Entering Link 1 = C:\G09W\l1.exe PID= 4408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Mar-2013 ****************************************** %chk=E:\computational labs\module 3\rl_anti15hexadieneopt4.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; ------------------------- 15hexadiene optimization4 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.14614 2.39493 1.03915 C -0.24984 1.76279 0.25917 H -2.11869 1.97076 1.15784 H -0.87771 3.28608 1.56517 H 0.66537 2.28756 0.05051 C -0.38623 0.37092 -0.31303 C 1.02053 -0.3095 -0.24851 H -0.71765 0.44089 -1.32646 H -1.07558 -0.22535 0.24609 H 1.72663 0.32547 -0.80633 H 1.2595 -0.33883 0.78947 C 1.08489 -1.70446 -0.84755 C 0.89347 -2.80542 -0.08111 H 1.31688 -1.82572 -1.88264 H 1.29701 -3.72742 -0.44824 H 0.37497 -2.79372 0.84648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3459 estimate D2E/DX2 ! ! R2 R(1,3) 1.0676 estimate D2E/DX2 ! ! R3 R(1,4) 1.0691 estimate D2E/DX2 ! ! R4 R(2,5) 1.0754 estimate D2E/DX2 ! ! R5 R(2,6) 1.5111 estimate D2E/DX2 ! ! R6 R(6,7) 1.564 estimate D2E/DX2 ! ! R7 R(6,8) 1.0685 estimate D2E/DX2 ! ! R8 R(6,9) 1.0693 estimate D2E/DX2 ! ! R9 R(7,10) 1.1013 estimate D2E/DX2 ! ! R10 R(7,11) 1.0655 estimate D2E/DX2 ! ! R11 R(7,12) 1.5195 estimate D2E/DX2 ! ! R12 R(12,13) 1.3551 estimate D2E/DX2 ! ! R13 R(12,14) 1.0677 estimate D2E/DX2 ! ! R14 R(13,15) 1.0713 estimate D2E/DX2 ! ! R15 R(13,16) 1.0627 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9783 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6283 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.3445 estimate D2E/DX2 ! ! A4 A(1,2,5) 116.7444 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2983 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.9244 estimate D2E/DX2 ! ! A7 A(2,6,7) 107.6935 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.0763 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.9523 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.2792 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.4029 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4193 estimate D2E/DX2 ! ! A13 A(6,7,10) 107.7554 estimate D2E/DX2 ! ! A14 A(6,7,11) 104.7077 estimate D2E/DX2 ! ! A15 A(6,7,12) 114.9117 estimate D2E/DX2 ! ! A16 A(10,7,11) 111.4379 estimate D2E/DX2 ! ! A17 A(10,7,12) 107.6049 estimate D2E/DX2 ! ! A18 A(11,7,12) 110.4423 estimate D2E/DX2 ! ! A19 A(7,12,13) 121.1259 estimate D2E/DX2 ! ! A20 A(7,12,14) 119.7139 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.1282 estimate D2E/DX2 ! ! A22 A(12,13,15) 116.8848 estimate D2E/DX2 ! ! A23 A(12,13,16) 123.6184 estimate D2E/DX2 ! ! A24 A(15,13,16) 119.4967 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 171.5021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -10.6563 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -11.0321 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 166.8095 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -141.3351 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 98.9776 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -22.2663 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 36.5031 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -83.1842 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 155.5718 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -57.3264 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 61.4127 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -177.2519 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 61.5944 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -179.6664 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.331 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -178.6376 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -59.8984 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 61.437 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -92.3625 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 89.7139 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 147.6289 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -30.2947 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 25.7925 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -152.1311 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -157.8944 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 21.973 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 20.0411 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -160.0914 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 -1.146142 2.394927 1.039148 2 6 0 -0.249840 1.762788 0.259166 3 1 0 -2.118688 1.970757 1.157843 4 1 0 -0.877714 3.286078 1.565168 5 1 0 0.665371 2.287555 0.050508 6 6 0 -0.386227 0.370925 -0.313031 7 6 0 1.020533 -0.309495 -0.248506 8 1 0 -0.717651 0.440889 -1.326464 9 1 0 -1.075579 -0.225347 0.246087 10 1 0 1.726631 0.325466 -0.806330 11 1 0 1.259497 -0.338832 0.789469 12 6 0 1.084891 -1.704461 -0.847549 13 6 0 0.893467 -2.805425 -0.081109 14 1 0 1.316883 -1.825725 -1.882640 15 1 0 1.297008 -3.727423 -0.448242 16 1 0 0.374971 -2.793719 0.846480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345857 0.000000 3 H 1.067639 2.084098 0.000000 4 H 1.069066 2.102447 1.853645 0.000000 5 H 2.066523 1.075421 3.012895 2.381671 0.000000 6 C 2.549989 1.511058 2.779273 3.502473 2.216189 7 C 3.696814 2.483130 4.126994 4.452068 2.638223 8 H 3.098062 2.116716 3.236538 4.059834 2.686815 9 H 2.738569 2.152835 2.596584 3.756226 3.063305 10 H 3.992653 2.666010 4.620761 4.601287 2.389610 11 H 3.650051 2.641235 4.108775 4.278943 2.792303 12 C 5.034096 3.876615 5.271788 5.880349 4.113235 13 C 5.697248 4.721388 5.781003 6.553909 5.099784 14 H 5.693614 4.463113 5.954911 6.544782 4.591362 15 H 6.757550 5.747659 6.834892 7.613963 6.068582 16 H 5.410448 4.636494 5.386605 6.248973 5.151432 6 7 8 9 10 6 C 0.000000 7 C 1.564005 0.000000 8 H 1.068542 2.178613 0.000000 9 H 1.069280 2.155316 1.744964 0.000000 10 H 2.170156 1.101325 2.501674 3.043576 0.000000 11 H 2.104203 1.065531 2.999042 2.400150 1.790553 12 C 2.599447 1.519515 2.842719 2.837508 2.129351 13 C 3.432288 2.504762 3.832123 3.262054 3.320028 14 H 3.192103 2.248815 3.096159 3.580023 2.440073 15 H 4.432608 3.434904 4.712213 4.286700 4.091297 16 H 3.455266 2.790540 4.046999 3.010166 3.779958 11 12 13 14 15 11 H 0.000000 12 C 2.138985 0.000000 13 C 2.641205 1.355062 0.000000 14 H 3.058482 1.067680 2.093946 0.000000 15 H 3.607754 2.072876 1.071314 2.382090 0.000000 16 H 2.610002 2.135463 1.062731 3.045047 1.843437 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 -2.945129 0.476625 -0.119576 2 6 0 -1.861094 -0.319045 -0.063845 3 1 0 -2.957867 1.374620 0.457742 4 1 0 -3.764762 0.236181 -0.762452 5 1 0 -1.939545 -1.278148 -0.543945 6 6 0 -0.531768 0.023222 0.567853 7 6 0 0.593646 -0.569251 -0.342382 8 1 0 -0.486378 -0.411157 1.543064 9 1 0 -0.384674 1.079732 0.642062 10 1 0 0.417837 -1.652790 -0.431554 11 1 0 0.471345 -0.076477 -1.279170 12 6 0 2.007501 -0.374453 0.179148 13 6 0 2.747333 0.700134 -0.187054 14 1 0 2.441596 -1.110561 0.819184 15 1 0 3.811100 0.608615 -0.099099 16 1 0 2.328414 1.606594 -0.550696 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5183387 1.4076014 1.3536794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1451949036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.668367290 A.U. after 12 cycles Convg = 0.9672D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.17776 -11.17416 -11.16985 -11.16521 -11.16089 Alpha occ. eigenvalues -- -11.15772 -1.09444 -1.04460 -0.97105 -0.86590 Alpha occ. eigenvalues -- -0.76123 -0.75627 -0.65543 -0.63141 -0.61066 Alpha occ. eigenvalues -- -0.58782 -0.55389 -0.51151 -0.50501 -0.49095 Alpha occ. eigenvalues -- -0.47321 -0.35570 -0.33807 Alpha virt. eigenvalues -- 0.16409 0.18099 0.27875 0.29696 0.30326 Alpha virt. eigenvalues -- 0.31984 0.33523 0.35386 0.37001 0.37256 Alpha virt. eigenvalues -- 0.39004 0.39341 0.45061 0.49889 0.51890 Alpha virt. eigenvalues -- 0.56576 0.58817 0.87280 0.89928 0.93954 Alpha virt. eigenvalues -- 0.97385 0.98853 0.99667 1.01285 1.02676 Alpha virt. eigenvalues -- 1.08251 1.08315 1.10430 1.10739 1.13414 Alpha virt. eigenvalues -- 1.17908 1.19741 1.29571 1.30866 1.34753 Alpha virt. eigenvalues -- 1.36355 1.37514 1.39193 1.39947 1.41453 Alpha virt. eigenvalues -- 1.45145 1.48994 1.60989 1.64751 1.72024 Alpha virt. eigenvalues -- 1.72965 1.79429 1.98377 2.10220 2.20474 Alpha virt. eigenvalues -- 2.54629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207993 0.544821 0.398262 0.396218 -0.045570 -0.069631 2 C 0.544821 5.300649 -0.057959 -0.051456 0.398554 0.251216 3 H 0.398262 -0.057959 0.469130 -0.018597 0.002566 -0.001254 4 H 0.396218 -0.051456 -0.018597 0.459846 -0.001853 0.002338 5 H -0.045570 0.398554 0.002566 -0.001853 0.467307 -0.041327 6 C -0.069631 0.251216 -0.001254 0.002338 -0.041327 5.475036 7 C 0.001895 -0.087713 -0.000050 -0.000073 -0.003765 0.233256 8 H -0.000135 -0.051833 0.000248 -0.000059 0.001386 0.381008 9 H -0.000062 -0.043552 0.001445 0.000037 0.002037 0.391776 10 H 0.000121 -0.001368 0.000002 0.000000 0.002639 -0.046262 11 H 0.000338 0.001098 0.000017 -0.000008 0.000674 -0.054077 12 C -0.000039 0.004611 0.000001 0.000000 0.000028 -0.068994 13 C 0.000001 -0.000106 0.000000 0.000000 -0.000002 0.002616 14 H 0.000000 -0.000060 0.000000 0.000000 -0.000001 0.001605 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000058 16 H 0.000000 -0.000017 0.000000 0.000000 0.000000 0.000527 7 8 9 10 11 12 1 C 0.001895 -0.000135 -0.000062 0.000121 0.000338 -0.000039 2 C -0.087713 -0.051833 -0.043552 -0.001368 0.001098 0.004611 3 H -0.000050 0.000248 0.001445 0.000002 0.000017 0.000001 4 H -0.000073 -0.000059 0.000037 0.000000 -0.000008 0.000000 5 H -0.003765 0.001386 0.002037 0.002639 0.000674 0.000028 6 C 0.233256 0.381008 0.391776 -0.046262 -0.054077 -0.068994 7 C 5.466915 -0.042353 -0.042713 0.388860 0.392977 0.268581 8 H -0.042353 0.499229 -0.020857 -0.001109 0.003370 0.000227 9 H -0.042713 -0.020857 0.480977 0.002928 -0.001285 -0.000838 10 H 0.388860 -0.001109 0.002928 0.508539 -0.019671 -0.046668 11 H 0.392977 0.003370 -0.001285 -0.019671 0.476968 -0.042594 12 C 0.268581 0.000227 -0.000838 -0.046668 -0.042594 5.281848 13 C -0.091723 0.000162 0.001215 0.002360 -0.002130 0.533477 14 H -0.034282 0.000295 0.000005 -0.002091 0.001545 0.401676 15 H 0.003164 -0.000001 -0.000002 -0.000070 0.000040 -0.057575 16 H -0.001901 -0.000001 0.000250 0.000006 0.000850 -0.048444 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 C -0.000106 -0.000060 0.000001 -0.000017 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000002 -0.000001 0.000000 0.000000 6 C 0.002616 0.001605 -0.000058 0.000527 7 C -0.091723 -0.034282 0.003164 -0.001901 8 H 0.000162 0.000295 -0.000001 -0.000001 9 H 0.001215 0.000005 -0.000002 0.000250 10 H 0.002360 -0.002091 -0.000070 0.000006 11 H -0.002130 0.001545 0.000040 0.000850 12 C 0.533477 0.401676 -0.057575 -0.048444 13 C 5.231211 -0.041909 0.392813 0.396542 14 H -0.041909 0.446342 -0.002259 0.001983 15 H 0.392813 -0.002259 0.474518 -0.020740 16 H 0.396542 0.001983 -0.020740 0.458368 Mulliken atomic charges: 1 1 C -0.434210 2 C -0.206885 3 H 0.206189 4 H 0.213608 5 H 0.217326 6 C -0.457775 7 C -0.451073 8 H 0.230425 9 H 0.228642 10 H 0.211784 11 H 0.241890 12 C -0.225296 13 C -0.424525 14 H 0.227151 15 H 0.210171 16 H 0.212578 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014413 2 C 0.010442 6 C 0.001292 7 C 0.002601 12 C 0.001855 13 C -0.001776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 904.5676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1609 Y= -0.1924 Z= 0.0063 Tot= 0.2509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4165 YY= -37.2729 ZZ= -40.7532 XY= -0.4729 XZ= 1.5467 YZ= -0.3672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2689 YY= 1.8746 ZZ= -1.6057 XY= -0.4729 XZ= 1.5467 YZ= -0.3672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9961 YYY= 0.3703 ZZZ= 0.9645 XYY= 0.2472 XXY= 2.2200 XXZ= -3.5111 XZZ= -1.6029 YZZ= -0.9970 YYZ= 0.2452 XYZ= -5.9520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.8364 YYYY= -121.9779 ZZZZ= -86.4447 XXXY= -8.5078 XXXZ= 30.7218 YYYX= 0.6740 YYYZ= 0.2669 ZZZX= 2.3549 ZZZY= -1.9906 XXYY= -192.0684 XXZZ= -199.6424 YYZZ= -35.9216 XXYZ= -1.5301 YYXZ= -1.5010 ZZXY= -1.6227 N-N= 2.121451949036D+02 E-N=-9.623773845880D+02 KE= 2.311757460976D+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 0.027863316 -0.027406878 -0.024894051 2 6 -0.025163278 0.024163409 0.027291489 3 1 -0.004299834 -0.000310452 0.010726627 4 1 -0.006374818 0.007239855 -0.004841710 5 1 0.004894951 -0.005224124 0.001309846 6 6 0.017023884 0.010318969 -0.004652241 7 6 -0.018187940 0.006839590 -0.028272706 8 1 -0.003761946 -0.003782659 -0.013011543 9 1 -0.008671078 -0.002339422 0.004396586 10 1 -0.004304027 -0.005301476 0.011397144 11 1 0.012297645 -0.001799406 0.008690907 12 6 -0.012542591 -0.028476250 0.045756683 13 6 0.014165423 0.030193752 -0.044512508 14 1 0.013455855 0.002864688 -0.002154398 15 1 -0.016389831 -0.009961049 -0.001303862 16 1 0.009994269 0.002981454 0.014073738 ------------------------------------------------------------------- Cartesian Forces: Max 0.045756683 RMS 0.016917217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037912719 RMS 0.008870345 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00508 0.00620 0.01374 0.01494 Eigenvalues --- 0.02683 0.02683 0.02805 0.02812 0.03982 Eigenvalues --- 0.04642 0.05509 0.05548 0.08488 0.09392 Eigenvalues --- 0.12226 0.12921 0.15993 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21933 0.22001 Eigenvalues --- 0.22002 0.22190 0.26494 0.30413 0.31244 Eigenvalues --- 0.33536 0.36553 0.37065 0.37321 0.37348 Eigenvalues --- 0.37415 0.37525 0.37530 0.37801 0.38164 Eigenvalues --- 0.53958 0.55912 RFO step: Lambda=-3.04213426D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10281803 RMS(Int)= 0.01634259 Iteration 2 RMS(Cart)= 0.02011170 RMS(Int)= 0.00065067 Iteration 3 RMS(Cart)= 0.00064195 RMS(Int)= 0.00023605 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00023605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54330 -0.03208 0.00000 -0.05442 -0.05442 2.48888 R2 2.01755 0.00523 0.00000 0.01290 0.01290 2.03044 R3 2.02024 0.00205 0.00000 0.00508 0.00508 2.02532 R4 2.03225 0.00136 0.00000 0.00344 0.00344 2.03569 R5 2.85548 0.00194 0.00000 0.00565 0.00565 2.86114 R6 2.95554 -0.00005 0.00000 -0.00017 -0.00017 2.95537 R7 2.01925 0.01326 0.00000 0.03277 0.03277 2.05203 R8 2.02065 0.00919 0.00000 0.02278 0.02278 2.04342 R9 2.08120 -0.01159 0.00000 -0.03168 -0.03168 2.04952 R10 2.01356 0.01127 0.00000 0.02760 0.02760 2.04116 R11 2.87147 -0.00211 0.00000 -0.00630 -0.00630 2.86517 R12 2.56070 -0.03791 0.00000 -0.06651 -0.06651 2.49418 R13 2.01762 0.00469 0.00000 0.01155 0.01155 2.02918 R14 2.02449 0.00285 0.00000 0.00710 0.00710 2.03158 R15 2.00827 0.00744 0.00000 0.01806 0.01806 2.02633 A1 2.07656 0.00690 0.00000 0.03660 0.03637 2.11293 A2 2.10536 0.00105 0.00000 0.00588 0.00565 2.11101 A3 2.10041 -0.00786 0.00000 -0.04094 -0.04118 2.05923 A4 2.03757 0.00670 0.00000 0.03307 0.03303 2.07060 A5 2.20432 -0.00367 0.00000 -0.01454 -0.01458 2.18974 A6 2.04072 -0.00301 0.00000 -0.01796 -0.01801 2.02270 A7 1.87961 0.01125 0.00000 0.05061 0.05039 1.93000 A8 1.90374 0.00068 0.00000 0.02276 0.02260 1.92635 A9 1.95394 -0.00656 0.00000 -0.03831 -0.03825 1.91569 A10 1.92474 -0.00506 0.00000 -0.01860 -0.01954 1.90520 A11 1.89199 -0.00071 0.00000 -0.00032 0.00005 1.89204 A12 1.90973 0.00040 0.00000 -0.01581 -0.01587 1.89385 A13 1.88069 0.00128 0.00000 0.00580 0.00579 1.88648 A14 1.82749 0.01025 0.00000 0.06571 0.06571 1.89321 A15 2.00559 -0.00805 0.00000 -0.02502 -0.02481 1.98078 A16 1.94496 -0.00536 0.00000 -0.04463 -0.04500 1.89996 A17 1.87806 0.00431 0.00000 0.01721 0.01723 1.89529 A18 1.92758 -0.00270 0.00000 -0.02111 -0.02085 1.90673 A19 2.11405 0.01260 0.00000 0.05051 0.05033 2.16438 A20 2.08940 -0.00983 0.00000 -0.04346 -0.04364 2.04576 A21 2.07918 -0.00271 0.00000 -0.00595 -0.00613 2.07305 A22 2.04002 0.01268 0.00000 0.06662 0.06650 2.10652 A23 2.15755 -0.00633 0.00000 -0.03324 -0.03336 2.12419 A24 2.08561 -0.00635 0.00000 -0.03332 -0.03344 2.05217 D1 2.99328 0.00589 0.00000 0.09778 0.09764 3.09091 D2 -0.18599 0.00663 0.00000 0.11632 0.11646 -0.06952 D3 -0.19255 0.00815 0.00000 0.13654 0.13639 -0.05616 D4 2.91137 0.00890 0.00000 0.15507 0.15522 3.06659 D5 -2.46676 0.00007 0.00000 0.02299 0.02375 -2.44302 D6 1.72749 -0.00077 0.00000 0.00310 0.00275 1.73023 D7 -0.38862 0.00252 0.00000 0.03235 0.03225 -0.35637 D8 0.63710 0.00101 0.00000 0.04254 0.04309 0.68019 D9 -1.45184 0.00016 0.00000 0.02265 0.02209 -1.42974 D10 2.71524 0.00345 0.00000 0.05189 0.05159 2.76684 D11 -1.00054 -0.00180 0.00000 -0.01918 -0.01909 -1.01962 D12 1.07185 -0.00216 0.00000 -0.03441 -0.03407 1.03779 D13 -3.09363 -0.00307 0.00000 -0.02934 -0.02925 -3.12288 D14 1.07502 0.00288 0.00000 0.02803 0.02781 1.10284 D15 -3.13577 0.00252 0.00000 0.01280 0.01284 -3.12294 D16 -1.01807 0.00161 0.00000 0.01787 0.01765 -1.00042 D17 -3.11781 -0.00007 0.00000 -0.00253 -0.00264 -3.12046 D18 -1.04543 -0.00043 0.00000 -0.01775 -0.01762 -1.06305 D19 1.07228 -0.00135 0.00000 -0.01268 -0.01281 1.05947 D20 -1.61203 -0.00204 0.00000 -0.02025 -0.02047 -1.63250 D21 1.56580 -0.00367 0.00000 -0.05590 -0.05581 1.50999 D22 2.57661 -0.00165 0.00000 -0.02413 -0.02419 2.55242 D23 -0.52874 -0.00329 0.00000 -0.05978 -0.05954 -0.58828 D24 0.45016 0.00382 0.00000 0.03245 0.03228 0.48245 D25 -2.65519 0.00219 0.00000 -0.00320 -0.00306 -2.65825 D26 -2.75578 -0.01566 0.00000 -0.27804 -0.27826 -3.03404 D27 0.38350 -0.01399 0.00000 -0.24883 -0.24906 0.13444 D28 0.34978 -0.01419 0.00000 -0.24337 -0.24314 0.10664 D29 -2.79412 -0.01252 0.00000 -0.21416 -0.21394 -3.00806 Item Value Threshold Converged? Maximum Force 0.037913 0.000450 NO RMS Force 0.008870 0.000300 NO Maximum Displacement 0.574138 0.001800 NO RMS Displacement 0.115400 0.001200 NO Predicted change in Energy=-2.083490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180050 2.357385 1.017379 2 6 0 -0.253944 1.792275 0.270636 3 1 0 -2.111027 1.859599 1.217288 4 1 0 -1.025232 3.326419 1.448265 5 1 0 0.645111 2.345637 0.056301 6 6 0 -0.325333 0.396050 -0.310572 7 6 0 1.068338 -0.308040 -0.222460 8 1 0 -0.640143 0.434559 -1.349108 9 1 0 -1.041841 -0.194472 0.243666 10 1 0 1.787139 0.299371 -0.761578 11 1 0 1.361876 -0.357264 0.815860 12 6 0 1.077895 -1.705157 -0.811341 13 6 0 0.877898 -2.804065 -0.108173 14 1 0 1.260451 -1.792310 -1.865908 15 1 0 0.993187 -3.772974 -0.559501 16 1 0 0.573085 -2.768054 0.919246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317060 0.000000 3 H 1.074464 2.085531 0.000000 4 H 1.071754 2.082137 1.839527 0.000000 5 H 2.062770 1.077241 3.029920 2.385277 0.000000 6 C 2.518100 1.514048 2.768580 3.488614 2.208448 7 C 3.700938 2.530394 4.108515 4.514826 2.701634 8 H 3.096615 2.148514 3.283386 4.041837 2.698012 9 H 2.670152 2.137445 2.512033 3.721292 3.055006 10 H 4.025459 2.731345 4.641758 4.685708 2.482007 11 H 3.724422 2.743840 4.139647 4.434833 2.897647 12 C 4.994675 3.895702 5.195387 5.903026 4.165217 13 C 5.669444 4.748779 5.695638 6.605092 5.157584 14 H 5.611538 4.439308 5.848880 6.512256 4.603926 15 H 6.692594 5.763372 6.672256 7.648956 6.159364 16 H 5.417863 4.679879 5.358028 6.322743 5.186492 6 7 8 9 10 6 C 0.000000 7 C 1.563913 0.000000 8 H 1.085885 2.177085 0.000000 9 H 1.081333 2.164030 1.758969 0.000000 10 H 2.162242 1.084560 2.501033 3.042618 0.000000 11 H 2.164025 1.080137 3.053220 2.476239 1.760775 12 C 2.575828 1.516182 2.796289 2.808645 2.126884 13 C 3.424832 2.505888 3.785903 3.258706 3.299238 14 H 3.118125 2.222810 2.972926 3.507696 2.423236 15 H 4.379637 3.482099 4.581984 4.194292 4.153936 16 H 3.511576 2.756890 4.107808 3.112510 3.702457 11 12 13 14 15 11 H 0.000000 12 C 2.131958 0.000000 13 C 2.659870 1.319865 0.000000 14 H 3.043275 1.073794 2.063886 0.000000 15 H 3.700625 2.084818 1.075068 2.387709 0.000000 16 H 2.538659 2.092729 1.072286 3.030120 1.836585 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 -2.917341 0.506898 -0.100669 2 6 0 -1.891703 -0.318188 -0.056531 3 1 0 -2.865990 1.479906 0.352199 4 1 0 -3.827268 0.229295 -0.594255 5 1 0 -2.001716 -1.301803 -0.481793 6 6 0 -0.532544 0.000508 0.529524 7 6 0 0.604477 -0.600500 -0.360306 8 1 0 -0.449966 -0.403295 1.534149 9 1 0 -0.397572 1.072281 0.578166 10 1 0 0.451767 -1.672409 -0.423246 11 1 0 0.523566 -0.177531 -1.350885 12 6 0 1.996647 -0.341546 0.181556 13 6 0 2.748890 0.682702 -0.174943 14 1 0 2.382945 -1.042067 0.897850 15 1 0 3.765010 0.762603 0.166946 16 1 0 2.368672 1.473776 -0.790926 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5150763 1.4127598 1.3563690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6862446074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687880349 A.U. after 13 cycles Convg = 0.3586D-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 0.002247900 -0.004782447 -0.002479791 2 6 0.000677109 0.001722337 0.000621413 3 1 0.000260702 0.001004935 0.004022987 4 1 -0.003626856 0.002085066 -0.001228533 5 1 0.001035182 -0.001448056 -0.000072592 6 6 0.006217056 -0.001185445 -0.000105493 7 6 -0.008927846 0.000092872 -0.005296242 8 1 0.000248013 -0.000409336 -0.000290913 9 1 -0.002542218 -0.000704115 -0.001439128 10 1 0.001712998 0.000754434 0.002301473 11 1 0.001580292 0.001478525 0.001803053 12 6 -0.002935411 -0.002492451 0.005298496 13 6 -0.000759228 0.003375815 -0.007256632 14 1 0.004358166 0.002077170 -0.001096934 15 1 -0.005620501 -0.000030637 0.001599665 16 1 0.006074643 -0.001538670 0.003619171 ------------------------------------------------------------------- Cartesian Forces: Max 0.008927846 RMS 0.003128520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006741974 RMS 0.002260398 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-2.08D-02 R= 9.37D-01 SS= 1.41D+00 RLast= 6.08D-01 DXNew= 5.0454D-01 1.8243D+00 Trust test= 9.37D-01 RLast= 6.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00507 0.00620 0.01398 0.01520 Eigenvalues --- 0.02644 0.02777 0.02803 0.03339 0.04008 Eigenvalues --- 0.04435 0.05415 0.05472 0.08932 0.09449 Eigenvalues --- 0.12582 0.12916 0.15060 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.20966 0.21983 Eigenvalues --- 0.22004 0.22370 0.26624 0.30385 0.31264 Eigenvalues --- 0.33635 0.36551 0.37002 0.37154 0.37344 Eigenvalues --- 0.37417 0.37507 0.37584 0.37703 0.38117 Eigenvalues --- 0.53058 0.55987 RFO step: Lambda=-3.24992756D-03 EMin= 2.30151098D-03 Quartic linear search produced a step of 0.36476. Iteration 1 RMS(Cart)= 0.08878622 RMS(Int)= 0.00706367 Iteration 2 RMS(Cart)= 0.00768131 RMS(Int)= 0.00024351 Iteration 3 RMS(Cart)= 0.00007468 RMS(Int)= 0.00023543 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48888 0.00024 -0.01985 0.02018 0.00033 2.48921 R2 2.03044 0.00006 0.00470 -0.00456 0.00015 2.03059 R3 2.02532 0.00087 0.00185 0.00123 0.00309 2.02841 R4 2.03569 0.00013 0.00126 -0.00078 0.00047 2.03617 R5 2.86114 -0.00095 0.00206 -0.00618 -0.00412 2.85702 R6 2.95537 -0.00564 -0.00006 -0.02837 -0.02844 2.92693 R7 2.05203 0.00019 0.01195 -0.01142 0.00054 2.05256 R8 2.04342 0.00133 0.00831 -0.00364 0.00467 2.04810 R9 2.04952 0.00041 -0.01156 0.01346 0.00190 2.05142 R10 2.04116 0.00210 0.01007 -0.00276 0.00731 2.04847 R11 2.86517 -0.00212 -0.00230 -0.00693 -0.00923 2.85594 R12 2.49418 -0.00254 -0.02426 0.01767 -0.00659 2.48759 R13 2.02918 0.00165 0.00421 0.00162 0.00584 2.03501 R14 2.03158 -0.00125 0.00259 -0.00713 -0.00454 2.02704 R15 2.02633 0.00169 0.00659 -0.00073 0.00586 2.03219 A1 2.11293 0.00214 0.01327 0.00303 0.01621 2.12914 A2 2.11101 0.00165 0.00206 0.01146 0.01344 2.12445 A3 2.05923 -0.00379 -0.01502 -0.01454 -0.02964 2.02959 A4 2.07060 0.00247 0.01205 0.00525 0.01717 2.08777 A5 2.18974 -0.00193 -0.00532 -0.00590 -0.01134 2.17839 A6 2.02270 -0.00054 -0.00657 0.00097 -0.00572 2.01698 A7 1.93000 0.00208 0.01838 -0.00323 0.01491 1.94491 A8 1.92635 -0.00065 0.00825 -0.01958 -0.01132 1.91503 A9 1.91569 -0.00024 -0.01395 0.02545 0.01124 1.92692 A10 1.90520 -0.00075 -0.00713 -0.00314 -0.01054 1.89465 A11 1.89204 0.00005 0.00002 0.01024 0.01012 1.90216 A12 1.89385 -0.00053 -0.00579 -0.00945 -0.01519 1.87866 A13 1.88648 0.00188 0.00211 0.00777 0.01005 1.89653 A14 1.89321 0.00214 0.02397 -0.01581 0.00831 1.90151 A15 1.98078 -0.00674 -0.00905 -0.02913 -0.03795 1.94283 A16 1.89996 -0.00223 -0.01641 -0.00234 -0.01904 1.88092 A17 1.89529 0.00255 0.00628 0.01288 0.01918 1.91447 A18 1.90673 0.00245 -0.00760 0.02707 0.01953 1.92626 A19 2.16438 0.00100 0.01836 -0.01345 0.00482 2.16919 A20 2.04576 -0.00302 -0.01592 -0.00656 -0.02257 2.02318 A21 2.07305 0.00202 -0.00224 0.02001 0.01768 2.09073 A22 2.10652 0.00263 0.02426 -0.00471 0.01861 2.12513 A23 2.12419 0.00037 -0.01217 0.01717 0.00407 2.12826 A24 2.05217 -0.00296 -0.01220 -0.01042 -0.02356 2.02861 D1 3.09091 0.00231 0.03561 0.02751 0.06297 -3.12930 D2 -0.06952 0.00282 0.04248 0.04890 0.09153 0.02201 D3 -0.05616 0.00264 0.04975 0.01561 0.06520 0.00905 D4 3.06659 0.00315 0.05662 0.03699 0.09376 -3.12283 D5 -2.44302 0.00019 0.00866 0.05467 0.06360 -2.37942 D6 1.73023 0.00019 0.00100 0.07366 0.07460 1.80483 D7 -0.35637 0.00140 0.01176 0.08149 0.09337 -0.26300 D8 0.68019 0.00072 0.01572 0.07558 0.09135 0.77154 D9 -1.42974 0.00072 0.00806 0.09456 0.10235 -1.32740 D10 2.76684 0.00193 0.01882 0.10240 0.12112 2.88796 D11 -1.01962 0.00053 -0.00696 0.03335 0.02649 -0.99314 D12 1.03779 0.00008 -0.01243 0.02622 0.01397 1.05176 D13 -3.12288 0.00029 -0.01067 0.03018 0.01962 -3.10326 D14 1.10284 0.00056 0.01015 0.00485 0.01492 1.11776 D15 -3.12294 0.00011 0.00468 -0.00227 0.00240 -3.12053 D16 -1.00042 0.00032 0.00644 0.00168 0.00805 -0.99237 D17 -3.12046 -0.00047 -0.00096 -0.00239 -0.00346 -3.12392 D18 -1.06305 -0.00091 -0.00643 -0.00952 -0.01598 -1.07903 D19 1.05947 -0.00071 -0.00467 -0.00556 -0.01033 1.04914 D20 -1.63250 -0.00055 -0.00747 -0.07486 -0.08246 -1.71496 D21 1.50999 -0.00099 -0.02036 -0.07623 -0.09649 1.41350 D22 2.55242 -0.00038 -0.00883 -0.07499 -0.08377 2.46865 D23 -0.58828 -0.00082 -0.02172 -0.07635 -0.09779 -0.68607 D24 0.48245 -0.00058 0.01178 -0.09518 -0.08366 0.39879 D25 -2.65825 -0.00102 -0.00112 -0.09655 -0.09769 -2.75594 D26 -3.03404 -0.00456 -0.10150 -0.01550 -0.11719 3.13196 D27 0.13444 -0.00615 -0.09085 -0.10715 -0.19815 -0.06370 D28 0.10664 -0.00411 -0.08869 -0.01413 -0.10267 0.00398 D29 -3.00806 -0.00571 -0.07804 -0.10578 -0.18363 3.09149 Item Value Threshold Converged? Maximum Force 0.006742 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.387764 0.001800 NO RMS Displacement 0.089054 0.001200 NO Predicted change in Energy=-3.493971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180674 2.335796 1.006896 2 6 0 -0.245072 1.801126 0.249348 3 1 0 -2.059621 1.789759 1.296607 4 1 0 -1.104662 3.342443 1.371651 5 1 0 0.626402 2.379821 -0.008792 6 6 0 -0.291215 0.401589 -0.320666 7 6 0 1.075790 -0.312684 -0.178906 8 1 0 -0.551768 0.443334 -1.374294 9 1 0 -1.050115 -0.186425 0.182269 10 1 0 1.834766 0.289381 -0.668725 11 1 0 1.332046 -0.376892 0.872415 12 6 0 1.042017 -1.691305 -0.797197 13 6 0 0.860400 -2.804303 -0.118151 14 1 0 1.165896 -1.730932 -1.866196 15 1 0 0.834940 -3.762142 -0.600341 16 1 0 0.778281 -2.809606 0.954082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317233 0.000000 3 H 1.074541 2.095106 0.000000 4 H 1.073388 2.091440 1.824392 0.000000 5 H 2.073423 1.077493 3.044168 2.414301 0.000000 6 C 2.508927 1.511870 2.769450 3.489163 2.202882 7 C 3.675895 2.529085 4.053173 4.529741 2.735045 8 H 3.105963 2.138662 3.349656 4.031221 2.646255 9 H 2.656813 2.145449 2.483175 3.724314 3.071292 10 H 4.011034 2.730193 4.613016 4.703675 2.503117 11 H 3.700070 2.760303 4.046940 4.474398 2.978913 12 C 4.940916 3.866385 5.110967 5.886490 4.167540 13 C 5.643787 4.750484 5.624364 6.622950 5.190555 14 H 5.504482 4.352217 5.727351 6.432591 4.543049 15 H 6.620480 5.730475 6.542210 7.624037 6.173908 16 H 5.505947 4.775222 5.415272 6.447290 5.280184 6 7 8 9 10 6 C 0.000000 7 C 1.548866 0.000000 8 H 1.086169 2.156261 0.000000 9 H 1.083805 2.160060 1.751524 0.000000 10 H 2.157204 1.085565 2.493406 3.045180 0.000000 11 H 2.159734 1.084004 3.044540 2.487422 1.752644 12 C 2.526815 1.511298 2.725780 2.756998 2.137306 13 C 3.412473 2.501649 3.757560 3.254782 3.289894 14 H 3.009897 2.206014 2.814208 3.390047 2.441924 15 H 4.322395 3.483443 4.495330 4.117240 4.173628 16 H 3.616708 2.758041 4.215683 3.289347 3.654229 11 12 13 14 15 11 H 0.000000 12 C 2.144622 0.000000 13 C 2.663831 1.316379 0.000000 14 H 3.059579 1.076883 2.073913 0.000000 15 H 3.725057 2.090454 1.072666 2.416141 0.000000 16 H 2.496282 2.094548 1.075386 3.044298 1.823943 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 -2.891177 0.533695 -0.087354 2 6 0 -1.893599 -0.325719 -0.050631 3 1 0 -2.789652 1.539623 0.276569 4 1 0 -3.851369 0.267131 -0.486273 5 1 0 -2.034343 -1.321829 -0.436566 6 6 0 -0.522585 -0.033023 0.515410 7 6 0 0.597806 -0.579401 -0.403926 8 1 0 -0.423425 -0.495256 1.493300 9 1 0 -0.385890 1.034712 0.641464 10 1 0 0.445562 -1.645441 -0.541154 11 1 0 0.517812 -0.105994 -1.375806 12 6 0 1.965261 -0.332638 0.190376 13 6 0 2.750687 0.668494 -0.146809 14 1 0 2.284011 -1.032226 0.944465 15 1 0 3.711692 0.810213 0.308161 16 1 0 2.487241 1.360618 -0.926562 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4787033 1.4261057 1.3714489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2954682971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691131562 A.U. after 11 cycles Convg = 0.8187D-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 0.001912065 -0.000605801 0.000303056 2 6 -0.002574218 0.000436034 -0.000265096 3 1 -0.000065045 -0.000066741 -0.000394440 4 1 0.000071958 -0.000042623 0.000252175 5 1 -0.000860802 0.000310003 -0.000826089 6 6 0.001083410 0.000603641 0.000694064 7 6 0.000382085 -0.001439196 0.000709861 8 1 -0.000236187 0.000679580 -0.000681904 9 1 -0.000328774 0.000539259 -0.000563468 10 1 0.000636645 -0.000048042 0.000368061 11 1 -0.000083727 -0.000417802 0.000051238 12 6 0.000772928 0.000301075 0.000818710 13 6 0.004504959 -0.000362484 0.000285312 14 1 -0.002218993 0.000116335 0.000105630 15 1 -0.001123597 -0.000525591 -0.000270766 16 1 -0.001872708 0.000522354 -0.000586344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504959 RMS 0.001045563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002019224 RMS 0.000674890 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.25D-03 DEPred=-3.49D-03 R= 9.31D-01 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.4853D-01 1.4511D+00 Trust test= 9.31D-01 RLast= 4.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00467 0.00586 0.01414 0.01538 Eigenvalues --- 0.02762 0.02784 0.02837 0.03993 0.04172 Eigenvalues --- 0.04308 0.05408 0.05446 0.09096 0.09145 Eigenvalues --- 0.12671 0.12753 0.14905 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16177 0.20540 0.21993 Eigenvalues --- 0.22021 0.22445 0.27021 0.30372 0.31255 Eigenvalues --- 0.33629 0.36555 0.37023 0.37152 0.37344 Eigenvalues --- 0.37420 0.37519 0.37623 0.37705 0.38135 Eigenvalues --- 0.53038 0.56090 RFO step: Lambda=-1.14624677D-03 EMin= 2.30171903D-03 Quartic linear search produced a step of 0.02758. Iteration 1 RMS(Cart)= 0.05436409 RMS(Int)= 0.00138405 Iteration 2 RMS(Cart)= 0.00178577 RMS(Int)= 0.00020407 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00020407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48921 -0.00156 0.00001 -0.00241 -0.00240 2.48681 R2 2.03059 -0.00002 0.00000 -0.00012 -0.00012 2.03047 R3 2.02841 0.00005 0.00009 0.00047 0.00056 2.02897 R4 2.03617 -0.00033 0.00001 -0.00088 -0.00087 2.03530 R5 2.85702 -0.00037 -0.00011 -0.00171 -0.00183 2.85519 R6 2.92693 0.00187 -0.00078 0.00370 0.00291 2.92985 R7 2.05256 0.00074 0.00001 0.00184 0.00186 2.05442 R8 2.04810 -0.00032 0.00013 -0.00047 -0.00034 2.04776 R9 2.05142 0.00025 0.00005 0.00120 0.00125 2.05267 R10 2.04847 0.00005 0.00020 0.00083 0.00103 2.04950 R11 2.85594 -0.00019 -0.00025 -0.00169 -0.00195 2.85399 R12 2.48759 -0.00019 -0.00018 -0.00071 -0.00089 2.48670 R13 2.03501 -0.00036 0.00016 -0.00036 -0.00020 2.03482 R14 2.02704 0.00062 -0.00013 0.00108 0.00096 2.02800 R15 2.03219 -0.00044 0.00016 -0.00059 -0.00043 2.03176 A1 2.12914 -0.00035 0.00045 -0.00055 -0.00011 2.12903 A2 2.12445 0.00024 0.00037 0.00304 0.00341 2.12786 A3 2.02959 0.00012 -0.00082 -0.00248 -0.00330 2.02629 A4 2.08777 -0.00022 0.00047 0.00062 0.00109 2.08886 A5 2.17839 0.00024 -0.00031 -0.00015 -0.00047 2.17792 A6 2.01698 -0.00001 -0.00016 -0.00041 -0.00058 2.01641 A7 1.94491 0.00202 0.00041 0.01170 0.01210 1.95701 A8 1.91503 -0.00119 -0.00031 -0.00825 -0.00862 1.90641 A9 1.92692 -0.00066 0.00031 -0.00333 -0.00306 1.92386 A10 1.89465 0.00030 -0.00029 0.00572 0.00546 1.90011 A11 1.90216 -0.00065 0.00028 -0.00151 -0.00123 1.90092 A12 1.87866 0.00013 -0.00042 -0.00471 -0.00516 1.87351 A13 1.89653 0.00003 0.00028 0.00101 0.00129 1.89782 A14 1.90151 0.00066 0.00023 0.00646 0.00669 1.90821 A15 1.94283 -0.00041 -0.00105 -0.00608 -0.00712 1.93570 A16 1.88092 -0.00018 -0.00052 -0.00313 -0.00367 1.87726 A17 1.91447 0.00015 0.00053 0.00168 0.00221 1.91668 A18 1.92626 -0.00024 0.00054 0.00019 0.00074 1.92700 A19 2.16919 0.00053 0.00013 0.00256 0.00247 2.17166 A20 2.02318 -0.00019 -0.00062 -0.00325 -0.00410 2.01908 A21 2.09073 -0.00035 0.00049 0.00025 0.00051 2.09124 A22 2.12513 0.00045 0.00051 0.00559 0.00516 2.13029 A23 2.12826 -0.00047 0.00011 -0.00118 -0.00201 2.12625 A24 2.02861 0.00013 -0.00065 -0.00071 -0.00230 2.02632 D1 -3.12930 -0.00020 0.00174 0.00149 0.00323 -3.12607 D2 0.02201 -0.00037 0.00252 -0.00586 -0.00333 0.01867 D3 0.00905 -0.00014 0.00180 0.00359 0.00539 0.01443 D4 -3.12283 -0.00030 0.00259 -0.00376 -0.00117 -3.12401 D5 -2.37942 0.00104 0.00175 0.10789 0.10963 -2.26979 D6 1.80483 0.00015 0.00206 0.09866 0.10075 1.90558 D7 -0.26300 0.00112 0.00257 0.11157 0.11413 -0.14887 D8 0.77154 0.00088 0.00252 0.10080 0.10330 0.87484 D9 -1.32740 -0.00001 0.00282 0.09157 0.09442 -1.23297 D10 2.88796 0.00096 0.00334 0.10448 0.10780 2.99576 D11 -0.99314 -0.00004 0.00073 0.00629 0.00701 -0.98613 D12 1.05176 0.00014 0.00039 0.00670 0.00708 1.05884 D13 -3.10326 0.00001 0.00054 0.00735 0.00787 -3.09539 D14 1.11776 -0.00005 0.00041 0.00714 0.00757 1.12533 D15 -3.12053 0.00013 0.00007 0.00755 0.00764 -3.11289 D16 -0.99237 0.00000 0.00022 0.00820 0.00843 -0.98393 D17 -3.12392 -0.00008 -0.00010 0.00387 0.00377 -3.12015 D18 -1.07903 0.00009 -0.00044 0.00429 0.00384 -1.07518 D19 1.04914 -0.00003 -0.00028 0.00493 0.00464 1.05377 D20 -1.71496 -0.00046 -0.00227 -0.08395 -0.08625 -1.80122 D21 1.41350 -0.00105 -0.00266 -0.12334 -0.12598 1.28752 D22 2.46865 -0.00034 -0.00231 -0.08242 -0.08475 2.38390 D23 -0.68607 -0.00092 -0.00270 -0.12181 -0.12448 -0.81055 D24 0.39879 -0.00007 -0.00231 -0.07973 -0.08206 0.31673 D25 -2.75594 -0.00065 -0.00269 -0.11912 -0.12179 -2.87772 D26 3.13196 -0.00124 -0.00323 -0.06390 -0.06714 3.06482 D27 -0.06370 0.00138 -0.00546 0.02101 0.01551 -0.04819 D28 0.00398 -0.00064 -0.00283 -0.02305 -0.02585 -0.02187 D29 3.09149 0.00199 -0.00506 0.06186 0.05681 -3.13488 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.153117 0.001800 NO RMS Displacement 0.054304 0.001200 NO Predicted change in Energy=-6.563668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165745 2.319592 1.019500 2 6 0 -0.254158 1.818335 0.213579 3 1 0 -2.008449 1.743109 1.354198 4 1 0 -1.109998 3.328769 1.381781 5 1 0 0.583327 2.425019 -0.087348 6 6 0 -0.279763 0.417312 -0.351493 7 6 0 1.070150 -0.318268 -0.150439 8 1 0 -0.499588 0.464197 -1.415155 9 1 0 -1.067947 -0.160949 0.116082 10 1 0 1.861004 0.274470 -0.601102 11 1 0 1.282717 -0.394990 0.910305 12 6 0 1.035598 -1.690066 -0.781216 13 6 0 0.894395 -2.813708 -0.111065 14 1 0 1.084870 -1.710604 -1.856671 15 1 0 0.805534 -3.763182 -0.603309 16 1 0 0.835463 -2.830077 0.962353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315963 0.000000 3 H 1.074479 2.093850 0.000000 4 H 1.073683 2.092503 1.822716 0.000000 5 H 2.072554 1.077035 3.043084 2.417116 0.000000 6 C 2.506643 1.510903 2.766853 3.488569 2.201269 7 C 3.650519 2.539955 3.998872 4.516815 2.786862 8 H 3.132699 2.132299 3.403175 4.049843 2.603959 9 H 2.641744 2.142270 2.458234 3.712398 3.074951 10 H 3.996259 2.742469 4.577419 4.699726 2.553677 11 H 3.657300 2.783203 3.949719 4.451265 3.071956 12 C 4.915877 3.868070 5.060920 5.871188 4.197610 13 C 5.645628 4.783345 5.598043 6.631456 5.248008 14 H 5.438759 4.304920 5.639720 6.379678 4.526083 15 H 6.596937 5.739650 6.486106 7.609574 6.213648 16 H 5.525142 4.832770 5.399575 6.472413 5.364837 6 7 8 9 10 6 C 0.000000 7 C 1.550408 0.000000 8 H 1.087151 2.162367 0.000000 9 H 1.083626 2.160380 1.748864 0.000000 10 H 2.159998 1.086225 2.504211 3.046752 0.000000 11 H 2.166405 1.084551 3.053290 2.492225 1.751269 12 C 2.521087 1.510267 2.720207 2.751044 2.138490 13 C 3.446148 2.501932 3.793218 3.307493 3.272814 14 H 2.942075 2.202282 2.726756 3.305723 2.473733 15 H 4.326408 3.484616 4.498129 4.123534 4.173326 16 H 3.676337 2.757276 4.276347 3.385763 3.624132 11 12 13 14 15 11 H 0.000000 12 C 2.144653 0.000000 13 C 2.654088 1.315907 0.000000 14 H 3.070202 1.076779 2.073707 0.000000 15 H 3.723365 2.093415 1.073173 2.421161 0.000000 16 H 2.476367 2.092776 1.075159 3.043406 1.822876 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 -2.872190 0.560608 -0.078547 2 6 0 -1.907418 -0.333725 -0.044770 3 1 0 -2.736189 1.558889 0.294873 4 1 0 -3.841303 0.335197 -0.482039 5 1 0 -2.079927 -1.319629 -0.442562 6 6 0 -0.529402 -0.093955 0.526553 7 6 0 0.592145 -0.528084 -0.451929 8 1 0 -0.423615 -0.653015 1.452922 9 1 0 -0.400268 0.955022 0.765755 10 1 0 0.447273 -1.573997 -0.706805 11 1 0 0.511248 0.046248 -1.368362 12 6 0 1.954632 -0.336830 0.170933 13 6 0 2.772549 0.652638 -0.118163 14 1 0 2.223643 -1.048732 0.932696 15 1 0 3.703513 0.791229 0.397393 16 1 0 2.533733 1.384875 -0.868338 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4233862 1.4236329 1.3731244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2664159988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691855701 A.U. after 11 cycles Convg = 0.3398D-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 0.000196606 0.000283121 0.001162980 2 6 0.000150001 -0.000781529 -0.000152095 3 1 -0.000169040 -0.000212144 -0.000541949 4 1 0.000490597 -0.000226261 0.000066798 5 1 -0.000566086 0.000479913 -0.000876773 6 6 -0.000848675 0.000408752 0.000355091 7 6 0.002121710 -0.000020936 0.000449073 8 1 0.000785888 -0.000099458 -0.000392754 9 1 -0.000233959 0.000213298 -0.000093040 10 1 0.000308709 -0.000028899 0.000105399 11 1 -0.000861625 -0.000184539 -0.000321396 12 6 -0.001427516 0.000530782 0.000142123 13 6 -0.001731802 -0.000387324 0.000635932 14 1 -0.000458920 -0.000065008 0.000054981 15 1 0.001905359 -0.000184179 -0.000378961 16 1 0.000338753 0.000274413 -0.000215410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121710 RMS 0.000674865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001985521 RMS 0.000433095 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.24D-04 DEPred=-6.56D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.4270D+00 1.1367D+00 Trust test= 1.10D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00222 0.00236 0.00559 0.01535 0.01565 Eigenvalues --- 0.02776 0.02807 0.03754 0.04125 0.04196 Eigenvalues --- 0.04678 0.05432 0.05577 0.09119 0.09421 Eigenvalues --- 0.12701 0.12896 0.15059 0.15983 0.15998 Eigenvalues --- 0.16000 0.16034 0.16166 0.20668 0.21991 Eigenvalues --- 0.22287 0.22632 0.27032 0.30374 0.31258 Eigenvalues --- 0.33624 0.36563 0.37014 0.37154 0.37356 Eigenvalues --- 0.37418 0.37513 0.37598 0.37735 0.38124 Eigenvalues --- 0.53064 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.68482814D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32934 -0.32934 Iteration 1 RMS(Cart)= 0.10395916 RMS(Int)= 0.00359630 Iteration 2 RMS(Cart)= 0.00536648 RMS(Int)= 0.00008595 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00008575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008575 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48681 0.00000 -0.00079 -0.00240 -0.00319 2.48362 R2 2.03047 0.00008 -0.00004 0.00051 0.00047 2.03094 R3 2.02897 -0.00016 0.00018 -0.00025 -0.00007 2.02890 R4 2.03530 0.00008 -0.00028 -0.00010 -0.00038 2.03492 R5 2.85519 -0.00055 -0.00060 -0.00305 -0.00365 2.85155 R6 2.92985 0.00026 0.00096 0.00337 0.00433 2.93417 R7 2.05442 0.00022 0.00061 0.00247 0.00308 2.05750 R8 2.04776 0.00002 -0.00011 0.00031 0.00020 2.04796 R9 2.05267 0.00017 0.00041 0.00051 0.00092 2.05359 R10 2.04950 -0.00047 0.00034 -0.00065 -0.00031 2.04920 R11 2.85399 -0.00022 -0.00064 -0.00192 -0.00256 2.85143 R12 2.48670 0.00022 -0.00029 -0.00123 -0.00152 2.48519 R13 2.03482 -0.00007 -0.00006 -0.00022 -0.00028 2.03453 R14 2.02800 0.00018 0.00032 0.00138 0.00170 2.02970 R15 2.03176 -0.00024 -0.00014 -0.00075 -0.00089 2.03086 A1 2.12903 -0.00030 -0.00003 -0.00188 -0.00192 2.12712 A2 2.12786 -0.00021 0.00112 -0.00012 0.00100 2.12885 A3 2.02629 0.00051 -0.00109 0.00200 0.00091 2.02720 A4 2.08886 -0.00015 0.00036 0.00001 0.00035 2.08921 A5 2.17792 0.00012 -0.00016 0.00036 0.00019 2.17811 A6 2.01641 0.00002 -0.00019 -0.00035 -0.00055 2.01585 A7 1.95701 -0.00074 0.00398 0.00157 0.00555 1.96256 A8 1.90641 0.00042 -0.00284 0.00030 -0.00257 1.90384 A9 1.92386 0.00014 -0.00101 -0.00313 -0.00415 1.91971 A10 1.90011 -0.00007 0.00180 0.00068 0.00249 1.90260 A11 1.90092 0.00022 -0.00041 -0.00056 -0.00095 1.89997 A12 1.87351 0.00007 -0.00170 0.00116 -0.00055 1.87296 A13 1.89782 -0.00003 0.00043 0.00158 0.00201 1.89983 A14 1.90821 -0.00023 0.00220 0.00171 0.00391 1.91211 A15 1.93570 0.00020 -0.00235 -0.00276 -0.00510 1.93060 A16 1.87726 0.00020 -0.00121 0.00033 -0.00088 1.87638 A17 1.91668 -0.00003 0.00073 0.00235 0.00308 1.91976 A18 1.92700 -0.00010 0.00024 -0.00305 -0.00280 1.92420 A19 2.17166 0.00043 0.00081 0.00552 0.00614 2.17781 A20 2.01908 -0.00009 -0.00135 -0.00236 -0.00389 2.01519 A21 2.09124 -0.00031 0.00017 -0.00131 -0.00132 2.08992 A22 2.13029 -0.00032 0.00170 0.00154 0.00288 2.13317 A23 2.12625 -0.00012 -0.00066 -0.00296 -0.00399 2.12226 A24 2.02632 0.00049 -0.00076 0.00253 0.00142 2.02773 D1 -3.12607 -0.00036 0.00106 -0.00963 -0.00857 -3.13464 D2 0.01867 -0.00042 -0.00110 -0.01626 -0.01736 0.00132 D3 0.01443 -0.00030 0.00177 -0.00315 -0.00137 0.01306 D4 -3.12401 -0.00036 -0.00039 -0.00978 -0.01017 -3.13417 D5 -2.26979 0.00047 0.03610 0.16148 0.19757 -2.07222 D6 1.90558 0.00076 0.03318 0.15939 0.19259 2.09817 D7 -0.14887 0.00034 0.03759 0.15963 0.19721 0.04833 D8 0.87484 0.00042 0.03402 0.15509 0.18911 1.06395 D9 -1.23297 0.00071 0.03110 0.15301 0.18413 -1.04885 D10 2.99576 0.00029 0.03550 0.15325 0.18874 -3.09868 D11 -0.98613 -0.00004 0.00231 0.00943 0.01173 -0.97440 D12 1.05884 0.00005 0.00233 0.01169 0.01403 1.07287 D13 -3.09539 -0.00010 0.00259 0.00721 0.00980 -3.08559 D14 1.12533 -0.00004 0.00249 0.01129 0.01379 1.13911 D15 -3.11289 0.00005 0.00252 0.01355 0.01608 -3.09681 D16 -0.98393 -0.00010 0.00278 0.00907 0.01185 -0.97208 D17 -3.12015 0.00012 0.00124 0.01275 0.01398 -3.10617 D18 -1.07518 0.00021 0.00127 0.01501 0.01628 -1.05890 D19 1.05377 0.00006 0.00153 0.01053 0.01205 1.06582 D20 -1.80122 -0.00062 -0.02841 -0.16656 -0.19497 -1.99619 D21 1.28752 0.00006 -0.04149 -0.12581 -0.16731 1.12021 D22 2.38390 -0.00069 -0.02791 -0.16830 -0.19621 2.18768 D23 -0.81055 -0.00001 -0.04100 -0.12756 -0.16855 -0.97911 D24 0.31673 -0.00085 -0.02703 -0.16830 -0.19532 0.12141 D25 -2.87772 -0.00017 -0.04011 -0.12755 -0.16766 -3.04538 D26 3.06482 0.00199 -0.02211 0.06320 0.04109 3.10590 D27 -0.04819 0.00010 0.00511 0.01460 0.01971 -0.02849 D28 -0.02187 0.00127 -0.00851 0.02089 0.01238 -0.00949 D29 -3.13488 -0.00061 0.01871 -0.02771 -0.00900 3.13931 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.294663 0.001800 NO RMS Displacement 0.104145 0.001200 NO Predicted change in Energy=-5.700476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117336 2.309483 1.046724 2 6 0 -0.267835 1.849701 0.155505 3 1 0 -1.908853 1.700279 1.443475 4 1 0 -1.064388 3.316130 1.416284 5 1 0 0.516214 2.488838 -0.213739 6 6 0 -0.288835 0.452259 -0.413454 7 6 0 1.012740 -0.334638 -0.101094 8 1 0 -0.418321 0.509374 -1.492997 9 1 0 -1.134239 -0.096995 -0.015849 10 1 0 1.863258 0.233653 -0.467983 11 1 0 1.126788 -0.436049 0.972501 12 6 0 0.980830 -1.694773 -0.753655 13 6 0 0.946722 -2.837792 -0.104163 14 1 0 0.962974 -1.691370 -1.830131 15 1 0 0.892434 -3.783145 -0.611109 16 1 0 0.965259 -2.875994 0.969683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314276 0.000000 3 H 1.074728 2.091443 0.000000 4 H 1.073647 2.091524 1.823413 0.000000 5 H 2.071092 1.076834 3.041239 2.416545 0.000000 6 C 2.503560 1.508973 2.762282 3.485855 2.199010 7 C 3.584144 2.545005 3.881017 4.465983 2.869015 8 H 3.190484 2.129948 3.501829 4.093799 2.535376 9 H 2.630681 2.137673 2.441281 3.702068 3.074035 10 H 3.935396 2.746253 4.475878 4.650079 2.639133 11 H 3.546766 2.799484 3.741769 4.367727 3.214799 12 C 4.865976 3.866397 4.970315 5.831012 4.243816 13 C 5.663860 4.849244 5.580644 6.650344 5.345122 14 H 5.348907 4.242267 5.519708 6.302735 4.504049 15 H 6.626288 5.801971 6.491261 7.638008 6.295809 16 H 5.588587 4.951323 5.424691 6.531563 5.512128 6 7 8 9 10 6 C 0.000000 7 C 1.552698 0.000000 8 H 1.088780 2.167415 0.000000 9 H 1.083733 2.161772 1.749911 0.000000 10 H 2.163854 1.086712 2.516402 3.049384 0.000000 11 H 2.171163 1.084388 3.059390 2.490790 1.750966 12 C 2.517445 1.508913 2.713396 2.751503 2.139886 13 C 3.527987 2.504026 3.872432 3.442407 3.225861 14 H 2.858171 2.198356 2.620098 3.198742 2.524217 15 H 4.401489 3.488092 4.574006 4.248463 4.134931 16 H 3.816161 2.758135 4.409060 3.619668 3.541637 11 12 13 14 15 11 H 0.000000 12 C 2.141332 0.000000 13 C 2.638181 1.315104 0.000000 14 H 3.075290 1.076629 2.072080 0.000000 15 H 3.710228 2.095097 1.074073 2.422088 0.000000 16 H 2.445287 2.089359 1.074685 3.040115 1.824042 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 -2.841236 0.601881 -0.019979 2 6 0 -1.930586 -0.344120 -0.075825 3 1 0 -2.658233 1.537183 0.476769 4 1 0 -3.812132 0.483271 -0.462710 5 1 0 -2.149155 -1.265555 -0.588423 6 6 0 -0.552123 -0.249321 0.530685 7 6 0 0.572834 -0.360551 -0.533726 8 1 0 -0.429122 -1.047041 1.261407 9 1 0 -0.443387 0.690993 1.058382 10 1 0 0.442355 -1.286684 -1.087077 11 1 0 0.485653 0.456986 -1.240783 12 6 0 1.930636 -0.339500 0.124111 13 6 0 2.822605 0.615019 -0.026831 14 1 0 2.142490 -1.170441 0.775099 15 1 0 3.765611 0.604135 0.487225 16 1 0 2.643142 1.456706 -0.670495 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5707808 1.4142138 1.3721606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2039466711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692474899 A.U. after 13 cycles Convg = 0.4034D-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 -0.001928108 0.000952017 0.001948048 2 6 0.002760260 -0.001103537 -0.001209537 3 1 -0.000059494 -0.000036220 -0.000313246 4 1 0.000513833 -0.000250355 0.000139369 5 1 -0.000038444 0.000306303 -0.000305687 6 6 -0.001983017 0.000217983 -0.000138221 7 6 -0.000100845 0.000782810 -0.000120523 8 1 0.001155345 -0.000645964 0.000907989 9 1 0.000014044 -0.000244352 0.000052351 10 1 0.000103917 -0.000301224 -0.000517525 11 1 -0.000981136 0.000459496 -0.000392131 12 6 0.000890634 0.000574690 -0.000986150 13 6 -0.000725351 -0.001285060 0.001417902 14 1 -0.000254440 -0.000021012 -0.000307885 15 1 0.000762989 0.000778098 -0.000262699 16 1 -0.000130188 -0.000183672 0.000087945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760260 RMS 0.000867083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002594855 RMS 0.000706262 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.19D-04 DEPred=-5.70D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 6.51D-01 DXNew= 1.9117D+00 1.9539D+00 Trust test= 1.09D+00 RLast= 6.51D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00231 0.00556 0.01531 0.01573 Eigenvalues --- 0.02781 0.02811 0.03609 0.04166 0.04191 Eigenvalues --- 0.04691 0.05432 0.05471 0.09090 0.09482 Eigenvalues --- 0.12761 0.12944 0.15026 0.15995 0.15999 Eigenvalues --- 0.16000 0.16031 0.16231 0.21277 0.22031 Eigenvalues --- 0.22369 0.22709 0.27253 0.30376 0.31253 Eigenvalues --- 0.33623 0.36565 0.37012 0.37169 0.37356 Eigenvalues --- 0.37435 0.37529 0.37708 0.37760 0.38152 Eigenvalues --- 0.53178 0.56634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.44417540D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11013 -0.25867 0.14854 Iteration 1 RMS(Cart)= 0.02906531 RMS(Int)= 0.00027673 Iteration 2 RMS(Cart)= 0.00059153 RMS(Int)= 0.00002011 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48362 0.00239 0.00001 0.00431 0.00432 2.48794 R2 2.03094 -0.00005 0.00007 -0.00022 -0.00015 2.03079 R3 2.02890 -0.00016 -0.00009 -0.00051 -0.00060 2.02830 R4 2.03492 0.00026 0.00009 0.00054 0.00062 2.03554 R5 2.85155 -0.00001 -0.00013 -0.00004 -0.00017 2.85137 R6 2.93417 -0.00099 0.00004 -0.00184 -0.00180 2.93237 R7 2.05750 -0.00107 0.00006 -0.00288 -0.00282 2.05468 R8 2.04796 0.00013 0.00007 0.00000 0.00007 2.04803 R9 2.05359 0.00010 -0.00008 0.00048 0.00040 2.05399 R10 2.04920 -0.00053 -0.00019 -0.00170 -0.00189 2.04730 R11 2.85143 0.00013 0.00001 0.00067 0.00068 2.85211 R12 2.48519 0.00122 -0.00003 0.00282 0.00279 2.48798 R13 2.03453 0.00031 0.00000 0.00053 0.00052 2.03506 R14 2.02970 -0.00060 0.00004 -0.00135 -0.00131 2.02840 R15 2.03086 0.00009 -0.00003 -0.00016 -0.00019 2.03067 A1 2.12712 -0.00006 -0.00020 -0.00114 -0.00134 2.12578 A2 2.12885 -0.00025 -0.00040 -0.00166 -0.00206 2.12680 A3 2.02720 0.00032 0.00059 0.00282 0.00341 2.03061 A4 2.08921 -0.00001 -0.00012 -0.00079 -0.00092 2.08829 A5 2.17811 -0.00011 0.00009 -0.00006 0.00002 2.17813 A6 2.01585 0.00012 0.00002 0.00080 0.00082 2.01667 A7 1.96256 -0.00259 -0.00119 -0.01251 -0.01370 1.94885 A8 1.90384 0.00138 0.00100 0.00671 0.00763 1.91148 A9 1.91971 0.00090 0.00000 0.00535 0.00533 1.92505 A10 1.90260 -0.00024 -0.00054 -0.00594 -0.00648 1.89612 A11 1.89997 0.00073 0.00008 0.00212 0.00221 1.90218 A12 1.87296 -0.00009 0.00071 0.00495 0.00563 1.87859 A13 1.89983 -0.00022 0.00003 0.00011 0.00015 1.89998 A14 1.91211 -0.00149 -0.00056 -0.00972 -0.01028 1.90183 A15 1.93060 0.00215 0.00050 0.01145 0.01196 1.94256 A16 1.87638 0.00063 0.00045 0.00328 0.00372 1.88010 A17 1.91976 -0.00105 0.00001 -0.00638 -0.00638 1.91339 A18 1.92420 -0.00008 -0.00042 0.00092 0.00053 1.92473 A19 2.17781 -0.00016 0.00031 -0.00064 -0.00036 2.17745 A20 2.01519 0.00012 0.00018 0.00103 0.00119 2.01638 A21 2.08992 0.00005 -0.00022 -0.00054 -0.00079 2.08913 A22 2.13317 -0.00093 -0.00045 -0.00611 -0.00651 2.12667 A23 2.12226 0.00066 -0.00014 0.00370 0.00362 2.12588 A24 2.02773 0.00028 0.00050 0.00235 0.00291 2.03064 D1 -3.13464 -0.00016 -0.00142 -0.00236 -0.00379 -3.13842 D2 0.00132 -0.00028 -0.00142 -0.01229 -0.01370 -0.01238 D3 0.01306 -0.00036 -0.00095 -0.00841 -0.00937 0.00369 D4 -3.13417 -0.00048 -0.00095 -0.01834 -0.01928 3.12973 D5 -2.07222 -0.00014 0.00548 0.03806 0.04353 -2.02869 D6 2.09817 0.00090 0.00625 0.04910 0.05537 2.15355 D7 0.04833 -0.00033 0.00477 0.03605 0.04079 0.08913 D8 1.06395 -0.00026 0.00548 0.02850 0.03397 1.09792 D9 -1.04885 0.00079 0.00625 0.03954 0.04582 -1.00303 D10 -3.09868 -0.00044 0.00477 0.02649 0.03124 -3.06745 D11 -0.97440 0.00005 0.00025 -0.00537 -0.00513 -0.97953 D12 1.07287 -0.00017 0.00049 -0.00687 -0.00638 1.06649 D13 -3.08559 0.00014 -0.00009 -0.00470 -0.00482 -3.09041 D14 1.13911 -0.00006 0.00039 -0.00914 -0.00872 1.13039 D15 -3.09681 -0.00028 0.00064 -0.01064 -0.00997 -3.10678 D16 -0.97208 0.00003 0.00005 -0.00847 -0.00841 -0.98049 D17 -3.10617 0.00011 0.00098 -0.00536 -0.00438 -3.11055 D18 -1.05890 -0.00011 0.00122 -0.00686 -0.00563 -1.06453 D19 1.06582 0.00021 0.00064 -0.00468 -0.00407 1.06176 D20 -1.99619 0.00025 -0.00866 -0.01419 -0.02287 -2.01905 D21 1.12021 0.00037 0.00029 -0.02114 -0.02088 1.09933 D22 2.18768 -0.00017 -0.00902 -0.01754 -0.02655 2.16113 D23 -0.97911 -0.00006 -0.00007 -0.02449 -0.02456 -1.00367 D24 0.12141 -0.00025 -0.00932 -0.01822 -0.02753 0.09388 D25 -3.04538 -0.00013 -0.00037 -0.02517 -0.02554 -3.07092 D26 3.10590 0.00069 0.01450 0.00075 0.01526 3.12116 D27 -0.02849 0.00017 -0.00013 0.01046 0.01033 -0.01815 D28 -0.00949 0.00057 0.00520 0.00796 0.01316 0.00367 D29 3.13931 0.00005 -0.00943 0.01767 0.00824 -3.13564 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.099383 0.001800 NO RMS Displacement 0.029126 0.001200 NO Predicted change in Energy=-1.076011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099028 2.301715 1.062083 2 6 0 -0.270371 1.851242 0.143535 3 1 0 -1.886700 1.690363 1.462940 4 1 0 -1.025421 3.299313 1.451210 5 1 0 0.508866 2.493121 -0.232046 6 6 0 -0.303922 0.459501 -0.438405 7 6 0 0.987712 -0.332631 -0.103561 8 1 0 -0.404060 0.520038 -1.519379 9 1 0 -1.160306 -0.085932 -0.059369 10 1 0 1.847213 0.231333 -0.456554 11 1 0 1.074196 -0.426634 0.972269 12 6 0 0.976863 -1.697035 -0.748684 13 6 0 0.959206 -2.837841 -0.091697 14 1 0 0.961994 -1.701191 -1.825481 15 1 0 0.933490 -3.783351 -0.599138 16 1 0 0.967678 -2.873052 0.982277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316560 0.000000 3 H 1.074646 2.092661 0.000000 4 H 1.073330 2.092134 1.825009 0.000000 5 H 2.072856 1.077163 3.042390 2.416058 0.000000 6 C 2.505476 1.508881 2.763208 3.486508 2.199732 7 C 3.557104 2.532416 3.848204 4.434076 2.868915 8 H 3.212678 2.134305 3.530171 4.115198 2.526602 9 H 2.638611 2.141448 2.449550 3.709437 3.076925 10 H 3.908079 2.732833 4.444697 4.615636 2.637662 11 H 3.489249 2.771891 3.672783 4.303540 3.208573 12 C 4.855740 3.865478 4.956384 5.814823 4.247746 13 C 5.655314 4.853318 5.569623 6.632040 5.351790 14 H 5.348747 4.244470 5.516466 6.300124 4.509613 15 H 6.627128 5.809431 6.493626 7.629246 6.301521 16 H 5.572779 4.955322 5.404005 6.503109 5.520952 6 7 8 9 10 6 C 0.000000 7 C 1.551745 0.000000 8 H 1.087289 2.160697 0.000000 9 H 1.083771 2.162590 1.752352 0.000000 10 H 2.163279 1.086923 2.506228 3.050178 0.000000 11 H 2.162048 1.083387 3.047908 2.484624 1.752715 12 C 2.527317 1.509271 2.723295 2.763748 2.135756 13 C 3.547981 2.505401 3.895141 3.473669 3.215821 14 H 2.862711 2.199687 2.625578 3.198808 2.528284 15 H 4.422536 3.486547 4.599462 4.283251 4.119819 16 H 3.839430 2.762823 4.433172 3.658057 3.532849 11 12 13 14 15 11 H 0.000000 12 C 2.141278 0.000000 13 C 2.638023 1.316580 0.000000 14 H 3.076441 1.076907 2.073159 0.000000 15 H 3.708998 2.092119 1.073381 2.416635 0.000000 16 H 2.448757 2.092684 1.074584 3.042498 1.825016 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 -2.829093 0.613652 -0.001109 2 6 0 -1.930522 -0.344320 -0.091614 3 1 0 -2.641795 1.515217 0.552934 4 1 0 -3.788628 0.537024 -0.475935 5 1 0 -2.153802 -1.232523 -0.658643 6 6 0 -0.558757 -0.300260 0.535317 7 6 0 0.562147 -0.316196 -0.537638 8 1 0 -0.428987 -1.161437 1.186263 9 1 0 -0.451882 0.590249 1.143700 10 1 0 0.434234 -1.193524 -1.166395 11 1 0 0.458882 0.559018 -1.167769 12 6 0 1.930248 -0.343866 0.099100 13 6 0 2.826219 0.615172 -0.005131 14 1 0 2.148954 -1.216257 0.691410 15 1 0 3.780032 0.554752 0.483478 16 1 0 2.641545 1.502395 -0.582592 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4821066 1.4173586 1.3741246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2106025591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692592347 A.U. after 11 cycles Convg = 0.3979D-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 0.000444194 -0.000484149 -0.000237667 2 6 0.000021178 0.000200540 0.000433019 3 1 -0.000045399 0.000083513 -0.000094269 4 1 -0.000001821 0.000025370 -0.000007012 5 1 -0.000079767 -0.000061879 -0.000067788 6 6 -0.000465844 -0.000025441 -0.000685204 7 6 0.000188080 -0.000121252 0.000232939 8 1 -0.000116651 0.000057259 0.000167653 9 1 0.000054466 0.000077093 0.000006929 10 1 -0.000083907 0.000078274 -0.000005064 11 1 0.000219348 -0.000044117 0.000184015 12 6 -0.000410092 -0.000354013 0.000493456 13 6 -0.000329335 0.000591242 -0.000316180 14 1 0.000258255 -0.000006200 -0.000098702 15 1 0.000201358 -0.000004235 0.000009576 16 1 0.000145937 -0.000012006 -0.000015702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685204 RMS 0.000246904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000843536 RMS 0.000189252 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= -1.17D-04 DEPred=-1.08D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.2151D+00 3.9073D-01 Trust test= 1.09D+00 RLast= 1.30D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00232 0.00541 0.01514 0.01582 Eigenvalues --- 0.02761 0.02819 0.03456 0.04150 0.04333 Eigenvalues --- 0.04671 0.05356 0.05458 0.09159 0.09445 Eigenvalues --- 0.12781 0.13228 0.14974 0.15989 0.15995 Eigenvalues --- 0.16000 0.16016 0.16243 0.19521 0.21790 Eigenvalues --- 0.22037 0.22824 0.27225 0.30440 0.31282 Eigenvalues --- 0.33624 0.36576 0.37015 0.37174 0.37362 Eigenvalues --- 0.37456 0.37493 0.37562 0.37838 0.38155 Eigenvalues --- 0.53842 0.58558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.63568120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00956 0.03214 -0.12723 0.08553 Iteration 1 RMS(Cart)= 0.00702594 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48794 -0.00061 0.00011 -0.00091 -0.00080 2.48714 R2 2.03079 -0.00005 0.00003 -0.00018 -0.00016 2.03063 R3 2.02830 0.00002 -0.00006 0.00008 0.00003 2.02833 R4 2.03554 -0.00007 0.00006 -0.00024 -0.00017 2.03537 R5 2.85137 -0.00020 0.00000 -0.00056 -0.00056 2.85081 R6 2.93237 0.00020 -0.00009 0.00086 0.00078 2.93315 R7 2.05468 -0.00015 -0.00006 -0.00060 -0.00066 2.05402 R8 2.04803 -0.00008 0.00004 -0.00027 -0.00024 2.04779 R9 2.05399 -0.00002 -0.00006 -0.00001 -0.00007 2.05391 R10 2.04730 0.00020 -0.00012 0.00056 0.00044 2.04775 R11 2.85211 -0.00022 0.00007 -0.00068 -0.00062 2.85149 R12 2.48798 -0.00066 0.00004 -0.00106 -0.00102 2.48696 R13 2.03506 0.00010 0.00001 0.00027 0.00028 2.03534 R14 2.02840 -0.00001 -0.00002 -0.00009 -0.00011 2.02828 R15 2.03067 -0.00001 0.00000 -0.00005 -0.00005 2.03062 A1 2.12578 0.00003 -0.00008 0.00019 0.00011 2.12589 A2 2.12680 -0.00002 -0.00027 0.00000 -0.00027 2.12653 A3 2.03061 -0.00001 0.00035 -0.00020 0.00015 2.03076 A4 2.08829 0.00014 -0.00009 0.00072 0.00064 2.08892 A5 2.17813 -0.00016 0.00005 -0.00075 -0.00070 2.17743 A6 2.01667 0.00002 0.00003 0.00000 0.00004 2.01671 A7 1.94885 -0.00084 -0.00093 -0.00407 -0.00501 1.94385 A8 1.91148 0.00018 0.00070 0.00054 0.00124 1.91272 A9 1.92505 0.00023 0.00014 0.00014 0.00028 1.92532 A10 1.89612 0.00039 -0.00042 0.00300 0.00257 1.89869 A11 1.90218 0.00020 0.00009 0.00024 0.00032 1.90251 A12 1.87859 -0.00013 0.00047 0.00035 0.00082 1.87941 A13 1.89998 -0.00013 -0.00003 -0.00154 -0.00156 1.89841 A14 1.90183 0.00014 -0.00051 0.00161 0.00110 1.90293 A15 1.94256 0.00005 0.00051 0.00107 0.00158 1.94414 A16 1.88010 -0.00003 0.00031 -0.00085 -0.00054 1.87956 A17 1.91339 0.00003 -0.00012 -0.00085 -0.00097 1.91241 A18 1.92473 -0.00006 -0.00017 0.00048 0.00031 1.92504 A19 2.17745 -0.00001 0.00004 -0.00016 -0.00014 2.17731 A20 2.01638 0.00001 0.00020 0.00009 0.00027 2.01665 A21 2.08913 0.00000 -0.00011 0.00013 0.00000 2.08912 A22 2.12667 0.00001 -0.00038 -0.00005 -0.00041 2.12626 A23 2.12588 0.00001 0.00004 0.00027 0.00034 2.12622 A24 2.03064 -0.00001 0.00028 -0.00023 0.00007 2.03071 D1 -3.13842 -0.00010 -0.00067 -0.00258 -0.00325 3.14151 D2 -0.01238 -0.00011 -0.00057 -0.00479 -0.00536 -0.01774 D3 0.00369 0.00002 -0.00061 0.00095 0.00034 0.00403 D4 3.12973 0.00000 -0.00051 -0.00126 -0.00177 3.12797 D5 -2.02869 0.00011 -0.00072 0.00892 0.00820 -2.02049 D6 2.15355 0.00004 -0.00006 0.00742 0.00737 2.16091 D7 0.08913 -0.00005 -0.00115 0.00658 0.00543 0.09455 D8 1.09792 0.00010 -0.00063 0.00680 0.00618 1.10410 D9 -1.00303 0.00003 0.00004 0.00531 0.00535 -0.99768 D10 -3.06745 -0.00006 -0.00105 0.00446 0.00341 -3.06404 D11 -0.97953 -0.00001 -0.00016 0.00178 0.00162 -0.97791 D12 1.06649 -0.00005 -0.00008 0.00080 0.00072 1.06720 D13 -3.09041 0.00000 -0.00031 0.00318 0.00287 -3.08754 D14 1.13039 -0.00006 -0.00016 0.00188 0.00172 1.13211 D15 -3.10678 -0.00009 -0.00008 0.00089 0.00081 -3.10597 D16 -0.98049 -0.00005 -0.00031 0.00327 0.00296 -0.97753 D17 -3.11055 0.00012 0.00022 0.00410 0.00432 -3.10623 D18 -1.06453 0.00008 0.00030 0.00312 0.00342 -1.06112 D19 1.06176 0.00013 0.00007 0.00550 0.00557 1.06732 D20 -2.01905 -0.00014 -0.00097 0.00204 0.00107 -2.01798 D21 1.09933 0.00002 0.00360 0.00521 0.00881 1.10814 D22 2.16113 -0.00003 -0.00119 0.00384 0.00266 2.16379 D23 -1.00367 0.00013 0.00338 0.00701 0.01039 -0.99327 D24 0.09388 0.00003 -0.00139 0.00512 0.00373 0.09761 D25 -3.07092 0.00019 0.00318 0.00828 0.01147 -3.05945 D26 3.12116 0.00026 0.00760 0.00004 0.00764 3.12880 D27 -0.01815 -0.00004 -0.00041 0.00355 0.00314 -0.01501 D28 0.00367 0.00009 0.00285 -0.00325 -0.00040 0.00327 D29 -3.13564 -0.00021 -0.00516 0.00026 -0.00490 -3.14054 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.025780 0.001800 NO RMS Displacement 0.007031 0.001200 NO Predicted change in Energy=-9.455802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092842 2.299593 1.064845 2 6 0 -0.270819 1.850153 0.140455 3 1 0 -1.880808 1.689631 1.467018 4 1 0 -1.015248 3.296314 1.455477 5 1 0 0.507245 2.491153 -0.238780 6 6 0 -0.309311 0.459058 -0.441957 7 6 0 0.982285 -0.332126 -0.102852 8 1 0 -0.409520 0.519033 -1.522606 9 1 0 -1.166187 -0.084433 -0.061602 10 1 0 1.841326 0.233586 -0.454046 11 1 0 1.067133 -0.425489 0.973401 12 6 0 0.977375 -1.696282 -0.747807 13 6 0 0.958463 -2.836532 -0.090970 14 1 0 0.975636 -1.700813 -1.824852 15 1 0 0.944145 -3.782046 -0.598729 16 1 0 0.958536 -2.871841 0.983006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316136 0.000000 3 H 1.074563 2.092272 0.000000 4 H 1.073344 2.091611 1.825036 0.000000 5 H 2.072780 1.077072 3.042200 2.415942 0.000000 6 C 2.504385 1.508586 2.761901 3.485488 2.199422 7 C 3.549031 2.528204 3.840481 4.425393 2.866191 8 H 3.214378 2.134688 3.531691 4.116938 2.525456 9 H 2.637773 2.141293 2.448400 3.708606 3.076591 10 H 3.896763 2.725414 4.434505 4.602890 2.631107 11 H 3.478495 2.768115 3.661659 4.291913 3.207750 12 C 4.851652 3.863186 4.953692 5.809563 4.244378 13 C 5.650092 4.850744 5.565513 6.625620 5.348802 14 H 5.350907 4.245639 5.521847 6.300433 4.506395 15 H 6.625943 5.808976 6.495145 7.626412 6.298688 16 H 5.564044 4.951610 5.394736 6.493473 5.518889 6 7 8 9 10 6 C 0.000000 7 C 1.552156 0.000000 8 H 1.086941 2.162706 0.000000 9 H 1.083646 2.163096 1.752498 0.000000 10 H 2.162458 1.086885 2.507910 3.049636 0.000000 11 H 2.163390 1.083621 3.050029 2.485008 1.752529 12 C 2.528754 1.508944 2.726062 2.768355 2.134736 13 C 3.548430 2.504547 3.896252 3.476930 3.215105 14 H 2.868542 2.199689 2.633957 3.210785 2.523971 15 H 4.425233 3.485583 4.602742 4.291194 4.117179 16 H 3.838339 2.762210 4.432573 3.657225 3.533853 11 12 13 14 15 11 H 0.000000 12 C 2.141385 0.000000 13 C 2.637769 1.316041 0.000000 14 H 3.076531 1.077056 2.072800 0.000000 15 H 3.708530 2.091348 1.073322 2.415760 0.000000 16 H 2.448781 2.092369 1.074557 3.042313 1.824984 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 -2.825298 0.614333 -0.000735 2 6 0 -1.929099 -0.345149 -0.092578 3 1 0 -2.639254 1.511137 0.561242 4 1 0 -3.783093 0.542317 -0.479805 5 1 0 -2.151646 -1.229924 -0.665056 6 6 0 -0.559369 -0.305907 0.538399 7 6 0 0.559373 -0.308425 -0.537518 8 1 0 -0.429095 -1.172904 1.180884 9 1 0 -0.454302 0.579217 1.154682 10 1 0 0.428925 -1.178514 -1.175678 11 1 0 0.454771 0.573736 -1.158070 12 6 0 1.929609 -0.345110 0.093370 13 6 0 2.824794 0.614955 -0.000869 14 1 0 2.153534 -1.229099 0.666493 15 1 0 3.782989 0.544338 0.477561 16 1 0 2.637107 1.511517 -0.562671 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4716914 1.4194838 1.3759758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2753497174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692600846 A.U. after 10 cycles Convg = 0.4535D-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 0.000023984 0.000023652 -0.000111555 2 6 -0.000083748 0.000136455 0.000110463 3 1 0.000018864 0.000001173 0.000058236 4 1 -0.000019688 0.000009081 0.000062495 5 1 -0.000012237 -0.000032803 -0.000022772 6 6 -0.000024693 -0.000030516 -0.000032755 7 6 -0.000000258 -0.000149027 -0.000128243 8 1 0.000045596 -0.000049667 0.000003031 9 1 -0.000010407 0.000024098 -0.000021365 10 1 0.000008119 0.000044133 0.000017231 11 1 -0.000010025 0.000030438 0.000001108 12 6 0.000166322 0.000119214 0.000061195 13 6 -0.000114627 -0.000058956 -0.000060542 14 1 -0.000009336 0.000021317 0.000018111 15 1 -0.000026122 -0.000083403 0.000038487 16 1 0.000048258 -0.000005190 0.000006876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166322 RMS 0.000062896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162384 RMS 0.000043298 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= -8.50D-06 DEPred=-9.46D-06 R= 8.99D-01 SS= 1.41D+00 RLast= 2.89D-02 DXNew= 3.2151D+00 8.6704D-02 Trust test= 8.99D-01 RLast= 2.89D-02 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00232 0.00467 0.01520 0.01685 Eigenvalues --- 0.02744 0.02894 0.03659 0.04215 0.04342 Eigenvalues --- 0.04671 0.05361 0.05503 0.09166 0.09386 Eigenvalues --- 0.12788 0.13308 0.15232 0.15968 0.15997 Eigenvalues --- 0.16000 0.16054 0.16273 0.19238 0.21799 Eigenvalues --- 0.22085 0.23315 0.27354 0.30394 0.31869 Eigenvalues --- 0.33630 0.36573 0.37035 0.37185 0.37357 Eigenvalues --- 0.37453 0.37499 0.37607 0.37828 0.38156 Eigenvalues --- 0.54395 0.58992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.51926606D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92899 0.08941 -0.00928 -0.01002 0.00089 Iteration 1 RMS(Cart)= 0.00335871 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48714 0.00000 0.00011 -0.00016 -0.00005 2.48709 R2 2.03063 0.00001 0.00001 -0.00001 0.00000 2.03063 R3 2.02833 0.00003 -0.00001 0.00009 0.00008 2.02840 R4 2.03537 -0.00002 0.00002 -0.00009 -0.00007 2.03531 R5 2.85081 0.00016 0.00000 0.00037 0.00038 2.85119 R6 2.93315 0.00008 -0.00005 0.00037 0.00032 2.93347 R7 2.05402 -0.00001 0.00002 -0.00011 -0.00009 2.05393 R8 2.04779 -0.00001 0.00002 -0.00006 -0.00004 2.04775 R9 2.05391 0.00002 0.00002 0.00007 0.00009 2.05400 R10 2.04775 0.00000 -0.00007 0.00009 0.00002 2.04777 R11 2.85149 -0.00002 0.00003 -0.00020 -0.00016 2.85133 R12 2.48696 0.00012 0.00011 0.00001 0.00012 2.48708 R13 2.03534 -0.00002 -0.00001 0.00001 -0.00001 2.03533 R14 2.02828 0.00006 0.00000 0.00012 0.00012 2.02840 R15 2.03062 0.00001 -0.00001 0.00002 0.00001 2.03063 A1 2.12589 0.00001 -0.00005 0.00009 0.00004 2.12592 A2 2.12653 0.00005 -0.00001 0.00029 0.00028 2.12681 A3 2.03076 -0.00006 0.00006 -0.00037 -0.00031 2.03045 A4 2.08892 0.00000 -0.00006 0.00020 0.00014 2.08907 A5 2.17743 0.00006 0.00005 0.00012 0.00017 2.17760 A6 2.01671 -0.00006 0.00001 -0.00033 -0.00033 2.01638 A7 1.94385 0.00007 0.00014 -0.00033 -0.00018 1.94366 A8 1.91272 0.00002 0.00004 0.00041 0.00044 1.91316 A9 1.92532 -0.00004 0.00004 -0.00016 -0.00012 1.92521 A10 1.89869 -0.00006 -0.00028 0.00009 -0.00020 1.89850 A11 1.90251 0.00000 0.00001 0.00003 0.00004 1.90255 A12 1.87941 0.00001 0.00004 -0.00002 0.00002 1.87943 A13 1.89841 -0.00001 0.00013 -0.00020 -0.00007 1.89834 A14 1.90293 -0.00004 -0.00024 -0.00019 -0.00043 1.90250 A15 1.94414 0.00002 0.00007 0.00015 0.00022 1.94436 A16 1.87956 0.00000 0.00010 -0.00029 -0.00018 1.87938 A17 1.91241 0.00002 -0.00002 0.00037 0.00035 1.91276 A18 1.92504 0.00001 -0.00004 0.00013 0.00009 1.92513 A19 2.17731 0.00006 0.00006 0.00024 0.00029 2.17760 A20 2.01665 -0.00005 -0.00003 -0.00028 -0.00031 2.01634 A21 2.08912 -0.00001 -0.00003 0.00002 -0.00001 2.08912 A22 2.12626 0.00010 -0.00007 0.00057 0.00050 2.12675 A23 2.12622 -0.00004 0.00001 -0.00021 -0.00021 2.12601 A24 2.03071 -0.00005 0.00006 -0.00036 -0.00030 2.03041 D1 3.14151 0.00005 0.00008 0.00125 0.00133 -3.14034 D2 -0.01774 0.00004 -0.00003 0.00038 0.00035 -0.01739 D3 0.00403 -0.00002 -0.00021 -0.00049 -0.00070 0.00333 D4 3.12797 -0.00003 -0.00032 -0.00136 -0.00168 3.12629 D5 -2.02049 0.00002 0.00192 0.00461 0.00653 -2.01396 D6 2.16091 0.00003 0.00216 0.00444 0.00660 2.16751 D7 0.09455 0.00003 0.00206 0.00431 0.00638 0.10093 D8 1.10410 0.00001 0.00182 0.00377 0.00559 1.10969 D9 -0.99768 0.00002 0.00206 0.00360 0.00566 -0.99202 D10 -3.06404 0.00002 0.00196 0.00348 0.00544 -3.05860 D11 -0.97791 0.00001 -0.00011 0.00052 0.00041 -0.97750 D12 1.06720 -0.00002 -0.00005 -0.00004 -0.00009 1.06711 D13 -3.08754 -0.00002 -0.00021 0.00009 -0.00012 -3.08766 D14 1.13211 0.00004 -0.00016 0.00087 0.00071 1.13282 D15 -3.10597 0.00001 -0.00010 0.00031 0.00021 -3.10575 D16 -0.97753 0.00001 -0.00026 0.00045 0.00018 -0.97734 D17 -3.10623 0.00001 -0.00026 0.00091 0.00065 -3.10558 D18 -1.06112 -0.00002 -0.00020 0.00035 0.00015 -1.06097 D19 1.06732 -0.00002 -0.00036 0.00048 0.00012 1.06744 D20 -2.01798 0.00005 -0.00220 0.00450 0.00230 -2.01568 D21 1.10814 0.00000 -0.00242 0.00284 0.00041 1.10856 D22 2.16379 0.00004 -0.00239 0.00440 0.00201 2.16580 D23 -0.99327 -0.00001 -0.00262 0.00274 0.00013 -0.99315 D24 0.09761 0.00002 -0.00248 0.00445 0.00197 0.09957 D25 -3.05945 -0.00003 -0.00271 0.00279 0.00008 -3.05937 D26 3.12880 -0.00005 0.00017 -0.00086 -0.00068 3.12812 D27 -0.01501 -0.00007 0.00013 -0.00243 -0.00230 -0.01731 D28 0.00327 0.00000 0.00041 0.00087 0.00128 0.00455 D29 -3.14054 -0.00002 0.00037 -0.00070 -0.00034 -3.14087 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009907 0.001800 NO RMS Displacement 0.003358 0.001200 NO Predicted change in Energy=-9.358969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091166 2.297967 1.066282 2 6 0 -0.272152 1.850607 0.138255 3 1 0 -1.875566 1.685925 1.472250 4 1 0 -1.013655 3.294386 1.457810 5 1 0 0.503153 2.493149 -0.243914 6 6 0 -0.309488 0.459264 -0.444160 7 6 0 0.981939 -0.331533 -0.102731 8 1 0 -0.407897 0.518638 -1.524960 9 1 0 -1.166810 -0.084272 -0.064944 10 1 0 1.841394 0.234666 -0.452266 11 1 0 1.064681 -0.424366 0.973745 12 6 0 0.978758 -1.695856 -0.747144 13 6 0 0.956794 -2.836093 -0.090247 14 1 0 0.979237 -1.700459 -1.824186 15 1 0 0.943280 -3.781944 -0.597532 16 1 0 0.954909 -2.871119 0.983742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316111 0.000000 3 H 1.074565 2.092272 0.000000 4 H 1.073383 2.091782 1.824896 0.000000 5 H 2.072814 1.077038 3.042224 2.416309 0.000000 6 C 2.504652 1.508786 2.762232 3.485865 2.199356 7 C 3.546635 2.528349 3.836148 4.423230 2.868448 8 H 3.216738 2.135147 3.535517 4.119301 2.523844 9 H 2.638268 2.141369 2.449265 3.709119 3.076346 10 H 3.893983 2.725262 4.430091 4.600172 2.633448 11 H 3.473807 2.767791 3.653339 4.287530 3.210903 12 C 4.850125 3.863431 4.950688 5.808101 4.245845 13 C 5.647147 4.850533 5.559883 6.622833 5.350721 14 H 5.350588 4.245847 5.521231 6.300127 4.506692 15 H 6.623637 5.808983 6.490568 7.624203 6.300440 16 H 5.559918 4.951285 5.386731 6.489486 5.521466 6 7 8 9 10 6 C 0.000000 7 C 1.552326 0.000000 8 H 1.086894 2.162677 0.000000 9 H 1.083623 2.163259 1.752455 0.000000 10 H 2.162591 1.086930 2.508111 3.049759 0.000000 11 H 2.163237 1.083634 3.049798 2.484771 1.752459 12 C 2.529015 1.508859 2.726131 2.768765 2.134949 13 C 3.547971 2.504717 3.895510 3.476039 3.216074 14 H 2.868744 2.199404 2.634021 3.211310 2.523923 15 H 4.425019 3.485923 4.602261 4.290560 4.118357 16 H 3.837845 2.762363 4.431848 3.656221 3.534667 11 12 13 14 15 11 H 0.000000 12 C 2.141384 0.000000 13 C 2.638208 1.316106 0.000000 14 H 3.076383 1.077053 2.072851 0.000000 15 H 3.709040 2.091747 1.073385 2.416309 0.000000 16 H 2.449234 2.092314 1.074562 3.042285 1.824874 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 -2.823359 0.616009 -0.000322 2 6 0 -1.929584 -0.345770 -0.091399 3 1 0 -2.634675 1.513293 0.560008 4 1 0 -3.781165 0.546591 -0.479843 5 1 0 -2.154165 -1.230430 -0.663195 6 6 0 -0.559124 -0.309220 0.538632 7 6 0 0.558596 -0.306633 -0.538593 8 1 0 -0.427698 -1.178993 1.177037 9 1 0 -0.453709 0.573173 1.158720 10 1 0 0.427280 -1.173631 -1.180845 11 1 0 0.452786 0.578448 -1.154790 12 6 0 1.929571 -0.345838 0.090331 13 6 0 2.823787 0.615739 0.001544 14 1 0 2.154277 -1.232644 0.658772 15 1 0 3.782530 0.543573 0.478786 16 1 0 2.635223 1.514898 -0.555807 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4463787 1.4204585 1.3765199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2788243157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692601913 A.U. after 9 cycles Convg = 0.3588D-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 0.000063286 -0.000026002 0.000037064 2 6 0.000002519 0.000040133 0.000005367 3 1 -0.000026666 0.000005022 -0.000003078 4 1 -0.000026057 0.000006298 -0.000014565 5 1 -0.000012095 0.000010260 -0.000019414 6 6 -0.000030507 -0.000024862 0.000008166 7 6 0.000051894 -0.000042645 0.000014623 8 1 0.000015659 -0.000000947 -0.000003742 9 1 -0.000005330 -0.000007965 -0.000009494 10 1 -0.000019965 0.000008237 0.000004651 11 1 0.000003544 0.000013809 -0.000003594 12 6 -0.000047183 0.000031348 -0.000022746 13 6 0.000060719 0.000000165 -0.000026260 14 1 0.000029423 -0.000006873 0.000006499 15 1 -0.000046597 -0.000004783 0.000010949 16 1 -0.000012646 -0.000001194 0.000015575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063286 RMS 0.000024694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064498 RMS 0.000016998 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= -1.07D-06 DEPred=-9.36D-07 R= 1.14D+00 SS= 1.41D+00 RLast= 1.58D-02 DXNew= 3.2151D+00 4.7349D-02 Trust test= 1.14D+00 RLast= 1.58D-02 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00232 0.00298 0.01534 0.01749 Eigenvalues --- 0.02747 0.03391 0.03564 0.04184 0.04369 Eigenvalues --- 0.05063 0.05440 0.05478 0.09119 0.09344 Eigenvalues --- 0.12842 0.13329 0.15005 0.15972 0.16000 Eigenvalues --- 0.16015 0.16060 0.16241 0.20107 0.21896 Eigenvalues --- 0.22162 0.24034 0.27239 0.30326 0.31652 Eigenvalues --- 0.33685 0.36587 0.37055 0.37206 0.37377 Eigenvalues --- 0.37457 0.37523 0.37591 0.37833 0.38186 Eigenvalues --- 0.54450 0.59058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.84937905D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27057 -0.24250 -0.03654 0.00669 0.00178 Iteration 1 RMS(Cart)= 0.00306768 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48709 0.00000 -0.00007 0.00006 -0.00001 2.48708 R2 2.03063 0.00002 0.00000 0.00005 0.00005 2.03068 R3 2.02840 0.00000 0.00003 -0.00001 0.00002 2.02842 R4 2.03531 0.00000 -0.00003 0.00002 -0.00001 2.03530 R5 2.85119 0.00004 0.00009 0.00014 0.00024 2.85143 R6 2.93347 0.00002 0.00012 0.00004 0.00016 2.93363 R7 2.05393 0.00000 -0.00002 -0.00004 -0.00006 2.05387 R8 2.04775 0.00000 -0.00002 0.00002 0.00000 2.04775 R9 2.05400 -0.00001 0.00002 -0.00003 -0.00001 2.05399 R10 2.04777 0.00000 0.00004 -0.00003 0.00000 2.04777 R11 2.85133 -0.00001 -0.00006 -0.00007 -0.00013 2.85120 R12 2.48708 0.00001 -0.00002 0.00005 0.00003 2.48711 R13 2.03533 -0.00001 0.00000 -0.00001 0.00000 2.03533 R14 2.02840 0.00000 0.00004 -0.00002 0.00002 2.02843 R15 2.03063 0.00002 0.00000 0.00005 0.00006 2.03069 A1 2.12592 0.00001 0.00003 0.00004 0.00007 2.12599 A2 2.12681 0.00001 0.00008 0.00006 0.00014 2.12695 A3 2.03045 -0.00001 -0.00011 -0.00010 -0.00021 2.03024 A4 2.08907 0.00001 0.00006 0.00007 0.00013 2.08920 A5 2.17760 -0.00001 0.00003 -0.00009 -0.00006 2.17754 A6 2.01638 0.00001 -0.00009 0.00003 -0.00007 2.01632 A7 1.94366 0.00004 -0.00008 -0.00002 -0.00010 1.94356 A8 1.91316 -0.00001 0.00009 0.00007 0.00016 1.91332 A9 1.92521 0.00000 -0.00006 0.00017 0.00011 1.92532 A10 1.89850 -0.00001 0.00007 -0.00024 -0.00017 1.89833 A11 1.90255 -0.00002 0.00000 -0.00005 -0.00005 1.90250 A12 1.87943 0.00001 -0.00002 0.00006 0.00004 1.87947 A13 1.89834 0.00001 -0.00007 0.00006 0.00000 1.89834 A14 1.90250 0.00001 0.00000 -0.00029 -0.00029 1.90221 A15 1.94436 -0.00006 0.00001 -0.00028 -0.00027 1.94409 A16 1.87938 -0.00001 -0.00009 0.00006 -0.00004 1.87934 A17 1.91276 0.00003 0.00012 0.00026 0.00038 1.91314 A18 1.92513 0.00003 0.00003 0.00020 0.00023 1.92536 A19 2.17760 -0.00002 0.00007 -0.00007 -0.00001 2.17760 A20 2.01634 0.00001 -0.00008 0.00007 -0.00001 2.01633 A21 2.08912 0.00000 0.00001 0.00000 0.00001 2.08913 A22 2.12675 0.00002 0.00017 0.00008 0.00025 2.12701 A23 2.12601 -0.00001 -0.00007 -0.00001 -0.00008 2.12593 A24 2.03041 -0.00001 -0.00011 -0.00006 -0.00017 2.03025 D1 -3.14034 -0.00002 0.00032 -0.00120 -0.00089 -3.14123 D2 -0.01739 -0.00001 0.00009 -0.00067 -0.00058 -0.01796 D3 0.00333 0.00002 -0.00010 0.00050 0.00040 0.00373 D4 3.12629 0.00003 -0.00032 0.00103 0.00071 3.12699 D5 -2.01396 0.00001 0.00128 0.00286 0.00414 -2.00983 D6 2.16751 0.00001 0.00118 0.00312 0.00430 2.17182 D7 0.10093 0.00001 0.00118 0.00290 0.00409 0.10502 D8 1.10969 0.00001 0.00106 0.00337 0.00444 1.11413 D9 -0.99202 0.00001 0.00097 0.00364 0.00460 -0.98741 D10 -3.05860 0.00002 0.00097 0.00342 0.00439 -3.05421 D11 -0.97750 0.00000 0.00018 0.00013 0.00031 -0.97719 D12 1.06711 0.00000 0.00003 0.00007 0.00010 1.06721 D13 -3.08766 0.00000 0.00007 -0.00006 0.00001 -3.08765 D14 1.13282 0.00000 0.00029 0.00005 0.00033 1.13315 D15 -3.10575 0.00000 0.00014 -0.00001 0.00012 -3.10563 D16 -0.97734 0.00000 0.00018 -0.00014 0.00004 -0.97731 D17 -3.10558 0.00000 0.00031 -0.00004 0.00027 -3.10531 D18 -1.06097 -0.00001 0.00016 -0.00010 0.00005 -1.06091 D19 1.06744 -0.00001 0.00020 -0.00023 -0.00003 1.06741 D20 -2.01568 0.00002 0.00119 0.00268 0.00387 -2.01181 D21 1.10856 0.00001 0.00083 0.00277 0.00360 1.11216 D22 2.16580 0.00002 0.00119 0.00261 0.00380 2.16960 D23 -0.99315 0.00002 0.00083 0.00270 0.00353 -0.98962 D24 0.09957 0.00000 0.00122 0.00226 0.00348 0.10305 D25 -3.05937 0.00000 0.00086 0.00235 0.00321 -3.05616 D26 3.12812 -0.00004 -0.00017 -0.00097 -0.00115 3.12697 D27 -0.01731 0.00001 -0.00066 0.00030 -0.00035 -0.01766 D28 0.00455 -0.00004 0.00020 -0.00107 -0.00086 0.00369 D29 -3.14087 0.00001 -0.00028 0.00021 -0.00007 -3.14095 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011061 0.001800 NO RMS Displacement 0.003067 0.001200 NO Predicted change in Energy=-3.508043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089741 2.296259 1.067828 2 6 0 -0.272986 1.850600 0.137004 3 1 0 -1.871673 1.682715 1.476345 4 1 0 -1.013650 3.293117 1.458545 5 1 0 0.499357 2.494829 -0.248296 6 6 0 -0.309270 0.458931 -0.445022 7 6 0 0.982696 -0.330842 -0.102889 8 1 0 -0.407248 0.517719 -1.525861 9 1 0 -1.166284 -0.085149 -0.065892 10 1 0 1.841854 0.236002 -0.452086 11 1 0 1.064852 -0.423146 0.973678 12 6 0 0.980351 -1.695256 -0.746953 13 6 0 0.954645 -2.835317 -0.089854 14 1 0 0.984562 -1.700113 -1.823984 15 1 0 0.940887 -3.781399 -0.596727 16 1 0 0.949056 -2.869991 0.984164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316106 0.000000 3 H 1.074589 2.092325 0.000000 4 H 1.073395 2.091868 1.824806 0.000000 5 H 2.072883 1.077033 3.042319 2.416560 0.000000 6 C 2.504721 1.508912 2.762319 3.486020 2.199423 7 C 3.545030 2.528433 3.833513 4.422280 2.870397 8 H 3.218109 2.135350 3.537655 4.120345 2.522512 9 H 2.638614 2.141558 2.449778 3.709432 3.076348 10 H 3.892178 2.725161 4.427427 4.598953 2.635551 11 H 3.470778 2.767626 3.648356 4.285543 3.213655 12 C 4.848805 3.863331 4.948514 5.807249 4.246979 13 C 5.643830 4.849367 5.554608 6.620380 5.351901 14 H 5.351290 4.246701 5.522118 6.300810 4.507300 15 H 6.620583 5.807861 6.485727 7.621885 6.301380 16 H 5.554623 4.949246 5.378279 6.485457 5.522905 6 7 8 9 10 6 C 0.000000 7 C 1.552409 0.000000 8 H 1.086861 2.162602 0.000000 9 H 1.083622 2.163296 1.752454 0.000000 10 H 2.162656 1.086924 2.508150 3.049784 0.000000 11 H 2.163095 1.083635 3.049589 2.484535 1.752430 12 C 2.528796 1.508791 2.725690 2.768453 2.135157 13 C 3.546223 2.504666 3.893548 3.473088 3.217352 14 H 2.870019 2.199335 2.635297 3.213275 2.523013 15 H 4.423381 3.485967 4.600344 4.287682 4.119730 16 H 3.835059 2.762262 4.429035 3.651387 3.536537 11 12 13 14 15 11 H 0.000000 12 C 2.141490 0.000000 13 C 2.638525 1.316122 0.000000 14 H 3.076362 1.077050 2.072870 0.000000 15 H 3.709367 2.091917 1.073397 2.416571 0.000000 16 H 2.449606 2.092307 1.074592 3.042297 1.824815 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 -2.821660 0.617283 -0.001382 2 6 0 -1.929676 -0.346420 -0.089565 3 1 0 -2.631147 1.516187 0.555768 4 1 0 -3.780306 0.547593 -0.479208 5 1 0 -2.156316 -1.233034 -0.657500 6 6 0 -0.558497 -0.309807 0.539196 7 6 0 0.558136 -0.307319 -0.539274 8 1 0 -0.426233 -1.179527 1.177443 9 1 0 -0.452357 0.572636 1.159088 10 1 0 0.425950 -1.174203 -1.181491 11 1 0 0.451477 0.577844 -1.155209 12 6 0 1.929548 -0.346484 0.088536 13 6 0 2.822169 0.616839 0.002425 14 1 0 2.155963 -1.234761 0.653989 15 1 0 3.781041 0.545266 0.479521 16 1 0 2.631809 1.517457 -0.552011 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4226033 1.4216139 1.3772363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2902832103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602294 A.U. after 9 cycles Convg = 0.2386D-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 -0.000028721 0.000012056 -0.000009575 2 6 -0.000016821 -0.000017380 -0.000065390 3 1 0.000009061 -0.000011601 0.000003518 4 1 0.000019214 -0.000011005 0.000002876 5 1 0.000003427 0.000007557 0.000015208 6 6 0.000008473 0.000013447 0.000040758 7 6 0.000026634 0.000016158 0.000063050 8 1 -0.000010822 0.000024044 -0.000010111 9 1 0.000005016 -0.000004531 0.000001244 10 1 -0.000020720 -0.000013832 -0.000003615 11 1 0.000011716 -0.000011555 -0.000008054 12 6 -0.000002710 -0.000023258 -0.000041470 13 6 0.000001402 0.000009332 0.000015001 14 1 0.000003314 -0.000011548 0.000005616 15 1 -0.000005244 0.000017737 -0.000008905 16 1 -0.000003220 0.000004377 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065390 RMS 0.000019808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042928 RMS 0.000014643 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= -3.81D-07 DEPred=-3.51D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.40D-02 DXMaxT set to 1.91D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00223 0.00234 0.01573 0.01746 Eigenvalues --- 0.02740 0.03458 0.03724 0.04196 0.04386 Eigenvalues --- 0.05071 0.05390 0.05534 0.09157 0.09496 Eigenvalues --- 0.12902 0.13549 0.15399 0.15983 0.15999 Eigenvalues --- 0.16002 0.16113 0.16311 0.19972 0.21897 Eigenvalues --- 0.22574 0.23813 0.27282 0.30518 0.32479 Eigenvalues --- 0.33895 0.36594 0.37057 0.37279 0.37461 Eigenvalues --- 0.37487 0.37553 0.37579 0.37907 0.38229 Eigenvalues --- 0.54659 0.59559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.52150799D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99786 0.11329 -0.10215 -0.01946 0.01046 Iteration 1 RMS(Cart)= 0.00121901 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48708 -0.00001 -0.00006 0.00004 -0.00002 2.48706 R2 2.03068 0.00000 0.00000 0.00001 0.00001 2.03069 R3 2.02842 -0.00001 0.00001 -0.00003 -0.00001 2.02841 R4 2.03530 0.00000 -0.00002 0.00002 0.00000 2.03530 R5 2.85143 -0.00004 0.00004 -0.00009 -0.00005 2.85138 R6 2.93363 0.00002 0.00006 0.00005 0.00011 2.93373 R7 2.05387 0.00001 0.00001 0.00000 0.00001 2.05388 R8 2.04775 0.00000 -0.00001 0.00000 0.00000 2.04774 R9 2.05399 -0.00002 0.00000 -0.00007 -0.00007 2.05392 R10 2.04777 -0.00001 0.00003 -0.00004 -0.00001 2.04776 R11 2.85120 0.00002 -0.00003 0.00005 0.00002 2.85122 R12 2.48711 -0.00002 -0.00002 -0.00001 -0.00004 2.48707 R13 2.03533 -0.00001 0.00000 -0.00001 -0.00001 2.03531 R14 2.02843 -0.00001 0.00003 -0.00005 -0.00002 2.02840 R15 2.03069 0.00000 0.00000 0.00001 0.00001 2.03070 A1 2.12599 0.00000 0.00002 -0.00002 -0.00001 2.12598 A2 2.12695 -0.00001 0.00005 -0.00007 -0.00002 2.12694 A3 2.03024 0.00001 -0.00007 0.00009 0.00002 2.03026 A4 2.08920 0.00000 0.00003 -0.00004 0.00000 2.08919 A5 2.17754 -0.00002 0.00001 -0.00012 -0.00010 2.17743 A6 2.01632 0.00003 -0.00004 0.00014 0.00010 2.01642 A7 1.94356 0.00004 0.00008 0.00008 0.00016 1.94372 A8 1.91332 -0.00003 -0.00002 -0.00014 -0.00016 1.91316 A9 1.92532 -0.00001 -0.00007 0.00008 0.00001 1.92533 A10 1.89833 0.00001 0.00007 0.00002 0.00009 1.89842 A11 1.90250 -0.00002 -0.00002 -0.00009 -0.00010 1.90240 A12 1.87947 0.00001 -0.00005 0.00005 0.00000 1.87947 A13 1.89834 0.00001 -0.00002 0.00002 0.00000 1.89834 A14 1.90221 0.00002 0.00007 0.00004 0.00011 1.90232 A15 1.94409 -0.00004 -0.00009 -0.00014 -0.00023 1.94386 A16 1.87934 0.00000 -0.00006 0.00011 0.00005 1.87939 A17 1.91314 0.00001 0.00010 -0.00004 0.00006 1.91320 A18 1.92536 0.00000 0.00001 0.00002 0.00003 1.92538 A19 2.17760 -0.00003 0.00003 -0.00015 -0.00012 2.17748 A20 2.01633 0.00003 -0.00004 0.00016 0.00012 2.01645 A21 2.08913 0.00000 0.00001 -0.00002 -0.00001 2.08912 A22 2.12701 -0.00002 0.00012 -0.00016 -0.00004 2.12697 A23 2.12593 0.00001 -0.00006 0.00006 0.00001 2.12593 A24 2.03025 0.00001 -0.00006 0.00009 0.00003 2.03028 D1 -3.14123 0.00002 0.00016 0.00043 0.00059 -3.14064 D2 -0.01796 0.00001 0.00014 -0.00011 0.00002 -0.01794 D3 0.00373 -0.00001 0.00002 -0.00015 -0.00013 0.00359 D4 3.12699 -0.00002 0.00000 -0.00070 -0.00070 3.12629 D5 -2.00983 0.00001 0.00034 0.00054 0.00087 -2.00895 D6 2.17182 -0.00001 0.00021 0.00055 0.00077 2.17258 D7 0.10502 0.00001 0.00032 0.00054 0.00086 0.10588 D8 1.11413 0.00000 0.00031 0.00001 0.00032 1.11445 D9 -0.98741 -0.00002 0.00019 0.00003 0.00021 -0.98720 D10 -3.05421 0.00000 0.00030 0.00001 0.00031 -3.05391 D11 -0.97719 0.00000 0.00011 -0.00010 0.00002 -0.97718 D12 1.06721 0.00001 0.00006 0.00007 0.00013 1.06734 D13 -3.08765 0.00001 0.00006 0.00003 0.00009 -3.08756 D14 1.13315 -0.00001 0.00018 -0.00021 -0.00003 1.13313 D15 -3.10563 0.00000 0.00014 -0.00004 0.00009 -3.10554 D16 -0.97731 0.00000 0.00013 -0.00009 0.00005 -0.97726 D17 -3.10531 -0.00001 0.00016 -0.00019 -0.00004 -3.10535 D18 -1.06091 0.00000 0.00011 -0.00002 0.00008 -1.06083 D19 1.06741 0.00000 0.00011 -0.00007 0.00004 1.06745 D20 -2.01181 0.00000 0.00050 0.00170 0.00220 -2.00961 D21 1.11216 0.00000 0.00034 0.00159 0.00193 1.11409 D22 2.16960 0.00001 0.00052 0.00179 0.00231 2.17191 D23 -0.98962 0.00001 0.00036 0.00168 0.00204 -0.98758 D24 0.10305 0.00001 0.00053 0.00167 0.00220 0.10525 D25 -3.05616 0.00000 0.00037 0.00156 0.00193 -3.05423 D26 3.12697 -0.00001 -0.00016 -0.00024 -0.00041 3.12657 D27 -0.01766 0.00000 -0.00033 -0.00001 -0.00035 -0.01801 D28 0.00369 0.00000 0.00000 -0.00013 -0.00013 0.00356 D29 -3.14095 0.00000 -0.00017 0.00010 -0.00006 -3.14101 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005059 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-7.936600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089673 2.295683 1.067991 2 6 0 -0.273411 1.850564 0.136489 3 1 0 -1.870622 1.681491 1.477433 4 1 0 -1.013722 3.292498 1.458829 5 1 0 0.498286 2.495251 -0.249340 6 6 0 -0.309074 0.458707 -0.445056 7 6 0 0.983339 -0.330492 -0.103032 8 1 0 -0.407411 0.517259 -1.525882 9 1 0 -1.165711 -0.085714 -0.065570 10 1 0 1.842156 0.236589 -0.452573 11 1 0 1.065836 -0.422655 0.973516 12 6 0 0.981117 -1.694973 -0.746982 13 6 0 0.953492 -2.834863 -0.089704 14 1 0 0.986882 -1.700058 -1.823997 15 1 0 0.939548 -3.781003 -0.596440 16 1 0 0.946379 -2.869326 0.984319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316097 0.000000 3 H 1.074595 2.092319 0.000000 4 H 1.073388 2.091845 1.824820 0.000000 5 H 2.072873 1.077033 3.042314 2.416529 0.000000 6 C 2.504621 1.508885 2.762172 3.485926 2.199465 7 C 3.544781 2.528596 3.832889 4.421959 2.870802 8 H 3.218144 2.135214 3.537841 4.120445 2.522360 9 H 2.638522 2.141542 2.449647 3.709341 3.076367 10 H 3.891992 2.725349 4.426893 4.598703 2.636065 11 H 3.470520 2.767981 3.647485 4.285143 3.214290 12 C 4.848468 3.863314 4.947823 5.806880 4.247205 13 C 5.642454 4.848678 5.552386 6.619097 5.351898 14 H 5.351787 4.247206 5.522648 6.301188 4.507647 15 H 6.619229 5.807151 6.483583 7.620618 6.301313 16 H 5.552461 4.948137 5.374810 6.483458 5.522805 6 7 8 9 10 6 C 0.000000 7 C 1.552465 0.000000 8 H 1.086868 2.162723 0.000000 9 H 1.083619 2.163269 1.752457 0.000000 10 H 2.162680 1.086888 2.508250 3.049740 0.000000 11 H 2.163221 1.083630 3.049735 2.484558 1.752428 12 C 2.528654 1.508803 2.725558 2.768196 2.135181 13 C 3.545131 2.504584 3.892478 3.471228 3.217952 14 H 2.870757 2.199419 2.636175 3.214316 2.522479 15 H 4.422343 3.485885 4.599262 4.285919 4.120248 16 H 3.833416 2.762132 4.427506 3.648518 3.537482 11 12 13 14 15 11 H 0.000000 12 C 2.141515 0.000000 13 C 2.638524 1.316103 0.000000 14 H 3.076373 1.077042 2.072841 0.000000 15 H 3.709341 2.091868 1.073386 2.416499 0.000000 16 H 2.449609 2.092299 1.074600 3.042280 1.824829 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 -2.821150 0.617565 -0.002027 2 6 0 -1.929673 -0.346750 -0.088494 3 1 0 -2.629889 1.517670 0.552937 4 1 0 -3.779845 0.547483 -0.479684 5 1 0 -2.156848 -1.234332 -0.654702 6 6 0 -0.558178 -0.309193 0.539459 7 6 0 0.558084 -0.308388 -0.539479 8 1 0 -0.425789 -1.177934 1.179025 9 1 0 -0.451669 0.574205 1.157920 10 1 0 0.425634 -1.176223 -1.180296 11 1 0 0.451382 0.575858 -1.156713 12 6 0 1.929599 -0.346740 0.088186 13 6 0 2.821302 0.617435 0.002406 14 1 0 2.156823 -1.234954 0.653399 15 1 0 3.780149 0.546645 0.479646 16 1 0 2.630154 1.518014 -0.551837 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4133068 1.4220921 1.3775513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2965539976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602362 A.U. after 8 cycles Convg = 0.7922D-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 -0.000005100 0.000005696 0.000034560 2 6 0.000019227 -0.000036162 -0.000012610 3 1 -0.000001493 -0.000000249 -0.000012913 4 1 -0.000001034 0.000002170 -0.000011751 5 1 -0.000007676 0.000008398 -0.000000973 6 6 -0.000000504 0.000019493 0.000012032 7 6 0.000005113 0.000028028 0.000020463 8 1 -0.000000542 -0.000004357 -0.000007364 9 1 0.000002345 -0.000001116 0.000000026 10 1 -0.000002231 -0.000004319 -0.000002617 11 1 -0.000002271 -0.000005749 -0.000007633 12 6 -0.000001468 -0.000005875 -0.000028414 13 6 0.000002628 -0.000012938 0.000025633 14 1 -0.000004148 -0.000002005 0.000004205 15 1 0.000002276 0.000006087 -0.000007044 16 1 -0.000005122 0.000002898 -0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036162 RMS 0.000012389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019911 RMS 0.000006038 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.78D-08 DEPred=-7.94D-08 R= 8.54D-01 Trust test= 8.54D-01 RLast= 5.51D-03 DXMaxT set to 1.91D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00214 0.00234 0.01674 0.01741 Eigenvalues --- 0.02753 0.03612 0.04133 0.04356 0.04466 Eigenvalues --- 0.05143 0.05338 0.05534 0.09175 0.09533 Eigenvalues --- 0.12951 0.13604 0.15558 0.15951 0.16000 Eigenvalues --- 0.16027 0.16099 0.16393 0.19067 0.21797 Eigenvalues --- 0.22420 0.23532 0.27491 0.30538 0.32217 Eigenvalues --- 0.33696 0.36591 0.37062 0.37238 0.37389 Eigenvalues --- 0.37466 0.37574 0.37612 0.37904 0.38243 Eigenvalues --- 0.54703 0.60091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.21236330D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96188 0.09897 -0.13925 0.06886 0.00954 Iteration 1 RMS(Cart)= 0.00025877 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48706 0.00001 0.00001 0.00001 0.00002 2.48709 R2 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R3 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R4 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R5 2.85138 -0.00002 -0.00001 -0.00006 -0.00006 2.85132 R6 2.93373 -0.00001 -0.00003 0.00002 -0.00001 2.93372 R7 2.05388 0.00001 0.00001 0.00001 0.00002 2.05391 R8 2.04774 0.00000 0.00001 -0.00001 -0.00001 2.04774 R9 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R10 2.04776 -0.00001 -0.00001 -0.00001 -0.00002 2.04774 R11 2.85122 0.00002 0.00001 0.00005 0.00006 2.85128 R12 2.48707 0.00001 0.00000 0.00002 0.00002 2.48709 R13 2.03531 0.00000 0.00000 -0.00001 -0.00002 2.03530 R14 2.02840 0.00000 -0.00001 0.00000 0.00000 2.02840 R15 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 A1 2.12598 -0.00001 0.00000 -0.00004 -0.00004 2.12595 A2 2.12694 0.00000 -0.00001 -0.00002 -0.00003 2.12691 A3 2.03026 0.00001 0.00001 0.00005 0.00006 2.03033 A4 2.08919 -0.00001 -0.00001 -0.00004 -0.00005 2.08914 A5 2.17743 0.00000 -0.00001 0.00000 0.00000 2.17743 A6 2.01642 0.00001 0.00002 0.00004 0.00006 2.01648 A7 1.94372 0.00001 0.00005 0.00002 0.00007 1.94379 A8 1.91316 0.00000 -0.00003 0.00005 0.00002 1.91318 A9 1.92533 0.00000 0.00001 -0.00003 -0.00002 1.92531 A10 1.89842 0.00000 -0.00002 0.00001 -0.00001 1.89841 A11 1.90240 0.00000 -0.00001 -0.00004 -0.00004 1.90235 A12 1.87947 0.00000 -0.00001 -0.00001 -0.00002 1.87945 A13 1.89834 0.00000 0.00002 0.00001 0.00003 1.89837 A14 1.90232 0.00000 0.00000 0.00004 0.00004 1.90236 A15 1.94386 -0.00001 -0.00004 -0.00003 -0.00007 1.94380 A16 1.87939 0.00000 0.00002 0.00004 0.00005 1.87944 A17 1.91320 0.00000 0.00000 -0.00001 0.00000 1.91319 A18 1.92538 0.00000 0.00000 -0.00005 -0.00005 1.92533 A19 2.17748 -0.00001 -0.00002 -0.00003 -0.00004 2.17744 A20 2.01645 0.00001 0.00002 0.00002 0.00004 2.01649 A21 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A22 2.12697 -0.00001 -0.00002 -0.00005 -0.00006 2.12691 A23 2.12593 0.00000 0.00001 0.00000 0.00001 2.12594 A24 2.03028 0.00001 0.00001 0.00004 0.00005 2.03033 D1 -3.14064 -0.00001 -0.00015 -0.00015 -0.00030 -3.14094 D2 -0.01794 -0.00001 -0.00001 0.00002 0.00001 -0.01793 D3 0.00359 0.00000 0.00008 -0.00005 0.00003 0.00362 D4 3.12629 0.00001 0.00022 0.00012 0.00034 3.12663 D5 -2.00895 0.00000 -0.00037 -0.00003 -0.00040 -2.00935 D6 2.17258 0.00000 -0.00036 -0.00009 -0.00045 2.17214 D7 0.10588 0.00000 -0.00034 -0.00008 -0.00042 0.10546 D8 1.11445 0.00000 -0.00024 0.00014 -0.00010 1.11435 D9 -0.98720 0.00000 -0.00022 0.00008 -0.00015 -0.98735 D10 -3.05391 0.00000 -0.00020 0.00008 -0.00012 -3.05403 D11 -0.97718 0.00000 -0.00003 -0.00006 -0.00009 -0.97727 D12 1.06734 0.00000 0.00000 0.00001 0.00001 1.06736 D13 -3.08756 0.00000 -0.00002 -0.00005 -0.00007 -3.08763 D14 1.13313 0.00000 -0.00005 0.00002 -0.00003 1.13309 D15 -3.10554 0.00001 -0.00002 0.00009 0.00007 -3.10547 D16 -0.97726 0.00000 -0.00004 0.00004 -0.00001 -0.97727 D17 -3.10535 0.00000 -0.00007 -0.00001 -0.00009 -3.10544 D18 -1.06083 0.00000 -0.00004 0.00006 0.00002 -1.06081 D19 1.06745 0.00000 -0.00007 0.00001 -0.00006 1.06739 D20 -2.00961 0.00000 -0.00004 0.00041 0.00037 -2.00924 D21 1.11409 0.00000 0.00003 0.00018 0.00021 1.11429 D22 2.17191 0.00000 -0.00004 0.00041 0.00037 2.17228 D23 -0.98758 0.00000 0.00003 0.00018 0.00021 -0.98737 D24 0.10525 0.00000 -0.00006 0.00040 0.00034 0.10559 D25 -3.05423 0.00000 0.00001 0.00017 0.00018 -3.05405 D26 3.12657 0.00000 -0.00007 0.00006 -0.00001 3.12655 D27 -0.01801 0.00000 0.00014 -0.00017 -0.00002 -0.01803 D28 0.00356 0.00000 -0.00014 0.00030 0.00015 0.00372 D29 -3.14101 0.00000 0.00007 0.00007 0.00014 -3.14087 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.091978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5525 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8099 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8644 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3255 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.702 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7577 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5322 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3668 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.6161 -DE/DX = 0.0 ! ! A9 A(2,6,9) 110.3134 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.7714 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9993 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.6858 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.7669 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.9949 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3752 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.6809 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.618 -DE/DX = 0.0 ! ! A18 A(11,7,12) 110.3164 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7605 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.534 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6977 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8664 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.807 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3264 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9452 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -1.0279 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.2059 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.1233 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -115.1046 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 124.4799 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 6.0662 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 63.8532 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -56.5623 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -174.976 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -55.9881 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 61.1543 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -176.9043 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.9233 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -177.9342 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -55.9928 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -177.9234 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -60.781 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 61.1604 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -115.1423 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 63.8324 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 124.4412 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -56.5841 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.0306 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.9948 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.139 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.0318 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2041 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089673 2.295683 1.067991 2 6 0 -0.273411 1.850564 0.136489 3 1 0 -1.870622 1.681491 1.477433 4 1 0 -1.013722 3.292498 1.458829 5 1 0 0.498286 2.495251 -0.249340 6 6 0 -0.309074 0.458707 -0.445056 7 6 0 0.983339 -0.330492 -0.103032 8 1 0 -0.407411 0.517259 -1.525882 9 1 0 -1.165711 -0.085714 -0.065570 10 1 0 1.842156 0.236589 -0.452573 11 1 0 1.065836 -0.422655 0.973516 12 6 0 0.981117 -1.694973 -0.746982 13 6 0 0.953492 -2.834863 -0.089704 14 1 0 0.986882 -1.700058 -1.823997 15 1 0 0.939548 -3.781003 -0.596440 16 1 0 0.946379 -2.869326 0.984319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316097 0.000000 3 H 1.074595 2.092319 0.000000 4 H 1.073388 2.091845 1.824820 0.000000 5 H 2.072873 1.077033 3.042314 2.416529 0.000000 6 C 2.504621 1.508885 2.762172 3.485926 2.199465 7 C 3.544781 2.528596 3.832889 4.421959 2.870802 8 H 3.218144 2.135214 3.537841 4.120445 2.522360 9 H 2.638522 2.141542 2.449647 3.709341 3.076367 10 H 3.891992 2.725349 4.426893 4.598703 2.636065 11 H 3.470520 2.767981 3.647485 4.285143 3.214290 12 C 4.848468 3.863314 4.947823 5.806880 4.247205 13 C 5.642454 4.848678 5.552386 6.619097 5.351898 14 H 5.351787 4.247206 5.522648 6.301188 4.507647 15 H 6.619229 5.807151 6.483583 7.620618 6.301313 16 H 5.552461 4.948137 5.374810 6.483458 5.522805 6 7 8 9 10 6 C 0.000000 7 C 1.552465 0.000000 8 H 1.086868 2.162723 0.000000 9 H 1.083619 2.163269 1.752457 0.000000 10 H 2.162680 1.086888 2.508250 3.049740 0.000000 11 H 2.163221 1.083630 3.049735 2.484558 1.752428 12 C 2.528654 1.508803 2.725558 2.768196 2.135181 13 C 3.545131 2.504584 3.892478 3.471228 3.217952 14 H 2.870757 2.199419 2.636175 3.214316 2.522479 15 H 4.422343 3.485885 4.599262 4.285919 4.120248 16 H 3.833416 2.762132 4.427506 3.648518 3.537482 11 12 13 14 15 11 H 0.000000 12 C 2.141515 0.000000 13 C 2.638524 1.316103 0.000000 14 H 3.076373 1.077042 2.072841 0.000000 15 H 3.709341 2.091868 1.073386 2.416499 0.000000 16 H 2.449609 2.092299 1.074600 3.042280 1.824829 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 -2.821150 0.617565 -0.002027 2 6 0 -1.929673 -0.346750 -0.088494 3 1 0 -2.629889 1.517670 0.552937 4 1 0 -3.779845 0.547483 -0.479684 5 1 0 -2.156848 -1.234332 -0.654702 6 6 0 -0.558178 -0.309193 0.539459 7 6 0 0.558084 -0.308388 -0.539479 8 1 0 -0.425789 -1.177934 1.179025 9 1 0 -0.451669 0.574205 1.157920 10 1 0 0.425634 -1.176223 -1.180296 11 1 0 0.451382 0.575858 -1.156713 12 6 0 1.929599 -0.346740 0.088186 13 6 0 2.821302 0.617435 0.002406 14 1 0 2.156823 -1.234954 0.653399 15 1 0 3.780149 0.546645 0.479646 16 1 0 2.630154 1.518014 -0.551837 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4133068 1.4220921 1.3775513 ********************************************************************** 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 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51608 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43974 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60497 0.60506 0.86229 0.89315 0.93988 Alpha virt. eigenvalues -- 0.94996 0.97508 0.99922 1.01453 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10570 1.12084 1.12153 1.12706 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38629 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45481 1.47148 1.62022 1.64190 1.73403 Alpha virt. eigenvalues -- 1.73431 1.79837 1.99835 2.14844 2.23391 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194353 0.545291 0.399768 0.396079 -0.040746 -0.079765 2 C 0.545291 5.269464 -0.054729 -0.051322 0.397885 0.272596 3 H 0.399768 -0.054729 0.468206 -0.021618 0.002313 -0.001870 4 H 0.396079 -0.051322 -0.021618 0.466467 -0.002133 0.002631 5 H -0.040746 0.397885 0.002313 -0.002133 0.460074 -0.040300 6 C -0.079765 0.272596 -0.001870 0.002631 -0.040300 5.464833 7 C 0.000817 -0.081863 0.000055 -0.000068 -0.000068 0.233699 8 H 0.000968 -0.048101 0.000057 -0.000062 -0.000489 0.385495 9 H 0.001736 -0.047370 0.002199 0.000057 0.002134 0.389212 10 H 0.000193 0.000340 0.000004 0.000000 0.001576 -0.050093 11 H 0.000844 0.000414 0.000055 -0.000009 0.000191 -0.042666 12 C -0.000035 0.004569 -0.000002 0.000001 -0.000063 -0.081840 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000820 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000070 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000054 7 8 9 10 11 12 1 C 0.000817 0.000968 0.001736 0.000193 0.000844 -0.000035 2 C -0.081863 -0.048101 -0.047370 0.000340 0.000414 0.004569 3 H 0.000055 0.000057 0.002199 0.000004 0.000055 -0.000002 4 H -0.000068 -0.000062 0.000057 0.000000 -0.000009 0.000001 5 H -0.000068 -0.000489 0.002134 0.001576 0.000191 -0.000063 6 C 0.233699 0.385495 0.389212 -0.050093 -0.042666 -0.081840 7 C 5.464870 -0.050085 -0.042659 0.385495 0.389213 0.272561 8 H -0.050085 0.512168 -0.022515 -0.000965 0.003074 0.000341 9 H -0.042659 -0.022515 0.488030 0.003074 -0.001120 0.000414 10 H 0.385495 -0.000965 0.003074 0.512181 -0.022517 -0.048108 11 H 0.389213 0.003074 -0.001120 -0.022517 0.488038 -0.047373 12 C 0.272561 0.000341 0.000414 -0.048108 -0.047373 5.269470 13 C -0.079761 0.000192 0.000842 0.000965 0.001736 0.545301 14 H -0.040302 0.001577 0.000191 -0.000488 0.002134 0.397884 15 H 0.002630 0.000000 -0.000009 -0.000062 0.000057 -0.051319 16 H -0.001869 0.000004 0.000054 0.000058 0.002200 -0.054737 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000820 -0.000070 -0.000068 0.000054 7 C -0.079761 -0.040302 0.002630 -0.001869 8 H 0.000192 0.001577 0.000000 0.000004 9 H 0.000842 0.000191 -0.000009 0.000054 10 H 0.000965 -0.000488 -0.000062 0.000058 11 H 0.001736 0.002134 0.000057 0.002200 12 C 0.545301 0.397884 -0.051319 -0.054737 13 C 5.194343 -0.040748 0.396080 0.399768 14 H -0.040748 0.460082 -0.002133 0.002314 15 H 0.396080 -0.002133 0.466458 -0.021617 16 H 0.399768 0.002314 -0.021617 0.468216 Mulliken atomic charges: 1 1 C -0.419501 2 C -0.207074 3 H 0.205563 4 H 0.209978 5 H 0.219624 6 C -0.452668 7 C -0.452665 8 H 0.218341 9 H 0.225730 10 H 0.218347 11 H 0.225731 12 C -0.207064 13 C -0.419502 14 H 0.219620 15 H 0.209981 16 H 0.205557 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003960 2 C 0.012551 6 C -0.008596 7 C -0.008587 12 C 0.012557 13 C -0.003964 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2020 Z= -0.0005 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1299 ZZ= -40.7051 XY= -0.0016 XZ= 1.8709 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8799 ZZ= -1.6953 XY= -0.0016 XZ= 1.8709 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0103 YYY= -0.0812 ZZZ= -0.0014 XYY= 0.0031 XXY= 4.8094 XXZ= -0.0034 XZZ= -0.0065 YZZ= -0.7234 YYZ= 0.0001 XYZ= -5.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2791 YYYY= -120.6552 ZZZZ= -94.9186 XXXY= -0.0276 XXXZ= 41.5912 YYYX= -0.0004 YYYZ= -0.0016 ZZZX= 1.2368 ZZZY= 0.0078 XXYY= -185.2377 XXZZ= -198.7012 YYZZ= -33.6494 XXYZ= 0.0031 YYXZ= -1.9376 ZZXY= -0.0020 N-N= 2.132965539976D+02 E-N=-9.647736963067D+02 KE= 2.312828317611D+02 1|1|UNPC-CHWS-119|FOpt|RHF|3-21G|C6H10|RL1210|07-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||15hexadiene optimization4||0,1|C,-1.089673365 3,2.2956832307,1.0679912161|C,-0.2734107258,1.8505641793,0.1364893258| H,-1.8706219197,1.6814910776,1.477432689|H,-1.0137221154,3.2924980503, 1.4588289177|H,0.4982860279,2.4952507231,-0.2493400598|C,-0.3090744879 ,0.4587071891,-0.4450561441|C,0.9833388742,-0.330492168,-0.1030316575| H,-0.4074111054,0.5172587913,-1.5258819807|H,-1.1657109652,-0.08571410 9,-0.0655701212|H,1.8421555694,0.2365893565,-0.4525726531|H,1.06583564 7,-0.4226549254,0.9735161075|C,0.9811173721,-1.6949730232,-0.746982420 2|C,0.9534922155,-2.8348629343,-0.0897044174|H,0.9868819197,-1.7000576 268,-1.8239972117|H,0.9395481594,-3.7810028887,-0.5964403837|H,0.94637 85596,-2.8693255226,0.9843188033||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6926024|RMSD=7.922e-009|RMSF=1.239e-005|Dipole=0.0349238,0.0286 227,-0.0653963|Quadrupole=-1.4335164,0.54144,0.8920764,0.9831854,-1.07 44773,0.1487393|PG=C01 [X(C6H10)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:21:10 2013.