Entering Link 1 = C:\G09W\l1.exe PID= 328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %mem=250MB %chk=D:\Yr3PhysicalComputational\ANTI_1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.57316 -1.45945 -0.23953 C 1.70031 -0.24479 -2.24755 C 1.59496 0.29175 -1.05035 C 0.29139 0.62017 -0.36518 C -0.29139 -0.62017 0.36518 C -1.79991 -0.59151 0.37775 H -3.64361 -1.38572 -0.21052 H 2.65436 -0.44591 -2.69644 H 2.48495 0.54247 -0.49821 H 0.44045 1.42231 0.3497 H 0.0579 -1.52336 -0.12364 H -2.2436 0.221 0.92799 H -2.1674 -2.28306 -0.79799 H 0.83551 -0.50861 -2.82839 H 0.08792 -0.62712 1.3823 H -0.43634 0.9596 -1.09568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3162 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,13) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0734 estimate D2E/DX2 ! ! R6 R(2,14) 1.0746 estimate D2E/DX2 ! ! R7 R(3,4) 1.5088 estimate D2E/DX2 ! ! R8 R(3,9) 1.0769 estimate D2E/DX2 ! ! R9 R(4,5) 1.5529 estimate D2E/DX2 ! ! R10 R(4,10) 1.0848 estimate D2E/DX2 ! ! R11 R(4,16) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.5088 estimate D2E/DX2 ! ! R13 R(5,11) 1.0848 estimate D2E/DX2 ! ! R14 R(5,15) 1.0856 estimate D2E/DX2 ! ! R15 R(6,12) 1.0769 estimate D2E/DX2 ! ! A1 A(6,1,7) 121.8655 estimate D2E/DX2 ! ! A2 A(6,1,13) 121.8239 estimate D2E/DX2 ! ! A3 A(7,1,13) 116.3104 estimate D2E/DX2 ! ! A4 A(3,2,8) 121.8655 estimate D2E/DX2 ! ! A5 A(3,2,14) 121.8239 estimate D2E/DX2 ! ! A6 A(8,2,14) 116.3104 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.8161 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.677 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.4988 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.3431 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.9682 estimate D2E/DX2 ! ! A12 A(3,4,16) 109.9778 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4052 estimate D2E/DX2 ! ! A14 A(5,4,16) 108.3398 estimate D2E/DX2 ! ! A15 A(10,4,16) 107.7203 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3431 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4052 estimate D2E/DX2 ! ! A18 A(4,5,15) 108.3398 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.9682 estimate D2E/DX2 ! ! A20 A(6,5,15) 109.9778 estimate D2E/DX2 ! ! A21 A(11,5,15) 107.7203 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8161 estimate D2E/DX2 ! ! A23 A(1,6,12) 119.677 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.4988 estimate D2E/DX2 ! ! D1 D(7,1,6,5) -179.0951 estimate D2E/DX2 ! ! D2 D(7,1,6,12) -0.1791 estimate D2E/DX2 ! ! D3 D(13,1,6,5) 1.1017 estimate D2E/DX2 ! ! D4 D(13,1,6,12) -179.9823 estimate D2E/DX2 ! ! D5 D(8,2,3,4) 179.0951 estimate D2E/DX2 ! ! D6 D(8,2,3,9) 0.1791 estimate D2E/DX2 ! ! D7 D(14,2,3,4) -1.1017 estimate D2E/DX2 ! ! D8 D(14,2,3,9) 179.9823 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 84.33 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -154.2368 estimate D2E/DX2 ! ! D11 D(2,3,4,16) -35.7693 estimate D2E/DX2 ! ! D12 D(9,3,4,5) -96.7134 estimate D2E/DX2 ! ! D13 D(9,3,4,10) 24.7198 estimate D2E/DX2 ! ! D14 D(9,3,4,16) 143.1873 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -148.44 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -26.6793 estimate D2E/DX2 ! ! D17 D(3,4,5,15) 90.4977 estimate D2E/DX2 ! ! D18 D(10,4,5,6) 89.7993 estimate D2E/DX2 ! ! D19 D(10,4,5,11) -148.44 estimate D2E/DX2 ! ! D20 D(10,4,5,15) -31.263 estimate D2E/DX2 ! ! D21 D(16,4,5,6) -27.3777 estimate D2E/DX2 ! ! D22 D(16,4,5,11) 94.383 estimate D2E/DX2 ! ! D23 D(16,4,5,15) -148.44 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 114.6409 estimate D2E/DX2 ! ! D25 D(4,5,6,12) -64.3157 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -6.7922 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 174.2511 estimate D2E/DX2 ! ! D28 D(15,5,6,1) -125.2598 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 55.7836 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 -2.573155 -1.459445 -0.239534 2 6 0 1.700311 -0.244794 -2.247547 3 6 0 1.594962 0.291749 -1.050348 4 6 0 0.291391 0.620167 -0.365181 5 6 0 -0.291391 -0.620167 0.365181 6 6 0 -1.799910 -0.591507 0.377749 7 1 0 -3.643614 -1.385719 -0.210516 8 1 0 2.654360 -0.445907 -2.696438 9 1 0 2.484951 0.542466 -0.498214 10 1 0 0.440448 1.422314 0.349697 11 1 0 0.057902 -1.523358 -0.123643 12 1 0 -2.243602 0.221000 0.927987 13 1 0 -2.167399 -2.283059 -0.797991 14 1 0 0.835511 -0.508607 -2.828388 15 1 0 0.087919 -0.627119 1.382296 16 1 0 -0.436344 0.959599 -1.095685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.875449 0.000000 3 C 4.593179 1.316154 0.000000 4 C 3.542061 2.505297 1.508844 0.000000 5 C 2.505297 3.306680 2.528565 1.552898 0.000000 6 C 1.316154 4.389070 3.787447 2.528565 1.508844 7 H 1.073387 5.831701 5.564341 4.419476 3.486387 8 H 5.864346 1.073387 2.091907 3.486387 4.252214 9 H 5.446007 2.072584 1.076936 2.198963 3.131332 10 H 4.211120 3.333494 2.138038 1.084762 2.169691 11 H 2.634384 2.973752 2.552635 2.169691 1.084762 12 H 2.072584 5.084823 4.318957 2.873640 2.198963 13 H 1.074640 4.605965 4.566035 3.829059 2.763618 14 H 4.384662 1.074640 2.092549 2.763618 3.388397 15 H 3.225587 3.990206 3.005537 2.156571 1.085563 16 H 3.339271 2.709731 2.138757 1.085563 2.156571 6 7 8 9 10 6 C 0.000000 7 H 2.091907 0.000000 8 H 5.414088 6.835754 0.000000 9 H 4.518101 6.431172 2.416147 0.000000 10 H 3.012552 4.987830 4.203641 2.381822 0.000000 11 H 2.138038 3.705093 3.810744 3.209127 3.007886 12 H 1.076936 2.416147 6.129540 4.949404 2.996948 13 H 2.092549 1.824707 5.498053 5.451405 4.674168 14 H 4.151100 5.261667 1.824707 3.042223 3.739619 15 H 2.138757 4.127573 4.822399 3.263435 2.321791 16 H 2.536976 4.070703 3.753706 3.010803 1.752712 11 12 13 14 15 11 H 0.000000 12 H 3.073375 0.000000 13 H 2.446192 3.042223 0.000000 14 H 2.991662 4.911579 4.035921 0.000000 15 H 1.752712 2.522240 3.547146 4.278177 0.000000 16 H 2.711866 2.811931 3.687818 2.602979 2.988798 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 2.521902 0.831476 -0.052852 2 6 0 -2.351287 0.979906 -0.053117 3 6 0 -1.937250 -0.264955 0.052509 4 6 0 -0.609193 -0.776569 -0.448617 5 6 0 0.519417 -0.530265 0.589200 6 6 0 1.847430 -0.298165 -0.088384 7 1 0 3.457813 0.949019 -0.565117 8 1 0 -3.313348 1.289716 0.308293 9 1 0 -2.575169 -1.002019 0.510316 10 1 0 -0.677594 -1.838014 -0.661605 11 1 0 0.262844 0.325547 1.204395 12 1 0 2.235317 -1.133437 -0.646645 13 1 0 2.167260 1.686270 0.493416 14 1 0 -1.743227 1.743066 -0.503341 15 1 0 0.581171 -1.397667 1.239006 16 1 0 -0.341181 -0.271053 -1.371152 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0964431 1.7208208 1.5375579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.6785386777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.686554725 A.U. after 12 cycles Convg = 0.3727D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.17184 -11.17172 -11.16606 -11.16563 -11.15648 Alpha occ. eigenvalues -- -11.15641 -1.09880 -1.05206 -0.97441 -0.86818 Alpha occ. eigenvalues -- -0.75709 -0.75217 -0.66349 -0.63307 -0.60864 Alpha occ. eigenvalues -- -0.58045 -0.55703 -0.52240 -0.49879 -0.48041 Alpha occ. eigenvalues -- -0.45943 -0.37382 -0.34869 Alpha virt. eigenvalues -- 0.17947 0.19734 0.26827 0.30348 0.30558 Alpha virt. eigenvalues -- 0.31797 0.33667 0.34898 0.35133 0.37860 Alpha virt. eigenvalues -- 0.39811 0.40047 0.44339 0.52220 0.53031 Alpha virt. eigenvalues -- 0.58704 0.60368 0.85562 0.89635 0.94116 Alpha virt. eigenvalues -- 0.96126 0.98047 1.00287 1.02250 1.04463 Alpha virt. eigenvalues -- 1.07899 1.10137 1.11696 1.12300 1.13247 Alpha virt. eigenvalues -- 1.19200 1.23347 1.25752 1.29179 1.33999 Alpha virt. eigenvalues -- 1.34360 1.36264 1.37057 1.39415 1.41091 Alpha virt. eigenvalues -- 1.44049 1.45730 1.62947 1.64252 1.74466 Alpha virt. eigenvalues -- 1.75719 1.77954 1.99960 2.09889 2.26636 Alpha virt. eigenvalues -- 2.53962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193110 -0.000006 -0.000049 0.000151 -0.078898 0.547520 2 C -0.000006 5.204954 0.539453 -0.085673 -0.002329 0.000071 3 C -0.000049 0.539453 5.278051 0.270998 -0.084588 0.004797 4 C 0.000151 -0.085673 0.270998 5.493986 0.219346 -0.083323 5 C -0.078898 -0.002329 -0.084588 0.219346 5.484279 0.267576 6 C 0.547520 0.000071 0.004797 -0.083323 0.267576 5.273603 7 H 0.396188 0.000000 0.000001 -0.000080 0.002673 -0.051451 8 H 0.000000 0.396663 -0.050215 0.002483 -0.000061 0.000001 9 H 0.000000 -0.041931 0.401631 -0.039770 0.001847 -0.000049 10 H 0.000026 0.002629 -0.042259 0.386783 -0.043404 0.002099 11 H 0.001443 0.002585 -0.002823 -0.043800 0.391825 -0.048122 12 H -0.041065 -0.000001 -0.000037 0.000432 -0.040668 0.398097 13 H 0.399799 -0.000002 -0.000008 0.000072 -0.001795 -0.054900 14 H 0.000013 0.400149 -0.055114 -0.001933 0.000360 -0.000014 15 H 0.001105 0.000172 0.002737 -0.048754 0.382838 -0.045911 16 H 0.001181 -0.000281 -0.046058 0.390305 -0.046279 -0.002277 7 8 9 10 11 12 1 C 0.396188 0.000000 0.000000 0.000026 0.001443 -0.041065 2 C 0.000000 0.396663 -0.041931 0.002629 0.002585 -0.000001 3 C 0.000001 -0.050215 0.401631 -0.042259 -0.002823 -0.000037 4 C -0.000080 0.002483 -0.039770 0.386783 -0.043800 0.000432 5 C 0.002673 -0.000061 0.001847 -0.043404 0.391825 -0.040668 6 C -0.051451 0.000001 -0.000049 0.002099 -0.048122 0.398097 7 H 0.467284 0.000000 0.000000 0.000001 0.000060 -0.002127 8 H 0.000000 0.464524 -0.002218 -0.000055 -0.000035 0.000000 9 H 0.000000 -0.002218 0.456487 -0.002185 0.000345 0.000001 10 H 0.000001 -0.000055 -0.002185 0.502792 0.002685 0.000481 11 H 0.000060 -0.000035 0.000345 0.002685 0.478785 0.002145 12 H -0.002127 0.000000 0.000001 0.000481 0.002145 0.461474 13 H -0.021718 0.000000 0.000000 0.000000 0.002241 0.002328 14 H 0.000000 -0.021637 0.002289 0.000034 0.000462 0.000001 15 H -0.000062 0.000001 0.000061 -0.003314 -0.021026 -0.000604 16 H -0.000024 0.000021 0.001988 -0.022544 0.001472 0.000616 13 14 15 16 1 C 0.399799 0.000013 0.001105 0.001181 2 C -0.000002 0.400149 0.000172 -0.000281 3 C -0.000008 -0.055114 0.002737 -0.046058 4 C 0.000072 -0.001933 -0.048754 0.390305 5 C -0.001795 0.000360 0.382838 -0.046279 6 C -0.054900 -0.000014 -0.045911 -0.002277 7 H -0.021718 0.000000 -0.000062 -0.000024 8 H 0.000000 -0.021637 0.000001 0.000021 9 H 0.000000 0.002289 0.000061 0.001988 10 H 0.000000 0.000034 -0.003314 -0.022544 11 H 0.002241 0.000462 -0.021026 0.001472 12 H 0.002328 0.000001 -0.000604 0.000616 13 H 0.468832 0.000014 0.000057 0.000078 14 H 0.000014 0.467571 0.000001 0.001428 15 H 0.000057 0.000001 0.509011 0.003106 16 H 0.000078 0.001428 0.003106 0.482284 Mulliken atomic charges: 1 1 C -0.420518 2 C -0.416454 3 C -0.216515 4 C -0.461222 5 C -0.452721 6 C -0.207718 7 H 0.209256 8 H 0.210529 9 H 0.221504 10 H 0.216231 11 H 0.231756 12 H 0.218927 13 H 0.205002 14 H 0.206377 15 H 0.220583 16 H 0.234985 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006261 2 C 0.000452 3 C 0.004989 4 C -0.010006 5 C -0.000383 6 C 0.011208 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.7842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0598 Y= -0.3394 Z= 0.0065 Tot= 0.3447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3281 YY= -36.4285 ZZ= -40.9293 XY= 0.2848 XZ= -2.2940 YZ= 0.1884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4328 YY= 2.4668 ZZ= -2.0340 XY= 0.2848 XZ= -2.2940 YZ= 0.1884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9166 YYY= 0.0139 ZZZ= -0.0797 XYY= -0.5309 XXY= 2.7304 XXZ= -0.6118 XZZ= 1.0958 YZZ= -0.9632 YYZ= 0.4508 XYZ= 2.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.0155 YYYY= -184.2800 ZZZZ= -90.7641 XXXY= 2.8313 XXXZ= -40.2263 YYYX= 0.3110 YYYZ= 0.6805 ZZZX= -1.8352 ZZZY= -0.1766 XXYY= -161.4371 XXZZ= -168.1913 YYZZ= -46.5241 XXYZ= 1.0514 YYXZ= 0.0281 ZZXY= 0.3354 N-N= 2.156785386777D+02 E-N=-9.696022883646D+02 KE= 2.313062361846D+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 0.000288817 -0.000255429 0.000060402 2 6 -0.000344592 -0.000316546 0.000413095 3 6 0.006277302 0.006792493 0.000306625 4 6 -0.003701381 0.000509132 -0.004865556 5 6 -0.001346626 -0.004557269 0.003318936 6 6 -0.000326555 0.000273633 0.003170245 7 1 0.000018385 0.000208460 -0.000132470 8 1 -0.000026712 -0.001040157 0.000667249 9 1 0.000675288 -0.002031474 -0.000867475 10 1 -0.001000325 0.000231215 -0.001380509 11 1 -0.001750515 0.001788131 0.000091595 12 1 -0.000502442 0.000188940 -0.000110486 13 1 0.000054084 -0.000078291 0.000163632 14 1 -0.000372617 0.001177439 -0.000800148 15 1 -0.000337818 -0.002431190 0.000417748 16 1 0.002395707 -0.000459088 -0.000452883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006792493 RMS 0.002034349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008631477 RMS 0.001703731 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. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27406 0.31467 0.31467 Eigenvalues --- 0.35330 0.35330 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36650 0.36650 0.36805 0.36805 Eigenvalues --- 0.62899 0.628991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.54461572D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.07496146 RMS(Int)= 0.00106898 Iteration 2 RMS(Cart)= 0.00189931 RMS(Int)= 0.00002980 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48717 -0.00017 0.00000 -0.00013 -0.00013 2.48704 R2 2.02841 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R3 2.03078 0.00000 0.00000 -0.00001 -0.00001 2.03077 R4 2.48717 -0.00024 0.00000 -0.00018 -0.00018 2.48699 R5 2.02841 -0.00011 0.00000 -0.00014 -0.00014 2.02827 R6 2.03078 0.00044 0.00000 0.00057 0.00057 2.03135 R7 2.85130 0.00449 0.00000 0.00673 0.00673 2.85803 R8 2.03511 -0.00036 0.00000 -0.00047 -0.00047 2.03465 R9 2.93455 0.00863 0.00000 0.01481 0.01481 2.94936 R10 2.04990 -0.00088 0.00000 -0.00117 -0.00117 2.04874 R11 2.05142 -0.00144 0.00000 -0.00193 -0.00193 2.04949 R12 2.85130 0.00050 0.00000 0.00075 0.00075 2.85205 R13 2.04990 -0.00209 0.00000 -0.00279 -0.00279 2.04712 R14 2.05142 0.00029 0.00000 0.00039 0.00039 2.05180 R15 2.03511 0.00029 0.00000 0.00038 0.00038 2.03549 A1 2.12695 -0.00009 0.00000 -0.00025 -0.00025 2.12670 A2 2.12623 -0.00002 0.00000 -0.00006 -0.00006 2.12617 A3 2.03000 0.00011 0.00000 0.00032 0.00032 2.03032 A4 2.12695 -0.00019 0.00000 -0.00056 -0.00056 2.12640 A5 2.12623 0.00008 0.00000 0.00023 0.00023 2.12645 A6 2.03000 0.00011 0.00000 0.00034 0.00033 2.03033 A7 2.17845 -0.00220 0.00000 -0.00461 -0.00469 2.17376 A8 2.08876 -0.00068 0.00000 -0.00269 -0.00277 2.08599 A9 2.01583 0.00290 0.00000 0.00767 0.00759 2.02343 A10 1.94330 0.00465 0.00000 0.01106 0.01102 1.95432 A11 1.91931 -0.00210 0.00000 -0.01002 -0.01000 1.90931 A12 1.91947 -0.00179 0.00000 -0.00046 -0.00059 1.91889 A13 1.90948 -0.00171 0.00000 -0.00649 -0.00645 1.90303 A14 1.89089 0.00054 0.00000 0.00896 0.00891 1.89980 A15 1.88007 0.00031 0.00000 -0.00328 -0.00327 1.87680 A16 1.94330 0.00175 0.00000 0.00436 0.00436 1.94767 A17 1.90948 -0.00080 0.00000 -0.00045 -0.00045 1.90903 A18 1.89089 0.00141 0.00000 0.00654 0.00655 1.89743 A19 1.91931 -0.00004 0.00000 0.00060 0.00059 1.91989 A20 1.91947 -0.00226 0.00000 -0.00889 -0.00890 1.91057 A21 1.88007 -0.00009 0.00000 -0.00228 -0.00229 1.87778 A22 2.17845 -0.00078 0.00000 -0.00166 -0.00166 2.17679 A23 2.08876 -0.00004 0.00000 -0.00042 -0.00042 2.08833 A24 2.01583 0.00081 0.00000 0.00205 0.00205 2.01789 D1 -3.12580 0.00024 0.00000 0.00362 0.00362 -3.12218 D2 -0.00313 0.00015 0.00000 0.00164 0.00164 -0.00149 D3 0.01923 0.00020 0.00000 0.00305 0.00305 0.02228 D4 -3.14128 0.00011 0.00000 0.00107 0.00107 -3.14021 D5 3.12580 0.00159 0.00000 0.02635 0.02631 -3.13107 D6 0.00313 0.00051 0.00000 0.00187 0.00191 0.00504 D7 -0.01923 0.00175 0.00000 0.02846 0.02843 0.00920 D8 3.14128 0.00067 0.00000 0.00399 0.00402 -3.13788 D9 1.47184 0.00131 0.00000 0.03526 0.03525 1.50708 D10 -2.69194 0.00081 0.00000 0.02760 0.02756 -2.66438 D11 -0.62429 -0.00120 0.00000 0.01719 0.01717 -0.60712 D12 -1.68797 0.00231 0.00000 0.05873 0.05877 -1.62920 D13 0.43144 0.00181 0.00000 0.05107 0.05108 0.48252 D14 2.49909 -0.00019 0.00000 0.04065 0.04069 2.53978 D15 -2.59077 -0.00218 0.00000 -0.10215 -0.10218 -2.69295 D16 -0.46564 -0.00163 0.00000 -0.09885 -0.09888 -0.56452 D17 1.57948 -0.00138 0.00000 -0.09812 -0.09816 1.48132 D18 1.56729 -0.00142 0.00000 -0.09241 -0.09240 1.47489 D19 -2.59077 -0.00087 0.00000 -0.08910 -0.08910 -2.67987 D20 -0.54564 -0.00063 0.00000 -0.08837 -0.08838 -0.63402 D21 -0.47783 -0.00115 0.00000 -0.08997 -0.08993 -0.56776 D22 1.64729 -0.00060 0.00000 -0.08666 -0.08662 1.56067 D23 -2.59077 -0.00035 0.00000 -0.08593 -0.08590 -2.67667 D24 2.00086 -0.00030 0.00000 0.00624 0.00625 2.00711 D25 -1.12252 -0.00021 0.00000 0.00817 0.00818 -1.11434 D26 -0.11855 -0.00042 0.00000 0.00350 0.00351 -0.11504 D27 3.04126 -0.00033 0.00000 0.00544 0.00544 3.04670 D28 -2.18620 0.00109 0.00000 0.01137 0.01135 -2.17484 D29 0.97361 0.00118 0.00000 0.01330 0.01328 0.98689 Item Value Threshold Converged? Maximum Force 0.008631 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.202343 0.001800 NO RMS Displacement 0.074596 0.001200 NO Predicted change in Energy=-1.445715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621214 -1.452090 -0.177947 2 6 0 1.776743 -0.210822 -2.246948 3 6 0 1.613262 0.310296 -1.049567 4 6 0 0.270733 0.599746 -0.416169 5 6 0 -0.304649 -0.645717 0.327904 6 6 0 -1.810917 -0.597271 0.409237 7 1 0 -3.688360 -1.363791 -0.103441 8 1 0 2.751680 -0.407077 -2.650660 9 1 0 2.476929 0.553362 -0.454370 10 1 0 0.374043 1.416537 0.289203 11 1 0 0.009997 -1.547214 -0.183771 12 1 0 -2.220389 0.218032 0.981809 13 1 0 -2.250568 -2.278502 -0.756314 14 1 0 0.941200 -0.464412 -2.873894 15 1 0 0.111104 -0.675388 1.330480 16 1 0 -0.437255 0.911922 -1.176125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.016327 0.000000 3 C 4.668674 1.316058 0.000000 4 C 3.553890 2.505362 1.512402 0.000000 5 C 2.504515 3.339339 2.547503 1.560733 0.000000 6 C 1.316086 4.480620 3.831029 2.539174 1.509240 7 H 1.073382 5.982584 5.639585 4.430315 3.485856 8 H 6.006193 1.073314 2.091439 3.487369 4.274335 9 H 5.485372 2.070645 1.076690 2.207014 3.128405 10 H 4.173585 3.323842 2.133480 1.084145 2.171407 11 H 2.632937 3.027215 2.602000 2.175186 1.083287 12 H 2.072438 5.156146 4.339572 2.881967 2.200844 13 H 1.074637 4.766186 4.660157 3.841480 2.761905 14 H 4.575416 1.074942 2.092847 2.760864 3.440424 15 H 3.216237 3.973432 2.982059 2.168463 1.085767 16 H 3.369657 2.703517 2.140699 1.084543 2.169315 6 7 8 9 10 6 C 0.000000 7 H 2.091695 0.000000 8 H 5.496948 6.991262 0.000000 9 H 4.522763 6.466020 2.412804 0.000000 10 H 2.973866 4.938372 4.197800 2.391673 0.000000 11 H 2.137704 3.703775 3.860347 3.251368 3.023252 12 H 1.077138 2.415548 6.189270 4.923398 2.940611 13 H 2.092449 1.824880 5.666857 5.519044 4.651345 14 H 4.286111 5.469655 1.825091 3.041122 3.723550 15 H 2.132828 4.118975 4.784779 3.208215 2.351498 16 H 2.584178 4.110864 3.752776 3.023568 1.749294 11 12 13 14 15 11 H 0.000000 12 H 3.073971 0.000000 13 H 2.443920 3.042149 0.000000 14 H 3.045712 5.032675 4.238213 0.000000 15 H 1.750217 2.521038 3.535843 4.290726 0.000000 16 H 2.689267 2.884047 3.693664 2.583961 3.017171 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 2.582111 0.800677 -0.062284 2 6 0 -2.432423 0.934295 -0.050781 3 6 0 -1.956336 -0.288250 0.052828 4 6 0 -0.602062 -0.727382 -0.457528 5 6 0 0.527032 -0.473747 0.589707 6 6 0 1.872562 -0.307699 -0.073454 7 1 0 3.527701 0.872991 -0.565056 8 1 0 -3.397490 1.200692 0.336104 9 1 0 -2.547559 -1.048790 0.533759 10 1 0 -0.632533 -1.784625 -0.695600 11 1 0 0.287980 0.409757 1.169178 12 1 0 2.241887 -1.171591 -0.600251 13 1 0 2.247646 1.682391 0.453039 14 1 0 -1.875646 1.721210 -0.526456 15 1 0 0.562547 -1.315578 1.274506 16 1 0 -0.359835 -0.193824 -1.370148 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5847847 1.6522342 1.4991161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 214.8587673292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.688018356 A.U. after 11 cycles Convg = 0.3397D-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 0.000101072 -0.000270627 0.000033376 2 6 -0.000438624 0.000088644 -0.000255418 3 6 0.002990995 0.002363065 0.001857171 4 6 -0.002004311 0.000009703 -0.002070529 5 6 0.000186346 -0.001504395 0.001338290 6 6 0.000059617 0.001433576 0.001503866 7 1 0.000000121 -0.000011908 0.000086981 8 1 -0.000003534 -0.000338269 0.000167564 9 1 0.000127605 -0.001474866 -0.000127558 10 1 -0.001643915 0.000738695 -0.000446838 11 1 -0.001103197 0.001001278 -0.000896223 12 1 -0.000242173 0.000059989 -0.000121661 13 1 0.000017716 0.000034745 -0.000003342 14 1 -0.000107984 0.000585973 -0.000359088 15 1 0.001000473 -0.001101793 -0.000163308 16 1 0.001059792 -0.001613811 -0.000543282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990995 RMS 0.001027724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001528206 RMS 0.000632715 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-03 DEPred=-1.45D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14692067 RMS(Int)= 0.00417587 Iteration 2 RMS(Cart)= 0.00738294 RMS(Int)= 0.00017936 Iteration 3 RMS(Cart)= 0.00001416 RMS(Int)= 0.00017922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48704 0.00004 -0.00026 0.00000 -0.00026 2.48678 R2 2.02840 0.00000 -0.00002 0.00000 -0.00002 2.02838 R3 2.03077 -0.00002 -0.00001 0.00000 -0.00001 2.03076 R4 2.48699 0.00021 -0.00036 0.00000 -0.00036 2.48663 R5 2.02827 0.00000 -0.00028 0.00000 -0.00028 2.02799 R6 2.03135 0.00016 0.00114 0.00000 0.00114 2.03249 R7 2.85803 0.00151 0.01345 0.00000 0.01345 2.87148 R8 2.03465 -0.00030 -0.00093 0.00000 -0.00093 2.03372 R9 2.94936 0.00113 0.02961 0.00000 0.02961 2.97897 R10 2.04874 0.00011 -0.00233 0.00000 -0.00233 2.04640 R11 2.04949 -0.00078 -0.00386 0.00000 -0.00386 2.04563 R12 2.85205 0.00018 0.00150 0.00000 0.00150 2.85355 R13 2.04712 -0.00073 -0.00557 0.00000 -0.00557 2.04154 R14 2.05180 0.00026 0.00077 0.00000 0.00077 2.05257 R15 2.03549 0.00007 0.00076 0.00000 0.00076 2.03626 A1 2.12670 -0.00004 -0.00051 0.00000 -0.00051 2.12619 A2 2.12617 -0.00001 -0.00012 0.00000 -0.00012 2.12604 A3 2.03032 0.00004 0.00063 0.00000 0.00063 2.03095 A4 2.12640 -0.00003 -0.00111 0.00000 -0.00112 2.12528 A5 2.12645 0.00001 0.00045 0.00000 0.00045 2.12690 A6 2.03033 0.00001 0.00067 0.00000 0.00067 2.03100 A7 2.17376 -0.00138 -0.00938 0.00000 -0.00986 2.16390 A8 2.08599 0.00003 -0.00554 0.00000 -0.00600 2.07999 A9 2.02343 0.00135 0.01518 0.00000 0.01469 2.03812 A10 1.95432 0.00035 0.02203 0.00000 0.02178 1.97611 A11 1.90931 -0.00007 -0.02000 0.00000 -0.01990 1.88941 A12 1.91889 -0.00001 -0.00117 0.00000 -0.00192 1.91696 A13 1.90303 -0.00064 -0.01290 0.00000 -0.01263 1.89040 A14 1.89980 0.00027 0.01782 0.00000 0.01752 1.91732 A15 1.87680 0.00008 -0.00655 0.00000 -0.00653 1.87027 A16 1.94767 -0.00008 0.00872 0.00000 0.00872 1.95639 A17 1.90903 -0.00048 -0.00090 0.00000 -0.00092 1.90811 A18 1.89743 0.00036 0.01310 0.00000 0.01317 1.91060 A19 1.91989 0.00055 0.00117 0.00000 0.00112 1.92101 A20 1.91057 -0.00039 -0.01781 0.00000 -0.01788 1.89269 A21 1.87778 0.00004 -0.00459 0.00000 -0.00467 1.87311 A22 2.17679 -0.00042 -0.00332 0.00000 -0.00332 2.17347 A23 2.08833 -0.00002 -0.00085 0.00000 -0.00085 2.08748 A24 2.01789 0.00044 0.00410 0.00000 0.00410 2.02198 D1 -3.12218 -0.00011 0.00724 0.00000 0.00724 -3.11494 D2 -0.00149 -0.00003 0.00328 0.00000 0.00328 0.00179 D3 0.02228 -0.00006 0.00610 0.00000 0.00610 0.02838 D4 -3.14021 0.00002 0.00214 0.00000 0.00215 -3.13807 D5 -3.13107 0.00052 0.05263 0.00000 0.05240 -3.07868 D6 0.00504 0.00013 0.00382 0.00000 0.00405 0.00909 D7 0.00920 0.00078 0.05685 0.00000 0.05662 0.06582 D8 -3.13788 0.00039 0.00805 0.00000 0.00828 -3.12960 D9 1.50708 0.00098 0.07050 0.00000 0.07039 1.57748 D10 -2.66438 0.00036 0.05512 0.00000 0.05485 -2.60954 D11 -0.60712 0.00041 0.03434 0.00000 0.03426 -0.57286 D12 -1.62920 0.00137 0.11753 0.00000 0.11773 -1.51147 D13 0.48252 0.00075 0.10215 0.00000 0.10218 0.58470 D14 2.53978 0.00080 0.08138 0.00000 0.08160 2.62138 D15 -2.69295 -0.00153 -0.20437 0.00000 -0.20455 -2.89750 D16 -0.56452 -0.00121 -0.19776 0.00000 -0.19796 -0.76248 D17 1.48132 -0.00123 -0.19632 0.00000 -0.19655 1.28477 D18 1.47489 -0.00124 -0.18481 0.00000 -0.18481 1.29008 D19 -2.67987 -0.00092 -0.17820 0.00000 -0.17822 -2.85808 D20 -0.63402 -0.00094 -0.17676 0.00000 -0.17681 -0.81083 D21 -0.56776 -0.00113 -0.17985 0.00000 -0.17960 -0.74736 D22 1.56067 -0.00081 -0.17324 0.00000 -0.17301 1.38766 D23 -2.67667 -0.00083 -0.17180 0.00000 -0.17161 -2.84828 D24 2.00711 0.00001 0.01250 0.00000 0.01255 2.01967 D25 -1.11434 -0.00006 0.01637 0.00000 0.01642 -1.09791 D26 -0.11504 0.00029 0.00702 0.00000 0.00704 -0.10799 D27 3.04670 0.00022 0.01088 0.00000 0.01091 3.05761 D28 -2.17484 0.00015 0.02270 0.00000 0.02262 -2.15223 D29 0.98689 0.00008 0.02657 0.00000 0.02649 1.01338 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.396533 0.001800 NO RMS Displacement 0.146242 0.001200 NO Predicted change in Energy=-1.536673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706302 -1.433887 -0.055958 2 6 0 1.919328 -0.139377 -2.237381 3 6 0 1.642485 0.346490 -1.046250 4 6 0 0.232019 0.553547 -0.520271 5 6 0 -0.333552 -0.699030 0.251885 6 6 0 -1.825428 -0.607716 0.466748 7 1 0 -3.760536 -1.314056 0.106396 8 1 0 2.928690 -0.324103 -2.551635 9 1 0 2.449677 0.572751 -0.371383 10 1 0 0.243991 1.395844 0.160234 11 1 0 -0.092583 -1.596989 -0.298328 12 1 0 -2.162793 0.213596 1.077259 13 1 0 -2.409170 -2.266208 -0.667338 14 1 0 1.147367 -0.370489 -2.949745 15 1 0 0.149323 -0.774728 1.221873 16 1 0 -0.430178 0.811967 -1.336680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.275492 0.000000 3 C 4.802329 1.315866 0.000000 4 C 3.577598 2.505120 1.519520 0.000000 5 C 2.502943 3.403694 2.585148 1.576402 0.000000 6 C 1.315948 4.642721 3.902063 2.560435 1.510032 7 H 1.073372 6.255719 5.768764 4.452094 3.484772 8 H 6.262041 1.073168 2.090502 3.488372 4.317698 9 H 5.541679 2.066482 1.076196 2.222733 3.122860 10 H 4.093696 3.303365 2.124273 1.082911 2.174961 11 H 2.629994 3.151563 2.710528 2.186191 1.080338 12 H 2.072145 5.270213 4.359712 2.898757 2.204598 13 H 1.074631 5.071918 4.835874 3.866333 2.758479 14 H 4.935138 1.075546 2.093441 2.755730 3.542809 15 H 3.197176 3.937389 2.937864 2.192309 1.086175 16 H 3.444539 2.690074 2.144050 1.082502 2.194536 6 7 8 9 10 6 C 0.000000 7 H 2.091271 0.000000 8 H 5.638502 7.265732 0.000000 9 H 4.513589 6.508076 2.405680 0.000000 10 H 2.896670 4.835565 4.185697 2.413535 0.000000 11 H 2.136996 3.701044 3.978156 3.343082 3.046410 12 H 1.077540 2.414348 6.275443 4.847931 2.833947 13 H 2.092249 1.825225 5.984572 5.635217 4.597257 14 H 4.534999 5.858142 1.825857 3.038695 3.688901 15 H 2.120789 4.101482 4.708217 3.105768 2.418145 16 H 2.685996 4.206391 3.748168 3.046734 1.742461 11 12 13 14 15 11 H 0.000000 12 H 3.075098 0.000000 13 H 2.439385 3.041998 0.000000 14 H 3.173609 5.245481 4.631640 0.000000 15 H 1.745178 2.518646 3.512766 4.308353 0.000000 16 H 2.644847 3.031024 3.720160 2.547318 3.065880 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 2.694529 0.730826 -0.079386 2 6 0 -2.579701 0.840763 -0.044355 3 6 0 -1.987253 -0.330053 0.054114 4 6 0 -0.593143 -0.623597 -0.474308 5 6 0 0.542232 -0.359321 0.586883 6 6 0 1.913563 -0.327756 -0.044505 7 1 0 3.653244 0.711211 -0.561681 8 1 0 -3.542834 1.025103 0.391630 9 1 0 -2.484721 -1.127269 0.578681 10 1 0 -0.552576 -1.666406 -0.763443 11 1 0 0.346548 0.573768 1.095000 12 1 0 2.238175 -1.244264 -0.508973 13 1 0 2.407774 1.661569 0.374838 14 1 0 -2.126901 1.663950 -0.567934 15 1 0 0.527104 -1.145154 1.336559 16 1 0 -0.407178 -0.037677 -1.365334 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6944863 1.5374278 1.4322231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.3963572183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.689427503 A.U. after 12 cycles Convg = 0.8736D-08 -V/T = 2.0020 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 -0.000310403 -0.000300959 0.000033101 2 6 -0.000379398 0.000915604 -0.001731786 3 6 -0.003099048 -0.006648558 0.003575806 4 6 0.001317419 0.000220607 0.004378809 5 6 0.003418511 0.003963411 -0.001633466 6 6 0.000381504 0.003456971 -0.002116207 7 1 -0.000002673 -0.000462285 0.000530245 8 1 0.000195963 0.001136678 -0.000768881 9 1 -0.001111563 -0.000448870 0.001260402 10 1 -0.002981613 0.001714550 0.001243372 11 1 -0.000087880 -0.000670313 -0.002642681 12 1 0.000329226 -0.000205659 -0.000230359 13 1 -0.000084245 0.000277497 -0.000331719 14 1 0.000286100 -0.000688052 0.000550143 15 1 0.003400005 0.001422377 -0.001324912 16 1 -0.001271905 -0.003683000 -0.000791867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006648558 RMS 0.002025984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012250959 RMS 0.002214315 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 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00572 0.00650 0.01707 0.01773 Eigenvalues --- 0.03182 0.03198 0.03198 0.03308 0.04104 Eigenvalues --- 0.04164 0.05376 0.05431 0.09347 0.10054 Eigenvalues --- 0.12870 0.12918 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.21850 0.21966 Eigenvalues --- 0.22001 0.23342 0.30721 0.31467 0.34244 Eigenvalues --- 0.35290 0.35332 0.35408 0.36342 0.36363 Eigenvalues --- 0.36615 0.36650 0.36796 0.36805 0.37601 Eigenvalues --- 0.62899 0.629891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.85295511D-03 EMin= 1.72685043D-03 Quartic linear search produced a step of 0.13660. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.12521440 RMS(Int)= 0.00371059 Iteration 2 RMS(Cart)= 0.00608538 RMS(Int)= 0.00007168 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00007142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48678 0.00048 -0.00004 0.00051 0.00048 2.48726 R2 2.02838 0.00003 0.00000 0.00006 0.00006 2.02844 R3 2.03076 -0.00005 0.00000 -0.00010 -0.00010 2.03065 R4 2.48663 0.00128 -0.00005 0.00143 0.00138 2.48801 R5 2.02799 0.00021 -0.00004 0.00037 0.00034 2.02833 R6 2.03249 -0.00042 0.00016 -0.00062 -0.00047 2.03202 R7 2.87148 -0.00403 0.00184 -0.00689 -0.00505 2.86642 R8 2.03372 -0.00014 -0.00013 -0.00049 -0.00062 2.03310 R9 2.97897 -0.01225 0.00404 -0.02770 -0.02366 2.95531 R10 2.04640 0.00208 -0.00032 0.00391 0.00359 2.05000 R11 2.04563 0.00050 -0.00053 0.00026 -0.00026 2.04537 R12 2.85355 -0.00044 0.00020 -0.00074 -0.00054 2.85301 R13 2.04154 0.00188 -0.00076 0.00284 0.00208 2.04363 R14 2.05257 0.00023 0.00011 0.00064 0.00075 2.05332 R15 2.03626 -0.00039 0.00010 -0.00064 -0.00054 2.03572 A1 2.12619 0.00007 -0.00007 0.00022 0.00015 2.12634 A2 2.12604 0.00001 -0.00002 0.00003 0.00001 2.12605 A3 2.03095 -0.00008 0.00009 -0.00026 -0.00017 2.03078 A4 2.12528 0.00029 -0.00015 0.00113 0.00096 2.12624 A5 2.12690 -0.00010 0.00006 -0.00039 -0.00035 2.12655 A6 2.03100 -0.00019 0.00009 -0.00077 -0.00069 2.03031 A7 2.16390 0.00053 -0.00135 0.00004 -0.00139 2.16251 A8 2.07999 0.00126 -0.00082 0.00546 0.00455 2.08454 A9 2.03812 -0.00175 0.00201 -0.00439 -0.00248 2.03564 A10 1.97611 -0.00724 0.00298 -0.02324 -0.02031 1.95579 A11 1.88941 0.00373 -0.00272 0.01995 0.01718 1.90658 A12 1.91696 0.00329 -0.00026 0.00847 0.00789 1.92486 A13 1.89040 0.00108 -0.00173 0.00042 -0.00116 1.88924 A14 1.91732 -0.00018 0.00239 -0.01167 -0.00933 1.90799 A15 1.87027 -0.00031 -0.00089 0.00814 0.00712 1.87739 A16 1.95639 -0.00366 0.00119 -0.01255 -0.01136 1.94503 A17 1.90811 0.00041 -0.00013 -0.00460 -0.00471 1.90340 A18 1.91060 -0.00170 0.00180 -0.01306 -0.01121 1.89939 A19 1.92101 0.00151 0.00015 0.00820 0.00827 1.92928 A20 1.89269 0.00337 -0.00244 0.01585 0.01330 1.90599 A21 1.87311 0.00023 -0.00064 0.00701 0.00624 1.87935 A22 2.17347 0.00037 -0.00045 0.00060 0.00012 2.17359 A23 2.08748 0.00004 -0.00012 0.00032 0.00018 2.08766 A24 2.02198 -0.00040 0.00056 -0.00064 -0.00011 2.02188 D1 -3.11494 -0.00080 0.00099 -0.01901 -0.01802 -3.13297 D2 0.00179 -0.00041 0.00045 -0.00486 -0.00441 -0.00261 D3 0.02838 -0.00057 0.00083 -0.01434 -0.01350 0.01487 D4 -3.13807 -0.00018 0.00029 -0.00018 0.00011 -3.13795 D5 -3.07868 -0.00161 0.00716 -0.03188 -0.02476 -3.10344 D6 0.00909 -0.00072 0.00055 -0.00661 -0.00602 0.00307 D7 0.06582 -0.00115 0.00773 -0.02119 -0.01350 0.05232 D8 -3.12960 -0.00027 0.00113 0.00408 0.00525 -3.12435 D9 1.57748 0.00039 0.00962 0.07508 0.08469 1.66217 D10 -2.60954 -0.00025 0.00749 0.07468 0.08202 -2.52752 D11 -0.57286 0.00332 0.00468 0.10045 0.10521 -0.46765 D12 -1.51147 -0.00056 0.01608 0.05009 0.06622 -1.44525 D13 0.58470 -0.00120 0.01396 0.04969 0.06355 0.64825 D14 2.62138 0.00237 0.01115 0.07547 0.08674 2.70812 D15 -2.89750 0.00017 -0.02794 -0.14532 -0.17331 -3.07080 D16 -0.76248 -0.00008 -0.02704 -0.14656 -0.17365 -0.93613 D17 1.28477 -0.00055 -0.02685 -0.14829 -0.17523 1.10954 D18 1.29008 -0.00070 -0.02524 -0.15604 -0.18129 1.10879 D19 -2.85808 -0.00095 -0.02434 -0.15728 -0.18164 -3.03972 D20 -0.81083 -0.00142 -0.02415 -0.15902 -0.18322 -0.99405 D21 -0.74736 -0.00084 -0.02453 -0.15959 -0.18402 -0.93138 D22 1.38766 -0.00109 -0.02363 -0.16083 -0.18437 1.20329 D23 -2.84828 -0.00156 -0.02344 -0.16256 -0.18594 -3.03422 D24 2.01967 0.00063 0.00171 0.01320 0.01493 2.03460 D25 -1.09791 0.00024 0.00224 -0.00049 0.00177 -1.09614 D26 -0.10799 0.00154 0.00096 0.02187 0.02290 -0.08509 D27 3.05761 0.00116 0.00149 0.00818 0.00974 3.06735 D28 -2.15223 -0.00154 0.00309 -0.00040 0.00260 -2.14963 D29 1.01338 -0.00192 0.00362 -0.01409 -0.01056 1.00282 Item Value Threshold Converged? Maximum Force 0.012251 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.343417 0.001800 NO RMS Displacement 0.125995 0.001200 NO Predicted change in Energy=-1.822118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754151 -1.398089 0.035159 2 6 0 2.014753 -0.090590 -2.204479 3 6 0 1.637366 0.344770 -1.020642 4 6 0 0.188748 0.508693 -0.601764 5 6 0 -0.343135 -0.740428 0.174462 6 6 0 -1.811480 -0.604879 0.498383 7 1 0 -3.787717 -1.256880 0.288124 8 1 0 3.049801 -0.226566 -2.453993 9 1 0 2.382677 0.574905 -0.279665 10 1 0 0.099701 1.374344 0.045954 11 1 0 -0.165777 -1.626861 -0.419082 12 1 0 -2.075515 0.212764 1.148172 13 1 0 -2.530324 -2.225869 -0.612447 14 1 0 1.303786 -0.317257 -2.978699 15 1 0 0.218671 -0.844316 1.098701 16 1 0 -0.435065 0.683870 -1.468758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.428441 0.000000 3 C 4.841249 1.316598 0.000000 4 C 3.564006 2.502425 1.516847 0.000000 5 C 2.502983 3.411933 2.555056 1.563883 0.000000 6 C 1.316202 4.712750 3.886362 2.539937 1.509747 7 H 1.073402 6.421991 5.806004 4.440881 3.484938 8 H 6.422943 1.073346 2.091863 3.486686 4.322597 9 H 5.511698 2.069580 1.075870 2.218435 3.060454 10 H 3.978815 3.298166 2.135898 1.084813 2.164458 11 H 2.637869 3.209748 2.738709 2.172476 1.081441 12 H 2.072243 5.297413 4.301938 2.876932 2.204048 13 H 1.074576 5.267989 4.913700 3.856332 2.758543 14 H 5.168984 1.075298 2.093691 2.752330 3.582436 15 H 3.205535 3.834712 2.813936 2.173272 1.086571 16 H 3.460416 2.672580 2.147270 1.082363 2.176523 6 7 8 9 10 6 C 0.000000 7 H 2.091609 0.000000 8 H 5.700149 7.438576 0.000000 9 H 4.425856 6.461547 2.411454 0.000000 10 H 2.788302 4.700426 4.185180 2.440719 0.000000 11 H 2.143485 3.708838 4.054828 3.370731 3.048601 12 H 1.077256 2.414782 6.279926 4.695247 2.701059 13 H 2.092436 1.825105 6.206956 5.665038 4.506890 14 H 4.677362 6.121964 1.825406 3.040516 3.668768 15 H 2.130546 4.108332 4.584599 2.932065 2.458634 16 H 2.724892 4.253636 3.734150 3.060308 1.748451 11 12 13 14 15 11 H 0.000000 12 H 3.080196 0.000000 13 H 2.446893 3.041967 0.000000 14 H 3.228981 5.360193 4.893092 0.000000 15 H 1.750384 2.526490 3.520468 4.252112 0.000000 16 H 2.552218 3.124315 3.686457 2.511132 3.058524 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 2.759352 0.663385 -0.086989 2 6 0 -2.668099 0.755360 -0.039152 3 6 0 -1.970801 -0.356584 0.064709 4 6 0 -0.572538 -0.533889 -0.495870 5 6 0 0.530151 -0.259886 0.578713 6 6 0 1.914671 -0.343624 -0.017467 7 1 0 3.732186 0.556866 -0.527941 8 1 0 -3.642188 0.855733 0.400332 9 1 0 -2.384783 -1.192099 0.601392 10 1 0 -0.455939 -1.552601 -0.850059 11 1 0 0.363307 0.715429 1.015106 12 1 0 2.198056 -1.304465 -0.413645 13 1 0 2.514750 1.635662 0.299740 14 1 0 -2.298585 1.608319 -0.579695 15 1 0 0.437436 -0.996578 1.372012 16 1 0 -0.420662 0.125166 -1.340907 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8057911 1.4901890 1.4120976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.5231232722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691427894 A.U. after 13 cycles Convg = 0.1993D-08 -V/T = 2.0019 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 -0.000214344 0.000028249 0.000207498 2 6 0.000143531 0.001627198 -0.000623978 3 6 -0.003028140 -0.002842575 0.000152845 4 6 0.001895297 -0.000451230 0.003405222 5 6 0.001985236 0.004117869 -0.000680038 6 6 0.000339519 -0.000023421 -0.000521979 7 1 -0.000045626 -0.000037212 -0.000081393 8 1 0.000046967 0.000196804 -0.000243452 9 1 -0.000751767 -0.000808448 0.001252266 10 1 -0.001248058 0.001054994 -0.000255995 11 1 -0.000520944 -0.000702158 -0.001170525 12 1 0.000411638 0.000003825 -0.000226954 13 1 -0.000048925 0.000095985 -0.000103619 14 1 0.000153500 -0.000542623 0.000461992 15 1 0.001314972 0.000158932 -0.000719483 16 1 -0.000432854 -0.001876188 -0.000852407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117869 RMS 0.001231611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005640884 RMS 0.001071996 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= -2.00D-03 DEPred=-1.82D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 5.81D-01 DXNew= 8.4853D-01 1.7445D+00 Trust test= 1.10D+00 RLast= 5.81D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00535 0.00651 0.01709 0.01811 Eigenvalues --- 0.03188 0.03198 0.03198 0.03343 0.04186 Eigenvalues --- 0.04209 0.05430 0.05472 0.09162 0.09954 Eigenvalues --- 0.12705 0.12771 0.15906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21638 0.21951 Eigenvalues --- 0.21999 0.22832 0.27932 0.31267 0.31477 Eigenvalues --- 0.35288 0.35329 0.35405 0.35497 0.36366 Eigenvalues --- 0.36373 0.36648 0.36650 0.36805 0.36806 Eigenvalues --- 0.62899 0.630011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.49524969D-04 EMin= 1.99421011D-03 Quartic linear search produced a step of 0.77752. Iteration 1 RMS(Cart)= 0.11289656 RMS(Int)= 0.00349016 Iteration 2 RMS(Cart)= 0.00557259 RMS(Int)= 0.00008299 Iteration 3 RMS(Cart)= 0.00001109 RMS(Int)= 0.00008282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48726 0.00016 0.00037 -0.00003 0.00034 2.48760 R2 2.02844 0.00002 0.00004 0.00004 0.00009 2.02852 R3 2.03065 -0.00002 -0.00008 -0.00002 -0.00011 2.03055 R4 2.48801 0.00004 0.00108 -0.00115 -0.00008 2.48793 R5 2.02833 0.00008 0.00026 -0.00001 0.00025 2.02858 R6 2.03202 -0.00032 -0.00036 -0.00073 -0.00110 2.03092 R7 2.86642 -0.00330 -0.00393 -0.00946 -0.01339 2.85304 R8 2.03310 0.00017 -0.00048 0.00095 0.00047 2.03357 R9 2.95531 -0.00564 -0.01839 -0.00650 -0.02489 2.93042 R10 2.05000 0.00079 0.00279 0.00017 0.00297 2.05297 R11 2.04537 0.00063 -0.00021 0.00192 0.00171 2.04708 R12 2.85301 -0.00058 -0.00042 -0.00225 -0.00267 2.85034 R13 2.04363 0.00113 0.00162 0.00189 0.00351 2.04714 R14 2.05332 0.00005 0.00058 -0.00006 0.00053 2.05385 R15 2.03572 -0.00023 -0.00042 -0.00042 -0.00083 2.03488 A1 2.12634 0.00010 0.00012 0.00076 0.00086 2.12720 A2 2.12605 -0.00002 0.00001 -0.00024 -0.00024 2.12581 A3 2.03078 -0.00008 -0.00014 -0.00046 -0.00061 2.03016 A4 2.12624 0.00022 0.00075 0.00130 0.00199 2.12823 A5 2.12655 -0.00014 -0.00027 -0.00099 -0.00131 2.12524 A6 2.03031 -0.00008 -0.00054 -0.00001 -0.00060 2.02971 A7 2.16251 0.00110 -0.00108 0.00636 0.00524 2.16775 A8 2.08454 0.00064 0.00354 0.00289 0.00639 2.09092 A9 2.03564 -0.00173 -0.00193 -0.00977 -0.01173 2.02391 A10 1.95579 -0.00341 -0.01579 -0.00609 -0.02196 1.93383 A11 1.90658 0.00142 0.01335 -0.00002 0.01331 1.91989 A12 1.92486 0.00128 0.00614 -0.00304 0.00266 1.92752 A13 1.88924 0.00096 -0.00090 0.00792 0.00721 1.89645 A14 1.90799 0.00012 -0.00726 0.00081 -0.00657 1.90142 A15 1.87739 -0.00026 0.00554 0.00090 0.00631 1.88370 A16 1.94503 -0.00079 -0.00883 0.00515 -0.00369 1.94134 A17 1.90340 0.00018 -0.00366 0.00001 -0.00365 1.89975 A18 1.89939 -0.00061 -0.00872 0.00472 -0.00396 1.89543 A19 1.92928 0.00007 0.00643 -0.00809 -0.00175 1.92753 A20 1.90599 0.00109 0.01034 0.00058 0.01084 1.91683 A21 1.87935 0.00007 0.00485 -0.00243 0.00230 1.88165 A22 2.17359 0.00063 0.00009 0.00365 0.00369 2.17728 A23 2.08766 0.00008 0.00014 0.00127 0.00137 2.08903 A24 2.02188 -0.00071 -0.00008 -0.00514 -0.00527 2.01661 D1 -3.13297 0.00009 -0.01401 0.02691 0.01291 -3.12006 D2 -0.00261 -0.00001 -0.00343 0.00195 -0.00149 -0.00410 D3 0.01487 -0.00008 -0.01050 0.01337 0.00288 0.01776 D4 -3.13795 -0.00017 0.00009 -0.01159 -0.01151 3.13372 D5 -3.10344 -0.00032 -0.01925 0.02169 0.00243 -3.10101 D6 0.00307 -0.00014 -0.00468 0.00331 -0.00136 0.00172 D7 0.05232 -0.00066 -0.01049 -0.00492 -0.01542 0.03690 D8 -3.12435 -0.00048 0.00408 -0.02330 -0.01921 3.13963 D9 1.66217 0.00030 0.06585 0.07359 0.13949 1.80165 D10 -2.52752 0.00029 0.06377 0.07962 0.14324 -2.38428 D11 -0.46765 0.00159 0.08180 0.07891 0.16081 -0.30685 D12 -1.44525 0.00008 0.05149 0.09127 0.14282 -1.30243 D13 0.64825 0.00007 0.04941 0.09731 0.14658 0.79483 D14 2.70812 0.00137 0.06744 0.09659 0.16414 2.87226 D15 -3.07080 0.00014 -0.13475 -0.00060 -0.13543 3.07695 D16 -0.93613 -0.00016 -0.13502 -0.00740 -0.14250 -1.07863 D17 1.10954 -0.00033 -0.13624 -0.00764 -0.14400 0.96555 D18 1.10879 -0.00015 -0.14096 -0.00205 -0.14302 0.96577 D19 -3.03972 -0.00046 -0.14123 -0.00885 -0.15009 3.09338 D20 -0.99405 -0.00062 -0.14245 -0.00909 -0.15158 -1.14563 D21 -0.93138 -0.00045 -0.14308 -0.00800 -0.15096 -1.08234 D22 1.20329 -0.00075 -0.14335 -0.01480 -0.15803 1.04526 D23 -3.03422 -0.00092 -0.14457 -0.01505 -0.15953 3.08944 D24 2.03460 0.00002 0.01161 -0.02439 -0.01275 2.02185 D25 -1.09614 0.00011 0.00138 -0.00032 0.00107 -1.09507 D26 -0.08509 0.00028 0.01781 -0.02232 -0.00445 -0.08954 D27 3.06735 0.00037 0.00757 0.00175 0.00938 3.07673 D28 -2.14963 -0.00051 0.00202 -0.01487 -0.01291 -2.16254 D29 1.00282 -0.00042 -0.00821 0.00921 0.00091 1.00373 Item Value Threshold Converged? Maximum Force 0.005641 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.265440 0.001800 NO RMS Displacement 0.114128 0.001200 NO Predicted change in Energy=-9.589817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781867 -1.369131 0.117984 2 6 0 2.088883 -0.016829 -2.184950 3 6 0 1.619491 0.323462 -1.002918 4 6 0 0.150912 0.458027 -0.679577 5 6 0 -0.350527 -0.769180 0.124923 6 6 0 -1.793757 -0.603576 0.530809 7 1 0 -3.797048 -1.197418 0.421648 8 1 0 3.140219 -0.137420 -2.365258 9 1 0 2.299069 0.490095 -0.185334 10 1 0 -0.018970 1.353840 -0.088911 11 1 0 -0.227616 -1.658782 -0.480917 12 1 0 -1.998970 0.223483 1.189134 13 1 0 -2.616629 -2.198707 -0.544657 14 1 0 1.438957 -0.192595 -3.022639 15 1 0 0.270709 -0.881062 1.009676 16 1 0 -0.430517 0.543406 -1.589589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.554856 0.000000 3 C 4.846983 1.316558 0.000000 4 C 3.546238 2.499473 1.509762 0.000000 5 C 2.504276 3.442713 2.519299 1.550710 0.000000 6 C 1.316381 4.774360 3.855124 2.524633 1.508337 7 H 1.073447 6.544641 5.803564 4.420360 3.485676 8 H 6.538708 1.073480 2.093082 3.483106 4.334216 9 H 5.418914 2.073551 1.076121 2.204514 2.949982 10 H 3.884710 3.273402 2.140477 1.086382 2.159368 11 H 2.639465 3.311480 2.759271 2.159544 1.083301 12 H 2.072850 5.305915 4.231826 2.858161 2.198929 13 H 1.074520 5.439944 4.951368 3.838714 2.761720 14 H 5.391021 1.074718 2.092410 2.751783 3.666314 15 H 3.217382 3.776015 2.705666 2.158955 1.086849 16 H 3.478857 2.648716 2.143617 1.083269 2.160748 6 7 8 9 10 6 C 0.000000 7 H 2.092305 0.000000 8 H 5.740089 7.550901 0.000000 9 H 4.296533 6.354429 2.419374 0.000000 10 H 2.713927 4.587315 4.169662 2.475613 0.000000 11 H 2.142393 3.710569 4.148204 3.330042 3.045175 12 H 1.076815 2.416832 6.259011 4.520330 2.613715 13 H 2.092412 1.824750 6.380030 5.614521 4.424491 14 H 4.821446 6.347325 1.824688 3.042393 3.622675 15 H 2.137365 4.122196 4.491912 2.724402 2.507109 16 H 2.769490 4.290579 3.716900 3.070084 1.754483 11 12 13 14 15 11 H 0.000000 12 H 3.077286 0.000000 13 H 2.450095 3.042127 0.000000 14 H 3.374540 5.452660 5.158746 0.000000 15 H 1.753581 2.530547 3.533958 4.254216 0.000000 16 H 2.473853 3.206820 3.659255 2.467847 3.045817 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 2.804343 0.611203 -0.068631 2 6 0 -2.750058 0.666147 -0.023535 3 6 0 -1.940638 -0.367626 0.073817 4 6 0 -0.556935 -0.421692 -0.527700 5 6 0 0.526027 -0.214666 0.562729 6 6 0 1.913522 -0.356293 -0.011619 7 1 0 3.773667 0.464306 -0.505804 8 1 0 -3.713414 0.679671 0.449881 9 1 0 -2.242104 -1.231435 0.640376 10 1 0 -0.394540 -1.386419 -1.000096 11 1 0 0.396919 0.767008 1.002263 12 1 0 2.152203 -1.325597 -0.415367 13 1 0 2.599519 1.592937 0.317165 14 1 0 -2.480469 1.545446 -0.579568 15 1 0 0.374390 -0.952331 1.346372 16 1 0 -0.443739 0.343980 -1.285595 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9163836 1.4554865 1.3995216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.8101444675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.692317384 A.U. after 11 cycles Convg = 0.8744D-08 -V/T = 2.0017 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 0.000072449 0.000532077 -0.000223963 2 6 0.000506630 0.000120175 0.000462302 3 6 -0.000425228 -0.000207013 -0.001694395 4 6 0.000903423 0.000586327 0.000351280 5 6 -0.000432598 -0.000096727 0.000910799 6 6 -0.000547128 -0.000510144 -0.000329253 7 1 0.000071204 -0.000108503 0.000159753 8 1 -0.000021785 0.000341720 -0.000038040 9 1 0.000052701 -0.000345915 0.000440582 10 1 0.000146421 0.000313599 -0.000826098 11 1 0.000036832 -0.000257084 0.000297452 12 1 -0.000002576 -0.000086314 0.000390398 13 1 0.000048009 -0.000188140 0.000159160 14 1 -0.000023657 0.000230300 -0.000055722 15 1 -0.000332073 -0.000394627 0.000103671 16 1 -0.000052624 0.000070271 -0.000107928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694395 RMS 0.000430767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001990747 RMS 0.000412491 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -8.89D-04 DEPred=-9.59D-04 R= 9.28D-01 SS= 1.41D+00 RLast= 5.80D-01 DXNew= 1.4270D+00 1.7406D+00 Trust test= 9.28D-01 RLast= 5.80D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00454 0.00649 0.01718 0.01842 Eigenvalues --- 0.03180 0.03198 0.03244 0.03373 0.04216 Eigenvalues --- 0.04308 0.05468 0.05555 0.09022 0.09980 Eigenvalues --- 0.12557 0.12762 0.15796 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.21252 0.21988 Eigenvalues --- 0.22049 0.23158 0.30257 0.31179 0.31510 Eigenvalues --- 0.35263 0.35330 0.35398 0.35561 0.36365 Eigenvalues --- 0.36412 0.36647 0.36651 0.36805 0.36809 Eigenvalues --- 0.62906 0.630341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.60597481D-04 EMin= 2.43217753D-03 Quartic linear search produced a step of 0.12391. Iteration 1 RMS(Cart)= 0.05109317 RMS(Int)= 0.00110568 Iteration 2 RMS(Cart)= 0.00162640 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48760 -0.00031 0.00004 -0.00048 -0.00043 2.48717 R2 2.02852 -0.00004 0.00001 -0.00011 -0.00010 2.02842 R3 2.03055 0.00005 -0.00001 0.00015 0.00013 2.03068 R4 2.48793 -0.00035 -0.00001 -0.00041 -0.00042 2.48752 R5 2.02858 -0.00005 0.00003 -0.00011 -0.00008 2.02850 R6 2.03092 0.00002 -0.00014 0.00001 -0.00013 2.03080 R7 2.85304 0.00026 -0.00166 0.00042 -0.00124 2.85179 R8 2.03357 0.00031 0.00006 0.00084 0.00090 2.03448 R9 2.93042 0.00199 -0.00308 0.00523 0.00215 2.93256 R10 2.05297 -0.00021 0.00037 -0.00014 0.00022 2.05319 R11 2.04708 0.00012 0.00021 0.00023 0.00044 2.04753 R12 2.85034 0.00034 -0.00033 0.00113 0.00080 2.85114 R13 2.04714 0.00005 0.00044 0.00032 0.00076 2.04790 R14 2.05385 -0.00006 0.00007 -0.00004 0.00002 2.05387 R15 2.03488 0.00017 -0.00010 0.00045 0.00035 2.03524 A1 2.12720 -0.00003 0.00011 -0.00015 -0.00006 2.12714 A2 2.12581 0.00001 -0.00003 0.00005 0.00000 2.12581 A3 2.03016 0.00002 -0.00008 0.00014 0.00004 2.03020 A4 2.12823 -0.00003 0.00025 -0.00004 0.00016 2.12839 A5 2.12524 -0.00002 -0.00016 -0.00017 -0.00037 2.12486 A6 2.02971 0.00005 -0.00007 0.00027 0.00015 2.02986 A7 2.16775 0.00115 0.00065 0.00541 0.00603 2.17378 A8 2.09092 -0.00040 0.00079 -0.00092 -0.00016 2.09077 A9 2.02391 -0.00074 -0.00145 -0.00403 -0.00551 2.01840 A10 1.93383 0.00106 -0.00272 0.00402 0.00129 1.93512 A11 1.91989 -0.00054 0.00165 -0.00175 -0.00010 1.91979 A12 1.92752 -0.00042 0.00033 -0.00126 -0.00096 1.92656 A13 1.89645 0.00002 0.00089 0.00167 0.00258 1.89903 A14 1.90142 -0.00006 -0.00081 0.00106 0.00024 1.90166 A15 1.88370 -0.00009 0.00078 -0.00388 -0.00310 1.88059 A16 1.94134 0.00068 -0.00046 0.00291 0.00245 1.94379 A17 1.89975 -0.00006 -0.00045 0.00009 -0.00036 1.89939 A18 1.89543 0.00024 -0.00049 0.00296 0.00247 1.89790 A19 1.92753 -0.00030 -0.00022 -0.00141 -0.00163 1.92590 A20 1.91683 -0.00047 0.00134 -0.00167 -0.00034 1.91649 A21 1.88165 -0.00011 0.00029 -0.00297 -0.00269 1.87897 A22 2.17728 0.00010 0.00046 0.00056 0.00100 2.17828 A23 2.08903 -0.00007 0.00017 -0.00027 -0.00012 2.08891 A24 2.01661 -0.00003 -0.00065 -0.00002 -0.00069 2.01592 D1 -3.12006 -0.00027 0.00160 -0.01432 -0.01272 -3.13278 D2 -0.00410 -0.00008 -0.00018 -0.00052 -0.00070 -0.00480 D3 0.01776 0.00012 0.00036 -0.00063 -0.00028 0.01748 D4 3.13372 0.00031 -0.00143 0.01317 0.01174 -3.13772 D5 -3.10101 -0.00039 0.00030 -0.01890 -0.01861 -3.11961 D6 0.00172 -0.00019 -0.00017 -0.00416 -0.00432 -0.00260 D7 0.03690 0.00010 -0.00191 -0.00040 -0.00232 0.03458 D8 3.13963 0.00030 -0.00238 0.01434 0.01197 -3.13159 D9 1.80165 0.00050 0.01728 0.08717 0.10445 1.90611 D10 -2.38428 0.00086 0.01775 0.09070 0.10843 -2.27584 D11 -0.30685 0.00015 0.01993 0.08402 0.10394 -0.20290 D12 -1.30243 0.00030 0.01770 0.07289 0.09060 -1.21183 D13 0.79483 0.00066 0.01816 0.07642 0.09458 0.88941 D14 2.87226 -0.00005 0.02034 0.06974 0.09009 2.96235 D15 3.07695 -0.00001 -0.01678 -0.00022 -0.01701 3.05994 D16 -1.07863 0.00002 -0.01766 -0.00006 -0.01772 -1.09635 D17 0.96555 -0.00001 -0.01784 -0.00190 -0.01975 0.94580 D18 0.96577 -0.00002 -0.01772 -0.00163 -0.01936 0.94641 D19 3.09338 0.00001 -0.01860 -0.00147 -0.02007 3.07331 D20 -1.14563 -0.00002 -0.01878 -0.00331 -0.02210 -1.16773 D21 -1.08234 0.00011 -0.01871 0.00147 -0.01722 -1.09957 D22 1.04526 0.00014 -0.01958 0.00164 -0.01793 1.02733 D23 3.08944 0.00011 -0.01977 -0.00021 -0.01997 3.06947 D24 2.02185 -0.00005 -0.00158 -0.00181 -0.00339 2.01846 D25 -1.09507 -0.00023 0.00013 -0.01509 -0.01496 -1.11003 D26 -0.08954 -0.00022 -0.00055 -0.00291 -0.00346 -0.09300 D27 3.07673 -0.00040 0.00116 -0.01619 -0.01503 3.06170 D28 -2.16254 0.00039 -0.00160 0.00266 0.00106 -2.16148 D29 1.00373 0.00020 0.00011 -0.01062 -0.01051 0.99322 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.207757 0.001800 NO RMS Displacement 0.051236 0.001200 NO Predicted change in Energy=-1.543115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795497 -1.362501 0.142160 2 6 0 2.117829 0.024945 -2.196006 3 6 0 1.620868 0.289733 -1.006190 4 6 0 0.148593 0.428132 -0.705109 5 6 0 -0.360158 -0.775489 0.131965 6 6 0 -1.802416 -0.593762 0.535971 7 1 0 -3.807434 -1.185001 0.453050 8 1 0 3.173138 -0.084187 -2.359347 9 1 0 2.281272 0.400215 -0.163144 10 1 0 -0.032327 1.343415 -0.148323 11 1 0 -0.243530 -1.681346 -0.451326 12 1 0 -2.000290 0.242462 1.185206 13 1 0 -2.636300 -2.207461 -0.502388 14 1 0 1.488531 -0.082655 -3.060460 15 1 0 0.261267 -0.871896 1.018419 16 1 0 -0.421207 0.483008 -1.625053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.615407 0.000000 3 C 4.853129 1.316338 0.000000 4 C 3.548506 2.502644 1.509105 0.000000 5 C 2.505107 3.492931 2.520825 1.551846 0.000000 6 C 1.316152 4.818176 3.857162 2.528040 1.508759 7 H 1.073395 6.602289 5.811255 4.426475 3.486332 8 H 6.596683 1.073437 2.092939 3.485233 4.378210 9 H 5.382746 2.073660 1.076599 2.200642 2.906290 10 H 3.878333 3.248775 2.139914 1.086501 2.162357 11 H 2.639398 3.395785 2.769297 2.160571 1.083701 12 H 2.072729 5.332805 4.232875 2.868006 2.198993 13 H 1.074590 5.518489 4.961176 3.839671 2.762928 14 H 5.499788 1.074651 2.091940 2.757538 3.753565 15 H 3.217504 3.818858 2.701284 2.161786 1.086860 16 H 3.488007 2.642445 2.142526 1.083504 2.162095 6 7 8 9 10 6 C 0.000000 7 H 2.092018 0.000000 8 H 5.779159 7.605904 0.000000 9 H 4.260664 6.321784 2.419376 0.000000 10 H 2.711850 4.583228 4.147491 2.498516 0.000000 11 H 2.141897 3.710212 4.226711 3.284900 3.047228 12 H 1.077000 2.416501 6.279722 4.491626 2.619785 13 H 2.092266 1.824786 6.458031 5.576519 4.417551 14 H 4.901620 6.450362 1.824681 3.042374 3.581511 15 H 2.137500 4.119710 4.528663 2.663602 2.520930 16 H 2.781582 4.308979 3.712172 3.073666 1.752786 11 12 13 14 15 11 H 0.000000 12 H 3.076602 0.000000 13 H 2.450459 3.042138 0.000000 14 H 3.516167 5.504839 5.298374 0.000000 15 H 1.752194 2.526708 3.534471 4.332013 0.000000 16 H 2.468529 3.232478 3.661371 2.455091 3.047865 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 2.821226 0.605330 -0.041669 2 6 0 -2.794024 0.632197 -0.009346 3 6 0 -1.933393 -0.359603 0.082273 4 6 0 -0.557550 -0.358853 -0.537770 5 6 0 0.540387 -0.243156 0.552814 6 6 0 1.921713 -0.355465 -0.043576 7 1 0 3.789081 0.476588 -0.487603 8 1 0 -3.755908 0.595283 0.465715 9 1 0 -2.188444 -1.238486 0.649351 10 1 0 -0.401166 -1.277694 -1.096124 11 1 0 0.426764 0.705519 1.064198 12 1 0 2.151384 -1.300222 -0.506842 13 1 0 2.629506 1.559617 0.413661 14 1 0 -2.575765 1.519839 -0.574439 15 1 0 0.390016 -1.032340 1.284825 16 1 0 -0.455614 0.469193 -1.229095 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3225352 1.4333459 1.3856714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.5135535855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.692509836 A.U. after 11 cycles Convg = 0.3170D-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 0.000135747 -0.000216958 0.000246860 2 6 0.000147544 0.001001887 0.000043401 3 6 -0.000092044 0.000683270 -0.000921924 4 6 0.000371384 -0.000350139 0.000029232 5 6 -0.000562884 -0.000175386 -0.000122196 6 6 0.000029182 -0.000413016 0.000506660 7 1 -0.000016525 0.000155155 -0.000176537 8 1 -0.000042178 -0.000146240 0.000133725 9 1 0.000099880 -0.000535574 0.000204719 10 1 0.000464525 0.000140494 -0.000230566 11 1 0.000053084 -0.000037657 0.000246333 12 1 -0.000056854 0.000103148 -0.000071514 13 1 -0.000022869 0.000084541 -0.000131155 14 1 -0.000025604 -0.000377521 0.000042001 15 1 -0.000414118 0.000061738 0.000207535 16 1 -0.000068269 0.000022258 -0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001887 RMS 0.000313995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001299127 RMS 0.000281378 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.92D-04 DEPred=-1.54D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.4000D+00 7.5619D-01 Trust test= 1.25D+00 RLast= 2.52D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00200 0.00344 0.00647 0.01721 0.01922 Eigenvalues --- 0.03172 0.03198 0.03288 0.03898 0.04250 Eigenvalues --- 0.04378 0.05454 0.05563 0.09047 0.09837 Eigenvalues --- 0.12572 0.12761 0.15835 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16015 0.21414 0.21867 Eigenvalues --- 0.22003 0.22774 0.28648 0.31180 0.31527 Eigenvalues --- 0.35261 0.35330 0.35408 0.35517 0.36350 Eigenvalues --- 0.36372 0.36647 0.36650 0.36805 0.36806 Eigenvalues --- 0.62913 0.629651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.86758091D-05. DIIS coeffs: 1.49970 -0.49970 Iteration 1 RMS(Cart)= 0.04748432 RMS(Int)= 0.00106947 Iteration 2 RMS(Cart)= 0.00154662 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48717 -0.00007 -0.00022 -0.00003 -0.00025 2.48692 R2 2.02842 -0.00001 -0.00005 -0.00002 -0.00007 2.02835 R3 2.03068 0.00001 0.00007 0.00001 0.00007 2.03075 R4 2.48752 -0.00026 -0.00021 -0.00035 -0.00055 2.48697 R5 2.02850 -0.00005 -0.00004 -0.00012 -0.00016 2.02834 R6 2.03080 0.00002 -0.00006 -0.00002 -0.00009 2.03071 R7 2.85179 0.00013 -0.00062 -0.00052 -0.00114 2.85065 R8 2.03448 0.00017 0.00045 0.00053 0.00098 2.03546 R9 2.93256 0.00100 0.00107 0.00052 0.00159 2.93416 R10 2.05319 -0.00008 0.00011 0.00034 0.00045 2.05364 R11 2.04753 0.00004 0.00022 0.00019 0.00041 2.04794 R12 2.85114 0.00000 0.00040 -0.00021 0.00019 2.85133 R13 2.04790 -0.00010 0.00038 0.00003 0.00041 2.04831 R14 2.05387 -0.00007 0.00001 -0.00020 -0.00019 2.05368 R15 2.03524 0.00005 0.00018 0.00005 0.00023 2.03546 A1 2.12714 -0.00003 -0.00003 -0.00023 -0.00029 2.12685 A2 2.12581 0.00002 0.00000 0.00023 0.00020 2.12602 A3 2.03020 0.00001 0.00002 0.00012 0.00011 2.03031 A4 2.12839 -0.00014 0.00008 -0.00110 -0.00107 2.12733 A5 2.12486 0.00010 -0.00019 0.00092 0.00069 2.12556 A6 2.02986 0.00005 0.00008 0.00040 0.00044 2.03030 A7 2.17378 0.00040 0.00301 0.00223 0.00523 2.17900 A8 2.09077 -0.00024 -0.00008 -0.00088 -0.00097 2.08980 A9 2.01840 -0.00016 -0.00275 -0.00143 -0.00420 2.01420 A10 1.93512 0.00130 0.00065 0.00545 0.00609 1.94122 A11 1.91979 -0.00068 -0.00005 -0.00421 -0.00427 1.91552 A12 1.92656 -0.00039 -0.00048 -0.00022 -0.00071 1.92585 A13 1.89903 -0.00016 0.00129 -0.00023 0.00107 1.90009 A14 1.90166 -0.00026 0.00012 -0.00104 -0.00092 1.90074 A15 1.88059 0.00016 -0.00155 0.00011 -0.00145 1.87915 A16 1.94379 0.00040 0.00122 0.00048 0.00171 1.94550 A17 1.89939 0.00000 -0.00018 0.00155 0.00137 1.90076 A18 1.89790 0.00009 0.00123 -0.00088 0.00035 1.89825 A19 1.92590 -0.00015 -0.00082 0.00066 -0.00016 1.92573 A20 1.91649 -0.00038 -0.00017 -0.00288 -0.00305 1.91343 A21 1.87897 0.00004 -0.00134 0.00110 -0.00024 1.87873 A22 2.17828 -0.00012 0.00050 -0.00083 -0.00035 2.17793 A23 2.08891 0.00003 -0.00006 0.00015 0.00007 2.08899 A24 2.01592 0.00009 -0.00035 0.00056 0.00020 2.01612 D1 -3.13278 0.00028 -0.00636 0.01354 0.00718 -3.12560 D2 -0.00480 0.00013 -0.00035 0.00222 0.00187 -0.00293 D3 0.01748 -0.00006 -0.00014 -0.00258 -0.00272 0.01476 D4 -3.13772 -0.00021 0.00587 -0.01390 -0.00803 3.13743 D5 -3.11961 0.00019 -0.00930 0.00630 -0.00301 -3.12262 D6 -0.00260 0.00010 -0.00216 0.00229 0.00014 -0.00246 D7 0.03458 -0.00028 -0.00116 -0.01557 -0.01673 0.01785 D8 -3.13159 -0.00037 0.00598 -0.01958 -0.01359 3.13801 D9 1.90611 0.00018 0.05220 0.04926 0.10146 2.00756 D10 -2.27584 0.00038 0.05419 0.04974 0.10391 -2.17193 D11 -0.20290 -0.00009 0.05194 0.04711 0.09905 -0.10385 D12 -1.21183 0.00027 0.04527 0.05312 0.09840 -1.11343 D13 0.88941 0.00047 0.04726 0.05360 0.10086 0.99027 D14 2.96235 0.00000 0.04502 0.05097 0.09600 3.05834 D15 3.05994 -0.00008 -0.00850 0.02343 0.01494 3.07488 D16 -1.09635 -0.00002 -0.00885 0.02561 0.01676 -1.07959 D17 0.94580 0.00008 -0.00987 0.02730 0.01743 0.96322 D18 0.94641 0.00005 -0.00967 0.02538 0.01570 0.96211 D19 3.07331 0.00011 -0.01003 0.02756 0.01753 3.09084 D20 -1.16773 0.00021 -0.01104 0.02924 0.01819 -1.14954 D21 -1.09957 0.00009 -0.00861 0.02595 0.01735 -1.08222 D22 1.02733 0.00016 -0.00896 0.02813 0.01917 1.04650 D23 3.06947 0.00026 -0.00998 0.02982 0.01984 3.08931 D24 2.01846 -0.00008 -0.00169 -0.00726 -0.00895 2.00951 D25 -1.11003 0.00006 -0.00748 0.00364 -0.00383 -1.11386 D26 -0.09300 -0.00024 -0.00173 -0.00999 -0.01171 -0.10471 D27 3.06170 -0.00010 -0.00751 0.00091 -0.00660 3.05510 D28 -2.16148 0.00004 0.00053 -0.00997 -0.00944 -2.17091 D29 0.99322 0.00018 -0.00525 0.00093 -0.00432 0.98890 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.203037 0.001800 NO RMS Displacement 0.047329 0.001200 NO Predicted change in Energy=-8.633017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799173 -1.364132 0.151171 2 6 0 2.128589 0.067304 -2.215627 3 6 0 1.622511 0.255177 -1.015392 4 6 0 0.151958 0.403166 -0.713492 5 6 0 -0.364635 -0.774813 0.156186 6 6 0 -1.811755 -0.585395 0.539091 7 1 0 -3.815649 -1.176965 0.440727 8 1 0 3.183763 -0.049105 -2.374194 9 1 0 2.275943 0.292773 -0.159939 10 1 0 -0.021881 1.335000 -0.182011 11 1 0 -0.238719 -1.699718 -0.394790 12 1 0 -2.018796 0.268067 1.162727 13 1 0 -2.631956 -2.222009 -0.474059 14 1 0 1.507123 0.021035 -3.091077 15 1 0 0.244915 -0.840368 1.053516 16 1 0 -0.419900 0.437594 -1.633410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.650981 0.000000 3 C 4.851218 1.316045 0.000000 4 C 3.546852 2.505251 1.508500 0.000000 5 C 2.504855 3.542714 2.526306 1.552689 0.000000 6 C 1.316019 4.851886 3.862274 2.530294 1.508858 7 H 1.073358 6.628604 5.809035 4.423905 3.485999 8 H 6.625880 1.073353 2.091994 3.486305 4.418212 9 H 5.347796 2.073258 1.077119 2.197708 2.865716 10 H 3.887117 3.219808 2.136484 1.086741 2.164063 11 H 2.639435 3.470153 2.769646 2.162480 1.083918 12 H 2.072754 5.352979 4.243051 2.872390 2.199312 13 H 1.074629 5.562086 4.952774 3.833933 2.762667 14 H 5.565523 1.074604 2.092033 2.763223 3.831653 15 H 3.217923 3.880643 2.716315 2.162715 1.086761 16 H 3.477339 2.640244 2.141651 1.083723 2.162323 6 7 8 9 10 6 C 0.000000 7 H 2.091702 0.000000 8 H 5.807757 7.628080 0.000000 9 H 4.238998 6.295111 2.417424 0.000000 10 H 2.722418 4.592434 4.122810 2.523236 0.000000 11 H 2.142030 3.710227 4.284384 3.216940 3.049887 12 H 1.077119 2.416212 6.298970 4.493867 2.633313 13 H 2.092296 1.824850 6.492658 5.523610 4.421549 14 H 4.955888 6.499288 1.824818 3.042448 3.539352 15 H 2.135308 4.120314 4.583898 2.623272 2.515936 16 H 2.775523 4.294177 3.711068 3.075656 1.752232 11 12 13 14 15 11 H 0.000000 12 H 3.076802 0.000000 13 H 2.450847 3.042287 0.000000 14 H 3.644025 5.530640 5.386279 0.000000 15 H 1.752135 2.522884 3.538192 4.417333 0.000000 16 H 2.476915 3.225460 3.648393 2.451883 3.048728 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 -2.825767 0.611700 0.004719 2 6 0 2.825209 0.611570 -0.002658 3 6 0 1.928661 -0.348131 -0.087228 4 6 0 0.558174 -0.305248 0.541658 5 6 0 -0.556355 -0.298262 -0.539369 6 6 0 -1.929852 -0.349072 0.083188 7 1 0 -3.785401 0.531619 0.478837 8 1 0 3.781636 0.538041 -0.484246 9 1 0 2.148939 -1.236520 -0.655054 10 1 0 0.420841 -1.172191 1.182405 11 1 0 -0.450847 0.593230 -1.146813 12 1 0 -2.154699 -1.244156 0.638575 13 1 0 -2.636079 1.520273 -0.536890 14 1 0 2.638967 1.512881 0.552073 15 1 0 -0.418118 -1.158079 -1.189489 16 1 0 0.454338 0.579561 1.158738 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5023173 1.4197306 1.3763502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.2899406647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.692595356 A.U. after 13 cycles Convg = 0.5429D-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 -0.000079978 0.000078634 -0.000354497 2 6 -0.000184516 -0.000289085 -0.000040252 3 6 0.000194295 0.000149892 0.000302002 4 6 -0.000482033 -0.000391960 -0.000341490 5 6 0.000046370 -0.000168936 -0.000134213 6 6 0.000142909 0.000205563 -0.000005194 7 1 -0.000007398 -0.000046852 0.000072498 8 1 0.000024959 0.000133960 0.000026593 9 1 0.000147253 0.000067830 -0.000151889 10 1 0.000193057 -0.000009072 0.000149317 11 1 -0.000067584 0.000116614 0.000167617 12 1 0.000018628 -0.000089700 0.000035458 13 1 0.000022135 -0.000076299 0.000156797 14 1 0.000025722 0.000116202 -0.000030357 15 1 -0.000047786 0.000052003 0.000144638 16 1 0.000053966 0.000151207 0.000002972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482033 RMS 0.000165346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000425883 RMS 0.000116042 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.55D-05 DEPred=-8.63D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.4000D+00 7.5799D-01 Trust test= 9.91D-01 RLast= 2.53D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00213 0.00328 0.00647 0.01720 0.01920 Eigenvalues --- 0.03163 0.03198 0.03294 0.03974 0.04257 Eigenvalues --- 0.04349 0.05435 0.05566 0.09089 0.09777 Eigenvalues --- 0.12634 0.12789 0.15887 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16021 0.21448 0.21753 Eigenvalues --- 0.22012 0.22725 0.28738 0.31198 0.31546 Eigenvalues --- 0.35274 0.35338 0.35421 0.35520 0.36351 Eigenvalues --- 0.36384 0.36647 0.36652 0.36806 0.36807 Eigenvalues --- 0.62927 0.629731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.82950976D-06. DIIS coeffs: 0.96982 0.06152 -0.03134 Iteration 1 RMS(Cart)= 0.00912521 RMS(Int)= 0.00002617 Iteration 2 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48692 0.00011 -0.00001 0.00017 0.00016 2.48708 R2 2.02835 0.00002 0.00000 0.00005 0.00005 2.02840 R3 2.03075 -0.00003 0.00000 -0.00007 -0.00007 2.03069 R4 2.48697 -0.00001 0.00000 -0.00003 -0.00002 2.48694 R5 2.02834 0.00001 0.00000 0.00001 0.00001 2.02835 R6 2.03071 0.00000 0.00000 0.00001 0.00001 2.03072 R7 2.85065 0.00016 0.00000 0.00048 0.00047 2.85113 R8 2.03546 -0.00003 0.00000 -0.00004 -0.00004 2.03542 R9 2.93416 -0.00002 0.00002 -0.00005 -0.00003 2.93412 R10 2.05364 0.00003 -0.00001 0.00010 0.00009 2.05374 R11 2.04794 -0.00003 0.00000 -0.00004 -0.00004 2.04790 R12 2.85133 -0.00011 0.00002 -0.00033 -0.00032 2.85101 R13 2.04831 -0.00019 0.00001 -0.00051 -0.00049 2.04781 R14 2.05368 0.00009 0.00001 0.00021 0.00022 2.05390 R15 2.03546 -0.00005 0.00000 -0.00014 -0.00014 2.03533 A1 2.12685 0.00001 0.00001 0.00002 0.00002 2.12687 A2 2.12602 -0.00001 -0.00001 -0.00003 -0.00004 2.12598 A3 2.03031 0.00000 0.00000 0.00001 0.00001 2.03032 A4 2.12733 -0.00007 0.00004 -0.00053 -0.00049 2.12683 A5 2.12556 0.00006 -0.00003 0.00042 0.00039 2.12594 A6 2.03030 0.00001 -0.00001 0.00011 0.00010 2.03040 A7 2.17900 -0.00027 0.00003 -0.00104 -0.00101 2.17800 A8 2.08980 -0.00006 0.00002 -0.00065 -0.00063 2.08917 A9 2.01420 0.00034 -0.00005 0.00174 0.00170 2.01590 A10 1.94122 0.00043 -0.00014 0.00229 0.00214 1.94336 A11 1.91552 -0.00020 0.00013 -0.00238 -0.00226 1.91326 A12 1.92585 -0.00017 -0.00001 -0.00016 -0.00017 1.92568 A13 1.90009 -0.00017 0.00005 -0.00143 -0.00138 1.89872 A14 1.90074 0.00003 0.00004 0.00141 0.00144 1.90218 A15 1.87915 0.00008 -0.00005 0.00022 0.00016 1.87931 A16 1.94550 -0.00025 0.00003 -0.00129 -0.00127 1.94423 A17 1.90076 0.00016 -0.00005 0.00126 0.00121 1.90197 A18 1.89825 0.00009 0.00007 0.00032 0.00039 1.89864 A19 1.92573 -0.00001 -0.00005 -0.00045 -0.00050 1.92524 A20 1.91343 0.00004 0.00008 -0.00042 -0.00034 1.91310 A21 1.87873 -0.00002 -0.00008 0.00066 0.00059 1.87931 A22 2.17793 -0.00009 0.00004 -0.00044 -0.00040 2.17753 A23 2.08899 0.00004 -0.00001 0.00019 0.00018 2.08917 A24 2.01612 0.00005 -0.00003 0.00027 0.00024 2.01636 D1 -3.12560 -0.00009 -0.00062 -0.00207 -0.00269 -3.12829 D2 -0.00293 -0.00006 -0.00008 -0.00127 -0.00135 -0.00428 D3 0.01476 0.00014 0.00007 0.00342 0.00349 0.01825 D4 3.13743 0.00016 0.00061 0.00422 0.00483 -3.14093 D5 -3.12262 -0.00015 -0.00049 -0.00511 -0.00560 -3.12822 D6 -0.00246 -0.00008 -0.00014 -0.00140 -0.00154 -0.00400 D7 0.01785 0.00007 0.00043 -0.00017 0.00026 0.01811 D8 3.13801 0.00014 0.00079 0.00354 0.00432 -3.14085 D9 2.00756 0.00011 0.00021 0.00375 0.00396 2.01153 D10 -2.17193 0.00004 0.00026 0.00186 0.00212 -2.16981 D11 -0.10385 -0.00009 0.00027 0.00056 0.00083 -0.10302 D12 -1.11343 0.00005 -0.00013 0.00021 0.00008 -1.11334 D13 0.99027 -0.00002 -0.00008 -0.00168 -0.00176 0.98851 D14 3.05834 -0.00015 -0.00007 -0.00298 -0.00305 3.05529 D15 3.07488 -0.00001 -0.00098 0.01286 0.01187 3.08675 D16 -1.07959 -0.00007 -0.00106 0.01231 0.01124 -1.06834 D17 0.96322 0.00004 -0.00114 0.01398 0.01284 0.97606 D18 0.96211 0.00009 -0.00108 0.01532 0.01424 0.97636 D19 3.09084 0.00002 -0.00116 0.01477 0.01361 3.10445 D20 -1.14954 0.00014 -0.00124 0.01645 0.01521 -1.13433 D21 -1.08222 0.00007 -0.00106 0.01507 0.01401 -1.06821 D22 1.04650 0.00000 -0.00114 0.01452 0.01338 1.05988 D23 3.08931 0.00012 -0.00122 0.01620 0.01498 3.10429 D24 2.00951 0.00003 0.00016 0.00039 0.00055 2.01006 D25 -1.11386 0.00000 -0.00035 -0.00038 -0.00074 -1.11460 D26 -0.10471 0.00000 0.00025 -0.00004 0.00021 -0.10450 D27 3.05510 -0.00003 -0.00027 -0.00081 -0.00108 3.05402 D28 -2.17091 0.00000 0.00032 -0.00033 -0.00001 -2.17092 D29 0.98890 -0.00002 -0.00020 -0.00109 -0.00129 0.98761 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.023157 0.001800 NO RMS Displacement 0.009119 0.001200 NO Predicted change in Energy=-6.994282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797795 -1.365333 0.144643 2 6 0 2.123763 0.065971 -2.219864 3 6 0 1.624135 0.250411 -1.016412 4 6 0 0.155045 0.402551 -0.708263 5 6 0 -0.364393 -0.773021 0.162943 6 6 0 -1.814003 -0.583338 0.535503 7 1 0 -3.816174 -1.179605 0.428473 8 1 0 3.178277 -0.048670 -2.384044 9 1 0 2.282647 0.285336 -0.164780 10 1 0 -0.011213 1.334245 -0.174017 11 1 0 -0.234539 -1.700198 -0.382763 12 1 0 -2.026037 0.272069 1.154658 13 1 0 -2.624790 -2.227689 -0.472739 14 1 0 1.498318 0.026175 -3.092802 15 1 0 0.239156 -0.833578 1.064809 16 1 0 -0.420055 0.442285 -1.625919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.644578 0.000000 3 C 4.848932 1.316033 0.000000 4 C 3.545719 2.504811 1.508751 0.000000 5 C 2.504518 3.545786 2.528347 1.552671 0.000000 6 C 1.316105 4.849707 3.863208 2.529048 1.508692 7 H 1.073382 6.621782 5.807718 4.423343 3.485772 8 H 6.621277 1.073358 2.091704 3.485940 4.422934 9 H 5.350827 2.072857 1.077096 2.199046 2.869555 10 H 3.892853 3.217473 2.135109 1.086791 2.163065 11 H 2.638290 3.472158 2.767860 2.163164 1.083657 12 H 2.072878 5.352636 4.247089 2.871344 2.199266 13 H 1.074593 5.555365 4.948729 3.834204 2.762163 14 H 5.556432 1.074610 2.092249 2.762620 3.835138 15 H 3.217536 3.892302 2.724827 2.163071 1.086877 16 H 3.472178 2.639203 2.141735 1.083703 2.163353 6 7 8 9 10 6 C 0.000000 7 H 2.091812 0.000000 8 H 5.807968 7.623097 0.000000 9 H 4.245885 6.300287 2.416370 0.000000 10 H 2.725913 4.600018 4.119408 2.522318 0.000000 11 H 2.141330 3.709074 4.287188 3.213423 3.049802 12 H 1.077048 2.416463 6.301601 4.506202 2.636875 13 H 2.092324 1.824844 6.486663 5.522054 4.428024 14 H 4.950513 6.488228 1.824884 3.042310 3.536812 15 H 2.135005 4.119509 4.598816 2.634334 2.509349 16 H 2.768888 4.287736 3.709958 3.076388 1.752360 11 12 13 14 15 11 H 0.000000 12 H 3.076193 0.000000 13 H 2.449417 3.042321 0.000000 14 H 3.650680 5.524714 5.380023 0.000000 15 H 1.752393 2.522226 3.536918 4.428363 0.000000 16 H 2.483966 3.215550 3.649581 2.450520 3.049984 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 -2.822104 0.616838 0.002086 2 6 0 2.822472 0.616382 -0.002436 3 6 0 1.929338 -0.346293 -0.089105 4 6 0 0.558427 -0.307856 0.539746 5 6 0 -0.558379 -0.308077 -0.538925 6 6 0 -1.929775 -0.346685 0.088716 7 1 0 -3.781463 0.545095 0.478145 8 1 0 3.781230 0.544342 -0.479607 9 1 0 2.155084 -1.234316 -0.655312 10 1 0 0.426364 -1.175678 1.180493 11 1 0 -0.452091 0.576125 -1.156341 12 1 0 -2.156724 -1.234964 0.653948 13 1 0 -2.631680 1.516962 -0.553131 14 1 0 2.633241 1.516156 0.553786 15 1 0 -0.425869 -1.175917 -1.179704 16 1 0 0.452039 0.576339 1.157235 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4310104 1.4213531 1.3770839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.2885689037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.692601859 A.U. after 9 cycles Convg = 0.7906D-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 0.000007094 -0.000087456 0.000119564 2 6 -0.000013804 0.000112877 -0.000106881 3 6 0.000040883 0.000136307 0.000150554 4 6 -0.000112648 -0.000191729 -0.000030054 5 6 0.000057129 0.000002295 -0.000130855 6 6 -0.000037518 0.000033892 0.000057070 7 1 -0.000010365 0.000038367 -0.000055647 8 1 0.000009977 -0.000064762 -0.000002833 9 1 0.000005383 -0.000046032 -0.000044878 10 1 0.000005756 0.000033792 0.000061726 11 1 0.000002601 0.000010574 0.000018844 12 1 -0.000021119 0.000010514 -0.000032403 13 1 -0.000002962 0.000036933 -0.000047393 14 1 0.000006865 -0.000057133 0.000014945 15 1 0.000012626 0.000037510 -0.000004662 16 1 0.000050100 -0.000005947 0.000032904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191729 RMS 0.000064291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107414 RMS 0.000039009 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.50D-06 DEPred=-6.99D-06 R= 9.30D-01 SS= 1.41D+00 RLast= 4.25D-02 DXNew= 2.4000D+00 1.2758D-01 Trust test= 9.30D-01 RLast= 4.25D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00217 0.00312 0.00647 0.01723 0.01948 Eigenvalues --- 0.03171 0.03208 0.03293 0.04140 0.04229 Eigenvalues --- 0.05017 0.05432 0.05555 0.09085 0.09765 Eigenvalues --- 0.12598 0.12765 0.15606 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16038 0.20307 0.21572 Eigenvalues --- 0.22007 0.22741 0.28879 0.31142 0.31692 Eigenvalues --- 0.35224 0.35346 0.35398 0.35585 0.36364 Eigenvalues --- 0.36376 0.36650 0.36652 0.36805 0.36810 Eigenvalues --- 0.62921 0.630711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.83775985D-07. DIIS coeffs: 0.97747 0.06501 -0.11335 0.07087 Iteration 1 RMS(Cart)= 0.00168272 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48708 0.00001 0.00002 0.00000 0.00002 2.48710 R2 2.02840 0.00000 0.00000 0.00000 0.00001 2.02840 R3 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R4 2.48694 0.00009 0.00001 0.00015 0.00015 2.48709 R5 2.02835 0.00002 0.00000 0.00005 0.00005 2.02840 R6 2.03072 -0.00001 0.00001 -0.00004 -0.00003 2.03069 R7 2.85113 0.00004 0.00003 0.00019 0.00022 2.85134 R8 2.03542 -0.00003 -0.00002 -0.00009 -0.00011 2.03531 R9 2.93412 -0.00011 -0.00008 -0.00025 -0.00033 2.93379 R10 2.05374 0.00006 0.00000 0.00015 0.00015 2.05389 R11 2.04790 -0.00005 -0.00001 -0.00015 -0.00016 2.04774 R12 2.85101 0.00008 -0.00004 0.00029 0.00025 2.85126 R13 2.04781 -0.00002 -0.00003 -0.00006 -0.00009 2.04773 R14 2.05390 0.00000 -0.00001 0.00004 0.00002 2.05392 R15 2.03533 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 A1 2.12687 0.00000 -0.00001 0.00004 0.00003 2.12691 A2 2.12598 -0.00001 0.00001 -0.00006 -0.00005 2.12593 A3 2.03032 0.00000 0.00000 0.00002 0.00002 2.03034 A4 2.12683 0.00001 -0.00005 0.00009 0.00004 2.12688 A5 2.12594 0.00000 0.00005 -0.00003 0.00001 2.12596 A6 2.03040 -0.00001 0.00001 -0.00006 -0.00005 2.03035 A7 2.17800 -0.00009 -0.00018 -0.00032 -0.00050 2.17749 A8 2.08917 0.00000 -0.00002 -0.00008 -0.00009 2.08908 A9 2.01590 0.00008 0.00017 0.00040 0.00058 2.01647 A10 1.94336 0.00010 0.00012 0.00035 0.00047 1.94383 A11 1.91326 -0.00003 -0.00012 -0.00002 -0.00015 1.91311 A12 1.92568 -0.00005 0.00004 -0.00029 -0.00025 1.92543 A13 1.89872 -0.00005 -0.00011 -0.00029 -0.00040 1.89832 A14 1.90218 -0.00001 -0.00009 0.00026 0.00017 1.90235 A15 1.87931 0.00003 0.00015 -0.00002 0.00014 1.87945 A16 1.94423 -0.00005 -0.00007 -0.00031 -0.00038 1.94384 A17 1.90197 0.00003 0.00006 0.00025 0.00031 1.90228 A18 1.89864 -0.00002 -0.00017 -0.00016 -0.00032 1.89831 A19 1.92524 0.00001 0.00012 0.00005 0.00017 1.92541 A20 1.91310 0.00003 -0.00010 0.00021 0.00011 1.91321 A21 1.87931 0.00000 0.00017 -0.00004 0.00012 1.87944 A22 2.17753 -0.00001 -0.00008 0.00001 -0.00007 2.17746 A23 2.08917 -0.00001 0.00001 -0.00011 -0.00010 2.08907 A24 2.01636 0.00002 0.00005 0.00010 0.00015 2.01652 D1 -3.12829 0.00007 0.00127 0.00037 0.00164 -3.12665 D2 -0.00428 0.00004 0.00016 0.00063 0.00079 -0.00350 D3 0.01825 -0.00004 -0.00017 -0.00035 -0.00053 0.01773 D4 -3.14093 -0.00007 -0.00128 -0.00009 -0.00138 3.14088 D5 -3.12822 0.00007 0.00132 0.00033 0.00165 -3.12657 D6 -0.00400 0.00004 0.00035 0.00004 0.00039 -0.00361 D7 0.01811 -0.00003 -0.00055 0.00054 -0.00001 0.01810 D8 -3.14085 -0.00007 -0.00152 0.00025 -0.00127 3.14106 D9 2.01153 -0.00001 -0.00318 0.00071 -0.00247 2.00906 D10 -2.16981 -0.00002 -0.00332 0.00056 -0.00276 -2.17257 D11 -0.10302 -0.00003 -0.00318 0.00035 -0.00283 -0.10585 D12 -1.11334 0.00002 -0.00224 0.00099 -0.00125 -1.11459 D13 0.98851 0.00001 -0.00238 0.00084 -0.00154 0.98697 D14 3.05529 0.00000 -0.00224 0.00063 -0.00161 3.05368 D15 3.08675 0.00000 0.00157 -0.00063 0.00094 3.08769 D16 -1.06834 0.00000 0.00171 -0.00060 0.00112 -1.06723 D17 0.97606 0.00001 0.00185 -0.00060 0.00125 0.97731 D18 0.97636 0.00000 0.00172 -0.00063 0.00108 0.97744 D19 3.10445 0.00000 0.00186 -0.00060 0.00126 3.10571 D20 -1.13433 0.00001 0.00200 -0.00060 0.00140 -1.13293 D21 -1.06821 0.00000 0.00164 -0.00060 0.00104 -1.06716 D22 1.05988 0.00000 0.00178 -0.00056 0.00122 1.06110 D23 3.10429 0.00001 0.00192 -0.00056 0.00136 3.10565 D24 2.01006 0.00000 -0.00015 0.00006 -0.00009 2.00997 D25 -1.11460 0.00003 0.00091 -0.00018 0.00073 -1.11387 D26 -0.10450 -0.00001 -0.00026 -0.00008 -0.00034 -0.10485 D27 3.05402 0.00002 0.00081 -0.00033 0.00048 3.05450 D28 -2.17092 -0.00004 -0.00048 -0.00019 -0.00067 -2.17159 D29 0.98761 -0.00001 0.00059 -0.00044 0.00015 0.98776 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005064 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-4.849674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797290 -1.365627 0.143733 2 6 0 2.122496 0.065396 -2.220106 3 6 0 1.624329 0.251440 -1.016207 4 6 0 0.155269 0.402916 -0.707027 5 6 0 -0.363885 -0.773027 0.163537 6 6 0 -1.813842 -0.583588 0.535402 7 1 0 -3.816061 -1.179333 0.425793 8 1 0 3.176756 -0.050216 -2.385403 9 1 0 2.283902 0.287069 -0.165497 10 1 0 -0.010766 1.334127 -0.171708 11 1 0 -0.233404 -1.700124 -0.382062 12 1 0 -2.026569 0.272012 1.154033 13 1 0 -2.623799 -2.227484 -0.474200 14 1 0 1.495921 0.023692 -3.092123 15 1 0 0.239375 -0.833119 1.065642 16 1 0 -0.420093 0.443479 -1.624381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.642682 0.000000 3 C 4.848823 1.316113 0.000000 4 C 3.545299 2.504657 1.508865 0.000000 5 C 2.504601 3.544968 2.528701 1.552497 0.000000 6 C 1.316115 4.848583 3.863390 2.528679 1.508823 7 H 1.073385 6.619410 5.807264 4.422472 3.485882 8 H 6.619371 1.073384 2.091823 3.485923 4.422183 9 H 5.352153 2.072825 1.077039 2.199489 2.871036 10 H 3.892672 3.218139 2.135164 1.086871 2.162679 11 H 2.638534 3.470697 2.768017 2.163203 1.083611 12 H 2.072819 5.351845 4.247284 2.870731 2.199478 13 H 1.074587 5.552730 4.948276 3.833593 2.762131 14 H 5.552713 1.074593 2.092315 2.762216 3.833140 15 H 3.217890 3.892250 2.725521 2.162686 1.086889 16 H 3.471333 2.638673 2.141592 1.083616 2.163261 6 7 8 9 10 6 C 0.000000 7 H 2.091842 0.000000 8 H 5.807036 7.620841 0.000000 9 H 4.247448 6.301548 2.416388 0.000000 10 H 2.725568 4.599430 4.120334 2.522275 0.000000 11 H 2.141536 3.709350 4.285414 3.214447 3.049672 12 H 1.077037 2.416406 6.301272 4.507943 2.636122 13 H 2.092300 1.824855 6.483799 5.523025 4.427699 14 H 4.947954 6.483837 1.824862 3.042272 3.537819 15 H 2.135210 4.120174 4.599006 2.636402 2.508099 16 H 2.768043 4.285946 3.709477 3.076426 1.752444 11 12 13 14 15 11 H 0.000000 12 H 3.076418 0.000000 13 H 2.449609 3.042254 0.000000 14 H 3.647813 5.522629 5.375259 0.000000 15 H 1.752446 2.522624 3.537391 4.427193 0.000000 16 H 2.484602 3.213993 3.648737 2.449816 3.049725 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 2.821427 0.617399 -0.002353 2 6 0 -2.821253 0.617589 0.001976 3 6 0 -1.929717 -0.346679 0.088596 4 6 0 -0.558235 -0.309247 -0.539344 5 6 0 0.558163 -0.308377 0.539498 6 6 0 1.929619 -0.346678 -0.088344 7 1 0 3.780228 0.546580 -0.479680 8 1 0 -3.780013 0.547381 0.479474 9 1 0 -2.157042 -1.234236 0.654793 10 1 0 -0.425895 -1.178122 -1.178743 11 1 0 0.451457 0.575875 1.156690 12 1 0 2.156801 -1.234768 -0.653758 13 1 0 2.630326 1.517918 0.551980 14 1 0 -2.630075 1.517531 -0.553276 15 1 0 0.425800 -1.176223 1.180319 16 1 0 -0.451614 0.574010 -1.157983 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4140835 1.4219931 1.3774663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.2937649658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.692602362 A.U. after 14 cycles Convg = 0.2337D-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 0.000003223 0.000007146 -0.000016023 2 6 -0.000007299 0.000013097 -0.000004218 3 6 -0.000009049 -0.000008693 0.000006291 4 6 -0.000001494 -0.000001597 0.000015373 5 6 0.000037208 0.000018533 -0.000017104 6 6 -0.000011463 -0.000006987 0.000015530 7 1 0.000002618 -0.000001038 0.000002862 8 1 -0.000000840 -0.000000542 -0.000001124 9 1 -0.000005787 -0.000005103 0.000000733 10 1 -0.000005293 0.000008794 -0.000001039 11 1 -0.000009664 -0.000009094 0.000002837 12 1 0.000006371 0.000002334 -0.000002967 13 1 -0.000000244 -0.000004052 0.000002570 14 1 0.000000565 -0.000007644 0.000003044 15 1 -0.000007456 -0.000002224 -0.000000577 16 1 0.000008602 -0.000002928 -0.000006188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037208 RMS 0.000009284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021895 RMS 0.000006000 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.03D-07 DEPred=-4.85D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.37D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00216 0.00314 0.00646 0.01723 0.01923 Eigenvalues --- 0.03164 0.03233 0.03294 0.04156 0.04298 Eigenvalues --- 0.05007 0.05433 0.05508 0.09107 0.09716 Eigenvalues --- 0.12484 0.12742 0.15684 0.15998 0.16000 Eigenvalues --- 0.16003 0.16011 0.16073 0.20085 0.21579 Eigenvalues --- 0.22015 0.22876 0.28311 0.31308 0.31765 Eigenvalues --- 0.35210 0.35344 0.35383 0.35504 0.36328 Eigenvalues --- 0.36375 0.36645 0.36652 0.36806 0.36810 Eigenvalues --- 0.62918 0.630571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.94749 0.04523 0.01192 -0.00849 0.00385 Iteration 1 RMS(Cart)= 0.00016147 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48710 0.00000 0.00000 0.00000 0.00000 2.48709 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.48709 0.00000 -0.00001 0.00001 0.00000 2.48709 R5 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R6 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R7 2.85134 -0.00002 -0.00002 -0.00005 -0.00007 2.85127 R8 2.03531 0.00000 0.00001 -0.00001 -0.00001 2.03530 R9 2.93379 -0.00002 0.00002 -0.00009 -0.00007 2.93372 R10 2.05389 0.00001 -0.00001 0.00003 0.00003 2.05391 R11 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R12 2.85126 0.00000 -0.00001 0.00001 0.00000 2.85126 R13 2.04773 0.00001 0.00001 0.00001 0.00001 2.04774 R14 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R15 2.03530 0.00000 0.00000 -0.00001 0.00000 2.03530 A1 2.12691 0.00000 0.00000 -0.00001 -0.00002 2.12689 A2 2.12593 0.00000 0.00000 0.00001 0.00001 2.12595 A3 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A4 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A5 2.12596 0.00000 0.00000 -0.00001 -0.00001 2.12595 A6 2.03035 0.00000 0.00000 -0.00001 0.00000 2.03034 A7 2.17749 -0.00001 0.00003 -0.00009 -0.00005 2.17744 A8 2.08908 0.00001 0.00001 0.00004 0.00005 2.08913 A9 2.01647 0.00000 -0.00004 0.00004 0.00000 2.01647 A10 1.94383 -0.00001 -0.00002 -0.00003 -0.00005 1.94378 A11 1.91311 0.00001 0.00000 0.00006 0.00007 1.91318 A12 1.92543 0.00000 0.00001 -0.00013 -0.00011 1.92532 A13 1.89832 0.00001 0.00003 0.00004 0.00007 1.89839 A14 1.90235 0.00001 -0.00002 0.00004 0.00002 1.90237 A15 1.87945 0.00000 0.00000 0.00002 0.00001 1.87946 A16 1.94384 -0.00001 0.00003 -0.00008 -0.00005 1.94379 A17 1.90228 0.00001 -0.00002 0.00011 0.00009 1.90237 A18 1.89831 0.00001 0.00001 0.00006 0.00007 1.89838 A19 1.92541 -0.00001 0.00000 -0.00008 -0.00008 1.92533 A20 1.91321 0.00000 -0.00002 -0.00002 -0.00004 1.91318 A21 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A22 2.17746 -0.00001 0.00000 -0.00002 -0.00002 2.17744 A23 2.08907 0.00001 0.00000 0.00004 0.00005 2.08912 A24 2.01652 0.00000 -0.00001 -0.00002 -0.00003 2.01649 D1 -3.12665 0.00000 0.00002 0.00001 0.00003 -3.12662 D2 -0.00350 0.00000 -0.00002 -0.00016 -0.00018 -0.00368 D3 0.01773 0.00001 -0.00001 0.00023 0.00022 0.01795 D4 3.14088 0.00000 -0.00005 0.00006 0.00002 3.14090 D5 -3.12657 0.00000 0.00001 0.00000 0.00002 -3.12655 D6 -0.00361 0.00000 0.00001 -0.00002 -0.00001 -0.00362 D7 0.01810 -0.00001 -0.00007 -0.00012 -0.00019 0.01791 D8 3.14106 -0.00001 -0.00007 -0.00015 -0.00022 3.14084 D9 2.00906 0.00000 0.00017 0.00013 0.00029 2.00935 D10 -2.17257 0.00000 0.00019 0.00020 0.00039 -2.17217 D11 -0.10585 0.00000 0.00020 0.00018 0.00038 -0.10547 D12 -1.11459 0.00000 0.00017 0.00015 0.00032 -1.11427 D13 0.98697 0.00000 0.00020 0.00022 0.00042 0.98739 D14 3.05368 0.00000 0.00020 0.00020 0.00040 3.05409 D15 3.08769 0.00001 0.00000 0.00000 0.00000 3.08769 D16 -1.06723 0.00000 0.00001 -0.00007 -0.00007 -1.06730 D17 0.97731 0.00001 0.00000 0.00004 0.00004 0.97735 D18 0.97744 0.00000 -0.00001 -0.00008 -0.00009 0.97735 D19 3.10571 0.00000 -0.00001 -0.00016 -0.00016 3.10555 D20 -1.13293 0.00000 -0.00001 -0.00004 -0.00006 -1.13299 D21 -1.06716 0.00000 -0.00001 -0.00015 -0.00016 -1.06732 D22 1.06110 -0.00001 0.00000 -0.00022 -0.00023 1.06088 D23 3.10565 0.00000 -0.00001 -0.00011 -0.00012 3.10552 D24 2.00997 0.00000 -0.00003 -0.00022 -0.00025 2.00972 D25 -1.11387 0.00000 0.00001 -0.00006 -0.00005 -1.11392 D26 -0.10485 -0.00001 -0.00002 -0.00025 -0.00028 -0.10512 D27 3.05450 0.00000 0.00001 -0.00009 -0.00008 3.05442 D28 -2.17159 0.00000 -0.00001 -0.00021 -0.00022 -2.17181 D29 0.98776 0.00000 0.00002 -0.00005 -0.00002 0.98773 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.187933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0746 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,9) 1.077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5525 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5088 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0836 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,12) 1.077 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.8628 -DE/DX = 0.0 ! ! A2 A(6,1,13) 121.8071 -DE/DX = 0.0 ! ! A3 A(7,1,13) 116.33 -DE/DX = 0.0 ! ! A4 A(3,2,8) 121.8611 -DE/DX = 0.0 ! ! A5 A(3,2,14) 121.8083 -DE/DX = 0.0 ! ! A6 A(8,2,14) 116.3304 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.7612 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.6955 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.5354 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.3731 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.6134 -DE/DX = 0.0 ! ! A12 A(3,4,16) 110.319 -DE/DX = 0.0 ! ! A13 A(5,4,10) 108.7657 -DE/DX = 0.0 ! ! A14 A(5,4,16) 108.9967 -DE/DX = 0.0 ! ! A15 A(10,4,16) 107.6846 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.374 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.9924 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.7653 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3178 -DE/DX = 0.0 ! ! A20 A(6,5,15) 109.6189 -DE/DX = 0.0 ! ! A21 A(11,5,15) 107.6838 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7595 -DE/DX = 0.0 ! ! A23 A(1,6,12) 119.6949 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.5379 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -179.1439 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.2004 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 1.0158 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) 179.9592 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) -179.1391 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) -0.207 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 1.0373 -DE/DX = 0.0 ! ! D8 D(14,2,3,9) 179.9695 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 115.1105 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -124.4789 -DE/DX = 0.0 ! ! D11 D(2,3,4,16) -6.065 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) -63.8615 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) 56.5491 -DE/DX = 0.0 ! ! D14 D(9,3,4,16) 174.963 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.9114 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -61.1477 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) 55.9959 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) 56.0031 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 177.944 -DE/DX = 0.0 ! ! D20 D(10,4,5,15) -64.9124 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -61.144 -DE/DX = 0.0 ! ! D22 D(16,4,5,11) 60.7968 -DE/DX = 0.0 ! ! D23 D(16,4,5,15) 177.9405 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 115.1628 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) -63.8201 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -6.0072 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 175.0099 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -124.4229 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 56.5943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797290 -1.365627 0.143733 2 6 0 2.122496 0.065396 -2.220106 3 6 0 1.624329 0.251440 -1.016207 4 6 0 0.155269 0.402916 -0.707027 5 6 0 -0.363885 -0.773027 0.163537 6 6 0 -1.813842 -0.583588 0.535402 7 1 0 -3.816061 -1.179333 0.425793 8 1 0 3.176756 -0.050216 -2.385403 9 1 0 2.283902 0.287069 -0.165497 10 1 0 -0.010766 1.334127 -0.171708 11 1 0 -0.233404 -1.700124 -0.382062 12 1 0 -2.026569 0.272012 1.154033 13 1 0 -2.623799 -2.227484 -0.474200 14 1 0 1.495921 0.023692 -3.092123 15 1 0 0.239375 -0.833119 1.065642 16 1 0 -0.420093 0.443479 -1.624381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.642682 0.000000 3 C 4.848823 1.316113 0.000000 4 C 3.545299 2.504657 1.508865 0.000000 5 C 2.504601 3.544968 2.528701 1.552497 0.000000 6 C 1.316115 4.848583 3.863390 2.528679 1.508823 7 H 1.073385 6.619410 5.807264 4.422472 3.485882 8 H 6.619371 1.073384 2.091823 3.485923 4.422183 9 H 5.352153 2.072825 1.077039 2.199489 2.871036 10 H 3.892672 3.218139 2.135164 1.086871 2.162679 11 H 2.638534 3.470697 2.768017 2.163203 1.083611 12 H 2.072819 5.351845 4.247284 2.870731 2.199478 13 H 1.074587 5.552730 4.948276 3.833593 2.762131 14 H 5.552713 1.074593 2.092315 2.762216 3.833140 15 H 3.217890 3.892250 2.725521 2.162686 1.086889 16 H 3.471333 2.638673 2.141592 1.083616 2.163261 6 7 8 9 10 6 C 0.000000 7 H 2.091842 0.000000 8 H 5.807036 7.620841 0.000000 9 H 4.247448 6.301548 2.416388 0.000000 10 H 2.725568 4.599430 4.120334 2.522275 0.000000 11 H 2.141536 3.709350 4.285414 3.214447 3.049672 12 H 1.077037 2.416406 6.301272 4.507943 2.636122 13 H 2.092300 1.824855 6.483799 5.523025 4.427699 14 H 4.947954 6.483837 1.824862 3.042272 3.537819 15 H 2.135210 4.120174 4.599006 2.636402 2.508099 16 H 2.768043 4.285946 3.709477 3.076426 1.752444 11 12 13 14 15 11 H 0.000000 12 H 3.076418 0.000000 13 H 2.449609 3.042254 0.000000 14 H 3.647813 5.522629 5.375259 0.000000 15 H 1.752446 2.522624 3.537391 4.427193 0.000000 16 H 2.484602 3.213993 3.648737 2.449816 3.049725 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 2.821427 0.617399 -0.002353 2 6 0 -2.821253 0.617589 0.001976 3 6 0 -1.929717 -0.346679 0.088596 4 6 0 -0.558235 -0.309247 -0.539344 5 6 0 0.558163 -0.308377 0.539498 6 6 0 1.929619 -0.346678 -0.088344 7 1 0 3.780228 0.546580 -0.479680 8 1 0 -3.780013 0.547381 0.479474 9 1 0 -2.157042 -1.234236 0.654793 10 1 0 -0.425895 -1.178122 -1.178743 11 1 0 0.451457 0.575875 1.156690 12 1 0 2.156801 -1.234768 -0.653758 13 1 0 2.630326 1.517918 0.551980 14 1 0 -2.630075 1.517531 -0.553276 15 1 0 0.425800 -1.176223 1.180319 16 1 0 -0.451614 0.574010 -1.157983 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4140835 1.4219931 1.3774663 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54875 -0.51606 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46334 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29811 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33669 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38328 0.39352 0.43973 0.51375 0.52701 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86229 0.89315 0.93991 Alpha virt. eigenvalues -- 0.94996 0.97508 0.99922 1.01451 1.01999 Alpha virt. eigenvalues -- 1.08620 1.10571 1.12084 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28795 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38631 1.39101 1.41121 1.41352 Alpha virt. eigenvalues -- 1.45481 1.47146 1.62023 1.64190 1.73404 Alpha virt. eigenvalues -- 1.73436 1.79840 1.99835 2.14838 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194354 0.000000 -0.000035 0.000820 -0.079754 0.545294 2 C 0.000000 5.194369 0.545280 -0.079753 0.000817 -0.000035 3 C -0.000035 0.545280 5.269447 0.272594 -0.081839 0.004568 4 C 0.000820 -0.079753 0.272594 5.464822 0.233704 -0.081836 5 C -0.079754 0.000817 -0.081839 0.233704 5.464827 0.272567 6 C 0.545294 -0.000035 0.004568 -0.081836 0.272567 5.269471 7 H 0.396082 0.000000 0.000001 -0.000068 0.002630 -0.051325 8 H 0.000000 0.396084 -0.051327 0.002630 -0.000068 0.000001 9 H 0.000000 -0.040758 0.397889 -0.040295 -0.000068 -0.000063 10 H 0.000192 0.000967 -0.048109 0.385491 -0.050093 0.000341 11 H 0.001736 0.000844 0.000413 -0.042670 0.389212 -0.047371 12 H -0.040754 0.000000 -0.000063 -0.000071 -0.040293 0.397885 13 H 0.399768 0.000000 -0.000002 0.000054 -0.001868 -0.054734 14 H 0.000000 0.399766 -0.054730 -0.001868 0.000055 -0.000002 15 H 0.000963 0.000192 0.000342 -0.050092 0.385494 -0.048106 16 H 0.000841 0.001735 -0.047360 0.389212 -0.042663 0.000414 7 8 9 10 11 12 1 C 0.396082 0.000000 0.000000 0.000192 0.001736 -0.040754 2 C 0.000000 0.396084 -0.040758 0.000967 0.000844 0.000000 3 C 0.000001 -0.051327 0.397889 -0.048109 0.000413 -0.000063 4 C -0.000068 0.002630 -0.040295 0.385491 -0.042670 -0.000071 5 C 0.002630 -0.000068 -0.000068 -0.050093 0.389212 -0.040293 6 C -0.051325 0.000001 -0.000063 0.000341 -0.047371 0.397885 7 H 0.466459 0.000000 0.000000 0.000000 0.000057 -0.002133 8 H 0.000000 0.466460 -0.002133 -0.000062 -0.000009 0.000000 9 H 0.000000 -0.002133 0.460082 -0.000489 0.000191 0.000002 10 H 0.000000 -0.000062 -0.000489 0.512193 0.003075 0.001577 11 H 0.000057 -0.000009 0.000191 0.003075 0.488032 0.002134 12 H -0.002133 0.000000 0.000002 0.001577 0.002134 0.460076 13 H -0.021614 0.000000 0.000000 0.000004 0.002199 0.002314 14 H 0.000000 -0.021613 0.002314 0.000057 0.000055 0.000000 15 H -0.000062 0.000000 0.001575 -0.000966 -0.022514 -0.000486 16 H -0.000009 0.000057 0.002133 -0.022516 -0.001119 0.000191 13 14 15 16 1 C 0.399768 0.000000 0.000963 0.000841 2 C 0.000000 0.399766 0.000192 0.001735 3 C -0.000002 -0.054730 0.000342 -0.047360 4 C 0.000054 -0.001868 -0.050092 0.389212 5 C -0.001868 0.000055 0.385494 -0.042663 6 C -0.054734 -0.000002 -0.048106 0.000414 7 H -0.021614 0.000000 -0.000062 -0.000009 8 H 0.000000 -0.021613 0.000000 0.000057 9 H 0.000000 0.002314 0.001575 0.002133 10 H 0.000004 0.000057 -0.000966 -0.022516 11 H 0.002199 0.000055 -0.022514 -0.001119 12 H 0.002314 0.000000 -0.000486 0.000191 13 H 0.468203 0.000000 0.000058 0.000054 14 H 0.000000 0.468200 0.000004 0.002199 15 H 0.000058 0.000004 0.512174 0.003074 16 H 0.000054 0.002199 0.003074 0.488025 Mulliken atomic charges: 1 1 C -0.419508 2 C -0.419508 3 C -0.207069 4 C -0.452674 5 C -0.452660 6 C -0.207069 7 H 0.209981 8 H 0.209981 9 H 0.219620 10 H 0.218338 11 H 0.225736 12 H 0.219622 13 H 0.205564 14 H 0.205565 15 H 0.218350 16 H 0.225731 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003964 2 C -0.003961 3 C 0.012551 4 C -0.008605 5 C -0.008574 6 C 0.012553 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1931 YY= -37.1309 ZZ= -40.7046 XY= -0.0008 XZ= -1.8700 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1835 YY= 1.8786 ZZ= -1.6951 XY= -0.0008 XZ= -1.8700 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0825 ZZZ= 0.0006 XYY= 0.0036 XXY= 4.8077 XXZ= -0.0008 XZZ= -0.0055 YZZ= -0.7230 YYZ= -0.0007 XYZ= 5.0219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3252 YYYY= -120.6512 ZZZZ= -94.9184 XXXY= -0.0205 XXXZ= -41.5825 YYYX= 0.0040 YYYZ= 0.0013 ZZZX= -1.2353 ZZZY= -0.0091 XXYY= -185.2540 XXZZ= -198.7104 YYZZ= -33.6471 XXYZ= -0.0062 YYXZ= 1.9404 ZZXY= -0.0031 N-N= 2.132937649658D+02 E-N=-9.647680413233D+02 KE= 2.312827285624D+02 1|1|UNPC-CH-LAPTOP-03|FOpt|RHF|3-21G|C6H10|RW507|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.797290269,-1 .3656265537,0.1437326468|C,2.1224963411,0.0653959119,-2.2201055007|C,1 .6243292106,0.2514398421,-1.0162073486|C,0.1552693621,0.4029155287,-0. 7070274196|C,-0.3638854165,-0.7730270293,0.1635373151|C,-1.8138423617, -0.5835876619,0.5354016819|H,-3.8160605917,-1.1793332214,0.4257931412| H,3.1767563971,-0.0502161556,-2.3854033396|H,2.283902132,0.2870687718, -0.1654974973|H,-0.010765799,1.3341271202,-0.1717083033|H,-0.233404421 7,-1.7001244727,-0.3820616842|H,-2.0265686706,0.2720122226,1.154032996 |H,-2.6237994508,-2.2274841714,-0.4741997452|H,1.4959208445,0.02369170 5,-3.0921225044|H,0.2393751806,-0.8331190226,1.0656421438|H,-0.4200930 271,0.4434793462,-1.6243808218||Version=IA32W-G09RevA.02|State=1-A|HF= -231.6926024|RMSD=2.337e-009|RMSF=9.284e-006|Dipole=0.0200284,0.039947 7,0.0658158|Quadrupole=0.7814406,-1.1028287,0.3213881,-0.2684809,0.349 9357,1.5975571|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 13:52:31 2010.