139 12 C -0.009401 13 C -0.001018 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 639.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0455 Y= -0.4215 Z= 0.0890 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1710 YY= -36.6808 ZZ= -41.0303 XY= -0.6159 XZ= 0.8823 YZ= 1.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2103 YY= 2.2799 ZZ= -2.0696 XY= -0.6159 XZ= 0.8823 YZ= 1.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1008 YYY= 1.2263 ZZZ= 1.0527 XYY= -1.6808 XXY= -0.3595 XXZ= -7.0630 XZZ= -1.2294 YZZ= -2.3491 YYZ= 1.5959 XYZ= 0.3326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.8507 YYYY= -240.7782 ZZZZ= -104.8948 XXXY= -1.3337 XXXZ= 8.3570 YYYX= 0.2173 YYYZ= 2.4100 ZZZX= 1.7686 ZZZY= 2.0503 XXYY= -118.7678 XXZZ= -111.9790 YYZZ= -61.0536 XXYZ= -0.3383 YYXZ= 2.8333 ZZXY= -1.4394 N-N= 2.265429869862D+02 E-N=-9.912654770887D+02 KE= 2.313447877702D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006406080 0.024123827 0.010548374 2 1 0.002437434 -0.010445350 0.000639921 3 1 -0.009940492 -0.003374942 0.003743621 4 6 0.033475059 0.016398582 -0.030537728 5 6 -0.031797453 -0.013587139 0.041784247 6 1 -0.002456823 -0.002924977 0.002526548 7 1 0.002827216 0.002187446 0.001834367 8 1 0.005935284 0.016744180 0.066093640 9 6 0.024887759 0.003333292 0.005726492 10 1 -0.003058912 -0.004482182 -0.007822358 11 1 -0.006377541 0.007637854 0.000083956 12 6 0.000978425 -0.060582528 -0.067707709 13 6 -0.018733407 0.044430342 0.023071032 14 1 -0.009478051 -0.010230756 -0.046343265 15 1 0.001730966 -0.004801314 -0.002435463 16 1 0.003164455 -0.004426336 -0.001205677 ------------------------------------------------------------------- Cartesian Forces: Max 0.067707709 RMS 0.022971758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.294186616 RMS 0.063539422 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.30510967D-01 EMin= 2.36824109D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.26302528 RMS(Int)= 0.01399195 Iteration 2 RMS(Cart)= 0.03799366 RMS(Int)= 0.00083089 Iteration 3 RMS(Cart)= 0.00072958 RMS(Int)= 0.00078548 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00078548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01050 0.00000 0.00512 0.00512 2.02712 R2 2.02201 0.01081 0.00000 0.00527 0.00527 2.02728 R3 2.91018 0.06520 0.00000 0.03565 0.03565 2.94583 R4 2.91018 0.08037 0.00000 0.04395 0.04395 2.95413 R5 2.56096 -0.05320 0.00000 -0.02147 -0.02147 2.53949 R6 2.02201 0.00283 0.00000 0.00138 0.00138 2.02339 R7 2.02201 0.00386 0.00000 0.00188 0.00188 2.02389 R8 2.02201 -0.06302 0.00000 -0.03072 -0.03072 1.99128 R9 2.02201 0.00905 0.00000 0.00441 0.00441 2.02642 R10 2.02201 0.00963 0.00000 0.00469 0.00469 2.02670 R11 2.91018 0.00374 0.00000 0.00205 0.00205 2.91223 R12 2.56096 -0.04215 0.00000 -0.01701 -0.01701 2.54394 R13 2.02201 -0.02060 0.00000 -0.01004 -0.01004 2.01196 R14 2.02201 0.00202 0.00000 0.00098 0.00098 2.02299 R15 2.02201 0.00233 0.00000 0.00114 0.00114 2.02314 A1 1.91063 0.03748 0.00000 0.01544 0.01234 1.92297 A2 1.91063 -0.06267 0.00000 -0.03184 -0.03349 1.87715 A3 1.91063 -0.07134 0.00000 -0.03907 -0.04089 1.86974 A4 1.91063 -0.11176 0.00000 -0.07074 -0.06938 1.84126 A5 1.91063 -0.08590 0.00000 -0.05300 -0.05111 1.85952 A6 1.91063 0.29419 0.00000 0.17921 0.17991 2.09054 A7 2.09440 0.20310 0.00000 0.12220 0.12220 2.21659 A8 2.09440 -0.10496 0.00000 -0.06336 -0.06337 2.03103 A9 2.09440 -0.09814 0.00000 -0.05884 -0.05884 2.03555 A10 2.09440 -0.01587 0.00000 -0.01052 -0.01053 2.08387 A11 2.09440 0.03354 0.00000 0.02223 0.02223 2.11662 A12 2.09440 -0.01767 0.00000 -0.01171 -0.01172 2.08267 A13 1.91063 -0.06355 0.00000 -0.04096 -0.03963 1.87100 A14 1.91063 -0.03742 0.00000 -0.01806 -0.01951 1.89112 A15 1.91063 0.18988 0.00000 0.11565 0.11580 2.02643 A16 1.91063 0.02443 0.00000 0.01017 0.00898 1.91961 A17 1.91063 -0.08307 0.00000 -0.05462 -0.05350 1.85713 A18 1.91063 -0.03027 0.00000 -0.01217 -0.01356 1.89707 A19 2.09440 -0.00216 0.00000 -0.00130 -0.00132 2.09307 A20 2.09440 0.01748 0.00000 0.01152 0.01150 2.10589 A21 2.09440 -0.01531 0.00000 -0.01022 -0.01024 2.08416 A22 2.09440 0.00384 0.00000 0.00254 0.00254 2.09694 A23 2.09440 0.00301 0.00000 0.00199 0.00199 2.09639 A24 2.09440 -0.00684 0.00000 -0.00454 -0.00454 2.08986 D1 1.57080 0.03017 0.00000 0.02134 0.02098 1.59178 D2 -1.57080 0.03521 0.00000 0.02580 0.02544 -1.54536 D3 -2.61799 -0.03074 0.00000 -0.02257 -0.02109 -2.63909 D4 0.52360 -0.02570 0.00000 -0.01811 -0.01664 0.50696 D5 -0.52360 -0.02423 0.00000 -0.02105 -0.02216 -0.54576 D6 2.61799 -0.01919 0.00000 -0.01659 -0.01771 2.60029 D7 1.04720 -0.01526 0.00000 -0.01013 -0.01014 1.03706 D8 3.14159 -0.04716 0.00000 -0.03382 -0.03348 3.10812 D9 -1.04720 0.00913 0.00000 0.01104 0.01173 -1.03547 D10 -1.04720 0.03513 0.00000 0.02734 0.02636 -1.02084 D11 1.04720 0.00323 0.00000 0.00365 0.00302 1.05022 D12 3.14159 0.05951 0.00000 0.04850 0.04822 -3.09337 D13 3.14159 0.04446 0.00000 0.03669 0.03663 -3.10497 D14 -1.04720 0.01255 0.00000 0.01299 0.01329 -1.03391 D15 1.04720 0.06884 0.00000 0.05785 0.05849 1.10569 D16 -3.14159 0.00308 0.00000 0.00271 0.00271 -3.13888 D17 0.00000 -0.00488 0.00000 -0.00411 -0.00410 -0.00410 D18 0.00000 -0.00196 0.00000 -0.00175 -0.00175 -0.00175 D19 -3.14159 -0.00992 0.00000 -0.00856 -0.00857 3.13303 D20 1.57080 -0.02732 0.00000 -0.02347 -0.02421 1.54659 D21 -1.57080 -0.04103 0.00000 -0.03559 -0.03639 -1.60719 D22 -0.52360 -0.01489 0.00000 -0.01067 -0.00991 -0.53351 D23 2.61799 -0.02860 0.00000 -0.02279 -0.02209 2.59590 D24 -2.61799 0.02459 0.00000 0.01778 0.01786 -2.60013 D25 0.52360 0.01088 0.00000 0.00566 0.00568 0.52928 D26 -3.14159 -0.00687 0.00000 -0.00608 -0.00603 3.13556 D27 0.00000 -0.00806 0.00000 -0.00709 -0.00704 -0.00704 D28 0.00000 0.00683 0.00000 0.00604 0.00600 0.00600 D29 -3.14159 0.00565 0.00000 0.00503 0.00499 -3.13660 Item Value Threshold Converged? Maximum Force 0.294187 0.000450 NO RMS Force 0.063539 0.000300 NO Maximum Displacement 1.050047 0.001800 NO RMS Displacement 0.293692 0.001200 NO Predicted change in Energy=-1.579780D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008408 1.650429 0.511005 2 1 0 -1.539842 0.689788 0.602209 3 1 0 -3.041337 1.586650 0.793616 4 6 0 -1.347694 2.597124 1.558523 5 6 0 -0.282912 3.394883 1.369520 6 1 0 -1.788899 2.608716 2.534057 7 1 0 0.073217 3.997207 2.180330 8 1 0 0.212551 3.434924 0.440387 9 6 0 -1.984404 2.032341 -1.004694 10 1 0 -2.520965 1.268642 -1.532678 11 1 0 -2.479262 2.976457 -1.122933 12 6 0 -0.592399 2.118752 -1.660280 13 6 0 -0.038167 1.020429 -2.206868 14 1 0 -0.065673 3.043318 -1.696228 15 1 0 0.926208 1.077649 -2.668087 16 1 0 -0.559947 0.085940 -2.181114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072708 0.000000 3 H 1.072790 1.759399 0.000000 4 C 1.558868 2.142285 2.115317 0.000000 5 C 2.599520 3.079964 3.348176 1.343839 0.000000 6 H 2.249275 2.734292 2.375364 1.070730 2.059660 7 H 3.553474 4.003929 4.175429 2.089465 1.070997 8 H 2.849924 3.260803 3.758812 2.094397 1.053742 9 C 1.563258 2.140613 2.132995 2.700826 3.223118 10 H 2.141289 2.419797 2.404904 3.563278 4.237044 11 H 2.156342 3.014545 2.433240 2.935055 3.348337 12 C 2.634176 2.838740 3.507426 3.340659 3.302117 13 C 3.415492 3.202385 4.282820 4.287074 4.299824 14 H 3.253650 3.604871 4.144368 3.526481 3.093477 15 H 4.364249 4.114204 5.289979 5.034249 4.809762 16 H 3.434118 3.011929 4.154329 4.572906 4.861363 6 7 8 9 10 6 H 0.000000 7 H 2.349575 0.000000 8 H 3.011954 1.833842 0.000000 9 C 3.590709 4.270701 2.980287 0.000000 10 H 4.343968 5.287843 4.007228 1.072334 0.000000 11 H 3.739707 4.297514 3.146430 1.072484 1.756776 12 C 4.389093 4.326883 2.606349 1.541084 2.111478 13 C 5.297555 5.302935 3.591742 2.501406 2.584653 14 H 4.588431 3.994608 2.189952 2.276362 3.033923 15 H 6.064509 5.723509 3.965938 3.485681 3.634368 16 H 5.487036 5.892461 4.322582 2.683565 2.380094 11 12 13 14 15 11 H 0.000000 12 C 2.141180 0.000000 13 C 3.310576 1.346197 0.000000 14 H 2.481643 1.064685 2.086526 0.000000 15 H 4.194067 2.098985 1.070521 2.406697 0.000000 16 H 3.627480 2.098725 1.070602 3.037352 1.851833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653908 -1.090689 -0.308278 2 1 0 0.296822 -1.086516 -1.319799 3 1 0 1.045255 -2.057686 -0.057990 4 6 0 1.869579 -0.117642 -0.234856 5 6 0 1.840001 1.192569 0.062426 6 1 0 2.830170 -0.539756 -0.448276 7 1 0 2.754769 1.749397 0.075743 8 1 0 0.933147 1.684501 0.276883 9 6 0 -0.583803 -0.858078 0.617865 10 1 0 -1.275180 -1.655839 0.429516 11 1 0 -0.253641 -0.892272 1.637691 12 6 0 -1.361231 0.453587 0.394082 13 6 0 -2.365122 0.494731 -0.501885 14 1 0 -1.120282 1.329098 0.949940 15 1 0 -2.911139 1.402515 -0.656184 16 1 0 -2.619918 -0.380305 -1.063649 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0423887 2.1407061 1.7901349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5368672125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677122444 A.U. after 13 cycles Convg = 0.4330D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014576267 0.019229157 0.007065558 2 1 -0.000368549 -0.010034073 0.003626866 3 1 -0.007995590 -0.007296700 0.001696219 4 6 0.024541367 0.017030436 -0.025432796 5 6 -0.037483681 -0.025055274 0.012896665 6 1 -0.005395515 -0.004763167 0.001737849 7 1 0.003674130 0.001905026 -0.001104908 8 1 0.008765544 0.003716636 -0.008927463 9 6 0.023841954 0.013560777 0.007424893 10 1 -0.008133312 -0.003146369 -0.002374194 11 1 -0.007056307 0.005573883 -0.002414631 12 6 0.000160673 -0.047226047 -0.007251024 13 6 -0.012507896 0.038534978 0.015890114 14 1 -0.000459732 0.006949061 0.001547606 15 1 0.001384137 -0.005082780 -0.001607807 16 1 0.002456509 -0.003895545 -0.002772945 ------------------------------------------------------------------- Cartesian Forces: Max 0.047226047 RMS 0.014513433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032355825 RMS 0.007709669 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.06D-02 DEPred=-1.58D-01 R= 3.20D-01 Trust test= 3.20D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01204 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03433 Eigenvalues --- 0.03887 0.05297 0.05402 0.09658 0.10215 Eigenvalues --- 0.13072 0.13421 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21976 0.22046 Eigenvalues --- 0.22184 0.28133 0.28495 0.28519 0.36855 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53157 Eigenvalues --- 0.53923 1.68813 RFO step: Lambda=-8.63130374D-03 EMin= 2.36821390D-03 Quartic linear search produced a step of -0.12022. Iteration 1 RMS(Cart)= 0.04769909 RMS(Int)= 0.00139597 Iteration 2 RMS(Cart)= 0.00153813 RMS(Int)= 0.00009681 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00009680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02712 0.00913 -0.00062 0.02253 0.02191 2.04903 R2 2.02728 0.00858 -0.00063 0.02129 0.02066 2.04794 R3 2.94583 -0.02085 -0.00429 -0.05325 -0.05754 2.88830 R4 2.95413 -0.00690 -0.00528 -0.00938 -0.01466 2.93947 R5 2.53949 -0.03178 0.00258 -0.05761 -0.05503 2.48445 R6 2.02339 0.00376 -0.00017 0.00906 0.00889 2.03228 R7 2.02389 0.00146 -0.00023 0.00389 0.00367 2.02756 R8 1.99128 0.01213 0.00369 0.01935 0.02305 2.01433 R9 2.02642 0.00748 -0.00053 0.01851 0.01798 2.04440 R10 2.02670 0.00843 -0.00056 0.02078 0.02022 2.04692 R11 2.91223 -0.01117 -0.00025 -0.03290 -0.03315 2.87908 R12 2.54394 -0.03236 0.00205 -0.05716 -0.05512 2.48883 R13 2.01196 0.00575 0.00121 0.01045 0.01166 2.02363 R14 2.02299 0.00167 -0.00012 0.00413 0.00401 2.02700 R15 2.02314 0.00214 -0.00014 0.00525 0.00512 2.02826 A1 1.92297 -0.00505 -0.00148 -0.02800 -0.02917 1.89380 A2 1.87715 0.00406 0.00403 0.00280 0.00712 1.88427 A3 1.86974 0.00565 0.00492 0.01169 0.01687 1.88661 A4 1.84126 0.00534 0.00834 0.01482 0.02311 1.86437 A5 1.85952 0.00325 0.00614 0.00350 0.00959 1.86911 A6 2.09054 -0.01351 -0.02163 -0.00846 -0.03002 2.06052 A7 2.21659 0.00237 -0.01469 0.03664 0.02193 2.23853 A8 2.03103 -0.00760 0.00762 -0.05218 -0.04458 1.98645 A9 2.03555 0.00523 0.00707 0.01549 0.02255 2.05810 A10 2.08387 0.00220 0.00127 0.00964 0.01090 2.09477 A11 2.11662 0.00368 -0.00267 0.02309 0.02042 2.13704 A12 2.08267 -0.00589 0.00141 -0.03276 -0.03135 2.05132 A13 1.87100 0.00025 0.00476 -0.01309 -0.00844 1.86256 A14 1.89112 0.00237 0.00235 0.00063 0.00319 1.89431 A15 2.02643 -0.00722 -0.01392 0.00103 -0.01285 2.01358 A16 1.91961 -0.00304 -0.00108 -0.01901 -0.02009 1.89952 A17 1.85713 0.00375 0.00643 0.01321 0.01945 1.87658 A18 1.89707 0.00375 0.00163 0.01524 0.01702 1.91410 A19 2.09307 0.01230 0.00016 0.04703 0.04717 2.14024 A20 2.10589 -0.01037 -0.00138 -0.04360 -0.04500 2.06089 A21 2.08416 -0.00192 0.00123 -0.00331 -0.00210 2.08206 A22 2.09694 0.00376 -0.00031 0.02005 0.01974 2.11668 A23 2.09639 0.00308 -0.00024 0.01643 0.01618 2.11257 A24 2.08986 -0.00684 0.00055 -0.03647 -0.03593 2.05393 D1 1.59178 0.00088 -0.00252 0.03877 0.03636 1.62814 D2 -1.54536 0.00130 -0.00306 0.05153 0.04843 -1.49693 D3 -2.63909 -0.00033 0.00254 0.01527 0.01778 -2.62130 D4 0.50696 0.00009 0.00200 0.02803 0.02985 0.53681 D5 -0.54576 -0.00043 0.00266 0.02656 0.02937 -0.51639 D6 2.60029 -0.00001 0.00213 0.03932 0.04143 2.64172 D7 1.03706 0.00100 0.00122 0.01957 0.02084 1.05790 D8 3.10812 -0.00119 0.00402 -0.00971 -0.00568 3.10244 D9 -1.03547 0.00053 -0.00141 0.01162 0.01015 -1.02532 D10 -1.02084 0.00240 -0.00317 0.04442 0.04136 -0.97948 D11 1.05022 0.00021 -0.00036 0.01514 0.01485 1.06506 D12 -3.09337 0.00193 -0.00580 0.03648 0.03068 -3.06269 D13 -3.10497 0.00159 -0.00440 0.02745 0.02303 -3.08194 D14 -1.03391 -0.00060 -0.00160 -0.00184 -0.00348 -1.03739 D15 1.10569 0.00112 -0.00703 0.01950 0.01235 1.11803 D16 -3.13888 0.00065 -0.00033 0.01673 0.01652 -3.12236 D17 -0.00410 0.00027 0.00049 0.01115 0.01176 0.00766 D18 -0.00175 0.00020 0.00021 0.00378 0.00387 0.00213 D19 3.13303 -0.00017 0.00103 -0.00179 -0.00088 3.13215 D20 1.54659 -0.00065 0.00291 0.02638 0.02943 1.57602 D21 -1.60719 -0.00068 0.00437 0.03854 0.04292 -1.56427 D22 -0.53351 0.00073 0.00119 0.03280 0.03405 -0.49946 D23 2.59590 0.00070 0.00266 0.04495 0.04754 2.64345 D24 -2.60013 0.00032 -0.00215 0.04007 0.03792 -2.56222 D25 0.52928 0.00029 -0.00068 0.05223 0.05141 0.58069 D26 3.13556 0.00021 0.00073 0.01224 0.01307 -3.13456 D27 -0.00704 0.00041 0.00085 0.01774 0.01868 0.01164 D28 0.00600 0.00030 -0.00072 0.00053 -0.00029 0.00571 D29 -3.13660 0.00050 -0.00060 0.00602 0.00532 -3.13128 Item Value Threshold Converged? Maximum Force 0.032356 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.204366 0.001800 NO RMS Displacement 0.047763 0.001200 NO Predicted change in Energy=-4.672936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007090 1.654634 0.520238 2 1 0 -1.553580 0.675583 0.627476 3 1 0 -3.049375 1.584390 0.808612 4 6 0 -1.334727 2.597331 1.517896 5 6 0 -0.306406 3.392423 1.320754 6 1 0 -1.772251 2.574046 2.500032 7 1 0 0.072022 3.990569 2.127110 8 1 0 0.187468 3.465728 0.378979 9 6 0 -1.974567 2.039726 -0.986488 10 1 0 -2.548309 1.288178 -1.512217 11 1 0 -2.461873 2.999543 -1.107185 12 6 0 -0.589242 2.084802 -1.618960 13 6 0 -0.036914 1.036762 -2.194387 14 1 0 -0.050896 3.009985 -1.588082 15 1 0 0.942884 1.091118 -2.627519 16 1 0 -0.555076 0.098432 -2.249496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084303 0.000000 3 H 1.083721 1.759586 0.000000 4 C 1.528421 2.129286 2.114036 0.000000 5 C 2.559895 3.068761 3.324929 1.314717 0.000000 6 H 2.195462 2.675527 2.339095 1.075435 2.051618 7 H 3.515869 3.985049 4.155869 2.071520 1.072938 8 H 2.848877 3.298168 3.768444 2.090053 1.065939 9 C 1.555499 2.154762 2.141244 2.644288 3.152129 10 H 2.134966 2.437837 2.392708 3.516852 4.180873 11 H 2.159655 3.038887 2.453180 2.885009 3.270364 12 C 2.602211 2.821759 3.492244 3.264705 3.229828 13 C 3.410651 3.223916 4.288684 4.230926 4.240045 14 H 3.179415 3.551928 4.094794 3.386090 2.944974 15 H 4.350662 4.123105 5.290410 4.963935 4.737678 16 H 3.493068 3.099529 4.216825 4.587547 4.864041 6 7 8 9 10 6 H 0.000000 7 H 2.355196 0.000000 8 H 3.022327 1.828865 0.000000 9 C 3.533023 4.205806 2.927862 0.000000 10 H 4.284141 5.235814 3.975277 1.081848 0.000000 11 H 3.697112 4.226513 3.073275 1.083182 1.760764 12 C 4.313347 4.254675 2.549901 1.523541 2.117533 13 C 5.235666 5.235664 3.545763 2.493883 2.614511 14 H 4.457105 3.844386 2.033187 2.236924 3.034378 15 H 5.988556 5.636640 3.904927 3.479132 3.670308 16 H 5.492557 5.890386 4.335774 2.716388 2.435581 11 12 13 14 15 11 H 0.000000 12 C 2.146022 0.000000 13 C 3.303777 1.317031 0.000000 14 H 2.458491 1.070857 2.064318 0.000000 15 H 4.188779 2.086147 1.072642 2.397932 0.000000 16 H 3.654749 2.084324 1.073308 3.028003 1.836357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669968 -1.084580 -0.310132 2 1 0 0.313958 -1.108942 -1.334034 3 1 0 1.074586 -2.059174 -0.063346 4 6 0 1.830599 -0.092697 -0.238174 5 6 0 1.791835 1.184717 0.070354 6 1 0 2.784150 -0.521000 -0.490873 7 1 0 2.693404 1.766364 0.062915 8 1 0 0.885081 1.684546 0.323722 9 6 0 -0.553285 -0.848237 0.621195 10 1 0 -1.227765 -1.679744 0.466055 11 1 0 -0.211419 -0.862328 1.648916 12 6 0 -1.335876 0.432295 0.358584 13 6 0 -2.354159 0.483854 -0.475089 14 1 0 -1.037354 1.320693 0.876626 15 1 0 -2.886075 1.399025 -0.648554 16 1 0 -2.683055 -0.391554 -1.001853 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1556617 2.2043019 1.8361624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7576694120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682971691 A.U. after 11 cycles Convg = 0.4197D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006944480 0.006668380 0.001480633 2 1 -0.001999416 -0.002396925 0.000911090 3 1 -0.000773655 -0.003774256 -0.000099076 4 6 -0.004584439 -0.002383344 -0.005165116 5 6 -0.002319464 -0.000608592 0.001973222 6 1 -0.000550177 -0.001326436 0.001025441 7 1 0.001920511 0.001302143 -0.001199865 8 1 0.002689899 0.002240132 0.000207751 9 6 0.006955068 0.004947262 0.002240893 10 1 -0.003365048 0.000895750 -0.001210967 11 1 -0.001310203 -0.000053567 -0.000935431 12 6 -0.004152739 -0.007269535 0.002570114 13 6 -0.000206559 0.004054587 0.000653001 14 1 -0.001005330 0.002002265 -0.000412898 15 1 0.000206689 -0.002315696 -0.000706071 16 1 0.001550382 -0.001982168 -0.001332722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269535 RMS 0.002931264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004425342 RMS 0.001737166 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.85D-03 DEPred=-4.67D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7504D-01 Trust test= 1.25D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00244 0.01232 0.01259 Eigenvalues --- 0.02680 0.02681 0.02682 0.02687 0.03521 Eigenvalues --- 0.03925 0.05305 0.05412 0.09557 0.10013 Eigenvalues --- 0.13029 0.13318 0.14617 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16151 0.21002 0.22020 Eigenvalues --- 0.22226 0.27754 0.28340 0.28565 0.36844 Eigenvalues --- 0.37004 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37448 0.53896 Eigenvalues --- 0.62906 1.42250 RFO step: Lambda=-2.94228049D-03 EMin= 2.29715340D-03 Quartic linear search produced a step of 0.16435. Iteration 1 RMS(Cart)= 0.15434310 RMS(Int)= 0.00717279 Iteration 2 RMS(Cart)= 0.01228479 RMS(Int)= 0.00009024 Iteration 3 RMS(Cart)= 0.00006529 RMS(Int)= 0.00008402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04903 0.00142 0.00360 -0.00024 0.00336 2.05240 R2 2.04794 0.00096 0.00339 -0.00150 0.00189 2.04983 R3 2.88830 -0.00379 -0.00946 -0.01622 -0.02568 2.86262 R4 2.93947 -0.00080 -0.00241 -0.01301 -0.01541 2.92405 R5 2.48445 0.00342 -0.00904 0.02071 0.01167 2.49613 R6 2.03228 0.00119 0.00146 0.00199 0.00345 2.03573 R7 2.02756 0.00050 0.00060 0.00052 0.00112 2.02868 R8 2.01433 0.00122 0.00379 0.00818 0.01197 2.02630 R9 2.04440 0.00175 0.00295 0.00157 0.00453 2.04892 R10 2.04692 0.00065 0.00332 -0.00227 0.00105 2.04797 R11 2.87908 -0.00376 -0.00545 -0.01067 -0.01611 2.86296 R12 2.48883 0.00145 -0.00906 0.01543 0.00637 2.49519 R13 2.02363 0.00121 0.00192 0.00458 0.00649 2.03012 R14 2.02700 0.00036 0.00066 0.00025 0.00090 2.02790 R15 2.02826 0.00105 0.00084 0.00220 0.00304 2.03130 A1 1.89380 -0.00165 -0.00479 -0.03106 -0.03596 1.85784 A2 1.88427 0.00088 0.00117 0.02855 0.02988 1.91414 A3 1.88661 -0.00048 0.00277 0.01323 0.01626 1.90287 A4 1.86437 -0.00082 0.00380 0.01101 0.01480 1.87917 A5 1.86911 -0.00048 0.00158 0.00608 0.00776 1.87687 A6 2.06052 0.00220 -0.00493 -0.03041 -0.03513 2.02538 A7 2.23853 0.00443 0.00360 -0.01639 -0.01279 2.22573 A8 1.98645 -0.00318 -0.00733 0.00751 0.00018 1.98663 A9 2.05810 -0.00125 0.00371 0.00892 0.01262 2.07072 A10 2.09477 0.00126 0.00179 0.01071 0.01249 2.10726 A11 2.13704 0.00268 0.00336 0.00857 0.01191 2.14896 A12 2.05132 -0.00394 -0.00515 -0.01919 -0.02435 2.02697 A13 1.86256 0.00008 -0.00139 0.00999 0.00867 1.87124 A14 1.89431 0.00046 0.00052 0.01307 0.01375 1.90806 A15 2.01358 -0.00026 -0.00211 -0.02928 -0.03125 1.98233 A16 1.89952 -0.00141 -0.00330 -0.02129 -0.02469 1.87482 A17 1.87658 -0.00028 0.00320 0.00856 0.01175 1.88833 A18 1.91410 0.00126 0.00280 0.01787 0.02076 1.93486 A19 2.14024 0.00365 0.00775 0.01204 0.01964 2.15987 A20 2.06089 -0.00326 -0.00740 -0.01639 -0.02393 2.03695 A21 2.08206 -0.00038 -0.00035 0.00439 0.00389 2.08595 A22 2.11668 0.00146 0.00324 0.00638 0.00962 2.12630 A23 2.11257 0.00195 0.00266 0.01070 0.01335 2.12592 A24 2.05393 -0.00341 -0.00591 -0.01706 -0.02297 2.03096 D1 1.62814 0.00155 0.00598 0.09906 0.10493 1.73307 D2 -1.49693 0.00166 0.00796 0.09661 0.10444 -1.39249 D3 -2.62130 -0.00034 0.00292 0.08282 0.08585 -2.53546 D4 0.53681 -0.00023 0.00491 0.08037 0.08536 0.62217 D5 -0.51639 -0.00016 0.00483 0.07933 0.08419 -0.43220 D6 2.64172 -0.00005 0.00681 0.07688 0.08370 2.72542 D7 1.05790 -0.00008 0.00342 0.17028 0.17372 1.23162 D8 3.10244 -0.00146 -0.00093 0.15730 0.15641 -3.02433 D9 -1.02532 0.00037 0.00167 0.17023 0.17191 -0.85341 D10 -0.97948 0.00233 0.00680 0.19668 0.20349 -0.77599 D11 1.06506 0.00095 0.00244 0.18371 0.18618 1.25124 D12 -3.06269 0.00279 0.00504 0.19663 0.20167 -2.86102 D13 -3.08194 0.00232 0.00379 0.19771 0.20146 -2.88048 D14 -1.03739 0.00094 -0.00057 0.18473 0.18415 -0.85325 D15 1.11803 0.00277 0.00203 0.19766 0.19964 1.31768 D16 -3.12236 -0.00003 0.00271 -0.00765 -0.00491 -3.12727 D17 0.00766 0.00002 0.00193 0.00133 0.00328 0.01094 D18 0.00213 -0.00015 0.00064 -0.00514 -0.00452 -0.00239 D19 3.13215 -0.00011 -0.00014 0.00384 0.00368 3.13582 D20 1.57602 -0.00045 0.00484 -0.01302 -0.00826 1.56776 D21 -1.56427 -0.00109 0.00705 -0.04773 -0.04057 -1.60484 D22 -0.49946 -0.00019 0.00560 -0.01362 -0.00804 -0.50750 D23 2.64345 -0.00083 0.00781 -0.04832 -0.04036 2.60309 D24 -2.56222 0.00097 0.00623 -0.00290 0.00316 -2.55905 D25 0.58069 0.00033 0.00845 -0.03760 -0.02915 0.55154 D26 -3.13456 -0.00024 0.00215 -0.01589 -0.01387 3.13476 D27 0.01164 -0.00032 0.00307 -0.01940 -0.01646 -0.00482 D28 0.00571 0.00041 -0.00005 0.01921 0.01929 0.02500 D29 -3.13128 0.00033 0.00088 0.01570 0.01670 -3.11458 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.458844 0.001800 NO RMS Displacement 0.155544 0.001200 NO Predicted change in Energy=-2.228289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934793 1.625198 0.513699 2 1 0 -1.442036 0.659777 0.582444 3 1 0 -2.973101 1.459723 0.780453 4 6 0 -1.343035 2.573715 1.535880 5 6 0 -0.431871 3.508357 1.333444 6 1 0 -1.723017 2.430469 2.533669 7 1 0 -0.078187 4.114875 2.145546 8 1 0 -0.001333 3.708538 0.372022 9 6 0 -1.901998 2.104699 -0.957107 10 1 0 -2.579955 1.470026 -1.516706 11 1 0 -2.284809 3.117040 -1.012884 12 6 0 -0.530961 2.010515 -1.594800 13 6 0 -0.092860 0.943976 -2.238242 14 1 0 0.092195 2.883281 -1.531062 15 1 0 0.882802 0.913045 -2.684017 16 1 0 -0.694973 0.060014 -2.345574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086082 0.000000 3 H 1.084722 1.738759 0.000000 4 C 1.514832 2.140560 2.113944 0.000000 5 C 2.545004 3.114296 3.310672 1.320893 0.000000 6 H 2.184855 2.649826 2.361953 1.077260 2.066263 7 H 3.508333 4.030021 4.158586 2.084876 1.073530 8 H 2.845812 3.378586 3.749051 2.107736 1.072272 9 C 1.547342 2.160922 2.140647 2.597576 3.062377 10 H 2.136084 2.521467 2.330582 3.473669 4.110038 11 H 2.162997 3.048521 2.537026 2.770981 3.015255 12 C 2.562222 2.719364 3.450978 3.282958 3.290587 13 C 3.380823 3.139636 4.204082 4.296857 4.409980 14 H 3.142053 3.429977 4.094589 3.400272 2.978382 15 H 4.321041 4.017311 5.212427 5.051703 4.960243 16 H 3.487463 3.080764 4.113526 4.669514 5.049304 6 7 8 9 10 6 H 0.000000 7 H 2.386070 0.000000 8 H 3.044729 1.821099 0.000000 9 C 3.510510 4.122324 2.819825 0.000000 10 H 4.249980 5.163929 3.902246 1.084244 0.000000 11 H 3.655821 3.980017 2.735343 1.083739 1.747456 12 C 4.317594 4.315498 2.651825 1.515013 2.120520 13 C 5.257206 5.410399 3.803243 2.502312 2.642533 14 H 4.474603 3.881147 2.076421 2.216398 3.022893 15 H 6.026369 5.873661 4.235074 3.486742 3.696421 16 H 5.521136 6.082144 4.601977 2.750543 2.495659 11 12 13 14 15 11 H 0.000000 12 C 2.153836 0.000000 13 C 3.320896 1.320400 0.000000 14 H 2.444034 1.074293 2.072499 0.000000 15 H 4.205240 2.095128 1.073121 2.415822 0.000000 16 H 3.694462 2.096429 1.074918 3.042022 1.825261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615478 -1.070264 -0.273989 2 1 0 0.192755 -1.142509 -1.271816 3 1 0 0.955769 -2.066289 -0.011768 4 6 0 1.827464 -0.161848 -0.298150 5 6 0 1.886676 1.110151 0.052946 6 1 0 2.721920 -0.639240 -0.662205 7 1 0 2.807363 1.657333 -0.020504 8 1 0 1.040164 1.656944 0.419280 9 6 0 -0.504150 -0.682983 0.721358 10 1 0 -1.157539 -1.542633 0.819691 11 1 0 -0.068356 -0.493606 1.695375 12 6 0 -1.339118 0.496109 0.265467 13 6 0 -2.431502 0.381793 -0.467393 14 1 0 -1.020441 1.468579 0.592350 15 1 0 -3.003449 1.238538 -0.768147 16 1 0 -2.797276 -0.574862 -0.793690 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6045853 2.1163813 1.8236570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9417664749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685183152 A.U. after 12 cycles Convg = 0.6842D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882547 0.003429429 0.000475801 2 1 0.000954390 0.000417073 0.000081710 3 1 -0.001183757 -0.000144553 0.000960478 4 6 0.004901677 0.001684224 -0.000617815 5 6 -0.004979666 -0.003038253 0.001165343 6 1 0.001520449 0.000249320 0.000297433 7 1 0.000155675 0.000337230 -0.000242347 8 1 -0.001065635 0.000129767 0.002264275 9 6 0.001064422 -0.003868962 -0.001389275 10 1 -0.000578387 0.000146502 -0.000831587 11 1 0.001183731 0.000329552 0.000465662 12 6 0.000036085 -0.002243786 -0.005797637 13 6 -0.001326627 0.004572032 0.002994830 14 1 0.001044958 -0.001748059 0.000012522 15 1 0.000233618 -0.000191751 0.000330680 16 1 -0.000078387 -0.000059765 -0.000170073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797637 RMS 0.001968560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006529958 RMS 0.001787813 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.21D-03 DEPred=-2.23D-03 R= 9.92D-01 SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8550D+00 Trust test= 9.92D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00237 0.00367 0.01262 0.01391 Eigenvalues --- 0.02670 0.02681 0.02682 0.02687 0.03703 Eigenvalues --- 0.04234 0.05318 0.06077 0.09341 0.09806 Eigenvalues --- 0.12681 0.12974 0.14944 0.16000 0.16000 Eigenvalues --- 0.16027 0.16061 0.16834 0.20891 0.22003 Eigenvalues --- 0.22484 0.28130 0.28519 0.28913 0.36811 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37338 0.37791 0.53888 Eigenvalues --- 0.65878 1.44648 RFO step: Lambda=-2.70961348D-03 EMin= 1.12577310D-03 Quartic linear search produced a step of 0.25944. Iteration 1 RMS(Cart)= 0.19126126 RMS(Int)= 0.02304700 Iteration 2 RMS(Cart)= 0.04004014 RMS(Int)= 0.00079331 Iteration 3 RMS(Cart)= 0.00121467 RMS(Int)= 0.00007713 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00007713 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05240 0.00007 0.00087 0.00355 0.00442 2.05682 R2 2.04983 0.00139 0.00049 0.00594 0.00643 2.05626 R3 2.86262 0.00174 -0.00666 -0.01052 -0.01718 2.84543 R4 2.92405 0.00325 -0.00400 0.00276 -0.00124 2.92282 R5 2.49613 -0.00637 0.00303 -0.00896 -0.00593 2.49019 R6 2.03573 -0.00029 0.00089 0.00177 0.00267 2.03840 R7 2.02868 0.00006 0.00029 0.00108 0.00137 2.03005 R8 2.02630 -0.00243 0.00310 0.00025 0.00336 2.02966 R9 2.04892 0.00071 0.00117 0.00552 0.00669 2.05562 R10 2.04797 -0.00013 0.00027 0.00164 0.00191 2.04988 R11 2.86296 0.00100 -0.00418 -0.00752 -0.01170 2.85126 R12 2.49519 -0.00542 0.00165 -0.00999 -0.00833 2.48686 R13 2.03012 -0.00081 0.00168 0.00171 0.00340 2.03352 R14 2.02790 0.00008 0.00023 0.00098 0.00122 2.02912 R15 2.03130 0.00011 0.00079 0.00232 0.00311 2.03441 A1 1.85784 0.00102 -0.00933 -0.01302 -0.02230 1.83555 A2 1.91414 -0.00162 0.00775 -0.00084 0.00694 1.92109 A3 1.90287 -0.00305 0.00422 -0.01435 -0.01002 1.89285 A4 1.87917 -0.00311 0.00384 0.00111 0.00482 1.88399 A5 1.87687 -0.00010 0.00201 0.01787 0.01987 1.89674 A6 2.02538 0.00653 -0.00912 0.00800 -0.00113 2.02425 A7 2.22573 0.00365 -0.00332 0.01158 0.00811 2.23385 A8 1.98663 -0.00064 0.00005 -0.00410 -0.00420 1.98243 A9 2.07072 -0.00301 0.00327 -0.00704 -0.00391 2.06680 A10 2.10726 0.00028 0.00324 0.00930 0.01245 2.11970 A11 2.14896 0.00027 0.00309 0.00890 0.01190 2.16085 A12 2.02697 -0.00055 -0.00632 -0.01813 -0.02454 2.00243 A13 1.87124 0.00014 0.00225 0.01324 0.01555 1.88678 A14 1.90806 -0.00118 0.00357 -0.00442 -0.00081 1.90725 A15 1.98233 0.00250 -0.00811 -0.00704 -0.01509 1.96724 A16 1.87482 0.00047 -0.00641 -0.00801 -0.01444 1.86038 A17 1.88833 -0.00149 0.00305 0.00429 0.00740 1.89573 A18 1.93486 -0.00051 0.00539 0.00228 0.00765 1.94251 A19 2.15987 -0.00033 0.00509 0.01249 0.01729 2.17717 A20 2.03695 0.00178 -0.00621 -0.00561 -0.01210 2.02485 A21 2.08595 -0.00143 0.00101 -0.00555 -0.00483 2.08112 A22 2.12630 0.00001 0.00250 0.00641 0.00890 2.13520 A23 2.12592 0.00005 0.00346 0.00854 0.01200 2.13792 A24 2.03096 -0.00006 -0.00596 -0.01495 -0.02091 2.01005 D1 1.73307 0.00159 0.02722 0.25206 0.27925 2.01232 D2 -1.39249 0.00115 0.02710 0.21973 0.24679 -1.14570 D3 -2.53546 0.00025 0.02227 0.23681 0.25910 -2.27635 D4 0.62217 -0.00019 0.02215 0.20448 0.22664 0.84881 D5 -0.43220 0.00207 0.02184 0.26602 0.28788 -0.14433 D6 2.72542 0.00163 0.02172 0.23368 0.25541 2.98084 D7 1.23162 0.00045 0.04507 0.10413 0.14917 1.38078 D8 -3.02433 0.00047 0.04058 0.09959 0.14013 -2.88420 D9 -0.85341 0.00071 0.04460 0.09408 0.13868 -0.71474 D10 -0.77599 0.00085 0.05279 0.11730 0.17013 -0.60586 D11 1.25124 0.00087 0.04830 0.11275 0.16110 1.41234 D12 -2.86102 0.00111 0.05232 0.10724 0.15964 -2.70138 D13 -2.88048 0.00066 0.05227 0.09714 0.14936 -2.73112 D14 -0.85325 0.00068 0.04778 0.09259 0.14032 -0.71292 D15 1.31768 0.00092 0.05180 0.08708 0.13887 1.45655 D16 -3.12727 -0.00038 -0.00127 -0.02326 -0.02453 3.13138 D17 0.01094 0.00013 0.00085 0.00058 0.00143 0.01237 D18 -0.00239 0.00011 -0.00117 0.01048 0.00930 0.00691 D19 3.13582 0.00061 0.00095 0.03432 0.03527 -3.11209 D20 1.56776 -0.00001 -0.00214 0.04721 0.04509 1.61285 D21 -1.60484 0.00076 -0.01053 0.09734 0.08682 -1.51801 D22 -0.50750 -0.00071 -0.00209 0.03204 0.02998 -0.47751 D23 2.60309 0.00006 -0.01047 0.08217 0.07172 2.67481 D24 -2.55905 -0.00010 0.00082 0.03788 0.03867 -2.52038 D25 0.55154 0.00067 -0.00756 0.08801 0.08041 0.63194 D26 3.13476 0.00080 -0.00360 0.03932 0.03573 -3.11270 D27 -0.00482 0.00055 -0.00427 0.03119 0.02692 0.02210 D28 0.02500 -0.00004 0.00500 -0.01215 -0.00716 0.01784 D29 -3.11458 -0.00029 0.00433 -0.02029 -0.01596 -3.13054 Item Value Threshold Converged? Maximum Force 0.006530 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.747023 0.001800 NO RMS Displacement 0.221845 0.001200 NO Predicted change in Energy=-2.355457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860876 1.630065 0.506257 2 1 0 -1.364443 0.662360 0.548247 3 1 0 -2.900136 1.428074 0.757556 4 6 0 -1.298115 2.545705 1.560842 5 6 0 -0.625132 3.665342 1.387696 6 1 0 -1.502717 2.220353 2.568720 7 1 0 -0.277840 4.245376 2.222544 8 1 0 -0.396640 4.082428 0.424675 9 6 0 -1.795396 2.151153 -0.948536 10 1 0 -2.565616 1.643024 -1.524597 11 1 0 -2.044122 3.206914 -0.962318 12 6 0 -0.458750 1.894484 -1.599726 13 6 0 -0.166850 0.832189 -2.319553 14 1 0 0.295690 2.645137 -1.440624 15 1 0 0.806858 0.676093 -2.744404 16 1 0 -0.883846 0.054551 -2.520016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088422 0.000000 3 H 1.088124 1.728723 0.000000 4 C 1.505738 2.139331 2.112070 0.000000 5 C 2.538967 3.204552 3.252397 1.317753 0.000000 6 H 2.174965 2.555147 2.420909 1.078673 2.062273 7 H 3.505923 4.101461 4.118230 2.089903 1.074254 8 H 2.857398 3.556511 3.663863 2.113067 1.074048 9 C 1.546687 2.154665 2.157323 2.588424 3.019978 10 H 2.149696 2.588667 2.316533 3.455622 4.041868 11 H 2.162578 3.036201 2.618205 2.712943 2.783209 12 C 2.543823 2.636701 3.425592 3.334338 3.476825 13 C 3.389916 3.112450 4.158669 4.390144 4.688334 14 H 3.077579 3.262369 4.065285 3.399838 3.144539 15 H 4.312037 3.944145 5.154706 5.144074 5.297212 16 H 3.548967 3.164592 4.085887 4.799049 5.326816 6 7 8 9 10 6 H 0.000000 7 H 2.391837 0.000000 8 H 3.047567 1.809144 0.000000 9 C 3.530091 4.092004 2.751735 0.000000 10 H 4.268291 5.103648 3.801948 1.087787 0.000000 11 H 3.706029 3.787018 2.324751 1.084751 1.741799 12 C 4.309524 4.491010 2.981468 1.508823 2.123148 13 C 5.254213 5.682676 4.260005 2.504299 2.653956 14 H 4.414697 4.038379 2.454478 2.204271 3.032879 15 H 5.995679 6.211837 4.805682 3.488934 3.714359 16 H 5.564975 6.357841 5.013219 2.774205 2.518424 11 12 13 14 15 11 H 0.000000 12 C 2.154567 0.000000 13 C 3.317461 1.315990 0.000000 14 H 2.453383 1.076091 2.067182 0.000000 15 H 4.208202 2.096790 1.073765 2.416251 0.000000 16 H 3.702709 2.100714 1.076564 3.044262 1.815253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566704 -1.051632 -0.178957 2 1 0 0.084311 -1.237257 -1.136820 3 1 0 0.860786 -2.033366 0.186728 4 6 0 1.817388 -0.237480 -0.379440 5 6 0 2.067455 0.983713 0.047910 6 1 0 2.585228 -0.755064 -0.932668 7 1 0 3.007353 1.465083 -0.149316 8 1 0 1.376823 1.567053 0.627841 9 6 0 -0.481557 -0.455877 0.789787 10 1 0 -1.094554 -1.271216 1.167593 11 1 0 0.026090 -0.027006 1.647138 12 6 0 -1.382022 0.555172 0.123837 13 6 0 -2.542351 0.275766 -0.430598 14 1 0 -1.021593 1.568954 0.106243 15 1 0 -3.140879 1.022470 -0.917597 16 1 0 -2.957266 -0.717623 -0.434373 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3158973 1.9633647 1.7617781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2371500270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686889586 A.U. after 13 cycles Convg = 0.4165D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003912272 -0.003445907 -0.002462490 2 1 0.001487768 0.002412252 0.001195709 3 1 -0.000304510 0.002520557 0.000225758 4 6 0.002764534 0.001583758 0.004389597 5 6 -0.001205438 0.001844364 -0.000600352 6 1 0.002202242 0.000079736 -0.000567072 7 1 -0.000651334 -0.001488510 0.000710743 8 1 -0.000482617 -0.002812151 -0.000308861 9 6 -0.006588458 -0.003821615 -0.004022322 10 1 0.001559799 -0.000097739 0.001289268 11 1 0.001566746 -0.000543203 -0.000612972 12 6 0.004247942 0.005072402 -0.000341234 13 6 -0.000927480 -0.003142148 -0.001214958 14 1 0.000824453 -0.001569683 0.000790782 15 1 0.000302782 0.001786009 0.000603430 16 1 -0.000884156 0.001621878 0.000924975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006588458 RMS 0.002280357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003255667 RMS 0.001379617 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-03 DEPred=-2.36D-03 R= 7.24D-01 SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4014D+00 Trust test= 7.24D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00284 0.00477 0.01274 0.01399 Eigenvalues --- 0.02672 0.02682 0.02686 0.02822 0.03589 Eigenvalues --- 0.03992 0.05308 0.05924 0.09209 0.09792 Eigenvalues --- 0.12873 0.13335 0.15598 0.16000 0.16001 Eigenvalues --- 0.16049 0.16071 0.16266 0.21063 0.21994 Eigenvalues --- 0.22315 0.28171 0.28560 0.28634 0.36873 Eigenvalues --- 0.37100 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37276 0.37581 0.53966 Eigenvalues --- 0.63797 1.38133 RFO step: Lambda=-1.35198748D-03 EMin= 2.05507135D-03 Quartic linear search produced a step of -0.03892. Iteration 1 RMS(Cart)= 0.06865440 RMS(Int)= 0.00208972 Iteration 2 RMS(Cart)= 0.00276673 RMS(Int)= 0.00006383 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 -0.00142 -0.00017 -0.00033 -0.00051 2.05631 R2 2.05626 -0.00012 -0.00025 0.00243 0.00218 2.05843 R3 2.84543 0.00304 0.00067 0.00625 0.00692 2.85235 R4 2.92282 0.00220 0.00005 0.01080 0.01085 2.93366 R5 2.49019 -0.00326 0.00023 -0.00858 -0.00835 2.48184 R6 2.03840 -0.00097 -0.00010 -0.00058 -0.00069 2.03771 R7 2.03005 -0.00046 -0.00005 -0.00020 -0.00025 2.02980 R8 2.02966 -0.00092 -0.00013 -0.00381 -0.00394 2.02572 R9 2.05562 -0.00174 -0.00026 -0.00093 -0.00119 2.05443 R10 2.04988 -0.00088 -0.00007 0.00001 -0.00006 2.04982 R11 2.85126 0.00219 0.00046 0.00073 0.00119 2.85245 R12 2.48686 -0.00072 0.00032 -0.00519 -0.00487 2.48199 R13 2.03352 -0.00040 -0.00013 -0.00048 -0.00061 2.03291 R14 2.02912 -0.00022 -0.00005 0.00014 0.00009 2.02921 R15 2.03441 -0.00075 -0.00012 -0.00035 -0.00047 2.03394 A1 1.83555 0.00135 0.00087 0.00680 0.00758 1.84312 A2 1.92109 -0.00237 -0.00027 -0.02299 -0.02323 1.89785 A3 1.89285 0.00043 0.00039 -0.00549 -0.00494 1.88791 A4 1.88399 -0.00011 -0.00019 -0.00674 -0.00708 1.87690 A5 1.89674 0.00000 -0.00077 0.00035 -0.00046 1.89628 A6 2.02425 0.00079 0.00004 0.02674 0.02681 2.05106 A7 2.23385 -0.00280 -0.00032 0.01258 0.01209 2.24594 A8 1.98243 0.00235 0.00016 -0.00461 -0.00463 1.97780 A9 2.06680 0.00045 0.00015 -0.00749 -0.00751 2.05929 A10 2.11970 -0.00060 -0.00048 -0.00086 -0.00149 2.11821 A11 2.16085 -0.00224 -0.00046 -0.00223 -0.00284 2.15802 A12 2.00243 0.00285 0.00095 0.00367 0.00448 2.00691 A13 1.88678 0.00041 -0.00060 0.00397 0.00329 1.89007 A14 1.90725 0.00055 0.00003 -0.00386 -0.00380 1.90345 A15 1.96724 -0.00091 0.00059 0.00901 0.00955 1.97679 A16 1.86038 0.00038 0.00056 0.00037 0.00096 1.86134 A17 1.89573 0.00113 -0.00029 0.00623 0.00587 1.90159 A18 1.94251 -0.00143 -0.00030 -0.01552 -0.01580 1.92671 A19 2.17717 -0.00290 -0.00067 -0.00349 -0.00416 2.17301 A20 2.02485 0.00239 0.00047 0.00428 0.00476 2.02961 A21 2.08112 0.00050 0.00019 -0.00082 -0.00063 2.08049 A22 2.13520 -0.00125 -0.00035 -0.00221 -0.00258 2.13262 A23 2.13792 -0.00131 -0.00047 -0.00165 -0.00214 2.13578 A24 2.01005 0.00256 0.00081 0.00393 0.00472 2.01476 D1 2.01232 -0.00010 -0.01087 0.08566 0.07467 2.08699 D2 -1.14570 0.00036 -0.00960 0.12065 0.11095 -1.03475 D3 -2.27635 0.00021 -0.01008 0.07807 0.06803 -2.20832 D4 0.84881 0.00067 -0.00882 0.11307 0.10432 0.95313 D5 -0.14433 0.00068 -0.01120 0.09170 0.08053 -0.06379 D6 2.98084 0.00114 -0.00994 0.12669 0.11682 3.09766 D7 1.38078 0.00084 -0.00580 -0.00592 -0.01172 1.36906 D8 -2.88420 0.00181 -0.00545 -0.00536 -0.01083 -2.89503 D9 -0.71474 -0.00028 -0.00540 -0.02196 -0.02738 -0.74212 D10 -0.60586 -0.00097 -0.00662 -0.01125 -0.01783 -0.62368 D11 1.41234 0.00000 -0.00627 -0.01069 -0.01693 1.39541 D12 -2.70138 -0.00209 -0.00621 -0.02729 -0.03348 -2.73486 D13 -2.73112 -0.00138 -0.00581 -0.02137 -0.02719 -2.75831 D14 -0.71292 -0.00042 -0.00546 -0.02081 -0.02629 -0.73922 D15 1.45655 -0.00251 -0.00540 -0.03741 -0.04285 1.41370 D16 3.13138 0.00040 0.00095 0.02265 0.02358 -3.12822 D17 0.01237 -0.00061 -0.00006 -0.00990 -0.00998 0.00239 D18 0.00691 -0.00009 -0.00036 -0.01385 -0.01419 -0.00728 D19 -3.11209 -0.00110 -0.00137 -0.04640 -0.04775 3.12334 D20 1.61285 0.00109 -0.00175 0.13434 0.13261 1.74546 D21 -1.51801 0.00147 -0.00338 0.13812 0.13477 -1.38324 D22 -0.47751 0.00038 -0.00117 0.11951 0.11832 -0.35920 D23 2.67481 0.00075 -0.00279 0.12329 0.12048 2.79529 D24 -2.52038 0.00006 -0.00150 0.12422 0.12272 -2.39766 D25 0.63194 0.00043 -0.00313 0.12800 0.12488 0.75682 D26 -3.11270 -0.00004 -0.00139 -0.00366 -0.00506 -3.11775 D27 0.02210 0.00041 -0.00105 0.00972 0.00867 0.03077 D28 0.01784 -0.00042 0.00028 -0.00753 -0.00724 0.01060 D29 -3.13054 0.00004 0.00062 0.00586 0.00648 -3.12406 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.261980 0.001800 NO RMS Displacement 0.068430 0.001200 NO Predicted change in Energy=-7.759165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870719 1.651747 0.523578 2 1 0 -1.386625 0.680698 0.606014 3 1 0 -2.916506 1.480088 0.775344 4 6 0 -1.295174 2.571163 1.573201 5 6 0 -0.657625 3.707514 1.408629 6 1 0 -1.428752 2.206955 2.579312 7 1 0 -0.284062 4.265478 2.247000 8 1 0 -0.460223 4.144321 0.449807 9 6 0 -1.785468 2.111031 -0.956902 10 1 0 -2.548094 1.581824 -1.522808 11 1 0 -2.031237 3.165931 -1.015228 12 6 0 -0.438388 1.849279 -1.585633 13 6 0 -0.170167 0.833971 -2.374470 14 1 0 0.342725 2.549576 -1.347462 15 1 0 0.808691 0.671484 -2.784967 16 1 0 -0.916307 0.112188 -2.658650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088154 0.000000 3 H 1.089276 1.734426 0.000000 4 C 1.509399 2.125481 2.110862 0.000000 5 C 2.545799 3.215159 3.234969 1.313335 0.000000 6 H 2.174772 2.495023 2.448683 1.078309 2.053488 7 H 3.509880 4.093792 4.105354 2.084960 1.074122 8 H 2.864938 3.588775 3.638329 2.105703 1.071965 9 C 1.552428 2.155838 2.162872 2.617925 3.068636 10 H 2.156715 2.587067 2.329716 3.483370 4.084820 11 H 2.164819 3.036500 2.613793 2.755994 2.838170 12 C 2.557218 2.658581 3.442613 3.351631 3.530823 13 C 3.458225 3.222817 4.228614 4.457307 4.775637 14 H 3.034176 3.209272 4.033943 3.348649 3.152389 15 H 4.368824 4.039586 5.216009 5.198910 5.380875 16 H 3.661655 3.347004 4.202887 4.909039 5.434708 6 7 8 9 10 6 H 0.000000 7 H 2.378711 0.000000 8 H 3.037471 1.809866 0.000000 9 C 3.555455 4.142566 2.805241 0.000000 10 H 4.297802 5.151630 3.849261 1.087156 0.000000 11 H 3.768732 3.860539 2.360437 1.084720 1.741887 12 C 4.295989 4.533312 3.067689 1.509450 2.127519 13 C 5.292361 5.757274 4.361089 2.499916 2.634226 14 H 4.321467 4.032039 2.533400 2.207728 3.053543 15 H 6.011598 6.279459 4.912689 3.484793 3.699969 16 H 5.664530 6.458712 5.111616 2.765278 2.472387 11 12 13 14 15 11 H 0.000000 12 C 2.143852 0.000000 13 C 3.278590 1.313414 0.000000 14 H 2.475069 1.075769 2.064244 0.000000 15 H 4.173659 2.093039 1.073813 2.410555 0.000000 16 H 3.642698 2.096963 1.076314 3.040598 1.817797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589069 -1.048230 -0.182689 2 1 0 0.139743 -1.238127 -1.155378 3 1 0 0.896296 -2.023224 0.193504 4 6 0 1.837155 -0.222152 -0.378039 5 6 0 2.112707 0.972634 0.092498 6 1 0 2.571557 -0.700352 -1.006314 7 1 0 3.042442 1.461288 -0.132332 8 1 0 1.442814 1.536409 0.710971 9 6 0 -0.509070 -0.477940 0.754803 10 1 0 -1.125685 -1.304045 1.100118 11 1 0 -0.037994 -0.052869 1.634586 12 6 0 -1.392266 0.546243 0.084389 13 6 0 -2.589792 0.296953 -0.393986 14 1 0 -0.986889 1.538565 -0.006420 15 1 0 -3.178312 1.049876 -0.883705 16 1 0 -3.050793 -0.672576 -0.316888 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4766856 1.9102271 1.7148754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3934991431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687689604 A.U. after 11 cycles Convg = 0.3893D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002459037 -0.004126615 -0.002487403 2 1 0.000171902 0.001208509 0.000393870 3 1 0.000536038 0.001691370 -0.000739196 4 6 0.002297788 -0.003655839 0.002946072 5 6 0.002626314 0.004425404 -0.001750372 6 1 -0.000526071 0.000228686 -0.000528728 7 1 -0.000947315 -0.000845378 0.000480531 8 1 -0.001316340 -0.000839410 -0.001895355 9 6 -0.004333979 0.001051575 -0.000094654 10 1 0.001686472 -0.000476570 0.001530733 11 1 0.000308056 0.000233156 -0.000279872 12 6 0.002101853 0.004643909 0.003458714 13 6 -0.000192838 -0.004726798 -0.004254053 14 1 0.000174350 -0.000922212 0.001425026 15 1 0.000204819 0.001150051 0.000556325 16 1 -0.000332010 0.000960164 0.001238361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726798 RMS 0.002096964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007125181 RMS 0.001780961 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.00D-04 DEPred=-7.76D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.4000D+00 1.2007D+00 Trust test= 1.03D+00 RLast= 4.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00294 0.00466 0.01319 0.01458 Eigenvalues --- 0.02673 0.02678 0.02682 0.02931 0.03561 Eigenvalues --- 0.04553 0.05316 0.05504 0.09327 0.10013 Eigenvalues --- 0.12118 0.12988 0.14051 0.15985 0.16000 Eigenvalues --- 0.16009 0.16065 0.16368 0.20630 0.21894 Eigenvalues --- 0.22110 0.27810 0.28468 0.28890 0.36724 Eigenvalues --- 0.36962 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37278 0.37635 0.53826 Eigenvalues --- 0.64082 1.52838 RFO step: Lambda=-6.62465820D-04 EMin= 1.82741011D-03 Quartic linear search produced a step of 0.21277. Iteration 1 RMS(Cart)= 0.07211254 RMS(Int)= 0.00236678 Iteration 2 RMS(Cart)= 0.00348288 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00003798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 -0.00097 -0.00011 -0.00211 -0.00221 2.05410 R2 2.05843 -0.00095 0.00046 -0.00188 -0.00142 2.05701 R3 2.85235 -0.00012 0.00147 0.00644 0.00791 2.86026 R4 2.93366 -0.00287 0.00231 -0.00296 -0.00065 2.93301 R5 2.48184 0.00294 -0.00178 0.00131 -0.00047 2.48137 R6 2.03771 -0.00051 -0.00015 -0.00148 -0.00162 2.03609 R7 2.02980 -0.00039 -0.00005 -0.00103 -0.00109 2.02871 R8 2.02572 0.00111 -0.00084 -0.00093 -0.00177 2.02395 R9 2.05443 -0.00175 -0.00025 -0.00518 -0.00543 2.04899 R10 2.04982 0.00017 -0.00001 0.00171 0.00170 2.05153 R11 2.85245 0.00054 0.00025 0.00285 0.00310 2.85555 R12 2.48199 0.00343 -0.00104 0.00372 0.00269 2.48468 R13 2.03291 -0.00016 -0.00013 -0.00193 -0.00206 2.03085 R14 2.02921 -0.00020 0.00002 -0.00047 -0.00045 2.02876 R15 2.03394 -0.00074 -0.00010 -0.00241 -0.00251 2.03143 A1 1.84312 -0.00022 0.00161 0.01150 0.01311 1.85623 A2 1.89785 0.00125 -0.00494 -0.00361 -0.00859 1.88927 A3 1.88791 0.00240 -0.00105 0.01076 0.00976 1.89768 A4 1.87690 0.00278 -0.00151 -0.00627 -0.00783 1.86907 A5 1.89628 0.00151 -0.00010 -0.01110 -0.01120 1.88508 A6 2.05106 -0.00713 0.00571 0.00004 0.00573 2.05679 A7 2.24594 -0.00573 0.00257 -0.00331 -0.00088 2.24506 A8 1.97780 0.00261 -0.00098 -0.00177 -0.00290 1.97490 A9 2.05929 0.00313 -0.00160 0.00566 0.00391 2.06320 A10 2.11821 -0.00024 -0.00032 -0.00584 -0.00621 2.11201 A11 2.15802 -0.00200 -0.00060 -0.00964 -0.01030 2.14772 A12 2.00691 0.00225 0.00095 0.01565 0.01655 2.02346 A13 1.89007 0.00092 0.00070 -0.01157 -0.01088 1.87919 A14 1.90345 0.00124 -0.00081 0.00679 0.00599 1.90944 A15 1.97679 -0.00421 0.00203 0.00251 0.00452 1.98131 A16 1.86134 -0.00004 0.00020 0.00827 0.00850 1.86984 A17 1.90159 0.00178 0.00125 -0.00629 -0.00507 1.89653 A18 1.92671 0.00057 -0.00336 0.00039 -0.00299 1.92371 A19 2.17301 -0.00150 -0.00088 -0.00905 -0.00995 2.16306 A20 2.02961 0.00052 0.00101 0.00571 0.00671 2.03632 A21 2.08049 0.00098 -0.00013 0.00345 0.00331 2.08380 A22 2.13262 -0.00079 -0.00055 -0.00574 -0.00630 2.12632 A23 2.13578 -0.00100 -0.00045 -0.00784 -0.00830 2.12748 A24 2.01476 0.00179 0.00100 0.01361 0.01461 2.02937 D1 2.08699 -0.00030 0.01589 0.05360 0.06942 2.15641 D2 -1.03475 -0.00096 0.02361 0.01784 0.04142 -0.99333 D3 -2.20832 0.00149 0.01447 0.06202 0.07649 -2.13183 D4 0.95313 0.00083 0.02220 0.02625 0.04849 1.00162 D5 -0.06379 0.00072 0.01713 0.04207 0.05921 -0.00458 D6 3.09766 0.00006 0.02486 0.00631 0.03121 3.12887 D7 1.36906 0.00030 -0.00249 -0.00032 -0.00283 1.36623 D8 -2.89503 0.00141 -0.00230 0.00683 0.00448 -2.89055 D9 -0.74212 0.00012 -0.00583 0.01411 0.00826 -0.73385 D10 -0.62368 -0.00146 -0.00379 -0.01370 -0.01746 -0.64114 D11 1.39541 -0.00036 -0.00360 -0.00655 -0.01015 1.38527 D12 -2.73486 -0.00164 -0.00712 0.00074 -0.00637 -2.74123 D13 -2.75831 -0.00126 -0.00579 0.00390 -0.00187 -2.76018 D14 -0.73922 -0.00015 -0.00559 0.01105 0.00544 -0.73377 D15 1.41370 -0.00144 -0.00912 0.01833 0.00922 1.42292 D16 -3.12822 -0.00070 0.00502 -0.03101 -0.02603 3.12894 D17 0.00239 0.00019 -0.00212 -0.01115 -0.01330 -0.01091 D18 -0.00728 -0.00002 -0.00302 0.00610 0.00312 -0.00416 D19 3.12334 0.00087 -0.01016 0.02597 0.01584 3.13918 D20 1.74546 0.00066 0.02822 0.09197 0.12020 1.86565 D21 -1.38324 0.00098 0.02868 0.08241 0.11109 -1.27215 D22 -0.35920 0.00100 0.02517 0.10943 0.13460 -0.22459 D23 2.79529 0.00131 0.02563 0.09987 0.12550 2.92079 D24 -2.39766 -0.00032 0.02611 0.10290 0.12901 -2.26865 D25 0.75682 -0.00001 0.02657 0.09334 0.11991 0.87673 D26 -3.11775 0.00003 -0.00108 -0.01287 -0.01394 -3.13170 D27 0.03077 -0.00015 0.00184 -0.01848 -0.01664 0.01414 D28 0.01060 -0.00029 -0.00154 -0.00304 -0.00459 0.00601 D29 -3.12406 -0.00048 0.00138 -0.00866 -0.00728 -3.13134 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.236191 0.001800 NO RMS Displacement 0.071484 0.001200 NO Predicted change in Energy=-3.855733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854909 1.653705 0.541161 2 1 0 -1.379906 0.682731 0.655661 3 1 0 -2.907493 1.509867 0.778360 4 6 0 -1.286169 2.586058 1.589110 5 6 0 -0.694149 3.745847 1.419999 6 1 0 -1.408377 2.218344 2.594471 7 1 0 -0.344059 4.315750 2.259731 8 1 0 -0.530428 4.183135 0.456111 9 6 0 -1.752939 2.086120 -0.945976 10 1 0 -2.512680 1.545047 -1.498876 11 1 0 -1.987008 3.142777 -1.031181 12 6 0 -0.405753 1.797879 -1.566790 13 6 0 -0.190035 0.838797 -2.439956 14 1 0 0.411246 2.424589 -1.259080 15 1 0 0.784139 0.658037 -2.853327 16 1 0 -0.979412 0.194565 -2.782654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086982 0.000000 3 H 1.088525 1.741475 0.000000 4 C 1.513587 2.121973 2.108126 0.000000 5 C 2.548878 3.230659 3.210950 1.313087 0.000000 6 H 2.175843 2.473439 2.459176 1.077450 2.054938 7 H 3.510362 4.104248 4.079048 2.080659 1.073547 8 H 2.856484 3.607529 3.591746 2.098925 1.071030 9 C 1.552082 2.161920 2.153694 2.625733 3.077917 10 H 2.146210 2.582402 2.311475 3.481909 4.082941 11 H 2.169573 3.043984 2.605403 2.768941 2.836100 12 C 2.562089 2.670547 3.441131 3.369876 3.577522 13 C 3.510405 3.320090 4.265264 4.526346 4.858429 14 H 2.995094 3.147782 4.000238 3.319560 3.185135 15 H 4.413443 4.122705 5.248134 5.266754 5.475512 16 H 3.734076 3.495813 4.257738 4.992560 5.509562 6 7 8 9 10 6 H 0.000000 7 H 2.375697 0.000000 8 H 3.033773 1.818066 0.000000 9 C 3.559631 4.151235 2.803187 0.000000 10 H 4.292820 5.148480 3.835467 1.084281 0.000000 11 H 3.786125 3.860732 2.327232 1.085620 1.745798 12 C 4.300946 4.581020 3.130035 1.511093 2.123130 13 C 5.360314 5.848076 4.437079 2.496089 2.603671 14 H 4.266547 4.065588 2.630801 2.212756 3.062751 15 H 6.076198 6.387101 5.010667 3.480542 3.672920 16 H 5.761351 6.543201 5.157507 2.747673 2.413047 11 12 13 14 15 11 H 0.000000 12 C 2.143827 0.000000 13 C 3.243776 1.314836 0.000000 14 H 2.513832 1.074680 2.066578 0.000000 15 H 4.144080 2.090517 1.073575 2.408605 0.000000 16 H 3.574193 2.092373 1.074985 3.037797 1.824805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601851 -1.042709 -0.179019 2 1 0 0.179460 -1.260756 -1.156552 3 1 0 0.910182 -1.998129 0.241682 4 6 0 1.855856 -0.218725 -0.377683 5 6 0 2.147802 0.962095 0.116916 6 1 0 2.584175 -0.701015 -1.008433 7 1 0 3.087890 1.434290 -0.097018 8 1 0 1.481127 1.511300 0.750181 9 6 0 -0.514277 -0.457373 0.726849 10 1 0 -1.125435 -1.283912 1.071790 11 1 0 -0.065170 -0.003476 1.604831 12 6 0 -1.403371 0.539569 0.020434 13 6 0 -2.641735 0.289547 -0.343895 14 1 0 -0.976062 1.503007 -0.189643 15 1 0 -3.240867 1.020842 -0.852631 16 1 0 -3.112059 -0.656579 -0.145820 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7488939 1.8636599 1.6776192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8851627982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688113541 A.U. after 12 cycles Convg = 0.2501D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000904027 -0.000605522 -0.000407745 2 1 -0.000735288 0.000098993 -0.000805869 3 1 0.000480581 -0.000040929 0.000161348 4 6 -0.000133051 -0.003743556 0.000859315 5 6 0.001168979 0.002672967 -0.001381450 6 1 0.000097595 -0.000155114 0.000037237 7 1 0.000172174 0.000028286 -0.000266331 8 1 -0.000075404 0.000487171 -0.001781541 9 6 -0.000549791 0.001081996 0.001387795 10 1 0.000131967 -0.000037420 -0.000408224 11 1 -0.000234610 -0.000467610 0.000118472 12 6 -0.000151932 0.002358813 0.002375154 13 6 0.000501424 -0.001520967 -0.001761194 14 1 0.000241770 -0.000039493 0.001777553 15 1 -0.000110844 -0.000093754 0.000094746 16 1 0.000100459 -0.000023860 0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743556 RMS 0.001076061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009178965 RMS 0.001995354 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.24D-04 DEPred=-3.86D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.4000D+00 1.0179D+00 Trust test= 1.10D+00 RLast= 3.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00292 0.00438 0.01332 0.01516 Eigenvalues --- 0.02660 0.02679 0.02710 0.02947 0.03563 Eigenvalues --- 0.04960 0.05363 0.05436 0.09358 0.10080 Eigenvalues --- 0.12971 0.13096 0.13887 0.15987 0.16002 Eigenvalues --- 0.16011 0.16095 0.16328 0.20726 0.22080 Eigenvalues --- 0.22166 0.27657 0.28493 0.28859 0.36718 Eigenvalues --- 0.36923 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37252 0.37303 0.37700 0.53934 Eigenvalues --- 0.64204 1.27415 RFO step: Lambda=-3.45287278D-04 EMin= 1.68470186D-03 Quartic linear search produced a step of 0.22013. Iteration 1 RMS(Cart)= 0.04147049 RMS(Int)= 0.00098581 Iteration 2 RMS(Cart)= 0.00135449 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 -0.00049 -0.00049 -0.00043 -0.00092 2.05318 R2 2.05701 -0.00042 -0.00031 0.00008 -0.00024 2.05678 R3 2.86026 -0.00173 0.00174 0.00097 0.00271 2.86297 R4 2.93301 -0.00309 -0.00014 -0.00349 -0.00363 2.92938 R5 2.48137 0.00383 -0.00010 0.00252 0.00241 2.48379 R6 2.03609 0.00008 -0.00036 0.00035 0.00000 2.03608 R7 2.02871 -0.00014 -0.00024 -0.00024 -0.00048 2.02823 R8 2.02395 0.00179 -0.00039 0.00010 -0.00029 2.02366 R9 2.04899 0.00013 -0.00120 0.00048 -0.00071 2.04828 R10 2.05153 -0.00041 0.00037 0.00069 0.00106 2.05259 R11 2.85555 -0.00063 0.00068 -0.00234 -0.00166 2.85389 R12 2.48468 0.00238 0.00059 0.00097 0.00156 2.48624 R13 2.03085 0.00067 -0.00045 0.00007 -0.00039 2.03047 R14 2.02876 -0.00012 -0.00010 -0.00018 -0.00028 2.02849 R15 2.03143 -0.00006 -0.00055 -0.00047 -0.00102 2.03041 A1 1.85623 -0.00123 0.00288 -0.00322 -0.00033 1.85590 A2 1.88927 0.00305 -0.00189 0.00732 0.00542 1.89469 A3 1.89768 0.00177 0.00215 -0.00202 0.00013 1.89780 A4 1.86907 0.00318 -0.00172 -0.00184 -0.00357 1.86550 A5 1.88508 0.00301 -0.00246 0.00133 -0.00114 1.88394 A6 2.05679 -0.00918 0.00126 -0.00187 -0.00062 2.05617 A7 2.24506 -0.00577 -0.00019 0.00115 0.00092 2.24598 A8 1.97490 0.00282 -0.00064 -0.00362 -0.00429 1.97061 A9 2.06320 0.00295 0.00086 0.00255 0.00338 2.06659 A10 2.11201 0.00061 -0.00137 -0.00016 -0.00154 2.11047 A11 2.14772 -0.00073 -0.00227 -0.00038 -0.00266 2.14506 A12 2.02346 0.00012 0.00364 0.00056 0.00419 2.02765 A13 1.87919 0.00235 -0.00240 0.00291 0.00052 1.87970 A14 1.90944 0.00095 0.00132 -0.00136 -0.00005 1.90939 A15 1.98131 -0.00555 0.00099 0.00078 0.00177 1.98308 A16 1.86984 -0.00079 0.00187 -0.00057 0.00130 1.87115 A17 1.89653 0.00196 -0.00112 -0.00357 -0.00468 1.89184 A18 1.92371 0.00133 -0.00066 0.00173 0.00107 1.92478 A19 2.16306 0.00084 -0.00219 0.00305 0.00085 2.16391 A20 2.03632 -0.00134 0.00148 -0.00489 -0.00342 2.03290 A21 2.08380 0.00050 0.00073 0.00180 0.00252 2.08632 A22 2.12632 0.00003 -0.00139 -0.00002 -0.00141 2.12491 A23 2.12748 0.00006 -0.00183 -0.00060 -0.00244 2.12504 A24 2.02937 -0.00009 0.00322 0.00065 0.00386 2.03323 D1 2.15641 -0.00105 0.01528 0.01806 0.03334 2.18975 D2 -0.99333 -0.00100 0.00912 0.02922 0.03834 -0.95499 D3 -2.13183 0.00060 0.01684 0.01697 0.03380 -2.09803 D4 1.00162 0.00065 0.01067 0.02813 0.03880 1.04041 D5 -0.00458 0.00083 0.01303 0.01594 0.02898 0.02439 D6 3.12887 0.00088 0.00687 0.02710 0.03397 -3.12034 D7 1.36623 0.00010 -0.00062 -0.02576 -0.02639 1.33984 D8 -2.89055 0.00096 0.00099 -0.02556 -0.02458 -2.91513 D9 -0.73385 -0.00053 0.00182 -0.02378 -0.02197 -0.75582 D10 -0.64114 -0.00095 -0.00384 -0.02163 -0.02547 -0.66661 D11 1.38527 -0.00009 -0.00223 -0.02143 -0.02367 1.36160 D12 -2.74123 -0.00158 -0.00140 -0.01965 -0.02105 -2.76227 D13 -2.76018 -0.00118 -0.00041 -0.01895 -0.01936 -2.77954 D14 -0.73377 -0.00032 0.00120 -0.01875 -0.01756 -0.75133 D15 1.42292 -0.00181 0.00203 -0.01697 -0.01494 1.40798 D16 3.12894 0.00016 -0.00573 0.01001 0.00428 3.13322 D17 -0.01091 0.00018 -0.00293 0.00344 0.00051 -0.01040 D18 -0.00416 0.00011 0.00069 -0.00161 -0.00092 -0.00508 D19 3.13918 0.00013 0.00349 -0.00818 -0.00469 3.13449 D20 1.86565 0.00105 0.02646 0.05389 0.08036 1.94601 D21 -1.27215 0.00154 0.02445 0.06369 0.08814 -1.18401 D22 -0.22459 0.00026 0.02963 0.05219 0.08183 -0.14277 D23 2.92079 0.00075 0.02763 0.06199 0.08961 3.01040 D24 -2.26865 -0.00070 0.02840 0.05399 0.08239 -2.18626 D25 0.87673 -0.00021 0.02640 0.06379 0.09018 0.96691 D26 -3.13170 0.00035 -0.00307 0.00706 0.00399 -3.12770 D27 0.01414 0.00022 -0.00366 -0.00011 -0.00377 0.01037 D28 0.00601 -0.00016 -0.00101 -0.00301 -0.00403 0.00198 D29 -3.13134 -0.00028 -0.00160 -0.01018 -0.01179 3.14005 Item Value Threshold Converged? Maximum Force 0.009179 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.150829 0.001800 NO RMS Displacement 0.041432 0.001200 NO Predicted change in Energy=-1.959951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859364 1.654649 0.553682 2 1 0 -1.402540 0.677201 0.681650 3 1 0 -2.914718 1.532662 0.790246 4 6 0 -1.281929 2.596238 1.590633 5 6 0 -0.701686 3.761614 1.409606 6 1 0 -1.383250 2.224908 2.596984 7 1 0 -0.340958 4.333512 2.243130 8 1 0 -0.557757 4.195619 0.441258 9 6 0 -1.748464 2.064779 -0.937122 10 1 0 -2.499470 1.510491 -1.488123 11 1 0 -1.987543 3.119322 -1.039948 12 6 0 -0.397868 1.772370 -1.546330 13 6 0 -0.189900 0.858412 -2.469583 14 1 0 0.428894 2.352220 -1.179265 15 1 0 0.788718 0.671691 -2.869197 16 1 0 -0.990097 0.257562 -2.860858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086494 0.000000 3 H 1.088400 1.740772 0.000000 4 C 1.515021 2.126853 2.106612 0.000000 5 C 2.551886 3.245723 3.201460 1.314364 0.000000 6 H 2.174158 2.462575 2.467571 1.077448 2.058121 7 H 3.512278 4.115068 4.071839 2.080696 1.073291 8 H 2.857157 3.626390 3.573289 2.098453 1.070875 9 C 1.550161 2.159967 2.151068 2.624814 3.079306 10 H 2.144641 2.570125 2.316007 3.484249 4.086125 11 H 2.168260 3.044680 2.593598 2.773349 2.840120 12 C 2.561226 2.678181 3.442612 3.361676 3.575885 13 C 3.544183 3.381361 4.301828 4.549497 4.872228 14 H 2.953953 3.102071 3.966156 3.264782 3.157033 15 H 4.437865 4.172548 5.277142 5.280298 5.484258 16 H 3.790325 3.591040 4.319792 5.036899 5.531585 6 7 8 9 10 6 H 0.000000 7 H 2.378611 0.000000 8 H 3.035176 1.820099 0.000000 9 C 3.556533 4.152375 2.803246 0.000000 10 H 4.294699 5.152753 3.834406 1.083904 0.000000 11 H 3.793734 3.868346 2.323074 1.086183 1.746788 12 C 4.282852 4.574133 3.138185 1.510214 2.118655 13 C 5.381589 5.857371 4.443564 2.496573 2.592794 14 H 4.190481 4.028769 2.645316 2.209557 3.062550 15 H 6.083508 6.389131 5.018981 3.480072 3.663759 16 H 5.814901 6.563951 5.157439 2.746255 2.394251 11 12 13 14 15 11 H 0.000000 12 C 2.144241 0.000000 13 C 3.222901 1.315661 0.000000 14 H 2.539099 1.074476 2.068644 0.000000 15 H 4.128520 2.090325 1.073429 2.410295 0.000000 16 H 3.535574 2.091258 1.074445 3.037908 1.826405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614722 -1.046720 -0.185426 2 1 0 0.204018 -1.281589 -1.163500 3 1 0 0.934042 -1.992779 0.247727 4 6 0 1.861103 -0.206536 -0.374936 5 6 0 2.146021 0.968465 0.140570 6 1 0 2.585622 -0.671259 -1.023010 7 1 0 3.079380 1.453096 -0.073741 8 1 0 1.476702 1.497531 0.787775 9 6 0 -0.516661 -0.471680 0.704688 10 1 0 -1.132725 -1.301421 1.031555 11 1 0 -0.083369 -0.023250 1.594048 12 6 0 -1.399242 0.525596 -0.007519 13 6 0 -2.659202 0.304519 -0.315072 14 1 0 -0.944209 1.460675 -0.277835 15 1 0 -3.250621 1.035037 -0.833548 16 1 0 -3.149288 -0.617903 -0.063304 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7948404 1.8566577 1.6678813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7946252393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688415491 A.U. after 11 cycles Convg = 0.2082D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403812 0.000534340 -0.000197172 2 1 -0.000200393 0.000152825 -0.000301487 3 1 0.000240185 -0.000365053 0.000100705 4 6 0.001205891 -0.004109825 0.000322225 5 6 0.000244736 0.000430441 -0.001206034 6 1 0.000066041 0.000496065 0.000253550 7 1 0.000080227 0.000403684 -0.000333423 8 1 -0.000000165 0.000843894 -0.001689573 9 6 -0.000820314 0.001183073 0.000490384 10 1 -0.000590737 0.000265551 -0.000477053 11 1 -0.000061375 -0.000653207 0.000090806 12 6 0.000443368 0.001402412 0.002671467 13 6 0.000496941 -0.000493519 -0.000118408 14 1 0.000452795 0.000255640 0.001196571 15 1 -0.000209700 -0.000142727 -0.000258865 16 1 0.000056312 -0.000203593 -0.000543695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109825 RMS 0.000939173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009024193 RMS 0.001993635 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.02D-04 DEPred=-1.96D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4000D+00 7.0912D-01 Trust test= 1.54D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00288 0.00387 0.01400 0.01589 Eigenvalues --- 0.02652 0.02682 0.02804 0.03009 0.03577 Eigenvalues --- 0.05053 0.05205 0.05472 0.09344 0.10091 Eigenvalues --- 0.12312 0.12980 0.13951 0.15995 0.16004 Eigenvalues --- 0.16014 0.16085 0.16738 0.20599 0.22077 Eigenvalues --- 0.22435 0.27222 0.28479 0.29064 0.36335 Eigenvalues --- 0.36951 0.37214 0.37230 0.37230 0.37233 Eigenvalues --- 0.37243 0.37246 0.37311 0.37886 0.53935 Eigenvalues --- 0.67005 0.74561 RFO step: Lambda=-5.82785644D-04 EMin= 1.50063108D-03 Quartic linear search produced a step of 1.38708. Iteration 1 RMS(Cart)= 0.08498064 RMS(Int)= 0.00349540 Iteration 2 RMS(Cart)= 0.00523919 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00001837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05318 -0.00026 -0.00128 -0.00172 -0.00300 2.05018 R2 2.05678 -0.00017 -0.00033 -0.00034 -0.00066 2.05612 R3 2.86297 -0.00241 0.00376 0.00187 0.00563 2.86860 R4 2.92938 -0.00252 -0.00503 -0.00420 -0.00923 2.92015 R5 2.48379 0.00208 0.00335 0.00004 0.00339 2.48718 R6 2.03608 0.00006 0.00000 -0.00077 -0.00077 2.03531 R7 2.02823 -0.00002 -0.00067 -0.00057 -0.00124 2.02698 R8 2.02366 0.00187 -0.00041 0.00023 -0.00017 2.02349 R9 2.04828 0.00052 -0.00099 -0.00037 -0.00136 2.04692 R10 2.05259 -0.00063 0.00147 -0.00026 0.00121 2.05380 R11 2.85389 -0.00024 -0.00230 0.00229 -0.00001 2.85388 R12 2.48624 0.00128 0.00216 0.00093 0.00309 2.48933 R13 2.03047 0.00090 -0.00054 0.00020 -0.00033 2.03013 R14 2.02849 -0.00007 -0.00038 -0.00053 -0.00091 2.02758 R15 2.03041 0.00027 -0.00141 -0.00061 -0.00202 2.02839 A1 1.85590 -0.00121 -0.00045 0.00435 0.00389 1.85980 A2 1.89469 0.00243 0.00752 -0.00447 0.00305 1.89774 A3 1.89780 0.00217 0.00017 0.00306 0.00322 1.90102 A4 1.86550 0.00340 -0.00495 0.00449 -0.00048 1.86503 A5 1.88394 0.00283 -0.00158 0.00347 0.00185 1.88579 A6 2.05617 -0.00902 -0.00086 -0.00946 -0.01034 2.04583 A7 2.24598 -0.00609 0.00128 -0.00962 -0.00840 2.23759 A8 1.97061 0.00358 -0.00595 0.00715 0.00114 1.97175 A9 2.06659 0.00251 0.00469 0.00239 0.00703 2.07361 A10 2.11047 0.00073 -0.00213 -0.00216 -0.00430 2.10617 A11 2.14506 -0.00041 -0.00369 -0.00408 -0.00778 2.13728 A12 2.02765 -0.00032 0.00582 0.00626 0.01206 2.03972 A13 1.87970 0.00232 0.00072 0.00429 0.00501 1.88471 A14 1.90939 0.00129 -0.00007 0.00013 0.00005 1.90944 A15 1.98308 -0.00620 0.00246 -0.00675 -0.00430 1.97877 A16 1.87115 -0.00102 0.00181 0.00090 0.00270 1.87384 A17 1.89184 0.00256 -0.00649 0.00539 -0.00109 1.89075 A18 1.92478 0.00134 0.00148 -0.00329 -0.00182 1.92296 A19 2.16391 0.00082 0.00118 -0.00165 -0.00051 2.16340 A20 2.03290 -0.00101 -0.00474 0.00070 -0.00408 2.02882 A21 2.08632 0.00019 0.00350 0.00119 0.00465 2.09097 A22 2.12491 0.00014 -0.00196 -0.00280 -0.00478 2.12013 A23 2.12504 0.00039 -0.00339 -0.00224 -0.00564 2.11940 A24 2.03323 -0.00054 0.00535 0.00509 0.01043 2.04365 D1 2.18975 -0.00093 0.04625 0.02242 0.06866 2.25841 D2 -0.95499 -0.00111 0.05318 -0.00513 0.04807 -0.90692 D3 -2.09803 0.00057 0.04689 0.02757 0.07443 -2.02360 D4 1.04041 0.00039 0.05382 0.00003 0.05384 1.09425 D5 0.02439 0.00089 0.04019 0.02932 0.06951 0.09391 D6 -3.12034 0.00071 0.04712 0.00178 0.04892 -3.07143 D7 1.33984 0.00047 -0.03660 -0.02492 -0.06152 1.27832 D8 -2.91513 0.00122 -0.03410 -0.02143 -0.05552 -2.97066 D9 -0.75582 -0.00049 -0.03047 -0.03045 -0.06092 -0.81674 D10 -0.66661 -0.00071 -0.03533 -0.03342 -0.06876 -0.73537 D11 1.36160 0.00004 -0.03283 -0.02993 -0.06276 1.29884 D12 -2.76227 -0.00167 -0.02920 -0.03896 -0.06815 -2.83043 D13 -2.77954 -0.00124 -0.02686 -0.03561 -0.06248 -2.84202 D14 -0.75133 -0.00049 -0.02435 -0.03212 -0.05648 -0.80781 D15 1.40798 -0.00220 -0.02072 -0.04115 -0.06187 1.34611 D16 3.13322 -0.00017 0.00594 -0.02650 -0.02057 3.11265 D17 -0.01040 0.00013 0.00071 -0.01259 -0.01190 -0.02229 D18 -0.00508 0.00002 -0.00127 0.00234 0.00108 -0.00400 D19 3.13449 0.00032 -0.00651 0.01625 0.00975 -3.13894 D20 1.94601 0.00106 0.11146 0.05250 0.16395 2.10996 D21 -1.18401 0.00127 0.12226 0.02784 0.15010 -1.03391 D22 -0.14277 0.00028 0.11350 0.04762 0.16111 0.01834 D23 3.01040 0.00049 0.12430 0.02296 0.14726 -3.12552 D24 -2.18626 -0.00074 0.11429 0.04523 0.15952 -2.02674 D25 0.96691 -0.00053 0.12509 0.02057 0.14567 1.11258 D26 -3.12770 0.00001 0.00554 -0.02751 -0.02198 3.13350 D27 0.01037 0.00032 -0.00523 -0.00959 -0.01483 -0.00446 D28 0.00198 -0.00022 -0.00559 -0.00214 -0.00772 -0.00574 D29 3.14005 0.00010 -0.01635 0.01577 -0.00057 3.13948 Item Value Threshold Converged? Maximum Force 0.009024 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.301751 0.001800 NO RMS Displacement 0.085168 0.001200 NO Predicted change in Energy=-4.848826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885972 1.650942 0.579967 2 1 0 -1.474498 0.659182 0.735299 3 1 0 -2.945190 1.588412 0.820798 4 6 0 -1.261184 2.600973 1.585652 5 6 0 -0.693941 3.767055 1.360362 6 1 0 -1.331534 2.245319 2.599840 7 1 0 -0.311481 4.355383 2.171619 8 1 0 -0.595202 4.177521 0.376317 9 6 0 -1.755878 2.018869 -0.915221 10 1 0 -2.486911 1.440426 -1.466842 11 1 0 -2.002880 3.068432 -1.051589 12 6 0 -0.389143 1.726757 -1.487438 13 6 0 -0.174636 0.914947 -2.502437 14 1 0 0.438536 2.226940 -1.019585 15 1 0 0.813856 0.741708 -2.882023 16 1 0 -0.981875 0.400382 -2.987954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084909 0.000000 3 H 1.088050 1.741757 0.000000 4 C 1.517999 2.130529 2.108591 0.000000 5 C 2.551057 3.264790 3.178952 1.316157 0.000000 6 H 2.177286 2.452098 2.490061 1.077040 2.063616 7 H 3.510895 4.132497 4.051823 2.079243 1.072634 8 H 2.844498 3.644276 3.524698 2.095598 1.070783 9 C 1.545277 2.156882 2.147910 2.614944 3.059762 10 H 2.143565 2.546517 2.337780 3.488122 4.076889 11 H 2.164468 3.045758 2.565977 2.779149 2.831767 12 C 2.553510 2.694118 3.446806 3.311887 3.516488 13 C 3.601607 3.498284 4.378746 4.553651 4.829639 14 H 2.879875 3.032686 3.904399 3.133083 3.052640 15 H 4.483431 4.281168 5.343990 5.265242 5.424391 16 H 3.887332 3.764608 4.446641 5.083157 5.506837 6 7 8 9 10 6 H 0.000000 7 H 2.382489 0.000000 8 H 3.036387 1.826264 0.000000 9 C 3.547816 4.132089 2.770383 0.000000 10 H 4.303562 5.144693 3.803615 1.083186 0.000000 11 H 3.802782 3.860847 2.291408 1.086825 1.748463 12 C 4.226447 4.506042 3.085821 1.510208 2.117319 13 C 5.398290 5.805353 4.371326 2.497644 2.587508 14 H 4.029110 3.908527 2.611881 2.206725 3.062169 15 H 6.075720 6.313821 4.940348 3.478934 3.658689 16 H 5.894870 6.535492 5.072930 2.741314 2.379203 11 12 13 14 15 11 H 0.000000 12 C 2.143410 0.000000 13 C 3.175679 1.317296 0.000000 14 H 2.582565 1.074301 2.072717 0.000000 15 H 4.086336 2.088635 1.072947 2.411526 0.000000 16 H 3.451153 2.088576 1.073377 3.037821 1.830949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648106 -1.065733 -0.197749 2 1 0 0.266456 -1.334402 -1.177130 3 1 0 1.004370 -1.986514 0.259515 4 6 0 1.857675 -0.165993 -0.375883 5 6 0 2.096664 0.998077 0.189886 6 1 0 2.595999 -0.581054 -1.041179 7 1 0 3.011506 1.523341 -0.004295 8 1 0 1.404966 1.463110 0.862102 9 6 0 -0.515707 -0.523347 0.662041 10 1 0 -1.141499 -1.361107 0.944590 11 1 0 -0.118184 -0.092304 1.577119 12 6 0 -1.373625 0.488016 -0.060349 13 6 0 -2.666264 0.341968 -0.267775 14 1 0 -0.872574 1.370419 -0.413102 15 1 0 -3.239476 1.090325 -0.780224 16 1 0 -3.192666 -0.529743 0.071575 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7073262 1.8817494 1.6755770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1373493266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689014466 A.U. after 12 cycles Convg = 0.7540D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939624 0.002556987 0.001211514 2 1 0.000216566 -0.000709749 -0.000092440 3 1 -0.000033729 -0.000825828 0.000363826 4 6 0.000000999 -0.003131613 -0.001069772 5 6 -0.001654610 -0.002744610 -0.000170475 6 1 0.000670061 0.000754690 0.000480896 7 1 0.000843553 0.001103458 -0.000731973 8 1 0.000646259 0.001676636 -0.001012475 9 6 0.000427463 0.000639195 -0.000044039 10 1 -0.001400454 0.000485391 -0.000747221 11 1 -0.000020793 -0.000881226 0.000088138 12 6 0.000201874 0.000807689 0.000203043 13 6 0.000420161 0.002160102 0.002863116 14 1 0.000618077 0.000148485 0.000739819 15 1 -0.000237059 -0.001101375 -0.000649638 16 1 0.000241258 -0.000938231 -0.001432321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131613 RMS 0.001145858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006577296 RMS 0.001573615 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.99D-04 DEPred=-4.85D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 2.4000D+00 1.3535D+00 Trust test= 1.24D+00 RLast= 4.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00285 0.00386 0.01418 0.01598 Eigenvalues --- 0.02663 0.02681 0.02895 0.03014 0.03647 Eigenvalues --- 0.05032 0.05138 0.05510 0.09313 0.09996 Eigenvalues --- 0.12852 0.13204 0.13838 0.15994 0.16004 Eigenvalues --- 0.16013 0.16080 0.17106 0.20410 0.22082 Eigenvalues --- 0.22438 0.26456 0.28478 0.29425 0.35457 Eigenvalues --- 0.36974 0.37216 0.37230 0.37230 0.37236 Eigenvalues --- 0.37241 0.37289 0.37327 0.37944 0.46562 Eigenvalues --- 0.54037 0.68390 RFO step: Lambda=-4.97411631D-04 EMin= 1.61096082D-03 Quartic linear search produced a step of 0.49644. Iteration 1 RMS(Cart)= 0.05956692 RMS(Int)= 0.00131345 Iteration 2 RMS(Cart)= 0.00172353 RMS(Int)= 0.00002930 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 0.00072 -0.00149 0.00206 0.00058 2.05076 R2 2.05612 0.00016 -0.00033 0.00032 -0.00001 2.05610 R3 2.86860 -0.00292 0.00279 -0.00478 -0.00199 2.86661 R4 2.92015 -0.00065 -0.00458 -0.00100 -0.00559 2.91457 R5 2.48718 0.00029 0.00168 0.00076 0.00244 2.48962 R6 2.03531 0.00016 -0.00038 0.00018 -0.00021 2.03511 R7 2.02698 0.00035 -0.00062 0.00079 0.00017 2.02716 R8 2.02349 0.00163 -0.00009 0.00197 0.00188 2.02537 R9 2.04692 0.00107 -0.00067 0.00149 0.00081 2.04774 R10 2.05380 -0.00086 0.00060 -0.00065 -0.00005 2.05375 R11 2.85388 0.00026 -0.00001 0.00125 0.00124 2.85512 R12 2.48933 -0.00061 0.00153 -0.00071 0.00082 2.49015 R13 2.03013 0.00087 -0.00016 0.00079 0.00062 2.03076 R14 2.02758 0.00019 -0.00045 0.00052 0.00007 2.02764 R15 2.02839 0.00092 -0.00100 0.00173 0.00073 2.02911 A1 1.85980 -0.00107 0.00193 -0.00238 -0.00047 1.85933 A2 1.89774 0.00173 0.00152 0.00093 0.00240 1.90015 A3 1.90102 0.00145 0.00160 -0.00070 0.00086 1.90188 A4 1.86503 0.00250 -0.00024 0.00562 0.00542 1.87045 A5 1.88579 0.00235 0.00092 0.00781 0.00874 1.89452 A6 2.04583 -0.00658 -0.00513 -0.01056 -0.01570 2.03013 A7 2.23759 -0.00421 -0.00417 -0.00544 -0.00964 2.22795 A8 1.97175 0.00322 0.00057 0.00684 0.00737 1.97912 A9 2.07361 0.00099 0.00349 -0.00111 0.00235 2.07596 A10 2.10617 0.00117 -0.00214 0.00430 0.00216 2.10832 A11 2.13728 0.00069 -0.00386 0.00461 0.00073 2.13802 A12 2.03972 -0.00186 0.00599 -0.00885 -0.00287 2.03684 A13 1.88471 0.00170 0.00249 0.00304 0.00554 1.89025 A14 1.90944 0.00116 0.00002 0.00174 0.00173 1.91117 A15 1.97877 -0.00497 -0.00214 -0.00767 -0.00981 1.96897 A16 1.87384 -0.00107 0.00134 -0.00427 -0.00294 1.87090 A17 1.89075 0.00236 -0.00054 0.00734 0.00682 1.89757 A18 1.92296 0.00100 -0.00090 0.00005 -0.00087 1.92209 A19 2.16340 0.00123 -0.00025 0.00420 0.00385 2.16724 A20 2.02882 -0.00077 -0.00203 -0.00269 -0.00481 2.02401 A21 2.09097 -0.00046 0.00231 -0.00145 0.00076 2.09173 A22 2.12013 0.00067 -0.00237 0.00293 0.00049 2.12061 A23 2.11940 0.00115 -0.00280 0.00508 0.00221 2.12161 A24 2.04365 -0.00181 0.00518 -0.00794 -0.00283 2.04082 D1 2.25841 -0.00083 0.03409 0.02505 0.05913 2.31755 D2 -0.90692 -0.00065 0.02386 0.04000 0.06388 -0.84304 D3 -2.02360 0.00006 0.03695 0.02562 0.06257 -1.96103 D4 1.09425 0.00024 0.02673 0.04057 0.06731 1.16156 D5 0.09391 0.00072 0.03451 0.03320 0.06770 0.16160 D6 -3.07143 0.00089 0.02429 0.04815 0.07244 -2.99899 D7 1.27832 0.00059 -0.03054 -0.01843 -0.04898 1.22934 D8 -2.97066 0.00090 -0.02756 -0.02088 -0.04845 -3.01911 D9 -0.81674 -0.00044 -0.03024 -0.02494 -0.05518 -0.87191 D10 -0.73537 -0.00017 -0.03413 -0.01942 -0.05358 -0.78895 D11 1.29884 0.00014 -0.03116 -0.02188 -0.05305 1.24579 D12 -2.83043 -0.00120 -0.03383 -0.02593 -0.05978 -2.89020 D13 -2.84202 -0.00082 -0.03102 -0.02578 -0.05678 -2.89880 D14 -0.80781 -0.00052 -0.02804 -0.02823 -0.05625 -0.86406 D15 1.34611 -0.00186 -0.03072 -0.03229 -0.06298 1.28313 D16 3.11265 0.00039 -0.01021 0.01887 0.00864 3.12129 D17 -0.02229 0.00017 -0.00591 0.00795 0.00203 -0.02026 D18 -0.00400 0.00018 0.00053 0.00307 0.00362 -0.00038 D19 -3.13894 -0.00004 0.00484 -0.00784 -0.00299 3.14126 D20 2.10996 0.00045 0.08139 -0.02059 0.06079 2.17075 D21 -1.03391 0.00091 0.07452 0.01036 0.08485 -0.94905 D22 0.01834 -0.00019 0.07998 -0.02464 0.05535 0.07370 D23 -3.12552 0.00027 0.07311 0.00631 0.07941 -3.04611 D24 -2.02674 -0.00086 0.07919 -0.02380 0.05541 -1.97133 D25 1.11258 -0.00039 0.07232 0.00715 0.07947 1.19205 D26 3.13350 0.00059 -0.01091 0.03311 0.02221 -3.12747 D27 -0.00446 0.00038 -0.00736 0.00731 -0.00004 -0.00450 D28 -0.00574 0.00011 -0.00383 0.00112 -0.00272 -0.00846 D29 3.13948 -0.00010 -0.00028 -0.02467 -0.02497 3.11451 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.190364 0.001800 NO RMS Displacement 0.059331 0.001200 NO Predicted change in Energy=-3.326776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916645 1.649073 0.587794 2 1 0 -1.541387 0.643342 0.747100 3 1 0 -2.974285 1.628841 0.842401 4 6 0 -1.237956 2.586970 1.568028 5 6 0 -0.687255 3.756372 1.313274 6 1 0 -1.243684 2.223326 2.581691 7 1 0 -0.250567 4.340831 2.099691 8 1 0 -0.649743 4.172450 0.326266 9 6 0 -1.778467 2.004919 -0.906541 10 1 0 -2.497119 1.416242 -1.464413 11 1 0 -2.034696 3.050493 -1.055717 12 6 0 -0.396630 1.725626 -1.449895 13 6 0 -0.152478 0.957151 -2.492128 14 1 0 0.418805 2.181571 -0.918849 15 1 0 0.848563 0.777726 -2.834199 16 1 0 -0.944389 0.468315 -3.027740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085215 0.000000 3 H 1.088043 1.741690 0.000000 4 C 1.516947 2.131591 2.111725 0.000000 5 C 2.545276 3.277354 3.158895 1.317450 0.000000 6 H 2.181346 2.439406 2.524584 1.076932 2.066089 7 H 3.508163 4.143325 4.044046 2.081738 1.072726 8 H 2.835643 3.664251 3.484228 2.098027 1.071780 9 C 1.542321 2.155139 2.151794 2.598928 3.030827 10 H 2.145393 2.530136 2.365223 3.485942 4.057999 11 H 2.163109 3.047602 2.550839 2.780951 2.815312 12 C 2.543321 2.703441 3.450840 3.249246 3.441438 13 C 3.616208 3.538382 4.419599 4.507709 4.754231 14 H 2.829815 2.997314 3.862716 3.015587 2.947158 15 H 4.485048 4.307624 5.371774 5.196781 5.332223 16 H 3.925755 3.825762 4.521647 5.069119 5.451774 6 7 8 9 10 6 H 0.000000 7 H 2.387976 0.000000 8 H 3.039538 1.825577 0.000000 9 C 3.535740 4.102243 2.737156 0.000000 10 H 4.312011 5.128650 3.770413 1.083615 0.000000 11 H 3.813219 3.847686 2.255385 1.086799 1.746895 12 C 4.149565 4.411371 3.034100 1.510865 2.123201 13 C 5.342057 5.704710 4.304506 2.501149 2.600827 14 H 3.875486 3.771213 2.579865 2.204396 3.063655 15 H 5.983237 6.184422 4.874178 3.481832 3.671185 16 H 5.885181 6.462841 5.005676 2.748877 2.398651 11 12 13 14 15 11 H 0.000000 12 C 2.143340 0.000000 13 C 3.160396 1.317731 0.000000 14 H 2.606420 1.074630 2.073832 0.000000 15 H 4.079418 2.089334 1.072981 2.413305 0.000000 16 H 3.427140 2.090566 1.073761 3.039896 1.829718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666245 -1.083877 -0.205310 2 1 0 0.291505 -1.373751 -1.181646 3 1 0 1.058251 -1.987615 0.256670 4 6 0 1.833608 -0.133007 -0.390348 5 6 0 2.042540 1.013833 0.223476 6 1 0 2.560931 -0.482513 -1.103529 7 1 0 2.921772 1.593651 0.019754 8 1 0 1.356813 1.415333 0.942703 9 6 0 -0.508676 -0.566035 0.649182 10 1 0 -1.141866 -1.407970 0.903027 11 1 0 -0.127149 -0.158344 1.581575 12 6 0 -1.343017 0.469355 -0.068142 13 6 0 -2.643727 0.371647 -0.255282 14 1 0 -0.809216 1.317863 -0.455339 15 1 0 -3.192623 1.127737 -0.782851 16 1 0 -3.200252 -0.475887 0.098171 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5024105 1.9301386 1.7074134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7910952667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689419867 A.U. after 11 cycles Convg = 0.3450D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834531 0.002365937 0.001627926 2 1 0.000400075 -0.000318513 -0.000126836 3 1 -0.000193583 -0.000675167 -0.000035797 4 6 0.001005824 -0.001585934 -0.000769274 5 6 -0.001493907 -0.003269770 0.000350312 6 1 0.000460787 0.000966617 0.000415643 7 1 0.000304612 0.001036371 -0.000500559 8 1 0.000456337 0.001245852 -0.000166398 9 6 0.000088056 0.000627874 -0.001715963 10 1 -0.000885974 0.000352892 -0.000751238 11 1 -0.000045100 -0.000769891 0.000367319 12 6 0.000490383 -0.001245670 0.000307282 13 6 -0.000071812 0.000962608 0.003940960 14 1 0.000274619 0.000708698 -0.000373009 15 1 -0.000175731 -0.000313283 -0.000996769 16 1 0.000219942 -0.000088621 -0.001573599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940960 RMS 0.001115023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002869141 RMS 0.000821789 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -4.05D-04 DEPred=-3.33D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.4000D+00 8.7436D-01 Trust test= 1.22D+00 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00268 0.00398 0.01447 0.01684 Eigenvalues --- 0.02674 0.02695 0.02960 0.03450 0.03714 Eigenvalues --- 0.04812 0.05161 0.05468 0.09252 0.09894 Eigenvalues --- 0.12978 0.13361 0.13595 0.15994 0.15999 Eigenvalues --- 0.16011 0.16058 0.16723 0.19932 0.22097 Eigenvalues --- 0.22335 0.24094 0.28454 0.29116 0.32870 Eigenvalues --- 0.36948 0.37186 0.37224 0.37230 0.37231 Eigenvalues --- 0.37237 0.37274 0.37299 0.37754 0.38749 Eigenvalues --- 0.53974 0.68119 RFO step: Lambda=-2.68616345D-04 EMin= 1.62780788D-03 Quartic linear search produced a step of 0.30734. Iteration 1 RMS(Cart)= 0.03424326 RMS(Int)= 0.00064170 Iteration 2 RMS(Cart)= 0.00104304 RMS(Int)= 0.00003769 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05076 0.00041 0.00018 0.00131 0.00149 2.05224 R2 2.05610 0.00019 0.00000 0.00047 0.00046 2.05657 R3 2.86661 -0.00110 -0.00061 -0.00182 -0.00243 2.86418 R4 2.91457 0.00081 -0.00172 0.00287 0.00115 2.91572 R5 2.48962 -0.00112 0.00075 -0.00135 -0.00060 2.48902 R6 2.03511 0.00006 -0.00006 0.00023 0.00016 2.03527 R7 2.02716 0.00032 0.00005 0.00086 0.00092 2.02808 R8 2.02537 0.00065 0.00058 0.00126 0.00184 2.02721 R9 2.04774 0.00078 0.00025 0.00150 0.00175 2.04948 R10 2.05375 -0.00078 -0.00002 -0.00122 -0.00124 2.05251 R11 2.85512 0.00020 0.00038 -0.00038 0.00000 2.85512 R12 2.49015 -0.00142 0.00025 -0.00242 -0.00216 2.48799 R13 2.03076 0.00032 0.00019 0.00019 0.00038 2.03114 R14 2.02764 0.00021 0.00002 0.00068 0.00070 2.02834 R15 2.02911 0.00066 0.00022 0.00144 0.00166 2.03077 A1 1.85933 -0.00034 -0.00014 -0.00184 -0.00198 1.85735 A2 1.90015 0.00040 0.00074 -0.00138 -0.00073 1.89942 A3 1.90188 0.00025 0.00026 -0.00642 -0.00621 1.89568 A4 1.87045 0.00117 0.00167 0.00825 0.00994 1.88039 A5 1.89452 0.00075 0.00268 0.00479 0.00750 1.90203 A6 2.03013 -0.00210 -0.00483 -0.00307 -0.00793 2.02220 A7 2.22795 -0.00171 -0.00296 -0.00230 -0.00527 2.22268 A8 1.97912 0.00202 0.00227 0.00629 0.00855 1.98767 A9 2.07596 -0.00031 0.00072 -0.00414 -0.00343 2.07253 A10 2.10832 0.00076 0.00066 0.00417 0.00483 2.11315 A11 2.13802 0.00080 0.00023 0.00542 0.00564 2.14366 A12 2.03684 -0.00155 -0.00088 -0.00959 -0.01048 2.02637 A13 1.89025 0.00116 0.00170 0.00571 0.00744 1.89769 A14 1.91117 0.00045 0.00053 -0.00143 -0.00092 1.91025 A15 1.96897 -0.00287 -0.00301 -0.00858 -0.01159 1.95737 A16 1.87090 -0.00065 -0.00090 -0.00250 -0.00342 1.86748 A17 1.89757 0.00115 0.00210 0.00337 0.00550 1.90307 A18 1.92209 0.00086 -0.00027 0.00378 0.00348 1.92556 A19 2.16724 0.00052 0.00118 0.00275 0.00387 2.17111 A20 2.02401 -0.00014 -0.00148 -0.00147 -0.00301 2.02100 A21 2.09173 -0.00038 0.00023 -0.00086 -0.00068 2.09105 A22 2.12061 0.00054 0.00015 0.00354 0.00354 2.12415 A23 2.12161 0.00092 0.00068 0.00539 0.00593 2.12753 A24 2.04082 -0.00144 -0.00087 -0.00836 -0.00938 2.03144 D1 2.31755 -0.00031 0.01817 0.03378 0.05196 2.36951 D2 -0.84304 -0.00045 0.01963 0.02447 0.04410 -0.79894 D3 -1.96103 0.00010 0.01923 0.03522 0.05447 -1.90656 D4 1.16156 -0.00004 0.02069 0.02592 0.04660 1.20817 D5 0.16160 0.00057 0.02081 0.04576 0.06657 0.22817 D6 -2.99899 0.00043 0.02226 0.03646 0.05871 -2.94028 D7 1.22934 0.00029 -0.01505 -0.00874 -0.02382 1.20552 D8 -3.01911 0.00041 -0.01489 -0.00931 -0.02423 -3.04334 D9 -0.87191 -0.00014 -0.01696 -0.01145 -0.02842 -0.90033 D10 -0.78895 0.00015 -0.01647 -0.00570 -0.02217 -0.81112 D11 1.24579 0.00028 -0.01630 -0.00627 -0.02258 1.22321 D12 -2.89020 -0.00027 -0.01837 -0.00841 -0.02677 -2.91697 D13 -2.89880 -0.00052 -0.01745 -0.01812 -0.03556 -2.93436 D14 -0.86406 -0.00040 -0.01729 -0.01869 -0.03596 -0.90003 D15 1.28313 -0.00095 -0.01936 -0.02084 -0.04015 1.24297 D16 3.12129 -0.00017 0.00266 -0.00806 -0.00539 3.11589 D17 -0.02026 0.00005 0.00063 -0.00048 0.00015 -0.02011 D18 -0.00038 -0.00004 0.00111 0.00159 0.00269 0.00231 D19 3.14126 0.00017 -0.00092 0.00917 0.00824 -3.13369 D20 2.17075 0.00044 0.01868 -0.00886 0.00982 2.18057 D21 -0.94905 0.00018 0.02608 -0.03124 -0.00516 -0.95422 D22 0.07370 0.00002 0.01701 -0.01289 0.00414 0.07783 D23 -3.04611 -0.00024 0.02441 -0.03526 -0.01084 -3.05696 D24 -1.97133 -0.00036 0.01703 -0.01399 0.00303 -1.96830 D25 1.19205 -0.00062 0.02442 -0.03636 -0.01195 1.18010 D26 -3.12747 -0.00046 0.00683 -0.02345 -0.01662 3.13910 D27 -0.00450 0.00062 -0.00001 0.01379 0.01378 0.00929 D28 -0.00846 -0.00019 -0.00084 -0.00026 -0.00110 -0.00956 D29 3.11451 0.00089 -0.00767 0.03698 0.02930 -3.13937 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.139712 0.001800 NO RMS Displacement 0.034089 0.001200 NO Predicted change in Energy=-1.629244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935623 1.652804 0.587354 2 1 0 -1.583359 0.636860 0.739552 3 1 0 -2.991306 1.655179 0.851741 4 6 0 -1.215205 2.570438 1.554910 5 6 0 -0.687692 3.749211 1.295933 6 1 0 -1.169751 2.192667 2.562477 7 1 0 -0.217785 4.327562 2.068254 8 1 0 -0.702500 4.190797 0.318397 9 6 0 -1.792052 2.005030 -0.907960 10 1 0 -2.507957 1.419146 -1.474042 11 1 0 -2.046473 3.050038 -1.059404 12 6 0 -0.402267 1.722408 -1.428863 13 6 0 -0.138576 0.957651 -2.467617 14 1 0 0.402906 2.186965 -0.889280 15 1 0 0.867019 0.787923 -2.802355 16 1 0 -0.917311 0.478570 -3.032333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086000 0.000000 3 H 1.088289 1.741228 0.000000 4 C 1.515658 2.130510 2.118179 0.000000 5 C 2.540539 3.286108 3.144664 1.317134 0.000000 6 H 2.186120 2.432008 2.556085 1.077018 2.063817 7 H 3.506903 4.153496 4.039054 2.084671 1.073212 8 H 2.834492 3.685615 3.457232 2.101760 1.072752 9 C 1.542932 2.151683 2.158044 2.591944 3.019756 10 H 2.152095 2.523262 2.387175 3.488729 4.051583 11 H 2.162490 3.045348 2.547708 2.784899 2.807622 12 C 2.534000 2.697298 3.450912 3.206700 3.407919 13 C 3.611850 3.532172 4.432014 4.465528 4.717907 14 H 2.816823 3.000195 3.851574 2.956248 2.899168 15 H 4.482516 4.309557 5.384350 5.147696 5.289831 16 H 3.939279 3.833509 4.557619 5.050490 5.429890 6 7 8 9 10 6 H 0.000000 7 H 2.389199 0.000000 8 H 3.040846 1.820894 0.000000 9 C 3.530779 4.090272 2.732884 0.000000 10 H 4.322339 5.123635 3.762255 1.084540 0.000000 11 H 3.823839 3.841668 2.237393 1.086144 1.744907 12 C 4.091573 4.364710 3.039079 1.510866 2.127896 13 C 5.281139 5.651257 4.305011 2.502701 2.610390 14 H 3.793140 3.703299 2.587615 2.202564 3.066694 15 H 5.907890 6.117898 4.876682 3.484356 3.681484 16 H 5.856940 6.428069 5.005414 2.758298 2.417253 11 12 13 14 15 11 H 0.000000 12 C 2.145347 0.000000 13 C 3.162470 1.316585 0.000000 14 H 2.602555 1.074833 2.072574 0.000000 15 H 4.079642 2.090653 1.073350 2.415072 0.000000 16 H 3.432187 2.093686 1.074640 3.042081 1.825493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670176 -1.092239 -0.207775 2 1 0 0.286736 -1.390629 -1.179028 3 1 0 1.081427 -1.990030 0.249629 4 6 0 1.809922 -0.114088 -0.411293 5 6 0 2.024398 1.009911 0.240988 6 1 0 2.515608 -0.417683 -1.166147 7 1 0 2.882544 1.618453 0.028752 8 1 0 1.368593 1.370390 1.009605 9 6 0 -0.506605 -0.585165 0.651703 10 1 0 -1.145748 -1.426067 0.897889 11 1 0 -0.125950 -0.190464 1.589264 12 6 0 -1.325382 0.462929 -0.065110 13 6 0 -2.625003 0.385734 -0.261126 14 1 0 -0.779176 1.312630 -0.432442 15 1 0 -3.164816 1.158079 -0.775097 16 1 0 -3.204252 -0.447176 0.093250 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3861503 1.9568633 1.7294601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1612121402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689578223 A.U. after 10 cycles Convg = 0.8460D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469544 -0.000092549 0.000798124 2 1 0.000202051 0.000186063 0.000036335 3 1 0.000078608 0.000043506 -0.000072870 4 6 0.000164407 -0.000298880 0.000190034 5 6 -0.000760895 -0.000869651 0.000053079 6 1 0.000334364 0.000421108 0.000029197 7 1 0.000071822 0.000195555 -0.000071155 8 1 0.000262455 0.000116853 0.000092240 9 6 -0.000326221 -0.000089439 -0.001162761 10 1 -0.000230096 0.000112184 0.000043788 11 1 0.000420582 -0.000285308 0.000052560 12 6 0.000325984 0.000754288 -0.000260023 13 6 -0.000257584 0.000887854 0.000223367 14 1 0.000082539 -0.000223878 -0.000037298 15 1 0.000009834 -0.000440372 0.000094353 16 1 0.000091698 -0.000417333 -0.000008970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162761 RMS 0.000375345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001101314 RMS 0.000251409 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.58D-04 DEPred=-1.63D-04 R= 9.72D-01 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0487D-01 Trust test= 9.72D-01 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00248 0.00407 0.01433 0.01680 Eigenvalues --- 0.02657 0.02745 0.02973 0.03435 0.03955 Eigenvalues --- 0.04732 0.05168 0.05479 0.09157 0.09820 Eigenvalues --- 0.12959 0.13353 0.13536 0.15042 0.15997 Eigenvalues --- 0.16007 0.16016 0.16104 0.19310 0.21972 Eigenvalues --- 0.22132 0.24128 0.28175 0.28721 0.33527 Eigenvalues --- 0.36988 0.37065 0.37220 0.37230 0.37232 Eigenvalues --- 0.37237 0.37262 0.37296 0.37564 0.39500 Eigenvalues --- 0.54038 0.67728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.29527617D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99700 0.00300 Iteration 1 RMS(Cart)= 0.02349095 RMS(Int)= 0.00028177 Iteration 2 RMS(Cart)= 0.00047449 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05224 -0.00010 0.00000 -0.00031 -0.00032 2.05193 R2 2.05657 -0.00009 0.00000 -0.00049 -0.00049 2.05608 R3 2.86418 -0.00004 0.00001 -0.00030 -0.00029 2.86389 R4 2.91572 0.00110 0.00000 0.00385 0.00384 2.91956 R5 2.48902 -0.00068 0.00000 -0.00074 -0.00074 2.48828 R6 2.03527 -0.00011 0.00000 -0.00034 -0.00035 2.03492 R7 2.02808 0.00009 0.00000 0.00030 0.00030 2.02837 R8 2.02721 -0.00004 -0.00001 0.00041 0.00040 2.02761 R9 2.04948 0.00007 -0.00001 0.00008 0.00008 2.04956 R10 2.05251 -0.00038 0.00000 -0.00138 -0.00138 2.05114 R11 2.85512 0.00012 0.00000 0.00058 0.00058 2.85570 R12 2.48799 -0.00029 0.00001 -0.00025 -0.00025 2.48774 R13 2.03114 -0.00005 0.00000 -0.00012 -0.00012 2.03102 R14 2.02834 0.00005 0.00000 0.00020 0.00020 2.02854 R15 2.03077 0.00012 0.00000 0.00044 0.00043 2.03120 A1 1.85735 0.00009 0.00001 0.00135 0.00136 1.85870 A2 1.89942 -0.00015 0.00000 -0.00156 -0.00157 1.89785 A3 1.89568 -0.00001 0.00002 -0.00105 -0.00104 1.89464 A4 1.88039 0.00001 -0.00003 0.00272 0.00269 1.88308 A5 1.90203 -0.00003 -0.00002 0.00134 0.00132 1.90334 A6 2.02220 0.00009 0.00002 -0.00245 -0.00243 2.01977 A7 2.22268 -0.00044 0.00002 -0.00410 -0.00409 2.21859 A8 1.98767 0.00075 -0.00003 0.00615 0.00613 1.99380 A9 2.07253 -0.00031 0.00001 -0.00208 -0.00207 2.07047 A10 2.11315 0.00010 -0.00001 0.00118 0.00116 2.11431 A11 2.14366 0.00021 -0.00002 0.00154 0.00152 2.14518 A12 2.02637 -0.00031 0.00003 -0.00270 -0.00267 2.02370 A13 1.89769 -0.00011 -0.00002 0.00089 0.00086 1.89855 A14 1.91025 0.00019 0.00000 0.00061 0.00060 1.91085 A15 1.95737 -0.00012 0.00003 -0.00322 -0.00319 1.95419 A16 1.86748 0.00001 0.00001 0.00046 0.00047 1.86795 A17 1.90307 0.00026 -0.00002 0.00346 0.00345 1.90652 A18 1.92556 -0.00022 -0.00001 -0.00196 -0.00198 1.92359 A19 2.17111 -0.00023 -0.00001 -0.00119 -0.00123 2.16988 A20 2.02100 0.00029 0.00001 0.00154 0.00151 2.02252 A21 2.09105 -0.00006 0.00000 -0.00044 -0.00047 2.09058 A22 2.12415 0.00009 -0.00001 0.00089 0.00084 2.12499 A23 2.12753 0.00020 -0.00002 0.00175 0.00169 2.12923 A24 2.03144 -0.00028 0.00003 -0.00248 -0.00249 2.02895 D1 2.36951 0.00000 -0.00016 0.00040 0.00025 2.36976 D2 -0.79894 -0.00002 -0.00013 -0.00090 -0.00103 -0.79997 D3 -1.90656 0.00004 -0.00016 0.00261 0.00245 -1.90411 D4 1.20817 0.00001 -0.00014 0.00132 0.00118 1.20934 D5 0.22817 0.00007 -0.00020 0.00479 0.00459 0.23276 D6 -2.94028 0.00005 -0.00018 0.00349 0.00331 -2.93697 D7 1.20552 0.00014 0.00007 0.00585 0.00592 1.21144 D8 -3.04334 0.00019 0.00007 0.00724 0.00731 -3.03603 D9 -0.90033 -0.00004 0.00009 0.00297 0.00305 -0.89728 D10 -0.81112 0.00005 0.00007 0.00410 0.00417 -0.80695 D11 1.22321 0.00011 0.00007 0.00549 0.00556 1.22876 D12 -2.91697 -0.00012 0.00008 0.00122 0.00130 -2.91568 D13 -2.93436 0.00000 0.00011 0.00121 0.00131 -2.93304 D14 -0.90003 0.00005 0.00011 0.00259 0.00270 -0.89733 D15 1.24297 -0.00018 0.00012 -0.00168 -0.00156 1.24142 D16 3.11589 -0.00001 0.00002 -0.00106 -0.00104 3.11485 D17 -0.02011 -0.00014 0.00000 -0.00549 -0.00549 -0.02560 D18 0.00231 0.00000 -0.00001 0.00019 0.00018 0.00249 D19 -3.13369 -0.00013 -0.00002 -0.00425 -0.00427 -3.13796 D20 2.18057 -0.00024 -0.00003 -0.04970 -0.04973 2.13084 D21 -0.95422 0.00001 0.00002 -0.03465 -0.03463 -0.98885 D22 0.07783 -0.00020 -0.00001 -0.05108 -0.05110 0.02673 D23 -3.05696 0.00006 0.00003 -0.03604 -0.03600 -3.09296 D24 -1.96830 -0.00024 -0.00001 -0.05256 -0.05257 -2.02087 D25 1.18010 0.00002 0.00004 -0.03752 -0.03747 1.14263 D26 3.13910 0.00049 0.00005 0.01841 0.01846 -3.12563 D27 0.00929 -0.00015 -0.00004 0.00153 0.00148 0.01077 D28 -0.00956 0.00022 0.00000 0.00281 0.00282 -0.00674 D29 -3.13937 -0.00042 -0.00009 -0.01408 -0.01416 3.12966 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.081895 0.001800 NO RMS Displacement 0.023553 0.001200 NO Predicted change in Energy=-3.505753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935223 1.651191 0.579356 2 1 0 -1.577965 0.635282 0.718383 3 1 0 -2.989647 1.647312 0.847654 4 6 0 -1.210563 2.559540 1.552252 5 6 0 -0.690307 3.742178 1.298268 6 1 0 -1.154350 2.176120 2.556942 7 1 0 -0.216200 4.317493 2.070511 8 1 0 -0.710695 4.190946 0.323875 9 6 0 -1.796192 2.021149 -0.914203 10 1 0 -2.514552 1.443209 -1.485398 11 1 0 -2.048122 3.067774 -1.052890 12 6 0 -0.405854 1.744922 -1.437941 13 6 0 -0.139100 0.948524 -2.451669 14 1 0 0.397655 2.230302 -0.914576 15 1 0 0.867070 0.770496 -2.780659 16 1 0 -0.913888 0.436809 -2.993140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085833 0.000000 3 H 1.088030 1.741770 0.000000 4 C 1.515505 2.129106 2.119849 0.000000 5 C 2.537495 3.282836 3.143006 1.316741 0.000000 6 H 2.190014 2.435967 2.563128 1.076835 2.062070 7 H 3.505388 4.152269 4.039462 2.085126 1.073370 8 H 2.831094 3.681106 3.455147 2.102442 1.072964 9 C 1.544966 2.152578 2.160609 2.591568 3.013296 10 H 2.154550 2.527170 2.389666 3.489111 4.044987 11 H 2.164182 3.045567 2.552695 2.783266 2.797575 12 C 2.533228 2.693488 3.451008 3.201939 3.399527 13 C 3.592619 3.495380 4.415819 4.446885 4.708541 14 H 2.830110 3.018893 3.862531 2.963106 2.892423 15 H 4.462978 4.270805 5.367283 5.127509 5.281474 16 H 3.909038 3.775684 4.530540 5.025394 5.421405 6 7 8 9 10 6 H 0.000000 7 H 2.387931 0.000000 8 H 3.040221 1.819692 0.000000 9 C 3.533388 4.083881 2.723813 0.000000 10 H 4.327565 5.117461 3.751988 1.084582 0.000000 11 H 3.824234 3.830583 2.223894 1.085415 1.744658 12 C 4.087208 4.354690 3.029844 1.511172 2.130701 13 C 5.255845 5.639681 4.306235 2.502055 2.611736 14 H 3.803037 3.693769 2.570277 2.203794 3.070227 15 H 5.878087 6.106432 4.881285 3.484359 3.683152 16 H 5.821206 6.417713 5.013722 2.758726 2.418316 11 12 13 14 15 11 H 0.000000 12 C 2.143652 0.000000 13 C 3.176817 1.316454 0.000000 14 H 2.588883 1.074770 2.072128 0.000000 15 H 4.094022 2.091108 1.073455 2.415295 0.000000 16 H 3.460207 2.094732 1.074867 3.042563 1.824365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661234 -1.092518 -0.208112 2 1 0 0.264915 -1.383680 -1.176197 3 1 0 1.071943 -1.994191 0.241458 4 6 0 1.801832 -0.117842 -0.422121 5 6 0 2.025037 1.000815 0.235597 6 1 0 2.500164 -0.415432 -1.185892 7 1 0 2.881692 1.610357 0.019441 8 1 0 1.376708 1.360286 1.011291 9 6 0 -0.504522 -0.579039 0.666113 10 1 0 -1.145062 -1.416386 0.920821 11 1 0 -0.111762 -0.184416 1.597853 12 6 0 -1.321932 0.475084 -0.044034 13 6 0 -2.614520 0.381199 -0.275233 14 1 0 -0.779373 1.336871 -0.387667 15 1 0 -3.152348 1.149771 -0.797100 16 1 0 -3.189654 -0.469367 0.042727 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3588744 1.9648997 1.7398392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2941381673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689606595 A.U. after 10 cycles Convg = 0.6454D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185686 -0.000272227 0.000300857 2 1 -0.000015149 -0.000007216 -0.000120105 3 1 0.000003218 0.000160950 -0.000037823 4 6 -0.000182198 0.000306854 -0.000060530 5 6 0.000112445 0.000020535 0.000026294 6 1 -0.000015965 -0.000041835 -0.000059362 7 1 0.000013544 0.000013997 0.000008043 8 1 -0.000056426 0.000016981 0.000290477 9 6 0.000106316 0.000103053 -0.000543585 10 1 0.000106330 -0.000075177 0.000093237 11 1 -0.000075581 0.000029181 0.000102155 12 6 -0.000117545 -0.000388937 0.000072654 13 6 0.000007051 -0.000307744 0.000365922 14 1 -0.000072139 0.000097783 -0.000222273 15 1 0.000008319 0.000140382 -0.000125172 16 1 -0.000007905 0.000203419 -0.000090790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543585 RMS 0.000170057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000860888 RMS 0.000195461 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.84D-05 DEPred=-3.51D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3806D-01 Trust test= 8.09D-01 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00208 0.00389 0.01461 0.01678 Eigenvalues --- 0.02649 0.02766 0.02977 0.03663 0.04386 Eigenvalues --- 0.04933 0.05213 0.05487 0.09164 0.09773 Eigenvalues --- 0.12754 0.13248 0.13552 0.15869 0.15996 Eigenvalues --- 0.16013 0.16082 0.16208 0.20805 0.21839 Eigenvalues --- 0.22202 0.24982 0.28052 0.28833 0.34404 Eigenvalues --- 0.36985 0.37101 0.37220 0.37230 0.37234 Eigenvalues --- 0.37237 0.37259 0.37299 0.37666 0.40901 Eigenvalues --- 0.54091 0.67575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.34358551D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84023 0.19100 -0.03123 Iteration 1 RMS(Cart)= 0.01001098 RMS(Int)= 0.00004253 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05193 -0.00001 0.00010 0.00009 0.00019 2.05212 R2 2.05608 -0.00001 0.00009 0.00002 0.00011 2.05619 R3 2.86389 0.00026 -0.00003 -0.00054 -0.00057 2.86332 R4 2.91956 0.00028 -0.00058 0.00161 0.00103 2.92059 R5 2.48828 0.00001 0.00010 -0.00030 -0.00020 2.48808 R6 2.03492 -0.00004 0.00006 -0.00001 0.00005 2.03497 R7 2.02837 0.00002 -0.00002 0.00015 0.00013 2.02851 R8 2.02761 -0.00026 -0.00001 -0.00012 -0.00012 2.02749 R9 2.04956 -0.00008 0.00004 0.00003 0.00007 2.04964 R10 2.05114 0.00003 0.00018 -0.00014 0.00004 2.05118 R11 2.85570 -0.00012 -0.00009 -0.00083 -0.00093 2.85478 R12 2.48774 -0.00014 -0.00003 -0.00035 -0.00037 2.48736 R13 2.03102 -0.00012 0.00003 -0.00001 0.00002 2.03104 R14 2.02854 0.00002 -0.00001 0.00013 0.00012 2.02865 R15 2.03120 -0.00005 -0.00002 0.00011 0.00009 2.03130 A1 1.85870 0.00017 -0.00028 0.00009 -0.00018 1.85852 A2 1.89785 -0.00011 0.00023 0.00024 0.00046 1.89831 A3 1.89464 -0.00037 -0.00003 -0.00081 -0.00084 1.89379 A4 1.88308 -0.00036 -0.00012 -0.00062 -0.00074 1.88234 A5 1.90334 -0.00023 0.00002 -0.00069 -0.00067 1.90267 A6 2.01977 0.00086 0.00014 0.00169 0.00183 2.02160 A7 2.21859 0.00070 0.00049 0.00147 0.00196 2.22055 A8 1.99380 -0.00041 -0.00071 -0.00053 -0.00124 1.99256 A9 2.07047 -0.00029 0.00022 -0.00092 -0.00070 2.06977 A10 2.11431 -0.00005 -0.00003 0.00036 0.00032 2.11463 A11 2.14518 0.00012 -0.00007 0.00119 0.00112 2.14630 A12 2.02370 -0.00007 0.00010 -0.00155 -0.00145 2.02225 A13 1.89855 -0.00013 0.00009 -0.00121 -0.00112 1.89744 A14 1.91085 -0.00011 -0.00012 0.00031 0.00019 1.91104 A15 1.95419 0.00022 0.00015 -0.00053 -0.00038 1.95381 A16 1.86795 0.00008 -0.00018 0.00025 0.00007 1.86802 A17 1.90652 -0.00015 -0.00038 0.00054 0.00016 1.90668 A18 1.92359 0.00009 0.00042 0.00064 0.00106 1.92465 A19 2.16988 -0.00003 0.00032 0.00016 0.00048 2.17036 A20 2.02252 0.00006 -0.00034 0.00006 -0.00027 2.02224 A21 2.09058 -0.00003 0.00005 -0.00021 -0.00015 2.09043 A22 2.12499 0.00003 -0.00002 0.00063 0.00061 2.12560 A23 2.12923 -0.00005 -0.00009 0.00049 0.00041 2.12964 A24 2.02895 0.00002 0.00011 -0.00112 -0.00101 2.02794 D1 2.36976 0.00009 0.00158 0.01132 0.01290 2.38266 D2 -0.79997 0.00008 0.00154 0.01226 0.01380 -0.78617 D3 -1.90411 0.00004 0.00131 0.01123 0.01254 -1.89158 D4 1.20934 0.00003 0.00127 0.01217 0.01343 1.22278 D5 0.23276 0.00005 0.00135 0.01101 0.01235 0.24511 D6 -2.93697 0.00005 0.00130 0.01195 0.01325 -2.92372 D7 1.21144 -0.00010 -0.00169 0.00188 0.00018 1.21163 D8 -3.03603 -0.00014 -0.00192 0.00166 -0.00026 -3.03629 D9 -0.89728 0.00004 -0.00137 0.00235 0.00097 -0.89631 D10 -0.80695 0.00003 -0.00136 0.00258 0.00122 -0.80573 D11 1.22876 -0.00001 -0.00159 0.00237 0.00077 1.22954 D12 -2.91568 0.00017 -0.00104 0.00305 0.00201 -2.91367 D13 -2.93304 0.00007 -0.00132 0.00274 0.00142 -2.93162 D14 -0.89733 0.00003 -0.00155 0.00253 0.00098 -0.89635 D15 1.24142 0.00021 -0.00100 0.00321 0.00221 1.24362 D16 3.11485 0.00000 0.00000 0.00100 0.00099 3.11585 D17 -0.02560 0.00010 0.00088 0.00166 0.00254 -0.02306 D18 0.00249 0.00001 0.00006 0.00001 0.00007 0.00255 D19 -3.13796 0.00011 0.00094 0.00067 0.00161 -3.13635 D20 2.13084 -0.00003 0.00825 -0.01761 -0.00936 2.12148 D21 -0.98885 -0.00015 0.00537 -0.01787 -0.01250 -1.00135 D22 0.02673 0.00010 0.00829 -0.01612 -0.00782 0.01891 D23 -3.09296 -0.00002 0.00541 -0.01638 -0.01096 -3.10392 D24 -2.02087 0.00003 0.00849 -0.01712 -0.00863 -2.02950 D25 1.14263 -0.00008 0.00561 -0.01738 -0.01177 1.13086 D26 -3.12563 -0.00022 -0.00347 -0.00017 -0.00364 -3.12927 D27 0.01077 0.00012 0.00019 0.00171 0.00190 0.01268 D28 -0.00674 -0.00010 -0.00048 0.00010 -0.00039 -0.00713 D29 3.12966 0.00025 0.00318 0.00198 0.00516 3.13482 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.029497 0.001800 NO RMS Displacement 0.010016 0.001200 NO Predicted change in Energy=-7.925781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932885 1.653540 0.576438 2 1 0 -1.577964 0.636466 0.713718 3 1 0 -2.987473 1.651360 0.844343 4 6 0 -1.207818 2.558615 1.551610 5 6 0 -0.696074 3.746637 1.306152 6 1 0 -1.142449 2.166112 2.552258 7 1 0 -0.220064 4.317203 2.080842 8 1 0 -0.726128 4.206555 0.337295 9 6 0 -1.793607 2.024276 -0.917469 10 1 0 -2.514291 1.448173 -1.487663 11 1 0 -2.043124 3.071578 -1.055566 12 6 0 -0.404934 1.743451 -1.441762 13 6 0 -0.140040 0.939156 -2.449468 14 1 0 0.399442 2.235168 -0.925674 15 1 0 0.865141 0.760600 -2.781386 16 1 0 -0.915665 0.424361 -2.986903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085935 0.000000 3 H 1.088087 1.741778 0.000000 4 C 1.515204 2.129256 2.119082 0.000000 5 C 2.538354 3.286620 3.139102 1.316635 0.000000 6 H 2.188922 2.430991 2.566330 1.076860 2.061574 7 H 3.506007 4.154606 4.036607 2.085276 1.073441 8 H 2.833961 3.689560 3.449608 2.102924 1.072899 9 C 1.545511 2.152508 2.160640 2.593264 3.019205 10 H 2.154234 2.526194 2.388188 3.489575 4.048982 11 H 2.164814 3.045736 2.553129 2.785360 2.801421 12 C 2.532953 2.692120 3.450256 3.204589 3.412997 13 C 3.588976 3.487835 4.411837 4.446507 4.721844 14 H 2.834498 3.025490 3.865875 2.970663 2.909595 15 H 4.461084 4.266136 5.364886 5.128827 5.297337 16 H 3.904231 3.765398 4.525082 5.023793 5.432869 6 7 8 9 10 6 H 0.000000 7 H 2.387513 0.000000 8 H 3.040196 1.818873 0.000000 9 C 3.533147 4.089428 2.734280 0.000000 10 H 4.326470 5.121429 3.759876 1.084621 0.000000 11 H 3.827201 3.835646 2.227714 1.085435 1.744749 12 C 4.083475 4.366591 3.055338 1.510682 2.130419 13 C 5.246666 5.651665 4.334217 2.501757 2.611749 14 H 3.805024 3.709150 2.597761 2.203181 3.070022 15 H 5.869722 6.121140 4.912526 3.484251 3.683346 16 H 5.810975 6.428073 5.038969 2.759179 2.418991 11 12 13 14 15 11 H 0.000000 12 C 2.144000 0.000000 13 C 3.179923 1.316256 0.000000 14 H 2.585069 1.074780 2.071868 0.000000 15 H 4.095983 2.091334 1.073518 2.415552 0.000000 16 H 3.465398 2.094828 1.074916 3.042564 1.823886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656962 -1.090427 -0.206685 2 1 0 0.256810 -1.383616 -1.172694 3 1 0 1.067016 -1.991841 0.244139 4 6 0 1.799637 -0.119979 -0.426613 5 6 0 2.037520 0.993455 0.234601 6 1 0 2.486928 -0.416403 -1.200816 7 1 0 2.894735 1.599733 0.011252 8 1 0 1.402707 1.352199 1.021638 9 6 0 -0.506315 -0.573440 0.669736 10 1 0 -1.146048 -1.410364 0.928004 11 1 0 -0.110816 -0.176861 1.599508 12 6 0 -1.325019 0.478129 -0.041662 13 6 0 -2.616165 0.380048 -0.277989 14 1 0 -0.784908 1.343827 -0.379303 15 1 0 -3.155910 1.148725 -0.797846 16 1 0 -3.190237 -0.472111 0.037783 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3776410 1.9577146 1.7372700 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2095463409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689614428 A.U. after 9 cycles Convg = 0.8604D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135213 -0.000340485 0.000047351 2 1 -0.000003843 0.000144134 -0.000082935 3 1 -0.000010255 0.000103987 -0.000052408 4 6 0.000143817 0.000081771 0.000140335 5 6 0.000088821 0.000260141 -0.000087382 6 1 -0.000007665 0.000008883 -0.000027444 7 1 -0.000056091 -0.000076605 0.000061211 8 1 -0.000030003 -0.000154083 0.000062023 9 6 -0.000150574 -0.000031522 -0.000176459 10 1 0.000119578 -0.000045297 0.000070149 11 1 0.000044305 0.000002615 0.000058921 12 6 0.000041949 0.000117069 0.000093396 13 6 0.000020119 -0.000255711 -0.000199882 14 1 -0.000036814 0.000003838 -0.000058109 15 1 0.000014659 0.000074227 0.000067339 16 1 -0.000042790 0.000107039 0.000083894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340485 RMS 0.000111521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233929 RMS 0.000064603 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -7.83D-06 DEPred=-7.93D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.4000D+00 1.2554D-01 Trust test= 9.88D-01 RLast= 4.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00149 0.00218 0.00475 0.01463 0.01682 Eigenvalues --- 0.02643 0.02827 0.03009 0.03649 0.04235 Eigenvalues --- 0.04954 0.05296 0.05460 0.09103 0.09720 Eigenvalues --- 0.12987 0.13527 0.15069 0.15855 0.15995 Eigenvalues --- 0.16025 0.16086 0.16188 0.20837 0.22079 Eigenvalues --- 0.22278 0.24733 0.28020 0.28933 0.33080 Eigenvalues --- 0.36984 0.37177 0.37221 0.37229 0.37236 Eigenvalues --- 0.37237 0.37297 0.37363 0.37660 0.38471 Eigenvalues --- 0.54172 0.67815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.73865093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02239 -0.01788 -0.01411 0.00960 Iteration 1 RMS(Cart)= 0.00619860 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05212 -0.00015 -0.00001 -0.00039 -0.00041 2.05171 R2 2.05619 0.00000 0.00000 -0.00009 -0.00009 2.05610 R3 2.86332 0.00023 0.00001 0.00084 0.00085 2.86417 R4 2.92059 0.00005 0.00003 0.00038 0.00041 2.92100 R5 2.48808 0.00002 0.00000 0.00010 0.00009 2.48817 R6 2.03497 -0.00003 0.00000 -0.00011 -0.00011 2.03486 R7 2.02851 -0.00002 0.00000 -0.00003 -0.00004 2.02847 R8 2.02749 -0.00012 -0.00002 -0.00035 -0.00037 2.02712 R9 2.04964 -0.00009 -0.00001 -0.00028 -0.00030 2.04934 R10 2.05118 -0.00002 0.00001 -0.00010 -0.00009 2.05109 R11 2.85478 -0.00001 -0.00002 0.00000 -0.00002 2.85476 R12 2.48736 0.00008 0.00001 0.00016 0.00017 2.48753 R13 2.03104 -0.00005 0.00000 -0.00019 -0.00019 2.03085 R14 2.02865 -0.00002 0.00000 -0.00004 -0.00004 2.02861 R15 2.03130 -0.00006 -0.00001 -0.00016 -0.00018 2.03112 A1 1.85852 0.00007 0.00002 0.00105 0.00107 1.85959 A2 1.89831 -0.00002 0.00001 0.00028 0.00029 1.89860 A3 1.89379 -0.00007 0.00004 -0.00064 -0.00061 1.89319 A4 1.88234 -0.00002 -0.00010 -0.00010 -0.00020 1.88214 A5 1.90267 -0.00009 -0.00008 -0.00083 -0.00091 1.90176 A6 2.02160 0.00012 0.00011 0.00033 0.00044 2.02204 A7 2.22055 0.00005 0.00008 0.00023 0.00031 2.22086 A8 1.99256 -0.00003 -0.00008 -0.00009 -0.00017 1.99239 A9 2.06977 -0.00002 0.00001 -0.00016 -0.00015 2.06962 A10 2.11463 -0.00007 -0.00003 -0.00042 -0.00045 2.11418 A11 2.14630 -0.00008 -0.00002 -0.00038 -0.00040 2.14589 A12 2.02225 0.00015 0.00006 0.00080 0.00086 2.02311 A13 1.89744 -0.00006 -0.00009 -0.00077 -0.00086 1.89658 A14 1.91104 -0.00005 0.00002 -0.00022 -0.00021 1.91083 A15 1.95381 0.00013 0.00009 0.00031 0.00040 1.95420 A16 1.86802 0.00007 0.00004 0.00107 0.00111 1.86913 A17 1.90668 -0.00005 -0.00003 -0.00044 -0.00047 1.90621 A18 1.92465 -0.00004 -0.00002 0.00007 0.00005 1.92471 A19 2.17036 -0.00009 -0.00003 -0.00047 -0.00050 2.16986 A20 2.02224 0.00005 0.00003 0.00037 0.00040 2.02264 A21 2.09043 0.00003 0.00000 0.00011 0.00011 2.09054 A22 2.12560 -0.00005 -0.00002 -0.00023 -0.00025 2.12536 A23 2.12964 -0.00010 -0.00004 -0.00063 -0.00067 2.12897 A24 2.02794 0.00015 0.00006 0.00086 0.00091 2.02886 D1 2.38266 -0.00002 -0.00021 -0.00056 -0.00077 2.38189 D2 -0.78617 -0.00004 -0.00012 -0.00148 -0.00160 -0.78777 D3 -1.89158 0.00004 -0.00023 0.00077 0.00054 -1.89104 D4 1.22278 0.00002 -0.00014 -0.00016 -0.00030 1.22248 D5 0.24511 0.00000 -0.00034 -0.00017 -0.00051 0.24460 D6 -2.92372 -0.00002 -0.00025 -0.00109 -0.00134 -2.92506 D7 1.21163 -0.00003 0.00026 -0.00513 -0.00487 1.20676 D8 -3.03629 -0.00001 0.00026 -0.00440 -0.00414 -3.04043 D9 -0.89631 -0.00001 0.00031 -0.00426 -0.00395 -0.90027 D10 -0.80573 -0.00003 0.00026 -0.00558 -0.00532 -0.81105 D11 1.22954 -0.00001 0.00026 -0.00486 -0.00460 1.22494 D12 -2.91367 -0.00001 0.00031 -0.00471 -0.00441 -2.91808 D13 -2.93162 -0.00002 0.00038 -0.00503 -0.00465 -2.93627 D14 -0.89635 0.00000 0.00038 -0.00431 -0.00393 -0.90028 D15 1.24362 0.00000 0.00043 -0.00416 -0.00374 1.23989 D16 3.11585 -0.00004 0.00007 -0.00106 -0.00099 3.11485 D17 -0.02306 -0.00003 0.00003 -0.00071 -0.00068 -0.02374 D18 0.00255 -0.00002 -0.00002 -0.00010 -0.00013 0.00243 D19 -3.13635 -0.00001 -0.00006 0.00025 0.00019 -3.13616 D20 2.12148 -0.00002 -0.00053 -0.00982 -0.01035 2.11113 D21 -1.00135 -0.00003 -0.00039 -0.01046 -0.01085 -1.01220 D22 0.01891 0.00001 -0.00045 -0.00876 -0.00920 0.00970 D23 -3.10392 0.00000 -0.00030 -0.00940 -0.00971 -3.11363 D24 -2.02950 -0.00002 -0.00046 -0.00984 -0.01030 -2.03980 D25 1.13086 -0.00003 -0.00032 -0.01049 -0.01080 1.12006 D26 -3.12927 -0.00002 0.00016 -0.00080 -0.00064 -3.12991 D27 0.01268 0.00002 -0.00008 0.00122 0.00114 0.01381 D28 -0.00713 -0.00001 0.00001 -0.00013 -0.00011 -0.00724 D29 3.13482 0.00003 -0.00023 0.00189 0.00166 3.13648 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.027908 0.001800 NO RMS Displacement 0.006202 0.001200 NO Predicted change in Energy=-1.483951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933887 1.653698 0.574852 2 1 0 -1.580281 0.636131 0.710150 3 1 0 -2.988405 1.653511 0.842848 4 6 0 -1.206882 2.556815 1.551097 5 6 0 -0.693135 3.744340 1.307160 6 1 0 -1.142693 2.163362 2.551386 7 1 0 -0.216955 4.313075 2.083062 8 1 0 -0.722204 4.204921 0.338803 9 6 0 -1.795347 2.025752 -0.919019 10 1 0 -2.514187 1.447314 -1.488875 11 1 0 -2.047528 3.072476 -1.056279 12 6 0 -0.406150 1.748720 -1.443916 13 6 0 -0.139208 0.937038 -2.445254 14 1 0 0.396521 2.249936 -0.934566 15 1 0 0.866155 0.761918 -2.778382 16 1 0 -0.913746 0.414241 -2.976306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085720 0.000000 3 H 1.088039 1.742265 0.000000 4 C 1.515655 2.129706 2.119292 0.000000 5 C 2.539000 3.287007 3.139334 1.316684 0.000000 6 H 2.189162 2.431886 2.566262 1.076802 2.061478 7 H 3.506399 4.154932 4.036378 2.085040 1.073420 8 H 2.834190 3.689236 3.449554 2.102575 1.072705 9 C 1.545726 2.152091 2.160122 2.594185 3.020644 10 H 2.153675 2.523076 2.388374 3.490197 4.050972 11 H 2.164817 3.045386 2.550568 2.787652 2.805642 12 C 2.533463 2.693778 3.450564 3.203793 3.410759 13 C 3.585460 3.481927 4.409408 4.442345 4.718940 14 H 2.839832 3.035985 3.869450 2.973819 2.906189 15 H 4.458664 4.262713 5.363383 5.124795 5.293192 16 H 3.897137 3.752795 4.519507 5.017364 5.430131 6 7 8 9 10 6 H 0.000000 7 H 2.386961 0.000000 8 H 3.039786 1.819179 0.000000 9 C 3.533922 4.090924 2.735421 0.000000 10 H 4.326365 5.123339 3.762448 1.084462 0.000000 11 H 3.828898 3.839993 2.232749 1.085388 1.745298 12 C 4.083731 4.364778 3.051377 1.510672 2.129950 13 C 5.241877 5.648834 4.332427 2.501497 2.610665 14 H 3.811632 3.706613 2.587466 2.203357 3.069802 15 H 5.865658 6.116983 4.908563 3.483977 3.682296 16 H 5.802347 6.425234 5.039434 2.758010 2.416838 11 12 13 14 15 11 H 0.000000 12 C 2.143995 0.000000 13 C 3.182929 1.316345 0.000000 14 H 2.581620 1.074679 2.071927 0.000000 15 H 4.098032 2.091253 1.073496 2.415452 0.000000 16 H 3.469609 2.094447 1.074822 3.042249 1.824308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655522 -1.090993 -0.206769 2 1 0 0.253788 -1.383701 -1.172025 3 1 0 1.066110 -1.992066 0.244136 4 6 0 1.798324 -0.120257 -0.427870 5 6 0 2.037190 0.993281 0.232913 6 1 0 2.485173 -0.417221 -1.202179 7 1 0 2.894880 1.598553 0.008762 8 1 0 1.402864 1.352191 1.020002 9 6 0 -0.507059 -0.574778 0.671410 10 1 0 -1.148224 -1.411688 0.925472 11 1 0 -0.110757 -0.182336 1.602539 12 6 0 -1.324100 0.480748 -0.036007 13 6 0 -2.613331 0.380213 -0.282056 14 1 0 -0.784907 1.351517 -0.361533 15 1 0 -3.152199 1.152067 -0.798058 16 1 0 -3.186005 -0.476602 0.023158 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3625433 1.9600516 1.7387769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2173219313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615366 A.U. after 9 cycles Convg = 0.6464D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034286 -0.000000453 -0.000003929 2 1 -0.000001982 0.000032569 0.000016470 3 1 -0.000013882 0.000015979 0.000024536 4 6 0.000001710 0.000011942 -0.000010451 5 6 -0.000025098 0.000027493 0.000020699 6 1 0.000000335 -0.000033523 0.000003662 7 1 -0.000014527 -0.000026013 0.000007673 8 1 -0.000018504 -0.000025364 -0.000044970 9 6 0.000034565 -0.000026048 0.000019185 10 1 -0.000008030 -0.000005265 -0.000006314 11 1 0.000000323 0.000016491 0.000001714 12 6 0.000011909 0.000069509 -0.000011595 13 6 0.000003778 0.000015904 -0.000092495 14 1 0.000014233 -0.000055088 -0.000000034 15 1 -0.000003345 -0.000006248 0.000043698 16 1 -0.000015771 -0.000011887 0.000032152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092495 RMS 0.000026590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069056 RMS 0.000026337 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -9.37D-07 DEPred=-1.48D-06 R= 6.32D-01 SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6112D-02 Trust test= 6.32D-01 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00225 0.00582 0.01468 0.01681 Eigenvalues --- 0.02630 0.02824 0.03012 0.03642 0.04390 Eigenvalues --- 0.05020 0.05257 0.05406 0.09078 0.09857 Eigenvalues --- 0.13002 0.13627 0.14194 0.15897 0.15999 Eigenvalues --- 0.16020 0.16113 0.16196 0.21022 0.21969 Eigenvalues --- 0.22485 0.24494 0.27881 0.29129 0.32855 Eigenvalues --- 0.36870 0.37076 0.37177 0.37230 0.37236 Eigenvalues --- 0.37246 0.37280 0.37319 0.37663 0.38563 Eigenvalues --- 0.54202 0.67836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34939221D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71436 0.32265 -0.03279 -0.02000 0.01579 Iteration 1 RMS(Cart)= 0.00261610 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05171 -0.00003 0.00010 -0.00021 -0.00011 2.05160 R2 2.05610 0.00002 0.00002 0.00004 0.00006 2.05616 R3 2.86417 -0.00007 -0.00023 0.00010 -0.00013 2.86404 R4 2.92100 0.00002 -0.00008 0.00009 0.00001 2.92101 R5 2.48817 -0.00004 -0.00003 -0.00003 -0.00006 2.48811 R6 2.03486 0.00002 0.00003 0.00000 0.00003 2.03489 R7 2.02847 -0.00001 0.00000 -0.00004 -0.00004 2.02843 R8 2.02712 0.00003 0.00007 -0.00001 0.00006 2.02718 R9 2.04934 0.00001 0.00006 -0.00005 0.00001 2.04935 R10 2.05109 0.00002 0.00004 -0.00003 0.00001 2.05110 R11 2.85476 0.00002 -0.00003 0.00004 0.00001 2.85477 R12 2.48753 0.00001 -0.00003 0.00006 0.00003 2.48756 R13 2.03085 -0.00002 0.00005 -0.00005 0.00000 2.03085 R14 2.02861 -0.00002 0.00001 -0.00004 -0.00004 2.02858 R15 2.03112 0.00000 0.00003 -0.00004 -0.00001 2.03111 A1 1.85959 0.00000 -0.00028 0.00034 0.00007 1.85966 A2 1.89860 0.00001 -0.00006 0.00003 -0.00003 1.89858 A3 1.89319 0.00001 0.00024 -0.00010 0.00014 1.89333 A4 1.88214 -0.00003 -0.00012 -0.00006 -0.00018 1.88197 A5 1.90176 0.00003 0.00012 0.00001 0.00013 1.90190 A6 2.02204 0.00000 0.00006 -0.00018 -0.00012 2.02192 A7 2.22086 -0.00007 0.00005 -0.00037 -0.00032 2.22054 A8 1.99239 0.00001 -0.00011 0.00016 0.00006 1.99244 A9 2.06962 0.00006 0.00006 0.00019 0.00025 2.06987 A10 2.11418 -0.00001 0.00007 -0.00011 -0.00004 2.11413 A11 2.14589 -0.00004 0.00007 -0.00034 -0.00026 2.14563 A12 2.02311 0.00005 -0.00014 0.00045 0.00031 2.02342 A13 1.89658 -0.00001 0.00009 0.00001 0.00010 1.89668 A14 1.91083 -0.00003 0.00008 -0.00015 -0.00007 1.91076 A15 1.95420 0.00005 0.00004 0.00000 0.00004 1.95424 A16 1.86913 0.00001 -0.00026 0.00020 -0.00006 1.86907 A17 1.90621 -0.00003 0.00007 -0.00008 -0.00002 1.90619 A18 1.92471 0.00000 -0.00004 0.00004 0.00000 1.92471 A19 2.16986 -0.00005 0.00009 -0.00024 -0.00015 2.16972 A20 2.02264 0.00006 -0.00007 0.00024 0.00017 2.02281 A21 2.09054 -0.00001 -0.00003 0.00000 -0.00003 2.09051 A22 2.12536 -0.00002 0.00004 -0.00016 -0.00012 2.12524 A23 2.12897 -0.00002 0.00012 -0.00023 -0.00011 2.12885 A24 2.02886 0.00003 -0.00016 0.00039 0.00023 2.02909 D1 2.38189 0.00003 -0.00012 0.00270 0.00257 2.38447 D2 -0.78777 0.00002 0.00027 0.00205 0.00232 -0.78546 D3 -1.89104 0.00001 -0.00054 0.00309 0.00255 -1.88849 D4 1.22248 0.00000 -0.00015 0.00244 0.00229 1.22477 D5 0.24460 0.00002 -0.00043 0.00293 0.00250 0.24710 D6 -2.92506 0.00001 -0.00004 0.00228 0.00224 -2.92282 D7 1.20676 0.00002 0.00180 -0.00002 0.00177 1.20854 D8 -3.04043 0.00001 0.00159 0.00014 0.00172 -3.03871 D9 -0.90027 0.00003 0.00163 0.00007 0.00170 -0.89857 D10 -0.81105 0.00000 0.00193 -0.00039 0.00155 -0.80950 D11 1.22494 -0.00001 0.00172 -0.00022 0.00150 1.22644 D12 -2.91808 0.00001 0.00176 -0.00029 0.00147 -2.91661 D13 -2.93627 0.00003 0.00195 -0.00019 0.00176 -2.93451 D14 -0.90028 0.00002 0.00174 -0.00003 0.00171 -0.89857 D15 1.23989 0.00004 0.00178 -0.00009 0.00169 1.24157 D16 3.11485 -0.00001 0.00040 -0.00075 -0.00035 3.11450 D17 -0.02374 -0.00001 0.00026 -0.00097 -0.00071 -0.02444 D18 0.00243 0.00000 0.00000 -0.00008 -0.00008 0.00235 D19 -3.13616 0.00000 -0.00014 -0.00029 -0.00044 -3.13659 D20 2.11113 0.00000 0.00224 0.00027 0.00251 2.11365 D21 -1.01220 0.00002 0.00257 0.00034 0.00291 -1.00929 D22 0.00970 -0.00001 0.00206 0.00031 0.00237 0.01207 D23 -3.11363 0.00002 0.00239 0.00038 0.00277 -3.11086 D24 -2.03980 0.00000 0.00235 0.00010 0.00245 -2.03735 D25 1.12006 0.00002 0.00268 0.00017 0.00285 1.12291 D26 -3.12991 0.00004 0.00039 0.00015 0.00054 -3.12937 D27 0.01381 -0.00001 -0.00047 0.00049 0.00002 0.01383 D28 -0.00724 0.00002 0.00005 0.00008 0.00012 -0.00712 D29 3.13648 -0.00004 -0.00081 0.00041 -0.00039 3.13609 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010255 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-3.861421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933082 1.653785 0.575137 2 1 0 -1.579370 0.636368 0.710839 3 1 0 -2.987696 1.653595 0.842884 4 6 0 -1.206637 2.557213 1.551404 5 6 0 -0.695464 3.745856 1.307668 6 1 0 -1.140782 2.163048 2.551319 7 1 0 -0.219674 4.315031 2.083459 8 1 0 -0.726218 4.206592 0.339400 9 6 0 -1.793979 2.025704 -0.918722 10 1 0 -2.513659 1.448422 -1.488705 11 1 0 -2.044648 3.072813 -1.055864 12 6 0 -0.405183 1.746721 -1.443660 13 6 0 -0.139841 0.936750 -2.446827 14 1 0 0.398558 2.244509 -0.932641 15 1 0 0.865273 0.759717 -2.779626 16 1 0 -0.915531 0.417124 -2.979300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085663 0.000000 3 H 1.088072 1.742288 0.000000 4 C 1.515587 2.129584 2.119127 0.000000 5 C 2.538713 3.287310 3.138138 1.316653 0.000000 6 H 2.189151 2.431148 2.566979 1.076816 2.061614 7 H 3.506143 4.155168 4.035371 2.084971 1.073400 8 H 2.833534 3.689489 3.447546 2.102428 1.072738 9 C 1.545732 2.152157 2.160250 2.594030 3.020343 10 H 2.153761 2.523949 2.388119 3.489984 4.050153 11 H 2.164775 3.045322 2.551228 2.786746 2.803492 12 C 2.533506 2.693226 3.450555 3.204627 3.413299 13 C 3.586379 3.483292 4.409800 4.444076 4.721867 14 H 2.838819 3.033042 3.868900 2.974041 2.910312 15 H 4.459213 4.263196 5.363484 5.126561 5.297065 16 H 3.898559 3.755779 4.520157 5.019164 5.432033 6 7 8 9 10 6 H 0.000000 7 H 2.387124 0.000000 8 H 3.039822 1.819365 0.000000 9 C 3.533654 4.090543 2.734822 0.000000 10 H 4.326346 5.122516 3.760905 1.084469 0.000000 11 H 3.828369 3.837836 2.229455 1.085394 1.745271 12 C 4.083417 4.367059 3.055050 1.510678 2.129949 13 C 5.242819 5.651783 4.335754 2.501419 2.610520 14 H 3.809748 3.710274 2.594798 2.203472 3.069848 15 H 5.866223 6.121026 4.913462 3.483864 3.682115 16 H 5.804027 6.427241 5.040801 2.757750 2.416498 11 12 13 14 15 11 H 0.000000 12 C 2.144004 0.000000 13 C 3.182112 1.316360 0.000000 14 H 2.582736 1.074678 2.071923 0.000000 15 H 4.097488 2.091181 1.073476 2.415322 0.000000 16 H 3.468025 2.094391 1.074818 3.042200 1.824419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655591 -1.090552 -0.206414 2 1 0 0.253969 -1.384016 -1.171423 3 1 0 1.066074 -1.991273 0.245367 4 6 0 1.798619 -0.120352 -0.428229 5 6 0 2.038833 0.992267 0.233550 6 1 0 2.484302 -0.417034 -1.203698 7 1 0 2.896647 1.597240 0.009163 8 1 0 1.405179 1.350616 1.021482 9 6 0 -0.506857 -0.573101 0.671222 10 1 0 -1.147426 -1.409781 0.927564 11 1 0 -0.110244 -0.178377 1.601260 12 6 0 -1.324920 0.480397 -0.038048 13 6 0 -2.614785 0.379562 -0.280711 14 1 0 -0.786061 1.349598 -0.368281 15 1 0 -3.154313 1.149650 -0.798615 16 1 0 -3.187014 -0.475945 0.028958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722912 1.9581656 1.7379189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2060814528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615725 A.U. after 9 cycles Convg = 0.2314D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000869 -0.000009643 -0.000005490 2 1 -0.000008274 -0.000007477 0.000003382 3 1 0.000001338 0.000001248 -0.000001654 4 6 0.000001587 -0.000000228 0.000004646 5 6 0.000023370 0.000020689 -0.000003682 6 1 -0.000005445 -0.000004439 -0.000000266 7 1 -0.000000959 -0.000003321 -0.000001756 8 1 -0.000008267 -0.000001436 0.000002852 9 6 0.000003995 0.000002796 0.000014861 10 1 -0.000000065 -0.000003056 -0.000004351 11 1 -0.000008368 -0.000001877 -0.000010432 12 6 -0.000004442 0.000014457 0.000000408 13 6 0.000002939 0.000018350 -0.000033234 14 1 0.000003182 -0.000008821 0.000013329 15 1 -0.000000742 -0.000003900 0.000007970 16 1 -0.000000720 -0.000013343 0.000013416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033234 RMS 0.000009419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020353 RMS 0.000005841 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -3.60D-07 DEPred=-3.86D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00168 0.00201 0.00718 0.01488 0.01698 Eigenvalues --- 0.02657 0.02831 0.03054 0.03657 0.04381 Eigenvalues --- 0.04965 0.05230 0.05418 0.09129 0.09856 Eigenvalues --- 0.13002 0.13517 0.13772 0.15889 0.15996 Eigenvalues --- 0.16006 0.16110 0.16214 0.21023 0.21940 Eigenvalues --- 0.22621 0.24868 0.27890 0.29269 0.32822 Eigenvalues --- 0.36918 0.37040 0.37216 0.37230 0.37237 Eigenvalues --- 0.37246 0.37292 0.37319 0.37675 0.38564 Eigenvalues --- 0.54263 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.73510563D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91529 0.05449 0.00655 0.01723 0.00645 Iteration 1 RMS(Cart)= 0.00061167 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05160 0.00000 0.00002 -0.00001 0.00001 2.05161 R2 2.05616 0.00000 0.00000 0.00001 0.00001 2.05617 R3 2.86404 0.00001 0.00000 0.00004 0.00004 2.86408 R4 2.92101 0.00000 -0.00006 0.00006 0.00000 2.92101 R5 2.48811 0.00002 0.00001 0.00000 0.00001 2.48812 R6 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R7 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R8 2.02718 0.00000 0.00001 -0.00002 -0.00001 2.02717 R9 2.04935 0.00000 0.00001 0.00002 0.00002 2.04938 R10 2.05110 0.00000 0.00001 0.00001 0.00002 2.05112 R11 2.85477 0.00000 0.00002 -0.00003 -0.00002 2.85475 R12 2.48756 0.00001 0.00000 -0.00001 0.00000 2.48756 R13 2.03085 0.00000 0.00001 0.00000 0.00001 2.03085 R14 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03112 A1 1.85966 0.00000 -0.00004 -0.00001 -0.00005 1.85961 A2 1.89858 0.00000 -0.00001 0.00000 0.00000 1.89857 A3 1.89333 0.00001 0.00003 0.00001 0.00004 1.89336 A4 1.88197 0.00001 0.00002 -0.00004 -0.00002 1.88195 A5 1.90190 0.00000 0.00002 -0.00006 -0.00003 1.90186 A6 2.02192 -0.00001 -0.00003 0.00009 0.00006 2.02197 A7 2.22054 0.00001 0.00000 0.00007 0.00006 2.22060 A8 1.99244 -0.00001 -0.00001 -0.00007 -0.00008 1.99236 A9 2.06987 0.00000 0.00001 0.00000 0.00002 2.06988 A10 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A11 2.14563 0.00000 0.00000 -0.00002 -0.00002 2.14561 A12 2.02342 0.00000 0.00000 0.00002 0.00002 2.02344 A13 1.89668 0.00000 0.00004 -0.00002 0.00002 1.89670 A14 1.91076 0.00001 0.00000 0.00004 0.00004 1.91080 A15 1.95424 -0.00001 0.00001 0.00001 0.00003 1.95427 A16 1.86907 0.00000 -0.00003 -0.00005 -0.00008 1.86899 A17 1.90619 0.00000 -0.00001 -0.00002 -0.00003 1.90617 A18 1.92471 0.00000 -0.00001 0.00003 0.00001 1.92472 A19 2.16972 0.00000 0.00002 0.00000 0.00002 2.16974 A20 2.02281 0.00000 -0.00003 0.00000 -0.00003 2.02278 A21 2.09051 0.00000 0.00001 0.00000 0.00000 2.09051 A22 2.12524 0.00000 0.00000 -0.00001 -0.00002 2.12522 A23 2.12885 0.00000 0.00001 -0.00001 0.00000 2.12885 A24 2.02909 0.00000 -0.00001 0.00003 0.00002 2.02911 D1 2.38447 0.00000 -0.00050 0.00131 0.00081 2.38528 D2 -0.78546 0.00000 -0.00047 0.00108 0.00062 -0.78484 D3 -1.88849 0.00000 -0.00054 0.00128 0.00074 -1.88775 D4 1.22477 0.00000 -0.00051 0.00105 0.00054 1.22532 D5 0.24710 0.00000 -0.00052 0.00124 0.00072 0.24783 D6 -2.92282 0.00000 -0.00048 0.00101 0.00053 -2.92229 D7 1.20854 0.00000 -0.00005 -0.00092 -0.00097 1.20757 D8 -3.03871 0.00000 -0.00006 -0.00097 -0.00103 -3.03974 D9 -0.89857 -0.00001 -0.00007 -0.00090 -0.00097 -0.89953 D10 -0.80950 0.00000 -0.00003 -0.00088 -0.00091 -0.81041 D11 1.22644 0.00000 -0.00004 -0.00093 -0.00097 1.22547 D12 -2.91661 0.00000 -0.00005 -0.00086 -0.00091 -2.91751 D13 -2.93451 0.00000 -0.00005 -0.00085 -0.00090 -2.93541 D14 -0.89857 0.00000 -0.00007 -0.00090 -0.00096 -0.89953 D15 1.24157 -0.00001 -0.00007 -0.00083 -0.00090 1.24067 D16 3.11450 0.00000 0.00004 -0.00023 -0.00019 3.11431 D17 -0.02444 0.00001 0.00006 0.00008 0.00013 -0.02431 D18 0.00235 0.00000 0.00001 0.00001 0.00001 0.00236 D19 -3.13659 0.00001 0.00002 0.00031 0.00034 -3.13626 D20 2.11365 0.00000 0.00064 0.00040 0.00104 2.11469 D21 -1.00929 0.00000 0.00060 0.00059 0.00119 -1.00810 D22 0.01207 0.00000 0.00059 0.00042 0.00101 0.01308 D23 -3.11086 0.00000 0.00055 0.00061 0.00116 -3.10970 D24 -2.03735 0.00000 0.00065 0.00047 0.00112 -2.03623 D25 1.12291 0.00001 0.00061 0.00066 0.00127 1.12417 D26 -3.12937 0.00001 -0.00006 0.00029 0.00023 -3.12914 D27 0.01383 -0.00001 -0.00009 -0.00034 -0.00043 0.01340 D28 -0.00712 0.00000 -0.00002 0.00009 0.00007 -0.00704 D29 3.13609 -0.00002 -0.00005 -0.00054 -0.00059 3.13550 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.729668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0857 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5156 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5457 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3167 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0727 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5507 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7805 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4795 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8287 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.9706 -DE/DX = 0.0 ! ! A6 A(4,1,9) 115.8473 -DE/DX = 0.0 ! ! A7 A(1,4,5) 127.2275 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.1587 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.5948 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.131 -DE/DX = 0.0 ! ! A11 A(4,5,8) 122.9357 -DE/DX = 0.0 ! ! A12 A(7,5,8) 115.9332 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.6718 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.4785 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.97 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0898 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2168 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2776 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.3156 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.8985 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7774 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7672 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9744 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2584 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 136.6199 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -45.0033 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -108.2025 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 70.1743 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 14.1581 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -167.4652 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 69.244 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -174.1051 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -51.484 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -46.3812 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 70.2697 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -167.1092 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -168.1352 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -51.4843 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 71.1368 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 178.4478 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -1.4004 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.1346 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.7136 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) 121.103 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) -57.8279 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 0.6916 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -178.2392 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -116.7314 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 64.3378 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.2998 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.7926 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4079 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933082 1.653785 0.575137 2 1 0 -1.579370 0.636368 0.710839 3 1 0 -2.987696 1.653595 0.842884 4 6 0 -1.206637 2.557213 1.551404 5 6 0 -0.695464 3.745856 1.307668 6 1 0 -1.140782 2.163048 2.551319 7 1 0 -0.219674 4.315031 2.083459 8 1 0 -0.726218 4.206592 0.339400 9 6 0 -1.793979 2.025704 -0.918722 10 1 0 -2.513659 1.448422 -1.488705 11 1 0 -2.044648 3.072813 -1.055864 12 6 0 -0.405183 1.746721 -1.443660 13 6 0 -0.139841 0.936750 -2.446827 14 1 0 0.398558 2.244509 -0.932641 15 1 0 0.865273 0.759717 -2.779626 16 1 0 -0.915531 0.417124 -2.979300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085663 0.000000 3 H 1.088072 1.742288 0.000000 4 C 1.515587 2.129584 2.119127 0.000000 5 C 2.538713 3.287310 3.138138 1.316653 0.000000 6 H 2.189151 2.431148 2.566979 1.076816 2.061614 7 H 3.506143 4.155168 4.035371 2.084971 1.073400 8 H 2.833534 3.689489 3.447546 2.102428 1.072738 9 C 1.545732 2.152157 2.160250 2.594030 3.020343 10 H 2.153761 2.523949 2.388119 3.489984 4.050153 11 H 2.164775 3.045322 2.551228 2.786746 2.803492 12 C 2.533506 2.693226 3.450555 3.204627 3.413299 13 C 3.586379 3.483292 4.409800 4.444076 4.721867 14 H 2.838819 3.033042 3.868900 2.974041 2.910312 15 H 4.459213 4.263196 5.363484 5.126561 5.297065 16 H 3.898559 3.755779 4.520157 5.019164 5.432033 6 7 8 9 10 6 H 0.000000 7 H 2.387124 0.000000 8 H 3.039822 1.819365 0.000000 9 C 3.533654 4.090543 2.734822 0.000000 10 H 4.326346 5.122516 3.760905 1.084469 0.000000 11 H 3.828369 3.837836 2.229455 1.085394 1.745271 12 C 4.083417 4.367059 3.055050 1.510678 2.129949 13 C 5.242819 5.651783 4.335754 2.501419 2.610520 14 H 3.809748 3.710274 2.594798 2.203472 3.069848 15 H 5.866223 6.121026 4.913462 3.483864 3.682115 16 H 5.804027 6.427241 5.040801 2.757750 2.416498 11 12 13 14 15 11 H 0.000000 12 C 2.144004 0.000000 13 C 3.182112 1.316360 0.000000 14 H 2.582736 1.074678 2.071923 0.000000 15 H 4.097488 2.091181 1.073476 2.415322 0.000000 16 H 3.468025 2.094391 1.074818 3.042200 1.824419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655591 -1.090552 -0.206414 2 1 0 0.253969 -1.384016 -1.171423 3 1 0 1.066074 -1.991273 0.245367 4 6 0 1.798619 -0.120352 -0.428229 5 6 0 2.038833 0.992267 0.233550 6 1 0 2.484302 -0.417034 -1.203698 7 1 0 2.896647 1.597240 0.009163 8 1 0 1.405179 1.350616 1.021482 9 6 0 -0.506857 -0.573101 0.671222 10 1 0 -1.147426 -1.409781 0.927564 11 1 0 -0.110244 -0.178377 1.601260 12 6 0 -1.324920 0.480397 -0.038048 13 6 0 -2.614785 0.379562 -0.280711 14 1 0 -0.786061 1.349598 -0.368281 15 1 0 -3.154313 1.149650 -0.798615 16 1 0 -3.187014 -0.475945 0.028958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722912 1.9581656 1.7379189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62568 -0.60941 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52494 -0.50017 -0.47581 Alpha occ. eigenvalues -- -0.46447 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18848 0.19532 0.27461 0.29108 0.30966 Alpha virt. eigenvalues -- 0.32088 0.33599 0.35587 0.37047 0.38341 Alpha virt. eigenvalues -- 0.38585 0.40856 0.41995 0.51306 0.51739 Alpha virt. eigenvalues -- 0.59879 0.62286 0.84388 0.91486 0.93318 Alpha virt. eigenvalues -- 0.96477 0.98610 1.01173 1.03130 1.05966 Alpha virt. eigenvalues -- 1.07264 1.10377 1.11515 1.12183 1.13773 Alpha virt. eigenvalues -- 1.18136 1.20421 1.30076 1.33296 1.33918 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39457 1.40807 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47210 1.59961 1.64436 1.66543 Alpha virt. eigenvalues -- 1.73580 1.75848 1.99735 2.06050 2.29500 Alpha virt. eigenvalues -- 2.54716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452517 0.381802 0.384883 0.264564 -0.069924 -0.040843 2 H 0.381802 0.505599 -0.026777 -0.047597 0.001859 -0.001423 3 H 0.384883 -0.026777 0.502888 -0.049787 -0.000073 0.000123 4 C 0.264564 -0.047597 -0.049787 5.257811 0.543330 0.403748 5 C -0.069924 0.001859 -0.000073 0.543330 5.213193 -0.045098 6 H -0.040843 -0.001423 0.000123 0.403748 -0.045098 0.460182 7 H 0.002439 -0.000046 -0.000059 -0.051111 0.397770 -0.002687 8 H -0.002593 0.000039 0.000066 -0.051206 0.398276 0.002263 9 C 0.254565 -0.042950 -0.039093 -0.071678 -0.004273 0.002176 10 H -0.039845 -0.000652 -0.002528 0.003142 -0.000040 -0.000028 11 H -0.046601 0.003362 -0.000841 -0.002218 0.000830 0.000006 12 C -0.092516 -0.001040 0.003913 0.002006 -0.000779 -0.000077 13 C 0.000540 0.000801 -0.000017 0.000150 0.000082 0.000000 14 H -0.001407 0.000056 0.000018 0.002479 0.001909 -0.000002 15 H -0.000076 -0.000012 0.000001 0.000001 0.000000 0.000000 16 H 0.000034 0.000054 -0.000002 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.002439 -0.002593 0.254565 -0.039845 -0.046601 -0.092516 2 H -0.000046 0.000039 -0.042950 -0.000652 0.003362 -0.001040 3 H -0.000059 0.000066 -0.039093 -0.002528 -0.000841 0.003913 4 C -0.051111 -0.051206 -0.071678 0.003142 -0.002218 0.002006 5 C 0.397770 0.398276 -0.004273 -0.000040 0.000830 -0.000779 6 H -0.002687 0.002263 0.002176 -0.000028 0.000006 -0.000077 7 H 0.463670 -0.022119 0.000041 0.000000 -0.000023 -0.000007 8 H -0.022119 0.465386 -0.000064 0.000021 0.001450 -0.000087 9 C 0.000041 -0.000064 5.435359 0.396053 0.384667 0.270665 10 H 0.000000 0.000021 0.396053 0.491197 -0.023886 -0.051087 11 H -0.000023 0.001450 0.384667 -0.023886 0.507650 -0.047941 12 C -0.000007 -0.000087 0.270665 -0.051087 -0.047941 5.292454 13 C 0.000000 0.000026 -0.080312 0.001764 0.000440 0.543247 14 H 0.000034 0.000121 -0.037762 0.002104 -0.000479 0.396228 15 H 0.000000 0.000000 0.002684 0.000067 -0.000063 -0.051673 16 H 0.000000 0.000000 -0.001779 0.002424 0.000082 -0.054723 13 14 15 16 1 C 0.000540 -0.001407 -0.000076 0.000034 2 H 0.000801 0.000056 -0.000012 0.000054 3 H -0.000017 0.000018 0.000001 -0.000002 4 C 0.000150 0.002479 0.000001 -0.000001 5 C 0.000082 0.001909 0.000000 0.000000 6 H 0.000000 -0.000002 0.000000 0.000000 7 H 0.000000 0.000034 0.000000 0.000000 8 H 0.000026 0.000121 0.000000 0.000000 9 C -0.080312 -0.037762 0.002684 -0.001779 10 H 0.001764 0.002104 0.000067 0.002424 11 H 0.000440 -0.000479 -0.000063 0.000082 12 C 0.543247 0.396228 -0.051673 -0.054723 13 C 5.197633 -0.039354 0.396614 0.399622 14 H -0.039354 0.440946 -0.001927 0.002184 15 H 0.396614 -0.001927 0.467614 -0.021929 16 H 0.399622 0.002184 -0.021929 0.472487 Mulliken atomic charges: 1 1 C -0.447539 2 H 0.226925 3 H 0.227285 4 C -0.203633 5 C -0.437061 6 H 0.221660 7 H 0.212097 8 H 0.208422 9 C -0.468300 10 H 0.221295 11 H 0.223567 12 C -0.208582 13 C -0.421236 14 H 0.234852 15 H 0.208700 16 H 0.201548 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006671 4 C 0.018027 5 C -0.016542 9 C -0.023439 12 C 0.026269 13 C -0.010987 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2276 Y= -0.3780 Z= -0.0424 Tot= 0.4433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7181 YY= -37.6406 ZZ= -40.0141 XY= 0.8769 XZ= -0.6985 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0728 YY= 1.1504 ZZ= -1.2232 XY= 0.8769 XZ= -0.6985 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4424 YYY= -0.5150 ZZZ= 0.6893 XYY= 1.0233 XXY= 1.1162 XXZ= -6.7558 XZZ= 2.3320 YZZ= -0.7202 YYZ= 0.3037 XYZ= 4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1613 YYYY= -195.4712 ZZZZ= -100.8994 XXXY= 13.6601 XXXZ= -6.6409 YYYX= 2.3294 YYYZ= -2.2287 ZZZX= -2.7102 ZZZY= 2.5327 XXYY= -146.2841 XXZZ= -145.7777 YYZZ= -49.1392 XXYZ= -6.1491 YYXZ= 3.9299 ZZXY= -1.4528 N-N= 2.192060814528D+02 E-N=-9.765999638808D+02 KE= 2.312732232842D+02 1|1|UNPC-CHWS-272|FOpt|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||gauche5_opt_321G_mon||0,1|C,-1.9330817214,1.6 537845727,0.5751366372|H,-1.5793699027,0.6363681367,0.7108386181|H,-2. 9876960705,1.6535947705,0.842883597|C,-1.2066374801,2.5572134494,1.551 4040466|C,-0.6954636952,3.7458557486,1.3076684101|H,-1.1407823244,2.16 30483288,2.5513186456|H,-0.2196742063,4.3150311236,2.0834591461|H,-0.7 26218219,4.2065916342,0.3393997073|C,-1.793979194,2.0257040809,-0.9187 217667|H,-2.513658702,1.4484219256,-1.4887048328|H,-2.0446476821,3.072 8134686,-1.0558639361|C,-0.4051825528,1.7467211527,-1.4436601644|C,-0. 1398412465,0.9367498098,-2.446827037|H,0.3985583107,2.2445090921,-0.93 26413911|H,0.8652734434,0.7597171049,-2.7796258364|H,-0.9155312172,0.4 171240809,-2.9793000735||Version=EM64W-G09RevC.01|State=1-A|HF=-231.68 96157|RMSD=2.314e-009|RMSF=9.419e-006|Dipole=-0.1278847,-0.0537399,0.1 057087|Quadrupole=0.0324262,-0.1647199,0.1322938,1.1034833,0.3596098,0 .3249791|PG=C01 [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 20:38:33 2013.