Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003414/Gau-22265.inp" -scrdir="/home/scan-user-1/run/10003414/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22266. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.618611.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.91671 4.94947 0.63949 H -4.44588 5.82766 1.02936 H -5.97827 4.83542 0.71009 C -4.16853 3.98165 0.05629 H -4.63936 3.10346 -0.33358 C -2.64067 4.1458 -0.04533 H -2.3975 5.18548 -0.11495 H -2.28446 3.63707 -0.91665 C -1.97548 3.5458 1.20732 H -0.91393 3.65985 1.13671 H -2.33169 4.05453 2.07864 C -2.32547 2.04944 1.30752 H -1.63897 1.36901 1.76645 C -3.50293 1.59446 0.81443 H -3.7461 0.55479 0.88405 H -4.18943 2.2749 0.3555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -4.916707 4.949468 0.639491 2 1 0 -4.445876 5.827661 1.029356 3 1 0 -5.978266 4.835415 0.710092 4 6 0 -4.168525 3.981653 0.056288 5 1 0 -4.639356 3.103461 -0.333579 6 6 0 -2.640674 4.145804 -0.045327 7 1 0 -2.397504 5.185478 -0.114947 8 1 0 -2.284464 3.637072 -0.916651 9 6 0 -1.975484 3.545797 1.207316 10 1 0 -0.913925 3.659850 1.136713 11 1 0 -2.331694 4.054529 2.078640 12 6 0 -2.325468 2.049444 1.307517 13 1 0 -1.638970 1.369005 1.766454 14 6 0 -3.502933 1.594459 0.814432 15 1 0 -3.746103 0.554786 0.884052 16 1 0 -4.189431 2.274899 0.355496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 4.234691 4.145553 5.216465 3.444314 4.043534 11 H 3.091012 2.952077 3.972429 2.732978 3.471114 12 C 3.946000 4.341477 4.632654 2.948875 3.026256 13 H 4.983304 5.319929 5.653441 4.018613 4.052258 14 C 3.644921 4.342273 4.079456 2.591620 2.210537 15 H 4.554488 5.321091 4.830797 3.550642 2.962477 16 H 2.786199 3.625186 3.143552 1.732909 1.167806 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 3.870547 4.925447 3.857384 3.490808 4.210284 16 H 2.461624 3.450187 2.665103 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193374 0.375489 -0.479433 2 1 0 -2.514971 -0.541921 -0.926462 3 1 0 -2.713192 1.285940 -0.693368 4 6 0 -1.127689 0.384302 0.357708 5 1 0 -0.806093 1.301711 0.804738 6 6 0 -0.379541 -0.926068 0.665615 7 1 0 -1.061410 -1.748516 0.606166 8 1 0 0.035085 -0.877014 1.650795 9 6 0 0.753236 -1.123329 -0.358838 10 1 0 1.273053 -2.033780 -0.144902 11 1 0 0.338610 -1.172383 -1.344017 12 6 0 1.734618 0.060381 -0.273276 13 1 0 2.768629 -0.083921 -0.507581 14 6 0 1.288616 1.284810 0.098777 15 1 0 1.970485 2.107258 0.158226 16 1 0 0.254605 1.429112 0.333082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504950 2.7155283 2.1506053 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5429863093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569595331 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0085 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18763 -10.18375 -10.18306 -10.18124 -10.17201 Alpha occ. eigenvalues -- -10.15637 -0.81810 -0.75176 -0.71111 -0.64390 Alpha occ. eigenvalues -- -0.57761 -0.53830 -0.48350 -0.46791 -0.42180 Alpha occ. eigenvalues -- -0.41404 -0.39653 -0.36967 -0.36118 -0.33635 Alpha occ. eigenvalues -- -0.31206 -0.25115 -0.23508 Alpha virt. eigenvalues -- 0.01631 0.02108 0.11162 0.11447 0.14272 Alpha virt. eigenvalues -- 0.15700 0.16758 0.17862 0.18469 0.19538 Alpha virt. eigenvalues -- 0.20819 0.22800 0.27156 0.28661 0.34045 Alpha virt. eigenvalues -- 0.35962 0.38140 0.47554 0.51167 0.53703 Alpha virt. eigenvalues -- 0.55136 0.56133 0.58461 0.60291 0.62525 Alpha virt. eigenvalues -- 0.63010 0.65290 0.67138 0.68788 0.69308 Alpha virt. eigenvalues -- 0.74611 0.76553 0.81021 0.84037 0.84406 Alpha virt. eigenvalues -- 0.86366 0.88560 0.88971 0.90684 0.91298 Alpha virt. eigenvalues -- 0.94331 0.95695 0.97622 1.04991 1.11290 Alpha virt. eigenvalues -- 1.14661 1.17187 1.21526 1.26821 1.30654 Alpha virt. eigenvalues -- 1.36756 1.43999 1.44657 1.49602 1.52700 Alpha virt. eigenvalues -- 1.56952 1.59556 1.70317 1.74668 1.80310 Alpha virt. eigenvalues -- 1.81241 1.84774 1.88652 1.90184 1.94679 Alpha virt. eigenvalues -- 1.98964 1.99160 1.99749 2.01174 2.07108 Alpha virt. eigenvalues -- 2.11982 2.14727 2.17472 2.18684 2.21918 Alpha virt. eigenvalues -- 2.25693 2.29706 2.32694 2.36138 2.40279 Alpha virt. eigenvalues -- 2.43917 2.45069 2.45362 2.49018 2.50618 Alpha virt. eigenvalues -- 2.55020 2.56631 2.59129 2.60930 2.64422 Alpha virt. eigenvalues -- 2.66634 2.71949 2.72402 2.79280 2.82943 Alpha virt. eigenvalues -- 2.85303 2.90715 2.92310 2.97064 3.01780 Alpha virt. eigenvalues -- 3.15010 3.29443 3.32909 3.35329 3.36271 Alpha virt. eigenvalues -- 3.48014 3.50086 3.53626 3.63118 3.69051 Alpha virt. eigenvalues -- 3.90291 4.20910 4.24197 4.38681 4.48687 Alpha virt. eigenvalues -- 4.62612 4.70197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921408 0.386619 0.379904 0.643805 -0.044699 -0.042441 2 H 0.386619 0.601677 -0.042947 -0.038023 0.005953 -0.011297 3 H 0.379904 -0.042947 0.600416 -0.028584 -0.008466 0.004877 4 C 0.643805 -0.038023 -0.028584 4.897701 0.391746 0.386567 5 H -0.044699 0.005953 -0.008466 0.391746 0.651326 -0.044204 6 C -0.042441 -0.011297 0.004877 0.386567 -0.044204 4.916389 7 H -0.009656 0.004552 0.000145 -0.035407 0.004165 0.381565 8 H 0.004678 0.000193 -0.000241 -0.032927 -0.004802 0.377769 9 C -0.007397 0.000365 -0.000047 -0.045703 0.004908 0.368366 10 H 0.000142 -0.000100 0.000007 0.005714 -0.000412 -0.034001 11 H 0.005914 0.000782 -0.000167 -0.005255 0.000026 -0.035810 12 C -0.000621 0.000048 -0.000051 -0.010107 0.003538 -0.044896 13 H -0.000009 -0.000003 0.000000 -0.000296 -0.000218 0.003961 14 C -0.001714 -0.000276 0.000298 -0.054071 -0.050551 -0.004084 15 H -0.000024 0.000004 -0.000002 0.001353 0.003652 0.000143 16 H 0.005487 -0.000183 0.000210 -0.019554 -0.038647 -0.006896 7 8 9 10 11 12 1 C -0.009656 0.004678 -0.007397 0.000142 0.005914 -0.000621 2 H 0.004552 0.000193 0.000365 -0.000100 0.000782 0.000048 3 H 0.000145 -0.000241 -0.000047 0.000007 -0.000167 -0.000051 4 C -0.035407 -0.032927 -0.045703 0.005714 -0.005255 -0.010107 5 H 0.004165 -0.004802 0.004908 -0.000412 0.000026 0.003538 6 C 0.381565 0.377769 0.368366 -0.034001 -0.035810 -0.044896 7 H 0.617477 -0.034895 -0.032687 -0.003185 -0.002972 0.005343 8 H -0.034895 0.618450 -0.042607 -0.004528 0.006596 -0.001262 9 C -0.032687 -0.042607 4.941840 0.368189 0.377519 0.380524 10 H -0.003185 -0.004528 0.368189 0.638974 -0.035813 -0.032595 11 H -0.002972 0.006596 0.377519 -0.035813 0.604267 -0.033807 12 C 0.005343 -0.001262 0.380524 -0.032595 -0.033807 4.809666 13 H -0.000195 0.000357 -0.048432 -0.004281 0.002239 0.377965 14 C 0.000120 0.002820 -0.050096 0.004526 -0.004930 0.678263 15 H 0.000003 -0.000141 0.006107 -0.000163 -0.000170 -0.029754 16 H 0.000114 0.001537 -0.022093 0.000518 0.000759 -0.044402 13 14 15 16 1 C -0.000009 -0.001714 -0.000024 0.005487 2 H -0.000003 -0.000276 0.000004 -0.000183 3 H 0.000000 0.000298 -0.000002 0.000210 4 C -0.000296 -0.054071 0.001353 -0.019554 5 H -0.000218 -0.050551 0.003652 -0.038647 6 C 0.003961 -0.004084 0.000143 -0.006896 7 H -0.000195 0.000120 0.000003 0.000114 8 H 0.000357 0.002820 -0.000141 0.001537 9 C -0.048432 -0.050096 0.006107 -0.022093 10 H -0.004281 0.004526 -0.000163 0.000518 11 H 0.002239 -0.004930 -0.000170 0.000759 12 C 0.377965 0.678263 -0.029754 -0.044402 13 H 0.635126 -0.045165 -0.010220 0.007220 14 C -0.045165 4.955820 0.370647 0.397084 15 H -0.010220 0.370647 0.627096 -0.047813 16 H 0.007220 0.397084 -0.047813 0.704548 Mulliken charges: 1 1 C -0.241397 2 H 0.092636 3 H 0.094649 4 C -0.056958 5 H 0.126684 6 C -0.216007 7 H 0.105513 8 H 0.109003 9 C -0.198755 10 H 0.097010 11 H 0.120823 12 C -0.057851 13 H 0.081949 14 C -0.198691 15 H 0.079282 16 H 0.062110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054113 4 C 0.069726 6 C -0.001490 9 C 0.019078 12 C 0.024098 14 C -0.057299 Electronic spatial extent (au): = 637.5210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0246 Y= -0.4335 Z= 0.1196 Tot= 0.4504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3774 YY= -36.0719 ZZ= -39.3986 XY= -0.6310 XZ= 0.5524 YZ= 0.9566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4281 YY= 1.8774 ZZ= -1.4493 XY= -0.6310 XZ= 0.5524 YZ= 0.9566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0178 YYY= 0.9086 ZZZ= 1.0373 XYY= -1.6356 XXY= -0.5549 XXZ= -5.1852 XZZ= -0.8139 YZZ= -1.9604 YYZ= 1.2910 XYZ= 0.1072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.0778 YYYY= -242.9651 ZZZZ= -103.8917 XXXY= -1.3463 XXXZ= 5.5240 YYYX= -0.7470 YYYZ= 1.6274 ZZZX= 0.3922 ZZZY= 1.5459 XXYY= -119.6629 XXZZ= -109.3219 YYZZ= -60.3768 XXYZ= -0.3514 YYXZ= 2.0589 ZZXY= -1.2228 N-N= 2.265429863093D+02 E-N=-9.953561809213D+02 KE= 2.325831290725D+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 0.014882430 -0.030054139 -0.018215871 2 1 0.001486592 0.010319994 0.006342028 3 1 -0.011317252 0.002830020 0.003065766 4 6 -0.004265275 0.072390876 -0.000835363 5 1 -0.013919119 0.025954697 -0.025655245 6 6 -0.025875550 -0.016361934 0.018720177 7 1 0.001991810 0.016291291 -0.003113606 8 1 0.008014580 -0.006722727 -0.013897816 9 6 -0.008508337 -0.032112382 -0.018243590 10 1 0.018140113 0.003769431 0.001956734 11 1 -0.003023579 0.010074253 0.015369124 12 6 -0.029684458 0.015876266 -0.015557324 13 1 0.009577081 -0.005931820 0.007122862 14 6 0.037528054 -0.015834093 0.021449716 15 1 -0.003464873 -0.012678562 0.001346450 16 1 0.008437782 -0.037811173 0.020145959 ------------------------------------------------------------------- Cartesian Forces: Max 0.072390876 RMS 0.019519738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.252065297 RMS 0.054109071 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.55843254D-01 EMin= 2.36824056D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.26094506 RMS(Int)= 0.01382002 Iteration 2 RMS(Cart)= 0.04191109 RMS(Int)= 0.00087981 Iteration 3 RMS(Cart)= 0.00083539 RMS(Int)= 0.00081447 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00081447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01143 0.00000 0.00637 0.00637 2.02838 R2 2.02201 0.01113 0.00000 0.00620 0.00620 2.02821 R3 2.56096 -0.01865 0.00000 -0.00845 -0.00845 2.55251 R4 2.02201 -0.00583 0.00000 -0.00325 -0.00325 2.01876 R5 2.91018 0.00202 0.00000 0.00128 0.00128 2.91146 R6 2.02201 0.01649 0.00000 0.00918 0.00918 2.03119 R7 2.02201 0.01718 0.00000 0.00957 0.00957 2.03158 R8 2.91018 0.06893 0.00000 0.04361 0.04361 2.95379 R9 2.02201 0.01827 0.00000 0.01018 0.01018 2.03218 R10 2.02201 0.01831 0.00000 0.01020 0.01020 2.03221 R11 2.91018 0.05194 0.00000 0.03286 0.03286 2.94304 R12 2.02201 0.01297 0.00000 0.00722 0.00722 2.02923 R13 2.56096 -0.03028 0.00000 -0.01372 -0.01372 2.54724 R14 2.02201 0.01319 0.00000 0.00735 0.00735 2.02936 R15 2.02201 -0.03810 0.00000 -0.02122 -0.02122 2.00079 A1 2.09440 -0.00590 0.00000 -0.00464 -0.00464 2.08975 A2 2.09440 0.00241 0.00000 0.00190 0.00190 2.09629 A3 2.09440 0.00349 0.00000 0.00274 0.00274 2.09714 A4 2.09440 -0.01464 0.00000 -0.01148 -0.01151 2.08288 A5 2.09440 0.00065 0.00000 0.00046 0.00043 2.09482 A6 2.09440 0.01399 0.00000 0.01103 0.01100 2.10540 A7 1.91063 -0.07181 0.00000 -0.05588 -0.05469 1.85595 A8 1.91063 -0.02786 0.00000 -0.01255 -0.01407 1.89656 A9 1.91063 0.16724 0.00000 0.11952 0.11964 2.03028 A10 1.91063 0.02119 0.00000 0.00931 0.00804 1.91868 A11 1.91063 -0.05559 0.00000 -0.04234 -0.04093 1.86970 A12 1.91063 -0.03317 0.00000 -0.01807 -0.01964 1.89099 A13 1.91063 -0.07373 0.00000 -0.05351 -0.05161 1.85903 A14 1.91063 -0.06047 0.00000 -0.03794 -0.03989 1.87074 A15 1.91063 0.25207 0.00000 0.18020 0.18081 2.09144 A16 1.91063 0.03127 0.00000 0.01338 0.01025 1.92088 A17 1.91063 -0.09487 0.00000 -0.07077 -0.06938 1.84126 A18 1.91063 -0.05426 0.00000 -0.03136 -0.03317 1.87746 A19 2.09440 -0.08863 0.00000 -0.06265 -0.06265 2.03174 A20 2.09440 0.17157 0.00000 0.12083 0.12083 2.21522 A21 2.09440 -0.08294 0.00000 -0.05818 -0.05819 2.03621 A22 2.09440 -0.01301 0.00000 -0.01023 -0.01024 2.08415 A23 2.09440 0.02645 0.00000 0.02079 0.02079 2.11518 A24 2.09440 -0.01344 0.00000 -0.01056 -0.01057 2.08382 D1 -3.14159 0.00519 0.00000 0.00576 0.00570 -3.13589 D2 0.00000 -0.00716 0.00000 -0.00785 -0.00779 -0.00779 D3 0.00000 0.00637 0.00000 0.00701 0.00696 0.00696 D4 3.14159 -0.00598 0.00000 -0.00659 -0.00654 3.13505 D5 -0.52360 -0.01326 0.00000 -0.01147 -0.01066 -0.53426 D6 -2.61799 0.02183 0.00000 0.01903 0.01911 -2.59888 D7 1.57080 -0.02290 0.00000 -0.02435 -0.02512 1.54567 D8 2.61799 -0.02560 0.00000 -0.02507 -0.02434 2.59365 D9 0.52360 0.00948 0.00000 0.00543 0.00544 0.52904 D10 -1.57080 -0.03524 0.00000 -0.03795 -0.03880 -1.60960 D11 3.14159 0.05046 0.00000 0.05052 0.05027 -3.09133 D12 -1.04720 0.00657 0.00000 0.01091 0.01161 -1.03559 D13 1.04720 0.05745 0.00000 0.05963 0.06034 1.10754 D14 -1.04720 0.03089 0.00000 0.02935 0.02833 -1.01886 D15 1.04720 -0.01300 0.00000 -0.01026 -0.01033 1.03687 D16 3.14159 0.03787 0.00000 0.03845 0.03841 -3.10318 D17 1.04720 0.00248 0.00000 0.00376 0.00312 1.05031 D18 3.14159 -0.04141 0.00000 -0.03585 -0.03555 3.10605 D19 -1.04720 0.00946 0.00000 0.01287 0.01319 -1.03401 D20 2.61799 -0.01672 0.00000 -0.01789 -0.01902 2.59897 D21 -0.52360 -0.02136 0.00000 -0.02301 -0.02413 -0.54773 D22 0.52360 -0.02268 0.00000 -0.01936 -0.01789 0.50571 D23 -2.61799 -0.02733 0.00000 -0.02448 -0.02300 -2.64100 D24 -1.57080 0.03034 0.00000 0.02679 0.02644 -1.54436 D25 1.57080 0.02570 0.00000 0.02167 0.02133 1.59213 D26 3.14159 0.00289 0.00000 0.00317 0.00317 -3.13842 D27 0.00000 -0.00479 0.00000 -0.00498 -0.00498 -0.00498 D28 0.00000 -0.00175 0.00000 -0.00195 -0.00195 -0.00195 D29 3.14159 -0.00944 0.00000 -0.01010 -0.01010 3.13149 Item Value Threshold Converged? Maximum Force 0.252065 0.000450 NO RMS Force 0.054109 0.000300 NO Maximum Displacement 1.095481 0.001800 NO RMS Displacement 0.296127 0.001200 NO Predicted change in Energy=-1.338817D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.940786 5.213919 0.568015 2 1 0 -4.410303 5.977235 1.104726 3 1 0 -6.013587 5.230318 0.540456 4 6 0 -4.260502 4.236063 -0.068756 5 1 0 -4.800688 3.485497 -0.603615 6 6 0 -2.720288 4.220352 -0.034433 7 1 0 -2.408826 5.247001 0.031169 8 1 0 -2.360171 3.785866 -0.949474 9 6 0 -2.061302 3.462010 1.163009 10 1 0 -0.998871 3.592905 1.060243 11 1 0 -2.405432 3.933882 2.066000 12 6 0 -2.278090 1.928012 1.322098 13 1 0 -1.474958 1.376419 1.773566 14 6 0 -3.367389 1.222147 0.958610 15 1 0 -3.389582 0.161960 1.128164 16 1 0 -4.204606 1.695195 0.515565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073370 0.000000 3 H 1.073280 1.856558 0.000000 4 C 1.350728 2.105037 2.105467 0.000000 5 H 2.092794 3.046242 2.413385 1.068282 0.000000 6 C 2.506139 2.690812 3.492327 1.540676 2.278606 7 H 2.588459 2.385723 3.640598 2.112033 3.037573 8 H 3.316878 3.636602 4.201641 2.142335 2.483136 9 C 3.422665 3.442028 4.374362 2.636832 3.259716 10 H 4.290533 4.162316 5.300819 3.510915 4.151358 11 H 3.210993 3.019743 4.126356 2.844254 3.614574 12 C 4.296020 4.581462 5.046795 3.345375 3.535200 13 H 5.309588 5.498282 6.080481 4.396699 4.599965 14 C 4.308409 4.870306 4.821064 3.307087 3.101233 15 H 5.314347 5.904223 5.737513 4.334678 4.004519 16 H 3.595293 4.327273 3.971162 2.607789 2.193868 6 7 8 9 10 6 C 0.000000 7 H 1.074859 0.000000 8 H 1.075064 1.760382 0.000000 9 C 1.563078 2.141968 2.157960 0.000000 10 H 2.134311 2.404787 2.435022 1.075385 0.000000 11 H 2.143132 2.421741 3.019443 1.075397 1.762448 12 C 2.700100 3.563606 2.935712 1.557389 2.115854 13 H 3.592723 4.346201 3.742190 2.250837 2.376614 14 C 3.223989 4.240099 3.350810 2.600890 3.352715 15 H 4.274357 5.293668 4.302205 3.557510 4.182283 16 H 2.980287 4.009338 3.149474 2.852117 3.764931 11 12 13 14 15 11 H 0.000000 12 C 2.143156 0.000000 13 H 2.737136 1.073823 0.000000 14 C 3.083047 1.347940 2.066215 0.000000 15 H 4.009424 2.095701 2.357380 1.073889 0.000000 16 H 3.263831 2.101467 3.022442 1.058771 1.841290 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 -2.371682 0.492561 -0.502419 2 1 0 -2.625157 -0.384121 -1.067489 3 1 0 -2.921814 1.401472 -0.654623 4 6 0 -1.363381 0.451915 0.395435 5 1 0 -1.124958 1.330180 0.954928 6 6 0 -0.581339 -0.856782 0.617703 7 1 0 -1.272711 -1.657900 0.429191 8 1 0 -0.250988 -0.890757 1.640189 9 6 0 0.656823 -1.090077 -0.307359 10 1 0 1.048233 -2.059518 -0.055499 11 1 0 0.300249 -1.088477 -1.321919 12 6 0 1.872155 -0.118925 -0.234630 13 1 0 2.835671 -0.542860 -0.446793 14 6 0 1.841476 1.195938 0.060559 15 1 0 2.758271 1.754997 0.073882 16 1 0 0.928896 1.689208 0.272401 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0349687 2.1333800 1.7847488 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2101810017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 0.003734 0.006567 0.050720 Ang= 5.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.612673304 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0100 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 0.009973141 -0.025573354 -0.017237932 2 1 0.001198231 0.008578577 0.005134566 3 1 -0.008802550 0.003546917 0.002631423 4 6 0.013594177 0.030271122 0.022944152 5 1 -0.003953921 -0.010613923 -0.007454008 6 6 -0.024579572 -0.022355118 0.011458234 7 1 0.007698606 0.011311346 -0.001351584 8 1 0.006994125 -0.002586980 -0.012602063 9 6 -0.014399192 -0.027063391 -0.013767463 10 1 0.013675574 0.006423009 0.003521009 11 1 0.000643026 0.007299693 0.014057612 12 6 -0.023731743 0.014556424 -0.016463198 13 1 0.010496362 -0.001445199 0.005643038 14 6 0.030748699 0.011360571 0.011137223 15 1 -0.003400462 -0.008285710 0.000359087 16 1 -0.016154501 0.004576016 -0.008010095 ------------------------------------------------------------------- Cartesian Forces: Max 0.030748699 RMS 0.013795832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020914600 RMS 0.006965854 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= -4.31D-02 DEPred=-1.34D-01 R= 3.22D-01 Trust test= 3.22D-01 RLast= 3.26D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.01204 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03425 Eigenvalues --- 0.03874 0.05294 0.05415 0.09694 0.10227 Eigenvalues --- 0.13095 0.13428 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.21967 0.22046 Eigenvalues --- 0.22183 0.28110 0.28484 0.28519 0.36874 Eigenvalues --- 0.36952 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53691 Eigenvalues --- 0.53918 1.42878 RFO step: Lambda=-8.62540300D-03 EMin= 2.36818993D-03 Quartic linear search produced a step of -0.09635. Iteration 1 RMS(Cart)= 0.04563573 RMS(Int)= 0.00150395 Iteration 2 RMS(Cart)= 0.00174997 RMS(Int)= 0.00008674 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00008671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00926 -0.00061 0.02351 0.02290 2.05128 R2 2.02821 0.00879 -0.00060 0.02235 0.02175 2.04995 R3 2.55251 -0.01539 0.00081 -0.02765 -0.02684 2.52567 R4 2.01876 0.01319 0.00031 0.03047 0.03079 2.04955 R5 2.91146 -0.01208 -0.00012 -0.03684 -0.03696 2.87449 R6 2.03119 0.01295 -0.00088 0.03296 0.03207 2.06326 R7 2.03158 0.01411 -0.00092 0.03580 0.03488 2.06646 R8 2.95379 -0.00720 -0.00420 -0.01249 -0.01670 2.93709 R9 2.03218 0.01396 -0.00098 0.03558 0.03460 2.06678 R10 2.03221 0.01480 -0.00098 0.03759 0.03661 2.06881 R11 2.94304 -0.02091 -0.00317 -0.05704 -0.06020 2.88284 R12 2.02923 0.01097 -0.00070 0.02777 0.02707 2.05630 R13 2.54724 -0.01399 0.00132 -0.02676 -0.02544 2.52180 R14 2.02936 0.00831 -0.00071 0.02149 0.02079 2.05014 R15 2.00079 0.01817 0.00204 0.03789 0.03993 2.04072 A1 2.08975 -0.00564 0.00045 -0.03085 -0.03040 2.05935 A2 2.09629 0.00229 -0.00018 0.01256 0.01238 2.10867 A3 2.09714 0.00334 -0.00026 0.01829 0.01802 2.11516 A4 2.08288 -0.00285 0.00111 -0.00839 -0.00731 2.07557 A5 2.09482 0.01205 -0.00004 0.04773 0.04766 2.14248 A6 2.10540 -0.00920 -0.00106 -0.03917 -0.04027 2.06513 A7 1.85595 0.00228 0.00527 0.01154 0.01670 1.87265 A8 1.89656 0.00215 0.00136 0.00782 0.00933 1.90589 A9 2.03028 -0.00266 -0.01153 0.01593 0.00437 2.03465 A10 1.91868 -0.00245 -0.00077 -0.02143 -0.02220 1.89648 A11 1.86970 -0.00042 0.00394 -0.01071 -0.00700 1.86270 A12 1.89099 0.00092 0.00189 -0.00554 -0.00357 1.88742 A13 1.85903 0.00250 0.00497 0.00559 0.01043 1.86946 A14 1.87074 0.00415 0.00384 0.00630 0.01035 1.88110 A15 2.09144 -0.00920 -0.01742 0.00234 -0.01510 2.07634 A16 1.92088 -0.00466 -0.00099 -0.03307 -0.03374 1.88715 A17 1.84126 0.00401 0.00668 0.01503 0.02163 1.86288 A18 1.87746 0.00285 0.00320 -0.00079 0.00263 1.88009 A19 2.03174 -0.00660 0.00604 -0.04480 -0.03876 1.99298 A20 2.21522 0.00336 -0.01164 0.03629 0.02465 2.23987 A21 2.03621 0.00323 0.00561 0.00848 0.01408 2.05029 A22 2.08415 0.00186 0.00099 0.00853 0.00952 2.09367 A23 2.11518 0.00305 -0.00200 0.01931 0.01731 2.13249 A24 2.08382 -0.00492 0.00102 -0.02784 -0.02682 2.05700 D1 -3.13589 0.00055 -0.00055 0.00664 0.00600 -3.12989 D2 -0.00779 0.00050 0.00075 0.02125 0.02209 0.01430 D3 0.00696 0.00042 -0.00067 0.00267 0.00191 0.00886 D4 3.13505 0.00037 0.00063 0.01728 0.01800 -3.13013 D5 -0.53426 0.00032 0.00103 0.04408 0.04506 -0.48920 D6 -2.59888 0.00085 -0.00184 0.05897 0.05720 -2.54168 D7 1.54567 -0.00018 0.00242 0.04863 0.05120 1.59687 D8 2.59365 0.00032 0.00235 0.05914 0.06132 2.65497 D9 0.52904 0.00086 -0.00052 0.07403 0.07346 0.60250 D10 -1.60960 -0.00018 0.00374 0.06369 0.06746 -1.54214 D11 -3.09133 0.00198 -0.00484 0.02529 0.02047 -3.07086 D12 -1.03559 -0.00009 -0.00112 -0.00708 -0.00825 -1.04384 D13 1.10754 0.00068 -0.00581 -0.00088 -0.00676 1.10078 D14 -1.01886 0.00292 -0.00273 0.04210 0.03942 -0.97945 D15 1.03687 0.00085 0.00100 0.00973 0.01070 1.04757 D16 -3.10318 0.00162 -0.00370 0.01594 0.01219 -3.09099 D17 1.05031 0.00029 -0.00030 0.00803 0.00783 1.05814 D18 3.10605 -0.00178 0.00342 -0.02434 -0.02089 3.08515 D19 -1.03401 -0.00101 -0.00127 -0.01813 -0.01940 -1.05341 D20 2.59897 0.00022 0.00183 0.04927 0.05116 2.65013 D21 -0.54773 -0.00005 0.00233 0.04319 0.04563 -0.50210 D22 0.50571 -0.00041 0.00172 0.02800 0.02956 0.53527 D23 -2.64100 -0.00068 0.00222 0.02192 0.02403 -2.61697 D24 -1.54436 0.00159 -0.00255 0.05896 0.05643 -1.48793 D25 1.59213 0.00132 -0.00206 0.05288 0.05089 1.64302 D26 -3.13842 0.00050 -0.00031 0.01176 0.01150 -3.12693 D27 -0.00498 0.00032 0.00048 0.01158 0.01210 0.00712 D28 -0.00195 0.00021 0.00019 0.00553 0.00568 0.00372 D29 3.13149 0.00002 0.00097 0.00535 0.00628 3.13777 Item Value Threshold Converged? Maximum Force 0.020915 0.000450 NO RMS Force 0.006966 0.000300 NO Maximum Displacement 0.170245 0.001800 NO RMS Displacement 0.045687 0.001200 NO Predicted change in Energy=-4.725208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951429 5.218396 0.555114 2 1 0 -4.452281 6.047387 1.046957 3 1 0 -6.036140 5.211351 0.544138 4 6 0 -4.247034 4.239589 -0.021139 5 1 0 -4.777269 3.431688 -0.513525 6 6 0 -2.726299 4.206216 -0.014360 7 1 0 -2.379196 5.239883 0.041736 8 1 0 -2.372018 3.768555 -0.951767 9 6 0 -2.052731 3.443822 1.160686 10 1 0 -0.972566 3.578520 1.054559 11 1 0 -2.365755 3.923636 2.093591 12 6 0 -2.296404 1.944807 1.304983 13 1 0 -1.483871 1.405428 1.787608 14 6 0 -3.365279 1.239976 0.928750 15 1 0 -3.401085 0.171142 1.111215 16 1 0 -4.216023 1.698387 0.446795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085488 0.000000 3 H 1.084789 1.860214 0.000000 4 C 1.336526 2.109760 2.112998 0.000000 5 H 2.089174 3.063104 2.422934 1.084573 0.000000 6 C 2.509983 2.737758 3.503893 1.521116 2.248452 7 H 2.623053 2.441355 3.691404 2.119755 3.054282 8 H 3.320556 3.676338 4.212503 2.145606 2.467948 9 C 3.452286 3.542502 4.401345 2.616280 3.197848 10 H 4.332435 4.266588 5.344759 3.509456 4.117792 11 H 3.275519 3.155843 4.186973 2.848003 3.585313 12 C 4.281103 4.641718 5.023427 3.290833 3.416501 13 H 5.299219 5.559478 6.062542 4.351908 4.499712 14 C 4.299221 4.930187 4.801379 3.267638 2.979509 15 H 5.309198 5.969874 5.715662 4.306985 3.894204 16 H 3.597641 4.396568 3.957678 2.584112 2.059501 6 7 8 9 10 6 C 0.000000 7 H 1.091831 0.000000 8 H 1.093523 1.775360 0.000000 9 C 1.554243 2.141136 2.160984 0.000000 10 H 2.147596 2.400946 2.453553 1.093693 0.000000 11 H 2.157151 2.437785 3.049311 1.094769 1.771912 12 C 2.653195 3.529897 2.902533 1.525531 2.117612 13 H 3.554592 4.307286 3.725231 2.207188 2.349707 14 C 3.177472 4.214073 3.304032 2.575561 3.348089 15 H 4.243121 5.280168 4.272734 3.539907 4.184632 16 H 2.953159 4.010013 3.105145 2.869846 3.797933 11 12 13 14 15 11 H 0.000000 12 C 2.131309 0.000000 13 H 2.685650 1.088148 0.000000 14 C 3.091591 1.334478 2.074779 0.000000 15 H 4.014746 2.098512 2.378377 1.084888 0.000000 16 H 3.329740 2.117108 3.057492 1.079901 1.854199 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 -2.389393 0.483125 -0.473131 2 1 0 -2.723556 -0.403666 -1.002491 3 1 0 -2.928663 1.409399 -0.640382 4 6 0 -1.346537 0.430294 0.361113 5 1 0 -1.045693 1.332493 0.882484 6 6 0 -0.556231 -0.845170 0.610920 7 1 0 -1.234859 -1.684748 0.447620 8 1 0 -0.221812 -0.862953 1.651900 9 6 0 0.680606 -1.086279 -0.298899 10 1 0 1.084693 -2.068777 -0.038945 11 1 0 0.330558 -1.125378 -1.335459 12 6 0 1.844989 -0.102488 -0.238794 13 1 0 2.810392 -0.538509 -0.487684 14 6 0 1.815998 1.196844 0.064073 15 1 0 2.732989 1.776474 0.052262 16 1 0 0.899366 1.707706 0.319008 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1281304 2.1579890 1.7982921 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0767847128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.90D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001770 -0.002668 -0.003560 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.618613265 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0103 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 0.000949554 -0.005700224 -0.004160837 2 1 -0.001234466 0.001922334 0.001020016 3 1 -0.000653830 0.001772227 0.001049754 4 6 0.005700347 0.007134301 0.006683443 5 1 -0.000115161 -0.001534434 -0.001628332 6 6 -0.007793789 -0.007819545 0.002186251 7 1 0.003007174 0.001628680 -0.002009868 8 1 0.001569015 0.001205960 -0.002267813 9 6 -0.006787263 -0.009127084 -0.004202855 10 1 0.001758595 0.003255097 0.002570567 11 1 0.002867369 0.002087600 0.003073532 12 6 -0.001458851 0.006411128 -0.004190211 13 1 0.001202316 -0.000039449 0.001799357 14 6 0.005488013 0.001038999 0.001598502 15 1 -0.001912594 -0.000771052 -0.000692072 16 1 -0.002586432 -0.001464538 -0.000829434 ------------------------------------------------------------------- Cartesian Forces: Max 0.009127084 RMS 0.003677116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005420284 RMS 0.001767413 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.94D-03 DEPred=-4.73D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 5.0454D-01 7.6995D-01 Trust test= 1.26D+00 RLast= 2.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00238 0.00243 0.01227 0.01249 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03421 Eigenvalues --- 0.03771 0.05264 0.05311 0.09739 0.10167 Eigenvalues --- 0.13140 0.13384 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16120 0.20653 0.22025 Eigenvalues --- 0.22205 0.27363 0.28355 0.28567 0.36713 Eigenvalues --- 0.37166 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39437 0.53877 Eigenvalues --- 0.54739 1.27188 RFO step: Lambda=-2.32349903D-03 EMin= 2.27269402D-03 Quartic linear search produced a step of 0.35022. Iteration 1 RMS(Cart)= 0.16737152 RMS(Int)= 0.00881646 Iteration 2 RMS(Cart)= 0.01201685 RMS(Int)= 0.00006413 Iteration 3 RMS(Cart)= 0.00005362 RMS(Int)= 0.00004622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05128 0.00136 0.00802 -0.00345 0.00457 2.05585 R2 2.04995 0.00063 0.00762 -0.00567 0.00194 2.05190 R3 2.52567 -0.00187 -0.00940 0.00504 -0.00436 2.52131 R4 2.04955 0.00194 0.01078 -0.00265 0.00813 2.05767 R5 2.87449 -0.00458 -0.01294 -0.00949 -0.02243 2.85206 R6 2.06326 0.00240 0.01123 -0.00312 0.00811 2.07138 R7 2.06646 0.00197 0.01222 -0.00562 0.00660 2.07306 R8 2.93709 -0.00196 -0.00585 -0.01044 -0.01629 2.92080 R9 2.06678 0.00189 0.01212 -0.00590 0.00622 2.07300 R10 2.06881 0.00271 0.01282 -0.00359 0.00923 2.07804 R11 2.88284 -0.00542 -0.02108 -0.01067 -0.03175 2.85109 R12 2.05630 0.00172 0.00948 -0.00366 0.00582 2.06212 R13 2.52180 -0.00018 -0.00891 0.00941 0.00050 2.52230 R14 2.05014 0.00071 0.00728 -0.00525 0.00203 2.05217 R15 2.04072 0.00179 0.01398 -0.00375 0.01024 2.05096 A1 2.05935 -0.00285 -0.01065 -0.01240 -0.02305 2.03630 A2 2.10867 0.00145 0.00433 0.00750 0.01183 2.12050 A3 2.11516 0.00139 0.00631 0.00490 0.01120 2.12637 A4 2.07557 -0.00130 -0.00256 -0.00079 -0.00348 2.07209 A5 2.14248 0.00453 0.01669 0.01159 0.02815 2.17063 A6 2.06513 -0.00323 -0.01410 -0.01072 -0.02495 2.04019 A7 1.87265 0.00030 0.00585 0.00948 0.01534 1.88799 A8 1.90589 0.00095 0.00327 0.01372 0.01702 1.92292 A9 2.03465 -0.00015 0.00153 -0.01809 -0.01650 2.01814 A10 1.89648 -0.00157 -0.00777 -0.02368 -0.03152 1.86496 A11 1.86270 -0.00022 -0.00245 0.00530 0.00288 1.86558 A12 1.88742 0.00051 -0.00125 0.01135 0.01013 1.89756 A13 1.86946 -0.00014 0.00365 0.00199 0.00575 1.87521 A14 1.88110 0.00047 0.00363 0.01254 0.01626 1.89736 A15 2.07634 0.00046 -0.00529 -0.01628 -0.02146 2.05489 A16 1.88715 -0.00225 -0.01182 -0.03508 -0.04689 1.84026 A17 1.86288 0.00023 0.00757 0.01051 0.01814 1.88102 A18 1.88009 0.00088 0.00092 0.02223 0.02322 1.90331 A19 1.99298 -0.00255 -0.01358 0.00700 -0.00659 1.98639 A20 2.23987 0.00356 0.00863 -0.00818 0.00044 2.24031 A21 2.05029 -0.00101 0.00493 0.00111 0.00603 2.05632 A22 2.09367 0.00110 0.00333 0.00817 0.01150 2.10517 A23 2.13249 0.00201 0.00606 0.00639 0.01245 2.14494 A24 2.05700 -0.00312 -0.00939 -0.01455 -0.02394 2.03306 D1 -3.12989 0.00035 0.00210 0.01623 0.01839 -3.11150 D2 0.01430 -0.00019 0.00774 -0.01824 -0.01056 0.00373 D3 0.00886 0.00027 0.00067 0.01331 0.01404 0.02291 D4 -3.13013 -0.00026 0.00631 -0.02115 -0.01491 3.13814 D5 -0.48920 0.00003 0.01578 0.05550 0.07127 -0.41793 D6 -2.54168 0.00122 0.02003 0.07099 0.09095 -2.45072 D7 1.59687 -0.00013 0.01793 0.05786 0.07575 1.67262 D8 2.65497 -0.00050 0.02148 0.02122 0.04276 2.69774 D9 0.60250 0.00069 0.02573 0.03670 0.06245 0.66495 D10 -1.54214 -0.00067 0.02363 0.02358 0.04724 -1.49490 D11 -3.07086 0.00232 0.00717 0.16718 0.17435 -2.89651 D12 -1.04384 -0.00013 -0.00289 0.13366 0.13077 -0.91308 D13 1.10078 0.00181 -0.00237 0.16275 0.16036 1.26114 D14 -0.97945 0.00244 0.01381 0.17188 0.18569 -0.79376 D15 1.04757 -0.00001 0.00375 0.13836 0.14210 1.18967 D16 -3.09099 0.00193 0.00427 0.16745 0.17170 -2.91929 D17 1.05814 0.00075 0.00274 0.15272 0.15549 1.21362 D18 3.08515 -0.00170 -0.00732 0.11920 0.11190 -3.08613 D19 -1.05341 0.00024 -0.00680 0.14829 0.14150 -0.91191 D20 2.65013 0.00011 0.01792 0.13031 0.14818 2.79832 D21 -0.50210 -0.00009 0.01598 0.12246 0.13845 -0.36366 D22 0.53527 -0.00021 0.01035 0.13012 0.14050 0.67577 D23 -2.61697 -0.00041 0.00842 0.12228 0.13076 -2.48621 D24 -1.48793 0.00186 0.01976 0.15460 0.17432 -1.31361 D25 1.64302 0.00165 0.01782 0.14676 0.16458 1.80760 D26 -3.12693 0.00015 0.00403 0.00216 0.00622 -3.12071 D27 0.00712 0.00002 0.00424 0.00300 0.00727 0.01439 D28 0.00372 -0.00006 0.00199 -0.00588 -0.00392 -0.00020 D29 3.13777 -0.00019 0.00220 -0.00503 -0.00287 3.13490 Item Value Threshold Converged? Maximum Force 0.005420 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.523109 0.001800 NO RMS Displacement 0.167388 0.001200 NO Predicted change in Energy=-1.978218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.929959 5.345002 0.551676 2 1 0 -4.386972 6.225686 0.887987 3 1 0 -6.013685 5.393091 0.598840 4 6 0 -4.292621 4.264618 0.097021 5 1 0 -4.881565 3.418992 -0.254700 6 6 0 -2.791694 4.137646 0.002563 7 1 0 -2.366446 5.146077 -0.058437 8 1 0 -2.513407 3.618580 -0.922947 9 6 0 -2.104178 3.431643 1.193289 10 1 0 -1.028418 3.632844 1.118249 11 1 0 -2.428299 3.916262 2.125667 12 6 0 -2.285609 1.939653 1.324865 13 1 0 -1.532593 1.457760 1.950582 14 6 0 -3.242327 1.171951 0.798690 15 1 0 -3.262942 0.103534 0.992021 16 1 0 -4.034666 1.565444 0.169977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087908 0.000000 3 H 1.085817 1.850139 0.000000 4 C 1.334219 2.116676 2.118333 0.000000 5 H 2.088565 3.070487 2.430493 1.088874 0.000000 6 C 2.516230 2.772869 3.508976 1.509247 2.224907 7 H 2.642614 2.478670 3.714213 2.123979 3.057314 8 H 3.315836 3.686018 4.209117 2.150186 2.468717 9 C 3.472412 3.620916 4.414169 2.585523 3.132206 10 H 4.298199 4.249205 5.312357 3.478084 4.096031 11 H 3.282841 3.271344 4.167399 2.777130 3.454264 12 C 4.380275 4.793399 5.133410 3.307742 3.379713 13 H 5.348803 5.657713 6.115082 4.351080 4.463779 14 C 4.508157 5.182512 5.053552 3.340665 2.974210 15 H 5.517774 6.225352 5.974997 4.379027 3.894420 16 H 3.902859 4.728373 4.330280 2.712453 2.081641 6 7 8 9 10 6 C 0.000000 7 H 1.096125 0.000000 8 H 1.097015 1.761312 0.000000 9 C 1.545622 2.138898 2.163531 0.000000 10 H 2.146794 2.337687 2.524258 1.096984 0.000000 11 H 2.165326 2.507305 3.064295 1.099654 1.747822 12 C 2.614532 3.493023 2.814843 1.508729 2.118989 13 H 3.544278 4.281957 3.726702 2.190073 2.382848 14 C 3.103584 4.158787 3.079180 2.560723 3.325584 15 H 4.180330 5.228231 4.072401 3.529809 4.179122 16 H 2.861683 3.956774 2.779223 2.873439 3.769734 11 12 13 14 15 11 H 0.000000 12 C 2.137434 0.000000 13 H 2.622437 1.091227 0.000000 14 C 3.155115 1.334742 2.081282 0.000000 15 H 4.064317 2.106489 2.397264 1.085963 0.000000 16 H 3.454197 2.129084 3.072869 1.085319 1.846210 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 -2.495119 0.390885 -0.440346 2 1 0 -2.908784 -0.575872 -0.719284 3 1 0 -3.062796 1.267763 -0.736698 4 6 0 -1.351108 0.489734 0.239073 5 1 0 -0.992843 1.479011 0.519473 6 6 0 -0.519295 -0.688757 0.682999 7 1 0 -1.175605 -1.563995 0.751602 8 1 0 -0.118929 -0.511789 1.688897 9 6 0 0.647364 -1.074691 -0.254503 10 1 0 0.994419 -2.071146 0.045504 11 1 0 0.254852 -1.196216 -1.274505 12 6 0 1.847724 -0.161554 -0.294271 13 1 0 2.748535 -0.634950 -0.688242 14 6 0 1.924626 1.121634 0.064964 15 1 0 2.857250 1.668971 -0.034788 16 1 0 1.078739 1.674722 0.460548 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6540286 2.0515886 1.7600536 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0717891368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.63D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 0.041312 -0.008614 0.006815 Ang= 4.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.621034598 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0102 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 0.000448939 -0.001025451 -0.000814491 2 1 -0.000148846 0.000115962 0.000208436 3 1 0.000014905 0.000004673 0.000308922 4 6 -0.000230771 0.001431250 -0.001628857 5 1 -0.000695964 0.000411087 0.001386166 6 6 -0.000629526 0.001575329 0.001521616 7 1 0.000101527 0.000259215 -0.000597564 8 1 -0.000416550 -0.000209340 -0.000014170 9 6 -0.000451466 -0.001516146 -0.002640940 10 1 0.001083155 -0.000023298 0.000403356 11 1 0.000264673 -0.000240899 0.000303701 12 6 -0.001176904 -0.000121523 0.001387440 13 1 -0.000820643 -0.000353411 0.000569650 14 6 0.001969224 0.000699035 0.000075602 15 1 -0.000229993 -0.000068441 -0.000584213 16 1 0.000918238 -0.000938041 0.000115345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640940 RMS 0.000880996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003407163 RMS 0.000880175 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 Update second derivatives using D2CorX and points 3 4 DE= -2.42D-03 DEPred=-1.98D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 8.4853D-01 1.8704D+00 Trust test= 1.22D+00 RLast= 6.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00238 0.00287 0.01249 0.01356 Eigenvalues --- 0.02676 0.02681 0.02685 0.02690 0.03469 Eigenvalues --- 0.03813 0.05249 0.06015 0.09676 0.10106 Eigenvalues --- 0.13100 0.13306 0.15529 0.16000 0.16000 Eigenvalues --- 0.16026 0.16072 0.16702 0.21501 0.22004 Eigenvalues --- 0.22971 0.28318 0.28529 0.29726 0.36673 Eigenvalues --- 0.37174 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37397 0.40576 0.53916 Eigenvalues --- 0.54724 1.27163 RFO step: Lambda=-2.48981813D-03 EMin= 7.77734161D-04 Quartic linear search produced a step of 0.71383. Iteration 1 RMS(Cart)= 0.21945233 RMS(Int)= 0.04690216 Iteration 2 RMS(Cart)= 0.08087644 RMS(Int)= 0.00342631 Iteration 3 RMS(Cart)= 0.00495129 RMS(Int)= 0.00007840 Iteration 4 RMS(Cart)= 0.00001274 RMS(Int)= 0.00007800 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 0.00008 0.00326 0.00292 0.00619 2.06204 R2 2.05190 0.00000 0.00139 0.00210 0.00348 2.05538 R3 2.52131 -0.00099 -0.00311 -0.00520 -0.00831 2.51300 R4 2.05767 -0.00039 0.00580 0.00232 0.00812 2.06580 R5 2.85206 0.00066 -0.01601 -0.00392 -0.01994 2.83213 R6 2.07138 0.00031 0.00579 0.00503 0.01082 2.08220 R7 2.07306 0.00001 0.00471 0.00400 0.00871 2.08177 R8 2.92080 0.00158 -0.01163 0.00344 -0.00819 2.91261 R9 2.07300 0.00103 0.00444 0.00717 0.01161 2.08460 R10 2.07804 0.00007 0.00659 0.00484 0.01143 2.08947 R11 2.85109 0.00083 -0.02266 -0.00576 -0.02843 2.82266 R12 2.06212 -0.00008 0.00415 0.00295 0.00710 2.06922 R13 2.52230 -0.00157 0.00036 -0.00572 -0.00536 2.51693 R14 2.05217 -0.00003 0.00145 0.00198 0.00343 2.05560 R15 2.05096 -0.00108 0.00731 0.00059 0.00790 2.05886 A1 2.03630 -0.00024 -0.01646 -0.00784 -0.02432 2.01198 A2 2.12050 0.00023 0.00845 0.00461 0.01304 2.13354 A3 2.12637 0.00001 0.00800 0.00331 0.01129 2.13766 A4 2.07209 -0.00098 -0.00249 -0.00806 -0.01076 2.06133 A5 2.17063 -0.00031 0.02009 0.00701 0.02689 2.19751 A6 2.04019 0.00129 -0.01781 0.00217 -0.01585 2.02433 A7 1.88799 -0.00082 0.01095 -0.00185 0.00913 1.89712 A8 1.92292 0.00013 0.01215 0.00141 0.01359 1.93651 A9 2.01814 0.00058 -0.01178 0.00151 -0.01021 2.00794 A10 1.86496 0.00000 -0.02250 -0.00503 -0.02754 1.83743 A11 1.86558 0.00049 0.00206 0.00713 0.00925 1.87484 A12 1.89756 -0.00040 0.00723 -0.00355 0.00374 1.90130 A13 1.87521 0.00038 0.00411 0.01393 0.01801 1.89321 A14 1.89736 -0.00163 0.01161 -0.01167 -0.00001 1.89735 A15 2.05489 0.00341 -0.01532 0.01614 0.00077 2.05566 A16 1.84026 0.00021 -0.03347 -0.01146 -0.04484 1.79542 A17 1.88102 -0.00198 0.01295 -0.00471 0.00811 1.88913 A18 1.90331 -0.00066 0.01658 -0.00482 0.01180 1.91511 A19 1.98639 -0.00019 -0.00470 -0.00434 -0.00923 1.97715 A20 2.24031 0.00157 0.00031 0.01199 0.01212 2.25242 A21 2.05632 -0.00137 0.00430 -0.00693 -0.00282 2.05350 A22 2.10517 0.00037 0.00821 0.00549 0.01353 2.11870 A23 2.14494 0.00033 0.00889 0.00576 0.01448 2.15942 A24 2.03306 -0.00070 -0.01709 -0.01106 -0.02833 2.00473 D1 -3.11150 -0.00041 0.01313 -0.02933 -0.01616 -3.12765 D2 0.00373 0.00015 -0.00754 0.02251 0.01492 0.01865 D3 0.02291 -0.00003 0.01003 -0.01527 -0.00520 0.01771 D4 3.13814 0.00053 -0.01065 0.03657 0.02587 -3.11917 D5 -0.41793 -0.00026 0.05087 0.04845 0.09932 -0.31861 D6 -2.45072 0.00015 0.06493 0.05477 0.11964 -2.33108 D7 1.67262 0.00013 0.05407 0.05724 0.11127 1.78389 D8 2.69774 0.00026 0.03053 0.09928 0.12987 2.82760 D9 0.66495 0.00067 0.04458 0.10560 0.15019 0.81513 D10 -1.49490 0.00065 0.03372 0.10807 0.14182 -1.35308 D11 -2.89651 0.00092 0.12446 0.07187 0.19638 -2.70012 D12 -0.91308 0.00055 0.09334 0.05986 0.15318 -0.75989 D13 1.26114 0.00086 0.11447 0.05557 0.17000 1.43114 D14 -0.79376 0.00059 0.13255 0.07571 0.20832 -0.58544 D15 1.18967 0.00022 0.10144 0.06369 0.16512 1.35479 D16 -2.91929 0.00053 0.12256 0.05941 0.18193 -2.73736 D17 1.21362 0.00064 0.11099 0.07176 0.18281 1.39643 D18 -3.08613 0.00027 0.07988 0.05975 0.13961 -2.94652 D19 -0.91191 0.00058 0.10100 0.05547 0.15642 -0.75549 D20 2.79832 0.00128 0.10578 0.22487 0.33064 3.12896 D21 -0.36366 0.00180 0.09883 0.26845 0.36725 0.00360 D22 0.67577 0.00000 0.10029 0.19890 0.29921 0.97497 D23 -2.48621 0.00052 0.09334 0.24248 0.33582 -2.15039 D24 -1.31361 0.00112 0.12443 0.21722 0.34167 -0.97194 D25 1.80760 0.00164 0.11748 0.26080 0.37828 2.18588 D26 -3.12071 -0.00059 0.00444 -0.03460 -0.03018 3.13230 D27 0.01439 0.00022 0.00519 0.00048 0.00565 0.02004 D28 -0.00020 -0.00004 -0.00280 0.01052 0.00774 0.00754 D29 3.13490 0.00077 -0.00205 0.04560 0.04357 -3.10472 Item Value Threshold Converged? Maximum Force 0.003407 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.899283 0.001800 NO RMS Displacement 0.283290 0.001200 NO Predicted change in Energy=-2.934863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.892798 5.537574 0.541426 2 1 0 -4.282400 6.438555 0.620958 3 1 0 -5.956633 5.680301 0.717174 4 6 0 -4.369637 4.349283 0.253873 5 1 0 -5.045786 3.493673 0.177832 6 6 0 -2.916936 4.060597 0.024931 7 1 0 -2.398594 5.008156 -0.193082 8 1 0 -2.775621 3.439050 -0.873559 9 6 0 -2.188468 3.398398 1.210847 10 1 0 -1.114559 3.640659 1.140737 11 1 0 -2.495135 3.906381 2.143843 12 6 0 -2.324514 1.919854 1.373622 13 1 0 -1.768137 1.525743 2.230427 14 6 0 -3.000089 1.051589 0.622832 15 1 0 -3.007288 -0.011433 0.853472 16 1 0 -3.558786 1.330402 -0.269992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091182 0.000000 3 H 1.087660 1.840452 0.000000 4 C 1.329820 2.123069 2.122455 0.000000 5 H 2.081619 3.074321 2.429377 1.093173 0.000000 6 C 2.520369 2.806141 3.513175 1.498697 2.208344 7 H 2.653458 2.501485 3.733629 2.125769 3.072273 8 H 3.299761 3.674370 4.203864 2.154184 2.502409 9 C 3.512492 3.738325 4.432817 2.564660 3.039813 10 H 4.269958 4.258357 5.271169 3.447347 4.050102 11 H 3.313204 3.453318 4.142963 2.698500 3.246743 12 C 4.514038 4.981816 5.269173 3.367268 3.363353 13 H 5.358267 5.748708 6.090467 4.318211 4.339226 14 C 4.869603 5.537484 5.493180 3.589787 3.216625 15 H 5.868901 6.578930 6.411946 4.607749 4.110685 16 H 4.487570 5.235518 5.064168 3.169472 2.662979 6 7 8 9 10 6 C 0.000000 7 H 1.101851 0.000000 8 H 1.101624 1.751369 0.000000 9 C 1.541288 2.146274 2.165906 0.000000 10 H 2.161002 2.301709 2.618618 1.103125 0.000000 11 H 2.165983 2.585430 3.066232 1.105699 1.727083 12 C 2.598598 3.463764 2.749777 1.493686 2.116459 13 H 3.550977 4.289298 3.782922 2.173260 2.467278 14 C 3.068962 4.084352 2.826577 2.551863 3.244492 15 H 4.156449 5.163531 3.865505 3.524930 4.123435 16 H 2.820092 3.857180 2.328956 2.889164 3.647148 11 12 13 14 15 11 H 0.000000 12 C 2.137438 0.000000 13 H 2.490675 1.094986 0.000000 14 C 3.273879 1.331904 2.080118 0.000000 15 H 4.156515 2.113434 2.407158 1.087779 0.000000 16 H 3.686952 2.138305 3.081668 1.089502 1.834895 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 -2.645303 0.282161 -0.368584 2 1 0 -3.119608 -0.690256 -0.226743 3 1 0 -3.253255 1.025328 -0.879564 4 6 0 -1.409348 0.536640 0.051032 5 1 0 -1.005315 1.538794 -0.114716 6 6 0 -0.496437 -0.434327 0.736532 7 1 0 -1.099309 -1.268317 1.130336 8 1 0 -0.024369 0.024896 1.619618 9 6 0 0.601587 -1.041203 -0.158797 10 1 0 0.897143 -2.016655 0.263135 11 1 0 0.153470 -1.318874 -1.130734 12 6 0 1.838887 -0.235802 -0.385772 13 1 0 2.573717 -0.741065 -1.021168 14 6 0 2.154111 0.969209 0.085982 15 1 0 3.104018 1.441327 -0.154938 16 1 0 1.512523 1.544750 0.752415 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6354811 1.8597856 1.6752003 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0203966225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997735 0.064967 -0.010259 0.014101 Ang= 7.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.622326928 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0102 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 -0.000094297 0.007859164 0.001408605 2 1 0.000365098 -0.002211954 -0.000489466 3 1 0.000769832 -0.001917921 -0.000705537 4 6 -0.006449131 -0.009211030 -0.001909602 5 1 0.001123293 0.001019160 0.001804313 6 6 0.008586080 0.007140592 -0.005403392 7 1 -0.002218501 -0.001879841 0.001316218 8 1 -0.001873505 0.000883552 0.002050885 9 6 0.002572926 0.009337238 0.002501467 10 1 -0.000895117 -0.002520241 -0.001895631 11 1 -0.001055795 -0.003376746 -0.002614756 12 6 0.002101312 -0.006115345 0.006748262 13 1 -0.002364087 -0.000013676 -0.001208251 14 6 -0.001929701 -0.002537108 -0.004931557 15 1 0.000978349 0.001480238 0.000814210 16 1 0.000383244 0.002063918 0.002514231 ------------------------------------------------------------------- Cartesian Forces: Max 0.009337238 RMS 0.003695729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005574005 RMS 0.001874967 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.29D-03 DEPred=-2.93D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00286 0.00389 0.01258 0.01358 Eigenvalues --- 0.02674 0.02682 0.02687 0.02821 0.03383 Eigenvalues --- 0.03749 0.05220 0.06046 0.09629 0.10144 Eigenvalues --- 0.13077 0.13407 0.15761 0.16000 0.16002 Eigenvalues --- 0.16041 0.16093 0.16592 0.21494 0.21994 Eigenvalues --- 0.23021 0.28313 0.28600 0.30396 0.36732 Eigenvalues --- 0.37162 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37388 0.41052 0.54041 Eigenvalues --- 0.54709 1.27618 RFO step: Lambda=-8.60461185D-04 EMin= 2.03842449D-03 Quartic linear search produced a step of -0.23575. Iteration 1 RMS(Cart)= 0.05906423 RMS(Int)= 0.00135318 Iteration 2 RMS(Cart)= 0.00184472 RMS(Int)= 0.00004675 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00004673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06204 -0.00166 -0.00146 -0.00081 -0.00227 2.05977 R2 2.05538 -0.00112 -0.00082 -0.00025 -0.00107 2.05431 R3 2.51300 0.00297 0.00196 0.00126 0.00322 2.51622 R4 2.06580 -0.00162 -0.00191 -0.00106 -0.00298 2.06282 R5 2.83213 0.00331 0.00470 0.00363 0.00833 2.84045 R6 2.08220 -0.00292 -0.00255 -0.00197 -0.00452 2.07768 R7 2.08177 -0.00241 -0.00205 -0.00110 -0.00315 2.07862 R8 2.91261 0.00210 0.00193 0.00818 0.01011 2.92272 R9 2.08460 -0.00130 -0.00274 0.00120 -0.00154 2.08307 R10 2.08947 -0.00347 -0.00269 -0.00258 -0.00527 2.08419 R11 2.82266 0.00557 0.00670 0.01119 0.01790 2.84055 R12 2.06922 -0.00214 -0.00167 -0.00130 -0.00298 2.06625 R13 2.51693 0.00054 0.00126 -0.00181 -0.00055 2.51639 R14 2.05560 -0.00128 -0.00081 -0.00045 -0.00126 2.05434 R15 2.05886 -0.00173 -0.00186 -0.00283 -0.00469 2.05417 A1 2.01198 0.00236 0.00573 0.00477 0.01050 2.02248 A2 2.13354 -0.00091 -0.00307 -0.00125 -0.00433 2.12921 A3 2.13766 -0.00146 -0.00266 -0.00351 -0.00617 2.13149 A4 2.06133 0.00181 0.00254 0.00268 0.00525 2.06658 A5 2.19751 -0.00383 -0.00634 -0.00611 -0.01242 2.18509 A6 2.02433 0.00202 0.00374 0.00342 0.00718 2.03152 A7 1.89712 0.00112 -0.00215 0.00137 -0.00083 1.89630 A8 1.93651 -0.00063 -0.00320 -0.01106 -0.01427 1.92224 A9 2.00794 -0.00308 0.00241 0.00385 0.00623 2.01417 A10 1.83743 0.00023 0.00649 0.00123 0.00772 1.84514 A11 1.87484 0.00180 -0.00218 0.00751 0.00531 1.88014 A12 1.90130 0.00092 -0.00088 -0.00244 -0.00333 1.89797 A13 1.89321 0.00059 -0.00424 -0.00288 -0.00705 1.88616 A14 1.89735 0.00098 0.00000 0.00095 0.00100 1.89835 A15 2.05566 -0.00156 -0.00018 0.01593 0.01581 2.07147 A16 1.79542 0.00132 0.01057 0.00617 0.01668 1.81210 A17 1.88913 0.00026 -0.00191 -0.00980 -0.01166 1.87747 A18 1.91511 -0.00118 -0.00278 -0.01148 -0.01429 1.90082 A19 1.97715 0.00363 0.00218 0.00110 0.00318 1.98034 A20 2.25242 -0.00516 -0.00286 0.00271 -0.00024 2.25218 A21 2.05350 0.00153 0.00066 -0.00351 -0.00294 2.05056 A22 2.11870 -0.00036 -0.00319 -0.00087 -0.00422 2.11448 A23 2.15942 -0.00228 -0.00341 -0.00357 -0.00714 2.15228 A24 2.00473 0.00266 0.00668 0.00514 0.01166 2.01639 D1 -3.12765 -0.00018 0.00381 -0.00012 0.00369 -3.12397 D2 0.01865 0.00024 -0.00352 0.00336 -0.00016 0.01849 D3 0.01771 -0.00042 0.00123 -0.00593 -0.00470 0.01301 D4 -3.11917 0.00000 -0.00610 -0.00244 -0.00855 -3.12772 D5 -0.31861 0.00028 -0.02342 0.12241 0.09900 -0.21961 D6 -2.33108 -0.00031 -0.02820 0.12627 0.09806 -2.23302 D7 1.78389 0.00138 -0.02623 0.13569 0.10945 1.89334 D8 2.82760 0.00069 -0.03062 0.12583 0.09522 2.92283 D9 0.81513 0.00010 -0.03541 0.12969 0.09429 0.90942 D10 -1.35308 0.00179 -0.03343 0.13911 0.10567 -1.24741 D11 -2.70012 -0.00252 -0.04630 0.00019 -0.04613 -2.74625 D12 -0.75989 -0.00022 -0.03611 0.00642 -0.02972 -0.78961 D13 1.43114 -0.00221 -0.04008 0.00404 -0.03603 1.39511 D14 -0.58544 -0.00176 -0.04911 0.00997 -0.03914 -0.62458 D15 1.35479 0.00055 -0.03893 0.01620 -0.02273 1.33206 D16 -2.73736 -0.00145 -0.04289 0.01382 -0.02904 -2.76640 D17 1.39643 -0.00011 -0.04310 0.01405 -0.02906 1.36737 D18 -2.94652 0.00219 -0.03291 0.02028 -0.01265 -2.95917 D19 -0.75549 0.00019 -0.03688 0.01789 -0.01896 -0.77445 D20 3.12896 0.00045 -0.07795 0.06072 -0.01720 3.11176 D21 0.00360 0.00015 -0.08658 0.03708 -0.04950 -0.04591 D22 0.97497 0.00059 -0.07054 0.06111 -0.00937 0.96560 D23 -2.15039 0.00029 -0.07917 0.03747 -0.04167 -2.19206 D24 -0.97194 -0.00051 -0.08055 0.06463 -0.01596 -0.98791 D25 2.18588 -0.00081 -0.08918 0.04099 -0.04826 2.13762 D26 3.13230 0.00002 0.00711 0.00925 0.01634 -3.13455 D27 0.02004 -0.00101 -0.00133 -0.02164 -0.02299 -0.00295 D28 0.00754 -0.00030 -0.00182 -0.01531 -0.01711 -0.00957 D29 -3.10472 -0.00133 -0.01027 -0.04619 -0.05644 3.12203 Item Value Threshold Converged? Maximum Force 0.005574 0.000450 NO RMS Force 0.001875 0.000300 NO Maximum Displacement 0.202559 0.001800 NO RMS Displacement 0.059156 0.001200 NO Predicted change in Energy=-6.396816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.915126 5.539602 0.494187 2 1 0 -4.321410 6.453485 0.513768 3 1 0 -5.982269 5.663396 0.660486 4 6 0 -4.366422 4.346382 0.274841 5 1 0 -5.018604 3.471352 0.251127 6 6 0 -2.901204 4.093966 0.054073 7 1 0 -2.401011 5.057218 -0.121316 8 1 0 -2.752065 3.508968 -0.865405 9 6 0 -2.167039 3.387130 1.217464 10 1 0 -1.092685 3.619740 1.135342 11 1 0 -2.467534 3.861214 2.166860 12 6 0 -2.299339 1.896070 1.354265 13 1 0 -1.722871 1.482329 2.186161 14 6 0 -3.020085 1.047451 0.623806 15 1 0 -3.026610 -0.017464 0.842259 16 1 0 -3.641106 1.357942 -0.212577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.087095 1.845052 0.000000 4 C 1.331526 2.121084 2.119954 0.000000 5 H 2.085053 3.073789 2.429256 1.091596 0.000000 6 C 2.517825 2.792067 3.510528 1.503103 2.215821 7 H 2.632929 2.457810 3.715384 2.127222 3.083096 8 H 3.263556 3.610422 4.171824 2.146526 2.526907 9 C 3.564863 3.813009 4.477454 2.577982 3.012030 10 H 4.325275 4.340638 5.320719 3.462056 4.026996 11 H 3.406689 3.590187 4.227338 2.724133 3.214030 12 C 4.566991 5.056209 5.313949 3.382606 3.330590 13 H 5.432746 5.853349 6.160477 4.341003 4.308413 14 C 4.877233 5.561543 5.484781 3.580132 3.163584 15 H 5.879510 6.607390 6.406335 4.600023 4.060703 16 H 4.428196 5.191816 4.977973 3.113589 2.564960 6 7 8 9 10 6 C 0.000000 7 H 1.099459 0.000000 8 H 1.099957 1.753279 0.000000 9 C 1.546639 2.153200 2.166897 0.000000 10 H 2.159809 2.314573 2.601692 1.102311 0.000000 11 H 2.169357 2.582751 3.065888 1.102908 1.735670 12 C 2.623641 3.490063 2.780888 1.503156 2.115416 13 H 3.571402 4.308614 3.805071 2.182642 2.463713 14 C 3.101610 4.125130 2.889403 2.560120 3.254722 15 H 4.188177 5.203101 3.927750 3.531416 4.129797 16 H 2.846820 3.902667 2.417331 2.887125 3.664297 11 12 13 14 15 11 H 0.000000 12 C 2.133165 0.000000 13 H 2.492788 1.093411 0.000000 14 C 3.256316 1.331615 2.076737 0.000000 15 H 4.136579 2.110139 2.398997 1.087110 0.000000 16 H 3.647652 2.131881 3.073929 1.087018 1.839029 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 -2.666092 0.310053 -0.340093 2 1 0 -3.164680 -0.645084 -0.175207 3 1 0 -3.261637 1.078426 -0.826615 4 6 0 -1.406744 0.522766 0.036414 5 1 0 -0.970490 1.507273 -0.142498 6 6 0 -0.516788 -0.492478 0.697153 7 1 0 -1.133296 -1.344102 1.018811 8 1 0 -0.083169 -0.074092 1.617390 9 6 0 0.627208 -1.045749 -0.184468 10 1 0 0.932006 -2.022957 0.224497 11 1 0 0.220871 -1.291754 -1.179846 12 6 0 1.870210 -0.218238 -0.356660 13 1 0 2.634016 -0.702547 -0.971146 14 6 0 2.140959 0.996949 0.115797 15 1 0 3.089867 1.483719 -0.095001 16 1 0 1.443992 1.571298 0.720751 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6155524 1.8488388 1.6497663 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4561199624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.47D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.015106 0.002766 -0.002552 Ang= -1.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623079831 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0103 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 -0.000321982 0.004247944 0.000210420 2 1 0.000173479 -0.001477996 0.000121195 3 1 0.000554104 -0.000978230 -0.000434266 4 6 -0.002448517 -0.005353696 -0.000261109 5 1 0.000888015 0.000422265 0.001493910 6 6 0.004331657 0.002229936 -0.002525571 7 1 -0.001306770 -0.001261149 0.001019508 8 1 -0.000647355 0.000020257 0.000789252 9 6 0.001834477 0.004779903 0.000934137 10 1 -0.000983988 -0.001255530 -0.000958116 11 1 -0.000402777 -0.001557594 -0.001520775 12 6 -0.000367105 -0.001283166 0.004879766 13 1 -0.000306074 0.000423287 -0.001268130 14 6 -0.002528254 -0.001192397 -0.002532158 15 1 0.000637022 0.000929272 0.000110019 16 1 0.000894067 0.001306894 -0.000058085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005353696 RMS 0.001916130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005858789 RMS 0.001561451 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.53D-04 DEPred=-6.40D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.4270D+00 8.6491D-01 Trust test= 1.18D+00 RLast= 2.88D-01 DXMaxT set to 8.65D-01 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00290 0.00410 0.01278 0.01432 Eigenvalues --- 0.02639 0.02674 0.02682 0.03084 0.03285 Eigenvalues --- 0.03906 0.05190 0.05664 0.09617 0.10178 Eigenvalues --- 0.13099 0.13195 0.14696 0.15984 0.16002 Eigenvalues --- 0.16008 0.16154 0.16364 0.20775 0.21862 Eigenvalues --- 0.22013 0.28110 0.28552 0.29146 0.36548 Eigenvalues --- 0.37082 0.37174 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37365 0.39276 0.53849 Eigenvalues --- 0.54646 1.27717 RFO step: Lambda=-3.77745571D-04 EMin= 1.88602881D-03 Quartic linear search produced a step of 0.33633. Iteration 1 RMS(Cart)= 0.04790365 RMS(Int)= 0.00116220 Iteration 2 RMS(Cart)= 0.00176645 RMS(Int)= 0.00003149 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00003147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 -0.00114 -0.00076 -0.00261 -0.00337 2.05640 R2 2.05431 -0.00072 -0.00036 -0.00117 -0.00153 2.05278 R3 2.51622 0.00142 0.00108 0.00213 0.00322 2.51944 R4 2.06282 -0.00090 -0.00100 -0.00268 -0.00369 2.05913 R5 2.84045 0.00077 0.00280 0.00218 0.00498 2.84544 R6 2.07768 -0.00186 -0.00152 -0.00456 -0.00608 2.07160 R7 2.07862 -0.00076 -0.00106 -0.00044 -0.00150 2.07712 R8 2.92272 -0.00187 0.00340 -0.00319 0.00021 2.92293 R9 2.08307 -0.00115 -0.00052 -0.00238 -0.00289 2.08017 R10 2.08419 -0.00187 -0.00177 -0.00418 -0.00596 2.07824 R11 2.84055 0.00007 0.00602 0.00307 0.00909 2.84964 R12 2.06625 -0.00129 -0.00100 -0.00278 -0.00379 2.06246 R13 2.51639 0.00123 -0.00018 0.00153 0.00135 2.51774 R14 2.05434 -0.00089 -0.00042 -0.00161 -0.00203 2.05231 R15 2.05417 -0.00009 -0.00158 -0.00171 -0.00329 2.05088 A1 2.02248 0.00127 0.00353 0.00820 0.01173 2.03421 A2 2.12921 -0.00061 -0.00146 -0.00424 -0.00570 2.12351 A3 2.13149 -0.00066 -0.00208 -0.00395 -0.00603 2.12546 A4 2.06658 0.00107 0.00176 0.00444 0.00620 2.07277 A5 2.18509 -0.00173 -0.00418 -0.00835 -0.01254 2.17255 A6 2.03152 0.00066 0.00242 0.00392 0.00633 2.03784 A7 1.89630 0.00144 -0.00028 -0.00433 -0.00462 1.89168 A8 1.92224 0.00066 -0.00480 -0.00029 -0.00509 1.91715 A9 2.01417 -0.00425 0.00210 -0.00345 -0.00137 2.01280 A10 1.84514 -0.00009 0.00260 0.00658 0.00916 1.85430 A11 1.88014 0.00167 0.00179 0.00091 0.00268 1.88282 A12 1.89797 0.00092 -0.00112 0.00151 0.00037 1.89834 A13 1.88616 0.00186 -0.00237 -0.00131 -0.00370 1.88247 A14 1.89835 0.00176 0.00034 0.00590 0.00625 1.90461 A15 2.07147 -0.00586 0.00532 -0.00490 0.00042 2.07189 A16 1.81210 0.00002 0.00561 0.00969 0.01528 1.82738 A17 1.87747 0.00188 -0.00392 -0.00575 -0.00969 1.86777 A18 1.90082 0.00106 -0.00480 -0.00172 -0.00653 1.89429 A19 1.98034 0.00268 0.00107 0.00200 0.00295 1.98329 A20 2.25218 -0.00537 -0.00008 -0.00782 -0.00802 2.24416 A21 2.05056 0.00269 -0.00099 0.00626 0.00516 2.05572 A22 2.11448 0.00015 -0.00142 -0.00144 -0.00294 2.11154 A23 2.15228 -0.00159 -0.00240 -0.00704 -0.00952 2.14276 A24 2.01639 0.00144 0.00392 0.00866 0.01250 2.02888 D1 -3.12397 -0.00046 0.00124 -0.01036 -0.00912 -3.13308 D2 0.01849 -0.00008 -0.00005 -0.01624 -0.01630 0.00220 D3 0.01301 -0.00040 -0.00158 -0.00752 -0.00910 0.00391 D4 -3.12772 -0.00002 -0.00287 -0.01340 -0.01628 3.13919 D5 -0.21961 0.00051 0.03330 0.05321 0.08650 -0.13311 D6 -2.23302 -0.00056 0.03298 0.04794 0.08093 -2.15209 D7 1.89334 0.00088 0.03681 0.04877 0.08557 1.97891 D8 2.92283 0.00089 0.03203 0.04743 0.07946 3.00228 D9 0.90942 -0.00019 0.03171 0.04216 0.07388 0.98330 D10 -1.24741 0.00125 0.03554 0.04299 0.07853 -1.16888 D11 -2.74625 -0.00168 -0.01552 0.01209 -0.00343 -2.74968 D12 -0.78961 0.00013 -0.00999 0.02562 0.01562 -0.77399 D13 1.39511 -0.00150 -0.01212 0.02465 0.01254 1.40765 D14 -0.62458 -0.00139 -0.01316 0.00488 -0.00828 -0.63286 D15 1.33206 0.00042 -0.00764 0.01841 0.01076 1.34283 D16 -2.76640 -0.00121 -0.00977 0.01744 0.00768 -2.75872 D17 1.36737 -0.00018 -0.00977 0.01380 0.00403 1.37140 D18 -2.95917 0.00163 -0.00425 0.02733 0.02308 -2.93609 D19 -0.77445 0.00000 -0.00638 0.02636 0.01999 -0.75445 D20 3.11176 0.00035 -0.00579 -0.02464 -0.03039 3.08136 D21 -0.04591 0.00086 -0.01665 0.00909 -0.00755 -0.05346 D22 0.96560 0.00050 -0.00315 -0.01435 -0.01748 0.94812 D23 -2.19206 0.00102 -0.01402 0.01938 0.00536 -2.18670 D24 -0.98791 -0.00095 -0.00537 -0.02191 -0.02728 -1.01519 D25 2.13762 -0.00044 -0.01623 0.01182 -0.00444 2.13317 D26 -3.13455 -0.00053 0.00550 -0.02698 -0.02150 3.12714 D27 -0.00295 0.00022 -0.00773 -0.00376 -0.01151 -0.01446 D28 -0.00957 0.00000 -0.00575 0.00786 0.00213 -0.00744 D29 3.12203 0.00074 -0.01898 0.03108 0.01212 3.13415 Item Value Threshold Converged? Maximum Force 0.005859 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.212711 0.001800 NO RMS Displacement 0.047777 0.001200 NO Predicted change in Energy=-2.449047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.920010 5.558132 0.452531 2 1 0 -4.319857 6.464506 0.402698 3 1 0 -5.985663 5.689814 0.617032 4 6 0 -4.375087 4.349312 0.313556 5 1 0 -5.021797 3.473767 0.363689 6 6 0 -2.909025 4.096846 0.080800 7 1 0 -2.414747 5.060647 -0.088094 8 1 0 -2.772420 3.515384 -0.841913 9 6 0 -2.169746 3.379858 1.234847 10 1 0 -1.097284 3.610522 1.143555 11 1 0 -2.471757 3.830741 2.191382 12 6 0 -2.290392 1.881298 1.352003 13 1 0 -1.689359 1.455594 2.157425 14 6 0 -3.013972 1.045346 0.608554 15 1 0 -2.999141 -0.024441 0.795119 16 1 0 -3.645126 1.381455 -0.207840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088200 0.000000 3 H 1.086286 1.849593 0.000000 4 C 1.333229 2.117792 2.117309 0.000000 5 H 2.088740 3.072257 2.429833 1.089645 0.000000 6 C 2.513484 2.774865 3.505822 1.505740 2.220824 7 H 2.610768 2.416845 3.693845 2.123736 3.085289 8 H 3.234277 3.555409 4.145069 2.144548 2.552431 9 C 3.594558 3.851039 4.503200 2.579176 2.983610 10 H 4.345565 4.367960 5.338252 3.461027 4.003586 11 H 3.464308 3.681247 4.275777 2.723567 3.157625 12 C 4.609018 5.101539 5.357238 3.393438 3.312596 13 H 5.493141 5.923495 6.225726 4.357362 4.289016 14 C 4.901282 5.578083 5.513810 3.585506 3.160466 15 H 5.913733 6.633605 6.450097 4.610299 4.063832 16 H 4.416566 5.163858 4.971970 3.100463 2.568976 6 7 8 9 10 6 C 0.000000 7 H 1.096243 0.000000 8 H 1.099162 1.756135 0.000000 9 C 1.546748 2.152963 2.166683 0.000000 10 H 2.156007 2.314203 2.599464 1.100779 0.000000 11 H 2.171767 2.590739 3.064429 1.099757 1.742301 12 C 2.628178 3.492507 2.777743 1.507967 2.111202 13 H 3.574378 4.308707 3.796286 2.187400 2.454018 14 C 3.098579 4.119106 2.874594 2.560255 3.246544 15 H 4.183705 5.194200 3.906615 3.531361 4.117211 16 H 2.828163 3.881318 2.391092 2.872579 3.645066 11 12 13 14 15 11 H 0.000000 12 C 2.130206 0.000000 13 H 2.500925 1.091408 0.000000 14 C 3.249272 1.332328 2.078919 0.000000 15 H 4.134020 2.108148 2.400398 1.086035 0.000000 16 H 3.623819 2.125619 3.070017 1.085276 1.843846 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 -2.691254 0.306443 -0.304587 2 1 0 -3.188910 -0.631154 -0.064943 3 1 0 -3.294556 1.064752 -0.795515 4 6 0 -1.408659 0.514386 -0.005906 5 1 0 -0.960027 1.474233 -0.260365 6 6 0 -0.518295 -0.490816 0.675325 7 1 0 -1.135313 -1.338703 0.994894 8 1 0 -0.096383 -0.054872 1.591895 9 6 0 0.637832 -1.044470 -0.190277 10 1 0 0.943975 -2.012654 0.234707 11 1 0 0.253591 -1.288143 -1.191500 12 6 0 1.887935 -0.215501 -0.345251 13 1 0 2.671687 -0.709375 -0.922305 14 6 0 2.140758 1.003419 0.129528 15 1 0 3.098188 1.484689 -0.047040 16 1 0 1.417839 1.570464 0.707173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7525065 1.8334157 1.6338805 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3187998053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001499 0.000580 -0.001426 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623367912 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0103 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 -0.000303769 0.000080851 -0.000036264 2 1 -0.000050175 -0.000210990 0.000009697 3 1 0.000213098 -0.000006691 0.000087877 4 6 -0.000154153 -0.001513153 -0.000370122 5 1 0.000309779 -0.000430552 0.001035438 6 6 0.000750280 -0.000388294 -0.000013525 7 1 -0.000168707 -0.000025242 0.000084291 8 1 0.000114671 0.000034309 0.000212368 9 6 0.001512247 0.000688051 -0.000450832 10 1 -0.000349655 -0.000265925 0.000106459 11 1 -0.000015374 0.000247992 -0.000270749 12 6 -0.000777404 0.000621966 0.001317071 13 1 -0.000178305 0.000157755 0.000008654 14 6 -0.000517758 0.000199291 -0.000728148 15 1 -0.000248385 0.000248780 -0.000080429 16 1 -0.000136390 0.000561854 -0.000911784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513153 RMS 0.000521077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006751824 RMS 0.001413961 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.88D-04 DEPred=-2.45D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.4546D+00 6.4370D-01 Trust test= 1.18D+00 RLast= 2.15D-01 DXMaxT set to 8.65D-01 ITU= 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00307 0.00434 0.01320 0.01438 Eigenvalues --- 0.02647 0.02678 0.02729 0.03086 0.03477 Eigenvalues --- 0.03961 0.05124 0.05390 0.09537 0.10140 Eigenvalues --- 0.13086 0.13717 0.13949 0.15972 0.16005 Eigenvalues --- 0.16012 0.16153 0.16341 0.20666 0.21988 Eigenvalues --- 0.22069 0.27636 0.28524 0.28900 0.36759 Eigenvalues --- 0.36988 0.37182 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37244 0.37365 0.39086 0.53885 Eigenvalues --- 0.54896 1.20462 RFO step: Lambda=-2.54107060D-04 EMin= 1.57547742D-03 Quartic linear search produced a step of 0.24820. Iteration 1 RMS(Cart)= 0.03899456 RMS(Int)= 0.00074679 Iteration 2 RMS(Cart)= 0.00102644 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 -0.00021 -0.00084 0.00018 -0.00065 2.05575 R2 2.05278 -0.00020 -0.00038 0.00058 0.00020 2.05298 R3 2.51944 -0.00006 0.00080 -0.00098 -0.00018 2.51926 R4 2.05913 0.00021 -0.00091 0.00017 -0.00074 2.05839 R5 2.84544 -0.00025 0.00124 -0.00090 0.00033 2.84577 R6 2.07160 -0.00011 -0.00151 0.00038 -0.00112 2.07047 R7 2.07712 -0.00018 -0.00037 0.00149 0.00112 2.07823 R8 2.92293 -0.00223 0.00005 -0.00013 -0.00008 2.92285 R9 2.08017 -0.00040 -0.00072 0.00098 0.00026 2.08044 R10 2.07824 -0.00013 -0.00148 0.00056 -0.00092 2.07732 R11 2.84964 -0.00166 0.00226 0.00142 0.00367 2.85332 R12 2.06246 -0.00015 -0.00094 0.00046 -0.00048 2.06198 R13 2.51774 0.00081 0.00033 -0.00074 -0.00040 2.51733 R14 2.05231 -0.00026 -0.00050 0.00039 -0.00011 2.05220 R15 2.05088 0.00094 -0.00082 -0.00061 -0.00142 2.04945 A1 2.03421 0.00004 0.00291 0.00114 0.00405 2.03826 A2 2.12351 -0.00011 -0.00142 -0.00112 -0.00254 2.12097 A3 2.12546 0.00008 -0.00150 -0.00001 -0.00151 2.12395 A4 2.07277 0.00014 0.00154 0.00080 0.00233 2.07510 A5 2.17255 0.00044 -0.00311 0.00070 -0.00242 2.17013 A6 2.03784 -0.00057 0.00157 -0.00146 0.00011 2.03795 A7 1.89168 0.00163 -0.00115 -0.00082 -0.00197 1.88971 A8 1.91715 0.00095 -0.00126 -0.00304 -0.00431 1.91284 A9 2.01280 -0.00416 -0.00034 0.00313 0.00279 2.01559 A10 1.85430 -0.00048 0.00227 -0.00004 0.00223 1.85653 A11 1.88282 0.00158 0.00067 0.00376 0.00442 1.88725 A12 1.89834 0.00075 0.00009 -0.00307 -0.00298 1.89536 A13 1.88247 0.00237 -0.00092 0.00312 0.00220 1.88467 A14 1.90461 0.00140 0.00155 -0.00283 -0.00127 1.90333 A15 2.07189 -0.00675 0.00010 0.00451 0.00461 2.07649 A16 1.82738 -0.00080 0.00379 -0.00004 0.00374 1.83111 A17 1.86777 0.00236 -0.00241 -0.00266 -0.00508 1.86269 A18 1.89429 0.00205 -0.00162 -0.00249 -0.00412 1.89018 A19 1.98329 0.00192 0.00073 -0.00393 -0.00323 1.98005 A20 2.24416 -0.00402 -0.00199 0.00397 0.00195 2.24611 A21 2.05572 0.00210 0.00128 0.00005 0.00130 2.05702 A22 2.11154 0.00048 -0.00073 0.00052 -0.00022 2.11132 A23 2.14276 -0.00058 -0.00236 -0.00105 -0.00342 2.13934 A24 2.02888 0.00010 0.00310 0.00053 0.00362 2.03250 D1 -3.13308 -0.00024 -0.00226 -0.00670 -0.00896 3.14114 D2 0.00220 0.00022 -0.00404 0.00083 -0.00321 -0.00101 D3 0.00391 -0.00013 -0.00226 -0.00375 -0.00601 -0.00210 D4 3.13919 0.00033 -0.00404 0.00378 -0.00026 3.13893 D5 -0.13311 0.00022 0.02147 0.05121 0.07269 -0.06042 D6 -2.15209 -0.00064 0.02009 0.05337 0.07345 -2.07864 D7 1.97891 0.00069 0.02124 0.05757 0.07881 2.05772 D8 3.00228 0.00067 0.01972 0.05861 0.07833 3.08062 D9 0.98330 -0.00018 0.01834 0.06076 0.07910 1.06240 D10 -1.16888 0.00115 0.01949 0.06497 0.08445 -1.08443 D11 -2.74968 -0.00122 -0.00085 -0.03265 -0.03351 -2.78319 D12 -0.77399 -0.00024 0.00388 -0.03251 -0.02863 -0.80263 D13 1.40765 -0.00155 0.00311 -0.03494 -0.03183 1.37581 D14 -0.63286 -0.00070 -0.00206 -0.02881 -0.03086 -0.66372 D15 1.34283 0.00028 0.00267 -0.02866 -0.02599 1.31684 D16 -2.75872 -0.00103 0.00191 -0.03109 -0.02919 -2.78791 D17 1.37140 -0.00005 0.00100 -0.02846 -0.02746 1.34395 D18 -2.93609 0.00093 0.00573 -0.02831 -0.02258 -2.95868 D19 -0.75445 -0.00038 0.00496 -0.03074 -0.02578 -0.78024 D20 3.08136 0.00093 -0.00754 0.05506 0.04751 3.12887 D21 -0.05346 0.00094 -0.00187 0.03857 0.03670 -0.01676 D22 0.94812 0.00054 -0.00434 0.04992 0.04558 0.99370 D23 -2.18670 0.00055 0.00133 0.03344 0.03478 -2.15192 D24 -1.01519 -0.00065 -0.00677 0.05245 0.04567 -0.96952 D25 2.13317 -0.00064 -0.00110 0.03596 0.03486 2.16803 D26 3.12714 0.00014 -0.00534 0.01377 0.00843 3.13557 D27 -0.01446 0.00035 -0.00286 0.00491 0.00206 -0.01240 D28 -0.00744 0.00015 0.00053 -0.00329 -0.00277 -0.01021 D29 3.13415 0.00037 0.00301 -0.01215 -0.00915 3.12500 Item Value Threshold Converged? Maximum Force 0.006752 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.173426 0.001800 NO RMS Displacement 0.038942 0.001200 NO Predicted change in Energy=-1.453819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.934131 5.556777 0.425105 2 1 0 -4.346785 6.466359 0.319689 3 1 0 -5.999528 5.679359 0.598737 4 6 0 -4.372079 4.350705 0.343020 5 1 0 -5.000733 3.468311 0.455462 6 6 0 -2.905026 4.111872 0.101158 7 1 0 -2.419783 5.082117 -0.052489 8 1 0 -2.772329 3.547472 -0.833347 9 6 0 -2.155375 3.372874 1.234385 10 1 0 -1.080404 3.583619 1.124622 11 1 0 -2.434081 3.819151 2.199557 12 6 0 -2.294919 1.873675 1.347344 13 1 0 -1.719203 1.444696 2.169015 14 6 0 -3.014807 1.045097 0.592525 15 1 0 -3.019654 -0.023806 0.784269 16 1 0 -3.626544 1.390504 -0.233709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087854 0.000000 3 H 1.086391 1.851701 0.000000 4 C 1.333135 2.115934 2.116436 0.000000 5 H 2.089749 3.071543 2.430402 1.089252 0.000000 6 C 2.511964 2.769484 3.504361 1.505916 2.220741 7 H 2.602950 2.401663 3.687190 2.121992 3.086048 8 H 3.208488 3.511169 4.124393 2.142014 2.575477 9 C 3.625721 3.899820 4.527851 2.581562 2.951592 10 H 4.385646 4.430277 5.372752 3.469070 3.978700 11 H 3.523957 3.768296 4.328442 2.735893 3.122924 12 C 4.623981 5.134099 5.363559 3.385105 3.264927 13 H 5.503290 5.961652 6.222486 4.337845 4.218972 14 C 4.905822 5.589158 5.512257 3.582106 3.136025 15 H 5.910764 6.640735 6.437403 4.600011 4.028358 16 H 4.416068 5.156482 4.971750 3.106644 2.584693 6 7 8 9 10 6 C 0.000000 7 H 1.095648 0.000000 8 H 1.099753 1.757602 0.000000 9 C 1.546705 2.155798 2.164863 0.000000 10 H 2.157724 2.329167 2.587965 1.100919 0.000000 11 H 2.170426 2.582053 3.063777 1.099271 1.744535 12 C 2.633388 3.502745 2.790149 1.509911 2.109161 13 H 3.577155 4.319343 3.813781 2.186699 2.464511 14 C 3.107828 4.131298 2.890292 2.563036 3.235604 15 H 4.193281 5.208691 3.928343 3.533698 4.109750 16 H 2.835237 3.888074 2.396197 2.872183 3.624590 11 12 13 14 15 11 H 0.000000 12 C 2.128499 0.000000 13 H 2.479923 1.091153 0.000000 14 C 3.258092 1.332116 2.079324 0.000000 15 H 4.136937 2.107779 2.401082 1.085976 0.000000 16 H 3.638829 2.122831 3.068220 1.084524 1.845228 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 -2.701708 0.324130 -0.281850 2 1 0 -3.215692 -0.592577 -0.000966 3 1 0 -3.296606 1.087308 -0.775714 4 6 0 -1.404692 0.501329 -0.029661 5 1 0 -0.933023 1.436103 -0.329987 6 6 0 -0.525718 -0.513101 0.653068 7 1 0 -1.149026 -1.364435 0.948301 8 1 0 -0.123456 -0.086090 1.583284 9 6 0 0.652465 -1.049740 -0.193218 10 1 0 0.975409 -2.007737 0.242639 11 1 0 0.285799 -1.305143 -1.197569 12 6 0 1.891998 -0.200614 -0.342790 13 1 0 2.669975 -0.670546 -0.946553 14 6 0 2.136202 1.011166 0.153683 15 1 0 3.083442 1.509670 -0.029550 16 1 0 1.411906 1.554420 0.750727 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7486032 1.8298973 1.6265548 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2080927490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005573 0.000833 -0.000928 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623562235 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0103 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 -0.000479501 -0.000425440 0.000255011 2 1 -0.000265826 0.000135380 -0.000032713 3 1 0.000328829 0.000287008 -0.000048744 4 6 0.000541377 -0.001373778 0.000623028 5 1 0.000136746 -0.000565283 0.000541045 6 6 0.000365409 -0.002028904 -0.000451871 7 1 0.000417535 -0.000013740 -0.000144181 8 1 0.000316148 0.000248343 0.000141229 9 6 0.001274534 0.000104453 -0.000538985 10 1 -0.000506737 0.000402808 0.000218152 11 1 0.000204257 0.000430168 0.000007727 12 6 -0.001560942 0.001785066 0.001788600 13 1 0.000285395 -0.000049306 -0.000204835 14 6 -0.000485491 0.000476527 -0.000320817 15 1 -0.000164240 0.000211061 -0.000364473 16 1 -0.000407493 0.000375638 -0.001468171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028904 RMS 0.000701032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007993844 RMS 0.001656228 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.94D-04 DEPred=-1.45D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.4546D+00 7.0042D-01 Trust test= 1.34D+00 RLast= 2.33D-01 DXMaxT set to 8.65D-01 ITU= 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00286 0.00436 0.01341 0.01488 Eigenvalues --- 0.02611 0.02678 0.02741 0.03088 0.03467 Eigenvalues --- 0.04000 0.04550 0.05259 0.09485 0.10149 Eigenvalues --- 0.12201 0.13189 0.13770 0.15974 0.16006 Eigenvalues --- 0.16014 0.16146 0.16333 0.19814 0.21913 Eigenvalues --- 0.22056 0.26902 0.28581 0.28802 0.36528 Eigenvalues --- 0.36867 0.37182 0.37230 0.37230 0.37232 Eigenvalues --- 0.37234 0.37245 0.37367 0.38569 0.53806 Eigenvalues --- 0.54880 1.01024 RFO step: Lambda=-3.51676795D-04 EMin= 2.06377081D-03 Quartic linear search produced a step of 0.60615. Iteration 1 RMS(Cart)= 0.03866941 RMS(Int)= 0.00056489 Iteration 2 RMS(Cart)= 0.00078338 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 -0.00003 -0.00040 -0.00211 -0.00250 2.05324 R2 2.05298 -0.00030 0.00012 -0.00146 -0.00134 2.05164 R3 2.51926 0.00018 -0.00011 0.00231 0.00220 2.52146 R4 2.05839 0.00044 -0.00045 -0.00201 -0.00246 2.05593 R5 2.84577 -0.00035 0.00020 0.00521 0.00541 2.85118 R6 2.07047 0.00019 -0.00068 -0.00323 -0.00391 2.06657 R7 2.07823 -0.00021 0.00068 -0.00136 -0.00068 2.07755 R8 2.92285 -0.00309 -0.00005 -0.00507 -0.00512 2.91773 R9 2.08044 -0.00044 0.00016 -0.00244 -0.00228 2.07816 R10 2.07732 0.00013 -0.00056 -0.00359 -0.00415 2.07317 R11 2.85332 -0.00261 0.00223 0.00494 0.00717 2.86049 R12 2.06198 0.00002 -0.00029 -0.00227 -0.00257 2.05942 R13 2.51733 0.00113 -0.00024 0.00187 0.00162 2.51896 R14 2.05220 -0.00027 -0.00007 -0.00166 -0.00172 2.05047 R15 2.04945 0.00147 -0.00086 -0.00080 -0.00166 2.04780 A1 2.03826 -0.00042 0.00246 0.00701 0.00947 2.04773 A2 2.12097 0.00018 -0.00154 -0.00374 -0.00528 2.11570 A3 2.12395 0.00024 -0.00091 -0.00328 -0.00419 2.11976 A4 2.07510 -0.00006 0.00141 0.00329 0.00469 2.07980 A5 2.17013 0.00089 -0.00147 -0.00659 -0.00806 2.16207 A6 2.03795 -0.00083 0.00007 0.00330 0.00336 2.04132 A7 1.88971 0.00218 -0.00120 0.00105 -0.00014 1.88957 A8 1.91284 0.00128 -0.00261 -0.00097 -0.00360 1.90924 A9 2.01559 -0.00498 0.00169 -0.00847 -0.00680 2.00879 A10 1.85653 -0.00076 0.00135 0.00409 0.00543 1.86196 A11 1.88725 0.00138 0.00268 0.00360 0.00627 1.89352 A12 1.89536 0.00118 -0.00181 0.00176 -0.00008 1.89528 A13 1.88467 0.00222 0.00133 0.00311 0.00442 1.88909 A14 1.90333 0.00197 -0.00077 0.00339 0.00257 1.90590 A15 2.07649 -0.00799 0.00279 -0.01269 -0.00992 2.06657 A16 1.83111 -0.00113 0.00226 0.00856 0.01079 1.84191 A17 1.86269 0.00319 -0.00308 0.00138 -0.00169 1.86100 A18 1.89018 0.00244 -0.00249 -0.00111 -0.00362 1.88655 A19 1.98005 0.00218 -0.00196 0.00511 0.00313 1.98318 A20 2.24611 -0.00436 0.00118 -0.01078 -0.00963 2.23648 A21 2.05702 0.00218 0.00079 0.00573 0.00649 2.06350 A22 2.11132 0.00046 -0.00013 -0.00171 -0.00184 2.10948 A23 2.13934 -0.00019 -0.00207 -0.00582 -0.00790 2.13145 A24 2.03250 -0.00026 0.00219 0.00756 0.00975 2.04225 D1 3.14114 -0.00006 -0.00543 -0.00254 -0.00797 3.13317 D2 -0.00101 0.00019 -0.00195 -0.00854 -0.01049 -0.01150 D3 -0.00210 -0.00012 -0.00364 -0.00496 -0.00860 -0.01070 D4 3.13893 0.00013 -0.00016 -0.01096 -0.01111 3.12782 D5 -0.06042 0.00034 0.04406 0.01009 0.05415 -0.00627 D6 -2.07864 -0.00065 0.04452 0.00517 0.04970 -2.02894 D7 2.05772 0.00042 0.04777 0.00983 0.05759 2.11531 D8 3.08062 0.00059 0.04748 0.00421 0.05169 3.13231 D9 1.06240 -0.00041 0.04794 -0.00072 0.04724 1.10964 D10 -1.08443 0.00066 0.05119 0.00394 0.05512 -1.02930 D11 -2.78319 -0.00100 -0.02031 -0.02480 -0.04512 -2.82831 D12 -0.80263 -0.00019 -0.01736 -0.01145 -0.02880 -0.83142 D13 1.37581 -0.00142 -0.01930 -0.02014 -0.03943 1.33638 D14 -0.66372 -0.00049 -0.01870 -0.02643 -0.04515 -0.70887 D15 1.31684 0.00032 -0.01575 -0.01308 -0.02883 1.28801 D16 -2.78791 -0.00091 -0.01769 -0.02176 -0.03946 -2.82736 D17 1.34395 -0.00005 -0.01664 -0.01883 -0.03548 1.30847 D18 -2.95868 0.00077 -0.01369 -0.00548 -0.01916 -2.97783 D19 -0.78024 -0.00046 -0.01563 -0.01416 -0.02979 -0.81003 D20 3.12887 0.00050 0.02880 0.00375 0.03254 -3.12177 D21 -0.01676 0.00081 0.02225 0.02129 0.04353 0.02678 D22 0.99370 0.00048 0.02763 0.00736 0.03498 1.02869 D23 -2.15192 0.00078 0.02108 0.02491 0.04597 -2.10595 D24 -0.96952 -0.00089 0.02768 -0.00263 0.02507 -0.94446 D25 2.16803 -0.00058 0.02113 0.01491 0.03606 2.20409 D26 3.13557 -0.00022 0.00511 -0.01546 -0.01035 3.12522 D27 -0.01240 0.00032 0.00125 -0.00796 -0.00672 -0.01912 D28 -0.01021 0.00009 -0.00168 0.00274 0.00106 -0.00914 D29 3.12500 0.00064 -0.00554 0.01024 0.00470 3.12970 Item Value Threshold Converged? Maximum Force 0.007994 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.140184 0.001800 NO RMS Displacement 0.038675 0.001200 NO Predicted change in Energy=-2.130350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.944215 5.535600 0.407618 2 1 0 -4.367147 6.444492 0.261138 3 1 0 -6.010106 5.644777 0.582718 4 6 0 -4.364122 4.334565 0.370744 5 1 0 -4.972611 3.446801 0.529644 6 6 0 -2.892956 4.118649 0.114881 7 1 0 -2.423891 5.095344 -0.033306 8 1 0 -2.763694 3.560807 -0.823610 9 6 0 -2.135115 3.376653 1.236951 10 1 0 -1.058814 3.559341 1.104391 11 1 0 -2.392414 3.825837 2.204219 12 6 0 -2.308826 1.877495 1.353786 13 1 0 -1.755319 1.436939 2.182759 14 6 0 -3.031364 1.069522 0.577938 15 1 0 -3.060499 0.000567 0.761921 16 1 0 -3.614287 1.441393 -0.256450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.085681 1.855337 0.000000 4 C 1.334299 2.112773 2.114439 0.000000 5 H 2.092553 3.069989 2.431113 1.087950 0.000000 6 C 2.510201 2.757567 3.502080 1.508779 2.224494 7 H 2.596204 2.383934 3.679987 2.122861 3.087164 8 H 3.189107 3.473237 4.106079 2.141624 2.592992 9 C 3.638666 3.917373 4.537396 2.576118 2.925165 10 H 4.414457 4.469926 5.397822 3.473366 3.957374 11 H 3.558476 3.812150 4.361823 2.740085 3.099239 12 C 4.606761 5.127185 5.337269 3.350792 3.199638 13 H 5.488096 5.965723 6.194291 4.299475 4.138031 14 C 4.861467 5.547520 5.459477 3.532659 3.069565 15 H 5.857517 6.594109 6.370981 4.542685 3.947993 16 H 4.355712 5.085833 4.910457 3.053862 2.546498 6 7 8 9 10 6 C 0.000000 7 H 1.093579 0.000000 8 H 1.099391 1.759218 0.000000 9 C 1.543995 2.156581 2.162160 0.000000 10 H 2.157784 2.348849 2.573675 1.099714 0.000000 11 H 2.168320 2.572772 3.061999 1.097076 1.749038 12 C 2.626569 3.505969 2.789533 1.513705 2.110293 13 H 3.572380 4.329187 3.816528 2.191184 2.480441 14 C 3.087192 4.117024 2.870973 2.561331 3.219830 15 H 4.171969 5.195614 3.908619 3.532697 4.097426 16 H 2.797481 3.849440 2.353103 2.857172 3.587204 11 12 13 14 15 11 H 0.000000 12 C 2.127501 0.000000 13 H 2.472485 1.089796 0.000000 14 C 3.263483 1.332975 2.082963 0.000000 15 H 4.142373 2.106697 2.405294 1.085063 0.000000 16 H 3.637779 2.118318 3.066842 1.083647 1.849253 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 -2.692538 0.338108 -0.267281 2 1 0 -3.213639 -0.564043 0.041141 3 1 0 -3.278817 1.109585 -0.756979 4 6 0 -1.384967 0.490267 -0.049427 5 1 0 -0.895344 1.404093 -0.379313 6 6 0 -0.522103 -0.537368 0.640389 7 1 0 -1.154395 -1.385541 0.917382 8 1 0 -0.131071 -0.115925 1.577480 9 6 0 0.664528 -1.063626 -0.195601 10 1 0 1.012396 -2.004589 0.254895 11 1 0 0.308753 -1.331770 -1.198148 12 6 0 1.884183 -0.180543 -0.350232 13 1 0 2.665433 -0.619452 -0.970443 14 6 0 2.099695 1.025073 0.175948 15 1 0 3.031782 1.551415 -0.001648 16 1 0 1.362113 1.524763 0.792854 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6500723 1.8565365 1.6423919 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5992072923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.47D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005359 0.000836 -0.002187 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623844752 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0103 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 -0.000077432 -0.003385519 0.000474862 2 1 -0.000546899 0.001156434 -0.000286000 3 1 0.000003202 0.001071021 0.000257221 4 6 0.002125929 0.001494550 -0.000117495 5 1 -0.000197183 -0.001056971 0.000264415 6 6 -0.002445571 -0.003416393 0.000778066 7 1 0.001169112 0.000863510 -0.000592183 8 1 0.000704536 0.000441967 -0.000218622 9 6 0.000417981 -0.003272157 -0.001125695 10 1 0.000150952 0.001057108 0.000682246 11 1 0.000499963 0.001401748 0.000966874 12 6 -0.001779389 0.003346395 -0.000266712 13 1 0.000501110 -0.000506181 0.000390554 14 6 0.001033924 0.001567620 0.001322170 15 1 -0.000658288 -0.000369823 -0.000638933 16 1 -0.000901947 -0.000393311 -0.001890767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416393 RMS 0.001345319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006367355 RMS 0.001425753 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.83D-04 DEPred=-2.13D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4546D+00 5.8396D-01 Trust test= 1.33D+00 RLast= 1.95D-01 DXMaxT set to 8.65D-01 ITU= 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00268 0.00437 0.01324 0.01503 Eigenvalues --- 0.02677 0.02721 0.02788 0.03092 0.03531 Eigenvalues --- 0.04003 0.05044 0.05295 0.09557 0.10155 Eigenvalues --- 0.13025 0.13387 0.14724 0.15975 0.16007 Eigenvalues --- 0.16024 0.16164 0.16423 0.20037 0.21893 Eigenvalues --- 0.22048 0.26393 0.28598 0.28806 0.36474 Eigenvalues --- 0.36942 0.37197 0.37230 0.37230 0.37232 Eigenvalues --- 0.37235 0.37268 0.37459 0.38351 0.53700 Eigenvalues --- 0.55075 0.84085 RFO step: Lambda=-2.50539053D-04 EMin= 1.69179631D-03 Quartic linear search produced a step of 0.52123. Iteration 1 RMS(Cart)= 0.04276689 RMS(Int)= 0.00069076 Iteration 2 RMS(Cart)= 0.00104625 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 0.00072 -0.00130 0.00150 0.00020 2.05344 R2 2.05164 0.00015 -0.00070 0.00071 0.00001 2.05165 R3 2.52146 -0.00076 0.00115 -0.00141 -0.00026 2.52119 R4 2.05593 0.00101 -0.00128 0.00117 -0.00011 2.05582 R5 2.85118 -0.00128 0.00282 -0.00266 0.00016 2.85134 R6 2.06657 0.00135 -0.00204 0.00252 0.00048 2.06704 R7 2.07755 0.00005 -0.00036 0.00079 0.00043 2.07798 R8 2.91773 -0.00213 -0.00267 -0.00053 -0.00319 2.91453 R9 2.07816 0.00024 -0.00119 0.00171 0.00052 2.07868 R10 2.07317 0.00131 -0.00216 0.00241 0.00025 2.07342 R11 2.86049 -0.00349 0.00374 -0.00334 0.00040 2.86089 R12 2.05942 0.00076 -0.00134 0.00147 0.00013 2.05954 R13 2.51896 0.00050 0.00085 -0.00075 0.00009 2.51905 R14 2.05047 0.00027 -0.00090 0.00089 -0.00001 2.05046 R15 2.04780 0.00181 -0.00086 0.00104 0.00017 2.04797 A1 2.04773 -0.00144 0.00493 -0.00510 -0.00017 2.04756 A2 2.11570 0.00072 -0.00275 0.00283 0.00008 2.11578 A3 2.11976 0.00071 -0.00218 0.00227 0.00009 2.11985 A4 2.07980 -0.00067 0.00245 -0.00152 0.00091 2.08070 A5 2.16207 0.00220 -0.00420 0.00535 0.00113 2.16320 A6 2.04132 -0.00153 0.00175 -0.00380 -0.00207 2.03925 A7 1.88957 0.00189 -0.00007 0.00266 0.00260 1.89217 A8 1.90924 0.00121 -0.00188 0.00124 -0.00066 1.90858 A9 2.00879 -0.00390 -0.00354 -0.00227 -0.00582 2.00297 A10 1.86196 -0.00087 0.00283 -0.00367 -0.00085 1.86111 A11 1.89352 0.00088 0.00327 0.00145 0.00472 1.89824 A12 1.89528 0.00096 -0.00004 0.00043 0.00035 1.89563 A13 1.88909 0.00172 0.00231 0.00288 0.00518 1.89427 A14 1.90590 0.00134 0.00134 -0.00213 -0.00084 1.90506 A15 2.06657 -0.00637 -0.00517 -0.00113 -0.00632 2.06026 A16 1.84191 -0.00133 0.00563 -0.00460 0.00101 1.84291 A17 1.86100 0.00277 -0.00088 0.00344 0.00257 1.86357 A18 1.88655 0.00231 -0.00189 0.00114 -0.00078 1.88578 A19 1.98318 0.00142 0.00163 -0.00010 0.00151 1.98469 A20 2.23648 -0.00246 -0.00502 0.00228 -0.00276 2.23372 A21 2.06350 0.00103 0.00338 -0.00221 0.00115 2.06465 A22 2.10948 0.00059 -0.00096 0.00178 0.00081 2.11029 A23 2.13145 0.00075 -0.00412 0.00372 -0.00040 2.13105 A24 2.04225 -0.00135 0.00508 -0.00549 -0.00041 2.04184 D1 3.13317 0.00014 -0.00415 -0.00150 -0.00566 3.12751 D2 -0.01150 0.00041 -0.00547 0.01140 0.00594 -0.00556 D3 -0.01070 0.00013 -0.00448 0.00017 -0.00432 -0.01501 D4 3.12782 0.00041 -0.00579 0.01306 0.00728 3.13509 D5 -0.00627 0.00017 0.02823 0.02026 0.04848 0.04221 D6 -2.02894 -0.00049 0.02591 0.02250 0.04842 -1.98052 D7 2.11531 0.00010 0.03002 0.02260 0.05261 2.16792 D8 3.13231 0.00044 0.02694 0.03289 0.05983 -3.09105 D9 1.10964 -0.00022 0.02462 0.03513 0.05976 1.16940 D10 -1.02930 0.00037 0.02873 0.03523 0.06395 -0.96535 D11 -2.82831 -0.00039 -0.02352 -0.02646 -0.04999 -2.87829 D12 -0.83142 -0.00035 -0.01501 -0.03147 -0.04647 -0.87789 D13 1.33638 -0.00099 -0.02055 -0.03268 -0.05322 1.28317 D14 -0.70887 0.00008 -0.02353 -0.02347 -0.04702 -0.75590 D15 1.28801 0.00012 -0.01503 -0.02848 -0.04351 1.24451 D16 -2.82736 -0.00052 -0.02057 -0.02969 -0.05025 -2.87762 D17 1.30847 0.00004 -0.01849 -0.02681 -0.04532 1.26315 D18 -2.97783 0.00007 -0.00998 -0.03182 -0.04180 -3.01963 D19 -0.81003 -0.00056 -0.01553 -0.03303 -0.04855 -0.85857 D20 -3.12177 0.00048 0.01696 0.03667 0.05363 -3.06814 D21 0.02678 0.00062 0.02269 0.04174 0.06442 0.09120 D22 1.02869 0.00031 0.01823 0.03077 0.04900 1.07769 D23 -2.10595 0.00046 0.02396 0.03584 0.05979 -2.04616 D24 -0.94446 -0.00056 0.01307 0.03388 0.04696 -0.89750 D25 2.20409 -0.00042 0.01879 0.03895 0.05775 2.26184 D26 3.12522 0.00000 -0.00540 -0.00263 -0.00803 3.11719 D27 -0.01912 0.00034 -0.00350 0.00035 -0.00316 -0.02228 D28 -0.00914 0.00015 0.00055 0.00263 0.00319 -0.00595 D29 3.12970 0.00049 0.00245 0.00561 0.00806 3.13776 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.127470 0.001800 NO RMS Displacement 0.042519 0.001200 NO Predicted change in Energy=-1.707600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.957345 5.510848 0.395914 2 1 0 -4.404045 6.426849 0.207296 3 1 0 -6.022144 5.602358 0.587089 4 6 0 -4.350377 4.322763 0.391141 5 1 0 -4.933504 3.427747 0.597098 6 6 0 -2.877810 4.130066 0.124512 7 1 0 -2.419860 5.113914 -0.012580 8 1 0 -2.746969 3.587207 -0.822774 9 6 0 -2.113728 3.377341 1.232794 10 1 0 -1.035128 3.527569 1.077783 11 1 0 -2.339346 3.838496 2.202482 12 6 0 -2.333047 1.884880 1.360852 13 1 0 -1.816502 1.437190 2.209709 14 6 0 -3.047635 1.089426 0.564881 15 1 0 -3.109534 0.022610 0.753090 16 1 0 -3.588407 1.469520 -0.293946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085688 1.855336 0.000000 4 C 1.334159 2.112784 2.114371 0.000000 5 H 2.092930 3.070323 2.431907 1.087893 0.000000 6 C 2.510913 2.758887 3.502636 1.508866 2.223167 7 H 2.600626 2.389379 3.684376 2.125043 3.087600 8 H 3.173541 3.445361 4.095768 2.141390 2.611973 9 C 3.652174 3.949265 4.543495 2.569980 2.890984 10 H 4.447711 4.529147 5.423639 3.477742 3.929168 11 H 3.593656 3.865659 4.391321 2.749493 3.078250 12 C 4.578830 5.123398 5.294127 3.309566 3.118675 13 H 5.454305 5.966719 6.137503 4.249029 4.034666 14 C 4.819182 5.518677 5.405067 3.490242 3.004211 15 H 5.801960 6.556518 6.296383 4.490213 3.866026 16 H 4.322295 5.048923 4.876438 3.031656 2.537301 6 7 8 9 10 6 C 0.000000 7 H 1.093832 0.000000 8 H 1.099621 1.759048 0.000000 9 C 1.542305 2.158786 2.161110 0.000000 10 H 2.160372 2.371258 2.558530 1.099989 0.000000 11 H 2.166313 2.557278 3.062919 1.097206 1.750031 12 C 2.620337 3.510059 2.799548 1.513915 2.112617 13 H 3.567353 4.338307 3.832010 2.192463 2.502296 14 C 3.077054 4.113887 2.873134 2.559853 3.202779 15 H 4.161731 5.194543 3.914225 3.532133 4.085747 16 H 2.785420 3.837484 2.339290 2.854014 3.554777 11 12 13 14 15 11 H 0.000000 12 C 2.127203 0.000000 13 H 2.457578 1.089864 0.000000 14 C 3.277315 1.333024 2.083768 0.000000 15 H 4.153903 2.107216 2.407220 1.085058 0.000000 16 H 3.661195 2.118209 3.067406 1.083738 1.849095 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 -2.679968 0.360478 -0.257943 2 1 0 -3.223521 -0.520987 0.071213 3 1 0 -3.249490 1.140939 -0.753164 4 6 0 -1.365823 0.476897 -0.059326 5 1 0 -0.852049 1.367796 -0.414074 6 6 0 -0.521934 -0.567738 0.628616 7 1 0 -1.161971 -1.418493 0.879686 8 1 0 -0.146852 -0.164347 1.580328 9 6 0 0.677325 -1.075937 -0.197348 10 1 0 1.052516 -2.001375 0.263925 11 1 0 0.329354 -1.364767 -1.197026 12 6 0 1.868404 -0.156229 -0.362904 13 1 0 2.642946 -0.555621 -1.017407 14 6 0 2.069699 1.034927 0.200639 15 1 0 2.983319 1.590927 0.017575 16 1 0 1.339531 1.491545 0.858547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5218698 1.8830765 1.6588894 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9398209102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007466 0.000771 -0.001450 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624083795 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0103 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 0.000087756 -0.003145338 0.000581610 2 1 -0.000620278 0.001108726 -0.000255319 3 1 -0.000049272 0.001044648 0.000036711 4 6 0.002100874 0.001831107 0.000558327 5 1 -0.000241619 -0.000980036 -0.000130580 6 6 -0.002553538 -0.003372850 0.000190082 7 1 0.001204765 0.000680013 -0.000570883 8 1 0.000724616 0.000388121 -0.000183572 9 6 -0.000199960 -0.003214854 -0.000500149 10 1 0.000034686 0.001143363 0.000602649 11 1 0.000571660 0.001328250 0.000826918 12 6 -0.000817548 0.003165940 -0.000558913 13 1 0.000294660 -0.000522919 0.000406589 14 6 0.001087610 0.001346471 0.001240705 15 1 -0.000643573 -0.000353356 -0.000561595 16 1 -0.000980839 -0.000447286 -0.001682579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372850 RMS 0.001282851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004982503 RMS 0.001169638 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.39D-04 DEPred=-1.71D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.4546D+00 7.2238D-01 Trust test= 1.40D+00 RLast= 2.41D-01 DXMaxT set to 8.65D-01 ITU= 1 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00256 0.00445 0.01349 0.01509 Eigenvalues --- 0.02683 0.02719 0.02782 0.03120 0.03517 Eigenvalues --- 0.04075 0.05121 0.05329 0.09591 0.10176 Eigenvalues --- 0.12683 0.13135 0.14960 0.15965 0.16006 Eigenvalues --- 0.16025 0.16162 0.16661 0.19066 0.21841 Eigenvalues --- 0.22053 0.25395 0.28599 0.28791 0.35503 Eigenvalues --- 0.36939 0.37200 0.37230 0.37231 0.37232 Eigenvalues --- 0.37235 0.37273 0.37461 0.37956 0.52187 Eigenvalues --- 0.54913 0.57435 RFO step: Lambda=-1.84593688D-04 EMin= 2.00035857D-03 Quartic linear search produced a step of 0.79101. Iteration 1 RMS(Cart)= 0.04012605 RMS(Int)= 0.00070154 Iteration 2 RMS(Cart)= 0.00102016 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 0.00066 0.00016 0.00010 0.00026 2.05370 R2 2.05165 0.00014 0.00001 -0.00026 -0.00025 2.05140 R3 2.52119 -0.00062 -0.00021 0.00015 -0.00005 2.52114 R4 2.05582 0.00091 -0.00009 0.00028 0.00019 2.05601 R5 2.85134 -0.00113 0.00013 0.00051 0.00064 2.85199 R6 2.06704 0.00119 0.00038 0.00021 0.00059 2.06763 R7 2.07798 0.00005 0.00034 -0.00098 -0.00064 2.07734 R8 2.91453 -0.00168 -0.00253 -0.00197 -0.00449 2.91004 R9 2.07868 0.00011 0.00041 -0.00100 -0.00058 2.07809 R10 2.07342 0.00117 0.00019 0.00000 0.00019 2.07361 R11 2.86089 -0.00309 0.00031 -0.00232 -0.00201 2.85888 R12 2.05954 0.00067 0.00010 -0.00019 -0.00009 2.05945 R13 2.51905 0.00056 0.00007 0.00112 0.00119 2.52024 R14 2.05046 0.00029 -0.00001 -0.00011 -0.00012 2.05034 R15 2.04797 0.00167 0.00014 0.00170 0.00184 2.04980 A1 2.04756 -0.00144 -0.00013 -0.00265 -0.00278 2.04477 A2 2.11578 0.00078 0.00007 0.00180 0.00186 2.11764 A3 2.11985 0.00067 0.00007 0.00085 0.00091 2.12076 A4 2.08070 -0.00065 0.00072 -0.00055 0.00015 2.08086 A5 2.16320 0.00204 0.00090 0.00193 0.00282 2.16602 A6 2.03925 -0.00139 -0.00163 -0.00132 -0.00297 2.03628 A7 1.89217 0.00157 0.00206 0.00340 0.00546 1.89763 A8 1.90858 0.00112 -0.00052 0.00477 0.00423 1.91281 A9 2.00297 -0.00305 -0.00461 -0.00828 -0.01288 1.99009 A10 1.86111 -0.00076 -0.00067 -0.00086 -0.00155 1.85956 A11 1.89824 0.00046 0.00374 -0.00036 0.00340 1.90164 A12 1.89563 0.00078 0.00028 0.00175 0.00202 1.89765 A13 1.89427 0.00113 0.00410 0.00206 0.00620 1.90047 A14 1.90506 0.00104 -0.00066 0.00025 -0.00045 1.90461 A15 2.06026 -0.00498 -0.00500 -0.01157 -0.01658 2.04368 A16 1.84291 -0.00115 0.00080 -0.00088 -0.00010 1.84281 A17 1.86357 0.00229 0.00203 0.00524 0.00730 1.87087 A18 1.88578 0.00199 -0.00061 0.00594 0.00525 1.89103 A19 1.98469 0.00117 0.00119 0.00624 0.00742 1.99211 A20 2.23372 -0.00179 -0.00219 -0.00716 -0.00936 2.22436 A21 2.06465 0.00063 0.00091 0.00107 0.00197 2.06662 A22 2.11029 0.00045 0.00064 0.00063 0.00127 2.11156 A23 2.13105 0.00088 -0.00032 0.00151 0.00119 2.13224 A24 2.04184 -0.00133 -0.00032 -0.00213 -0.00246 2.03938 D1 3.12751 0.00023 -0.00447 0.00665 0.00217 3.12969 D2 -0.00556 0.00023 0.00470 -0.00221 0.00249 -0.00307 D3 -0.01501 0.00011 -0.00341 0.00254 -0.00088 -0.01590 D4 3.13509 0.00011 0.00576 -0.00632 -0.00056 3.13453 D5 0.04221 0.00024 0.03835 -0.02402 0.01434 0.05656 D6 -1.98052 -0.00034 0.03830 -0.02745 0.01084 -1.96968 D7 2.16792 -0.00006 0.04161 -0.02755 0.01406 2.18198 D8 -3.09105 0.00024 0.04732 -0.03269 0.01464 -3.07641 D9 1.16940 -0.00034 0.04727 -0.03612 0.01114 1.18055 D10 -0.96535 -0.00006 0.05059 -0.03622 0.01436 -0.95098 D11 -2.87829 -0.00004 -0.03954 0.00908 -0.03046 -2.90875 D12 -0.87789 -0.00024 -0.03676 0.00928 -0.02749 -0.90538 D13 1.28317 -0.00047 -0.04209 0.00867 -0.03339 1.24977 D14 -0.75590 0.00026 -0.03720 0.00756 -0.02965 -0.78554 D15 1.24451 0.00005 -0.03441 0.00776 -0.02668 1.21783 D16 -2.87762 -0.00017 -0.03975 0.00715 -0.03258 -2.91020 D17 1.26315 0.00003 -0.03584 0.00729 -0.02856 1.23459 D18 -3.01963 -0.00018 -0.03306 0.00749 -0.02559 -3.04522 D19 -0.85857 -0.00040 -0.03840 0.00688 -0.03150 -0.89007 D20 -3.06814 0.00025 0.04242 0.01855 0.06096 -3.00718 D21 0.09120 0.00026 0.05096 0.00762 0.05857 0.14977 D22 1.07769 0.00032 0.03876 0.01955 0.05833 1.13603 D23 -2.04616 0.00034 0.04730 0.00863 0.05594 -1.99021 D24 -0.89750 -0.00039 0.03715 0.01525 0.05238 -0.84511 D25 2.26184 -0.00038 0.04568 0.00433 0.05000 2.31184 D26 3.11719 0.00012 -0.00635 0.01115 0.00480 3.12199 D27 -0.02228 0.00020 -0.00250 0.00189 -0.00060 -0.02288 D28 -0.00595 0.00013 0.00252 -0.00025 0.00228 -0.00367 D29 3.13776 0.00021 0.00638 -0.00950 -0.00312 3.13464 Item Value Threshold Converged? Maximum Force 0.004983 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.143415 0.001800 NO RMS Displacement 0.040004 0.001200 NO Predicted change in Energy=-1.540880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.962212 5.482147 0.403650 2 1 0 -4.429231 6.405457 0.192695 3 1 0 -6.025477 5.559494 0.608369 4 6 0 -4.335522 4.304371 0.406006 5 1 0 -4.900387 3.402554 0.632697 6 6 0 -2.863945 4.128281 0.121123 7 1 0 -2.413448 5.114962 -0.022616 8 1 0 -2.734138 3.584035 -0.825116 9 6 0 -2.095577 3.384131 1.228927 10 1 0 -1.016300 3.509957 1.059739 11 1 0 -2.300738 3.864720 2.193826 12 6 0 -2.356016 1.900639 1.370862 13 1 0 -1.892394 1.448605 2.247456 14 6 0 -3.057471 1.118268 0.549587 15 1 0 -3.163158 0.056189 0.744606 16 1 0 -3.549367 1.504971 -0.336469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086771 0.000000 3 H 1.085553 1.853764 0.000000 4 C 1.334130 2.113964 2.114765 0.000000 5 H 2.093082 3.071321 2.432860 1.087995 0.000000 6 C 2.513066 2.764194 3.504435 1.509207 2.221595 7 H 2.610119 2.403147 3.693576 2.129588 3.089764 8 H 3.174431 3.445243 4.097589 2.144523 2.617402 9 C 3.646965 3.955771 4.534469 2.557615 2.867541 10 H 4.459844 4.558923 5.431040 3.475010 3.908968 11 H 3.592248 3.871737 4.388578 2.744073 3.067392 12 C 4.533757 5.097026 5.237705 3.259956 3.045400 13 H 5.393780 5.935315 6.055443 4.185118 3.933623 14 C 4.763693 5.473889 5.342004 3.435881 2.936190 15 H 5.726593 6.497749 6.204659 4.419970 3.772088 16 H 4.285071 5.006888 4.843862 3.000991 2.522967 6 7 8 9 10 6 C 0.000000 7 H 1.094142 0.000000 8 H 1.099283 1.758006 0.000000 9 C 1.539928 2.159440 2.160282 0.000000 10 H 2.162664 2.387375 2.551300 1.099680 0.000000 11 H 2.163969 2.547239 3.062782 1.097308 1.749798 12 C 2.604271 3.503848 2.792690 1.512853 2.116965 13 H 3.556103 4.343604 3.835270 2.196576 2.535228 14 C 3.046508 4.088489 2.841542 2.553601 3.185406 15 H 4.130399 5.171255 3.885072 3.528384 4.078826 16 H 2.749718 3.797479 2.286019 2.845209 3.519345 11 12 13 14 15 11 H 0.000000 12 C 2.130244 0.000000 13 H 2.450965 1.089816 0.000000 14 C 3.289250 1.333655 2.085495 0.000000 15 H 4.165202 2.108476 2.410855 1.084995 0.000000 16 H 3.678298 2.120287 3.070082 1.084710 1.848472 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 -2.658455 0.372660 -0.259008 2 1 0 -3.218711 -0.495501 0.077862 3 1 0 -3.215974 1.158902 -0.758429 4 6 0 -1.342383 0.468152 -0.062187 5 1 0 -0.813675 1.347695 -0.423579 6 6 0 -0.512020 -0.583825 0.631749 7 1 0 -1.156231 -1.432763 0.879628 8 1 0 -0.136286 -0.186992 1.585568 9 6 0 0.682611 -1.088165 -0.198841 10 1 0 1.080166 -2.001327 0.267400 11 1 0 0.327122 -1.394361 -1.190787 12 6 0 1.844859 -0.137208 -0.382097 13 1 0 2.602014 -0.488584 -1.082775 14 6 0 2.034204 1.037489 0.220291 15 1 0 2.921288 1.630078 0.022467 16 1 0 1.317395 1.448231 0.923193 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3925872 1.9208619 1.6884088 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5582398164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004939 -0.000063 -0.001335 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624261247 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0102 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 0.000343548 -0.002765481 0.000362046 2 1 -0.000476551 0.000946690 -0.000211307 3 1 -0.000179062 0.000861040 0.000180653 4 6 0.001718981 0.002259123 -0.000342089 5 1 -0.000156594 -0.000710838 -0.000134859 6 6 -0.002619058 -0.001918205 0.000561842 7 1 0.000841381 0.000668343 -0.000497657 8 1 0.000482845 0.000345617 -0.000253672 9 6 -0.000268542 -0.003184655 -0.000313569 10 1 0.000321244 0.001004224 0.000428764 11 1 0.000449850 0.000911540 0.000703259 12 6 -0.000890454 0.002214712 -0.000653899 13 1 0.000410154 -0.000562486 0.000220286 14 6 0.000865396 0.001070866 0.001508294 15 1 -0.000336464 -0.000450286 -0.000547045 16 1 -0.000506675 -0.000690205 -0.001011050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184655 RMS 0.001095483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564440 RMS 0.000563339 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.77D-04 DEPred=-1.54D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.4546D+00 5.0907D-01 Trust test= 1.15D+00 RLast= 1.70D-01 DXMaxT set to 8.65D-01 ITU= 1 1 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00253 0.00446 0.01325 0.01519 Eigenvalues --- 0.02684 0.02745 0.02768 0.03106 0.03503 Eigenvalues --- 0.04150 0.05226 0.05673 0.09486 0.10013 Eigenvalues --- 0.12928 0.13262 0.15758 0.15942 0.16005 Eigenvalues --- 0.16046 0.16194 0.17122 0.20649 0.21942 Eigenvalues --- 0.22156 0.23988 0.28655 0.28980 0.34367 Eigenvalues --- 0.36969 0.37204 0.37230 0.37231 0.37232 Eigenvalues --- 0.37235 0.37279 0.37600 0.37672 0.43819 Eigenvalues --- 0.54173 0.55202 RFO step: Lambda=-9.35274199D-05 EMin= 2.03697004D-03 Quartic linear search produced a step of 0.19083. Iteration 1 RMS(Cart)= 0.01179279 RMS(Int)= 0.00007700 Iteration 2 RMS(Cart)= 0.00011261 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05370 0.00061 0.00005 0.00135 0.00140 2.05510 R2 2.05140 0.00027 -0.00005 0.00068 0.00063 2.05203 R3 2.52114 -0.00070 -0.00001 -0.00127 -0.00128 2.51986 R4 2.05601 0.00064 0.00004 0.00126 0.00130 2.05731 R5 2.85199 -0.00118 0.00012 -0.00356 -0.00344 2.84855 R6 2.06763 0.00101 0.00011 0.00219 0.00230 2.06993 R7 2.07734 0.00010 -0.00012 0.00038 0.00026 2.07761 R8 2.91004 0.00011 -0.00086 0.00203 0.00118 2.91122 R9 2.07809 0.00036 -0.00011 0.00127 0.00116 2.07925 R10 2.07361 0.00093 0.00004 0.00194 0.00198 2.07559 R11 2.85888 -0.00152 -0.00038 -0.00310 -0.00348 2.85540 R12 2.05945 0.00058 -0.00002 0.00124 0.00122 2.06067 R13 2.52024 0.00006 0.00023 -0.00038 -0.00016 2.52009 R14 2.05034 0.00038 -0.00002 0.00087 0.00085 2.05119 R15 2.04980 0.00081 0.00035 0.00110 0.00145 2.05125 A1 2.04477 -0.00116 -0.00053 -0.00584 -0.00637 2.03840 A2 2.11764 0.00063 0.00036 0.00331 0.00366 2.12130 A3 2.12076 0.00053 0.00017 0.00254 0.00271 2.12348 A4 2.08086 -0.00050 0.00003 -0.00160 -0.00158 2.07927 A5 2.16602 0.00156 0.00054 0.00551 0.00604 2.17206 A6 2.03628 -0.00106 -0.00057 -0.00396 -0.00453 2.03175 A7 1.89763 0.00051 0.00104 0.00208 0.00312 1.90075 A8 1.91281 0.00043 0.00081 0.00217 0.00297 1.91579 A9 1.99009 -0.00076 -0.00246 -0.00053 -0.00299 1.98710 A10 1.85956 -0.00041 -0.00030 -0.00399 -0.00429 1.85527 A11 1.90164 -0.00003 0.00065 -0.00067 -0.00002 1.90162 A12 1.89765 0.00028 0.00039 0.00066 0.00105 1.89870 A13 1.90047 0.00000 0.00118 -0.00058 0.00060 1.90107 A14 1.90461 0.00016 -0.00009 -0.00214 -0.00224 1.90237 A15 2.04368 -0.00103 -0.00316 0.00178 -0.00139 2.04229 A16 1.84281 -0.00056 -0.00002 -0.00592 -0.00595 1.83687 A17 1.87087 0.00087 0.00139 0.00494 0.00634 1.87721 A18 1.89103 0.00059 0.00100 0.00115 0.00214 1.89317 A19 1.99211 0.00014 0.00142 0.00022 0.00160 1.99371 A20 2.22436 0.00031 -0.00179 0.00324 0.00142 2.22578 A21 2.06662 -0.00045 0.00038 -0.00365 -0.00330 2.06331 A22 2.11156 0.00023 0.00024 0.00137 0.00160 2.11316 A23 2.13224 0.00093 0.00023 0.00482 0.00504 2.13727 A24 2.03938 -0.00116 -0.00047 -0.00616 -0.00665 2.03273 D1 3.12969 0.00015 0.00041 0.00031 0.00073 3.13041 D2 -0.00307 0.00020 0.00048 0.00768 0.00816 0.00509 D3 -0.01590 0.00018 -0.00017 0.00240 0.00223 -0.01367 D4 3.13453 0.00023 -0.00011 0.00977 0.00966 -3.13899 D5 0.05656 -0.00002 0.00274 -0.00515 -0.00241 0.05414 D6 -1.96968 -0.00005 0.00207 -0.00275 -0.00068 -1.97035 D7 2.18198 -0.00020 0.00268 -0.00486 -0.00217 2.17981 D8 -3.07641 0.00003 0.00279 0.00203 0.00483 -3.07158 D9 1.18055 0.00000 0.00213 0.00444 0.00656 1.18711 D10 -0.95098 -0.00015 0.00274 0.00233 0.00507 -0.94592 D11 -2.90875 0.00037 -0.00581 -0.00162 -0.00743 -2.91619 D12 -0.90538 -0.00021 -0.00525 -0.01011 -0.01536 -0.92073 D13 1.24977 -0.00006 -0.00637 -0.00901 -0.01538 1.23439 D14 -0.78554 0.00049 -0.00566 0.00020 -0.00546 -0.79101 D15 1.21783 -0.00009 -0.00509 -0.00829 -0.01339 1.20445 D16 -2.91020 0.00006 -0.00622 -0.00720 -0.01341 -2.92361 D17 1.23459 0.00014 -0.00545 -0.00455 -0.01000 1.22459 D18 -3.04522 -0.00044 -0.00488 -0.01304 -0.01792 -3.06315 D19 -0.89007 -0.00029 -0.00601 -0.01194 -0.01795 -0.90802 D20 -3.00718 -0.00008 0.01163 -0.00302 0.00861 -2.99857 D21 0.14977 0.00010 0.01118 0.01245 0.02364 0.17341 D22 1.13603 -0.00007 0.01113 -0.00747 0.00366 1.13969 D23 -1.99021 0.00011 0.01068 0.00801 0.01869 -1.97152 D24 -0.84511 -0.00014 0.01000 -0.00362 0.00636 -0.83875 D25 2.31184 0.00004 0.00954 0.01185 0.02139 2.33323 D26 3.12199 -0.00018 0.00092 -0.01304 -0.01212 3.10987 D27 -0.02288 0.00012 -0.00012 -0.00205 -0.00216 -0.02504 D28 -0.00367 0.00001 0.00043 0.00298 0.00340 -0.00027 D29 3.13464 0.00030 -0.00060 0.01397 0.01336 -3.13518 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.040859 0.001800 NO RMS Displacement 0.011787 0.001200 NO Predicted change in Energy=-5.194451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.964164 5.475594 0.408089 2 1 0 -4.442584 6.405768 0.194995 3 1 0 -6.026192 5.547992 0.622573 4 6 0 -4.329354 4.302955 0.403125 5 1 0 -4.887814 3.396956 0.632288 6 6 0 -2.859385 4.130289 0.117484 7 1 0 -2.407154 5.117713 -0.024993 8 1 0 -2.725813 3.590023 -0.830673 9 6 0 -2.092813 3.384049 1.225992 10 1 0 -1.012444 3.503877 1.055448 11 1 0 -2.289327 3.874458 2.188937 12 6 0 -2.369373 1.906173 1.376170 13 1 0 -1.914015 1.452916 2.257255 14 6 0 -3.062825 1.121477 0.550465 15 1 0 -3.172786 0.059657 0.747031 16 1 0 -3.539338 1.498885 -0.348844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087510 0.000000 3 H 1.085886 1.851058 0.000000 4 C 1.333451 2.116120 2.116018 0.000000 5 H 2.092088 3.072850 2.433713 1.088682 0.000000 6 C 2.514834 2.773145 3.506232 1.507387 2.217505 7 H 2.618003 2.418772 3.701610 2.131190 3.089773 8 H 3.178068 3.453652 4.103421 2.145197 2.617590 9 C 3.645296 3.964236 4.529706 2.554137 2.857391 10 H 4.463500 4.574627 5.431709 3.473607 3.899871 11 H 3.590238 3.875545 4.383876 2.744894 3.066480 12 C 4.517841 5.093106 5.215657 3.245444 3.019659 13 H 5.376315 5.931047 6.029248 4.170657 3.906826 14 C 4.753283 5.473009 5.327362 3.427478 2.918062 15 H 5.714569 6.495403 6.187022 4.411519 3.753938 16 H 4.291537 5.018876 4.850089 3.008719 2.526594 6 7 8 9 10 6 C 0.000000 7 H 1.095362 0.000000 8 H 1.099422 1.756274 0.000000 9 C 1.540551 2.160871 2.161709 0.000000 10 H 2.164107 2.391032 2.549609 1.100292 0.000000 11 H 2.163639 2.541860 3.064223 1.098354 1.747157 12 C 2.602133 3.504093 2.798670 1.511011 2.120561 13 H 3.555372 4.345409 3.842075 2.196530 2.542364 14 C 3.046607 4.090349 2.848656 2.552742 3.183536 15 H 4.130932 5.173600 3.892611 3.528077 4.077359 16 H 2.757550 3.805605 2.294960 2.850681 3.518128 11 12 13 14 15 11 H 0.000000 12 C 2.130995 0.000000 13 H 2.451407 1.090460 0.000000 14 C 3.295724 1.333572 2.083926 0.000000 15 H 4.172805 2.109718 2.409658 1.085445 0.000000 16 H 3.694077 2.123764 3.071732 1.085475 1.845719 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 -2.651988 0.380278 -0.262442 2 1 0 -3.225117 -0.482599 0.068685 3 1 0 -3.202068 1.168860 -0.767121 4 6 0 -1.337468 0.465728 -0.055497 5 1 0 -0.800565 1.342792 -0.412876 6 6 0 -0.512314 -0.590797 0.633770 7 1 0 -1.157091 -1.442359 0.876512 8 1 0 -0.138363 -0.203772 1.592468 9 6 0 0.683096 -1.089925 -0.199995 10 1 0 1.084960 -2.003269 0.263634 11 1 0 0.323182 -1.402640 -1.189466 12 6 0 1.835015 -0.130831 -0.390715 13 1 0 2.589753 -0.473155 -1.099438 14 6 0 2.030601 1.036320 0.224036 15 1 0 2.916310 1.631961 0.026749 16 1 0 1.327349 1.439546 0.945910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3488212 1.9285774 1.6948073 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6475771862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.43D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002315 -0.000080 0.000328 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624321715 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0102 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 0.000128085 -0.001017952 0.000190367 2 1 -0.000225062 0.000359188 -0.000067043 3 1 -0.000064108 0.000338771 -0.000020784 4 6 0.000750744 0.000984723 0.000277498 5 1 -0.000095560 -0.000275580 -0.000232649 6 6 -0.001095666 -0.000927727 -0.000097258 7 1 0.000423155 0.000151907 -0.000164087 8 1 0.000216323 0.000052927 -0.000077979 9 6 -0.000499682 -0.001206746 0.000334177 10 1 -0.000020452 0.000353975 0.000122206 11 1 0.000192788 0.000430295 0.000241453 12 6 0.000484670 0.000867743 -0.000671841 13 1 -0.000072128 -0.000157083 0.000186837 14 6 0.000512872 0.000403460 0.000436432 15 1 -0.000278245 -0.000128603 -0.000104023 16 1 -0.000357734 -0.000229296 -0.000353306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206746 RMS 0.000462479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842887 RMS 0.000238328 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.05D-05 DEPred=-5.19D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.4546D+00 1.9333D-01 Trust test= 1.16D+00 RLast= 6.44D-02 DXMaxT set to 8.65D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00234 0.00277 0.00446 0.01372 0.01626 Eigenvalues --- 0.02674 0.02723 0.02797 0.03287 0.03765 Eigenvalues --- 0.04217 0.05188 0.05462 0.09291 0.09758 Eigenvalues --- 0.12833 0.12990 0.14485 0.15776 0.15994 Eigenvalues --- 0.16014 0.16046 0.16260 0.20834 0.21151 Eigenvalues --- 0.22010 0.22953 0.28073 0.28733 0.32899 Eigenvalues --- 0.36983 0.37143 0.37210 0.37230 0.37232 Eigenvalues --- 0.37235 0.37241 0.37317 0.37673 0.40450 Eigenvalues --- 0.53979 0.55141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.07125469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20253 -0.20253 Iteration 1 RMS(Cart)= 0.01188738 RMS(Int)= 0.00005227 Iteration 2 RMS(Cart)= 0.00008091 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00021 0.00028 0.00037 0.00065 2.05575 R2 2.05203 0.00008 0.00013 0.00008 0.00020 2.05223 R3 2.51986 -0.00020 -0.00026 -0.00024 -0.00050 2.51936 R4 2.05731 0.00023 0.00026 0.00046 0.00072 2.05803 R5 2.84855 -0.00041 -0.00070 -0.00106 -0.00175 2.84679 R6 2.06993 0.00033 0.00047 0.00057 0.00104 2.07098 R7 2.07761 0.00007 0.00005 -0.00026 -0.00021 2.07740 R8 2.91122 -0.00004 0.00024 0.00043 0.00067 2.91189 R9 2.07925 0.00000 0.00023 -0.00021 0.00003 2.07928 R10 2.07559 0.00037 0.00040 0.00060 0.00100 2.07659 R11 2.85540 -0.00084 -0.00070 -0.00268 -0.00339 2.85201 R12 2.06067 0.00019 0.00025 0.00021 0.00046 2.06113 R13 2.52009 0.00005 -0.00003 0.00013 0.00010 2.52018 R14 2.05119 0.00014 0.00017 0.00020 0.00037 2.05156 R15 2.05125 0.00037 0.00029 0.00091 0.00120 2.05245 A1 2.03840 -0.00048 -0.00129 -0.00258 -0.00387 2.03453 A2 2.12130 0.00027 0.00074 0.00154 0.00229 2.12359 A3 2.12348 0.00021 0.00055 0.00104 0.00159 2.12507 A4 2.07927 -0.00021 -0.00032 -0.00086 -0.00119 2.07809 A5 2.17206 0.00063 0.00122 0.00219 0.00341 2.17548 A6 2.03175 -0.00041 -0.00092 -0.00131 -0.00223 2.02952 A7 1.90075 0.00022 0.00063 0.00163 0.00226 1.90301 A8 1.91579 0.00021 0.00060 0.00234 0.00295 1.91873 A9 1.98710 -0.00021 -0.00061 -0.00194 -0.00254 1.98455 A10 1.85527 -0.00013 -0.00087 -0.00103 -0.00190 1.85336 A11 1.90162 -0.00017 0.00000 -0.00163 -0.00163 1.89999 A12 1.89870 0.00008 0.00021 0.00064 0.00086 1.89956 A13 1.90107 -0.00004 0.00012 -0.00066 -0.00053 1.90054 A14 1.90237 0.00005 -0.00045 0.00012 -0.00033 1.90204 A15 2.04229 -0.00043 -0.00028 -0.00294 -0.00322 2.03907 A16 1.83687 -0.00021 -0.00120 -0.00179 -0.00300 1.83387 A17 1.87721 0.00027 0.00128 0.00177 0.00305 1.88026 A18 1.89317 0.00038 0.00043 0.00356 0.00399 1.89716 A19 1.99371 0.00011 0.00032 0.00223 0.00254 1.99625 A20 2.22578 0.00002 0.00029 -0.00156 -0.00129 2.22450 A21 2.06331 -0.00013 -0.00067 -0.00040 -0.00109 2.06223 A22 2.11316 0.00007 0.00032 0.00052 0.00084 2.11400 A23 2.13727 0.00038 0.00102 0.00190 0.00291 2.14018 A24 2.03273 -0.00045 -0.00135 -0.00238 -0.00373 2.02900 D1 3.13041 0.00011 0.00015 0.00321 0.00336 3.13377 D2 0.00509 0.00002 0.00165 0.00151 0.00316 0.00825 D3 -0.01367 0.00005 0.00045 0.00216 0.00261 -0.01106 D4 -3.13899 -0.00004 0.00196 0.00045 0.00241 -3.13658 D5 0.05414 0.00007 -0.00049 -0.02126 -0.02174 0.03240 D6 -1.97035 -0.00002 -0.00014 -0.02225 -0.02239 -1.99274 D7 2.17981 -0.00014 -0.00044 -0.02347 -0.02391 2.15589 D8 -3.07158 -0.00002 0.00098 -0.02292 -0.02194 -3.09352 D9 1.18711 -0.00011 0.00133 -0.02391 -0.02259 1.16452 D10 -0.94592 -0.00022 0.00103 -0.02514 -0.02411 -0.97003 D11 -2.91619 0.00020 -0.00151 0.01466 0.01316 -2.90303 D12 -0.92073 -0.00004 -0.00311 0.01226 0.00915 -0.91158 D13 1.23439 0.00018 -0.00312 0.01496 0.01185 1.24624 D14 -0.79101 0.00021 -0.00111 0.01425 0.01314 -0.77786 D15 1.20445 -0.00003 -0.00271 0.01185 0.00914 1.21358 D16 -2.92361 0.00019 -0.00272 0.01455 0.01183 -2.91178 D17 1.22459 0.00001 -0.00203 0.01249 0.01047 1.23505 D18 -3.06315 -0.00023 -0.00363 0.01009 0.00646 -3.05668 D19 -0.90802 -0.00001 -0.00364 0.01279 0.00916 -0.89886 D20 -2.99857 -0.00001 0.00174 0.00452 0.00626 -2.99231 D21 0.17341 -0.00014 0.00479 -0.00624 -0.00145 0.17195 D22 1.13969 0.00013 0.00074 0.00602 0.00677 1.14646 D23 -1.97152 -0.00001 0.00379 -0.00474 -0.00095 -1.97247 D24 -0.83875 0.00005 0.00129 0.00547 0.00676 -0.83199 D25 2.33323 -0.00009 0.00433 -0.00529 -0.00096 2.33227 D26 3.10987 0.00021 -0.00245 0.01069 0.00824 3.11811 D27 -0.02504 0.00001 -0.00044 0.00349 0.00305 -0.02199 D28 -0.00027 0.00006 0.00069 -0.00048 0.00021 -0.00006 D29 -3.13518 -0.00013 0.00271 -0.00769 -0.00498 -3.14016 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.039901 0.001800 NO RMS Displacement 0.011882 0.001200 NO Predicted change in Energy=-2.184953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.959980 5.476455 0.418906 2 1 0 -4.437875 6.409035 0.216110 3 1 0 -6.021275 5.551351 0.636683 4 6 0 -4.329256 4.302099 0.397380 5 1 0 -4.892025 3.395239 0.614068 6 6 0 -2.861345 4.123510 0.109701 7 1 0 -2.404523 5.108032 -0.042141 8 1 0 -2.728292 3.575081 -0.833703 9 6 0 -2.096500 3.386264 1.225887 10 1 0 -1.016009 3.512452 1.060693 11 1 0 -2.298724 3.882223 2.185406 12 6 0 -2.368912 1.909608 1.377591 13 1 0 -1.923410 1.458501 2.265096 14 6 0 -3.056611 1.122484 0.549306 15 1 0 -3.171866 0.061715 0.749557 16 1 0 -3.528778 1.494732 -0.355198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087854 0.000000 3 H 1.085994 1.849232 0.000000 4 C 1.333187 2.117507 2.116795 0.000000 5 H 2.091451 3.073693 2.434037 1.089063 0.000000 6 C 2.516016 2.778559 3.507363 1.506458 2.215497 7 H 2.622720 2.427719 3.706511 2.132441 3.090621 8 H 3.188211 3.472186 4.112349 2.146441 2.609622 9 C 3.635882 3.954596 4.520909 2.551545 2.861707 10 H 4.452427 4.562091 5.421215 3.470034 3.903423 11 H 3.569927 3.852125 4.363704 2.737954 3.071069 12 C 4.511664 5.086697 5.210661 3.244654 3.025916 13 H 5.364059 5.918502 6.016282 4.166835 3.910182 14 C 4.753618 5.474169 5.330265 3.428216 2.922046 15 H 5.711926 6.494291 6.186112 4.409585 3.753623 16 H 4.301360 5.030231 4.863386 3.014706 2.531767 6 7 8 9 10 6 C 0.000000 7 H 1.095913 0.000000 8 H 1.099312 1.755374 0.000000 9 C 1.540906 2.160384 2.162573 0.000000 10 H 2.164034 2.385391 2.554324 1.100306 0.000000 11 H 2.164096 2.544752 3.064944 1.098884 1.745585 12 C 2.598346 3.499547 2.791554 1.509217 2.121292 13 H 3.553551 4.344409 3.838007 2.196858 2.548073 14 C 3.039332 4.081621 2.834738 2.550349 3.183948 15 H 4.123593 5.165358 3.879073 3.526462 4.080700 16 H 2.751740 3.797091 2.279824 2.851166 3.519936 11 12 13 14 15 11 H 0.000000 12 C 2.132768 0.000000 13 H 2.453903 1.090703 0.000000 14 C 3.296570 1.333623 2.083504 0.000000 15 H 4.173765 2.110420 2.409671 1.085640 0.000000 16 H 3.697000 2.126022 3.073184 1.086111 1.844290 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 -2.649304 0.375681 -0.268792 2 1 0 -3.222713 -0.489975 0.055656 3 1 0 -3.200831 1.160754 -0.777575 4 6 0 -1.337588 0.468722 -0.049399 5 1 0 -0.803968 1.351350 -0.399080 6 6 0 -0.508416 -0.581468 0.642692 7 1 0 -1.150221 -1.432025 0.898946 8 1 0 -0.125134 -0.188765 1.595250 9 6 0 0.677954 -1.088637 -0.199743 10 1 0 1.075334 -2.005749 0.260329 11 1 0 0.308101 -1.400942 -1.186263 12 6 0 1.831550 -0.135323 -0.395053 13 1 0 2.579222 -0.474501 -1.113090 14 6 0 2.033519 1.030338 0.220572 15 1 0 2.916457 1.627755 0.015317 16 1 0 1.337460 1.436224 0.948855 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3573339 1.9295631 1.6990937 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7296348791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001601 -0.000602 0.000507 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624344618 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0102 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 0.000047139 -0.000175023 0.000019680 2 1 -0.000019462 0.000046251 -0.000008356 3 1 -0.000034549 0.000039976 -0.000007021 4 6 0.000171369 0.000277564 0.000051656 5 1 -0.000016821 -0.000057986 -0.000089898 6 6 -0.000230148 0.000069363 -0.000035034 7 1 0.000046807 0.000024828 -0.000017452 8 1 0.000044886 -0.000002523 -0.000009442 9 6 -0.000068155 -0.000255321 0.000081511 10 1 0.000051872 0.000109035 -0.000010717 11 1 -0.000002243 0.000019214 0.000000031 12 6 -0.000048800 0.000081644 -0.000086199 13 1 0.000048839 -0.000057889 -0.000028178 14 6 -0.000014001 0.000043988 0.000137597 15 1 0.000023868 -0.000052927 -0.000037879 16 1 -0.000000602 -0.000110193 0.000039701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277564 RMS 0.000088723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467769 RMS 0.000104107 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.29D-05 DEPred=-2.18D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.4546D+00 2.0311D-01 Trust test= 1.05D+00 RLast= 6.77D-02 DXMaxT set to 8.65D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00201 0.00249 0.00502 0.01368 0.01619 Eigenvalues --- 0.02672 0.02764 0.02821 0.03305 0.03650 Eigenvalues --- 0.04165 0.05049 0.05328 0.08953 0.09683 Eigenvalues --- 0.12907 0.13314 0.13684 0.15744 0.15977 Eigenvalues --- 0.16009 0.16052 0.16244 0.20367 0.20777 Eigenvalues --- 0.22086 0.23331 0.28103 0.28787 0.33784 Eigenvalues --- 0.37001 0.37154 0.37214 0.37230 0.37235 Eigenvalues --- 0.37236 0.37271 0.37315 0.37793 0.41111 Eigenvalues --- 0.53935 0.55144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.88816931D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04804 -0.03367 -0.01437 Iteration 1 RMS(Cart)= 0.00970221 RMS(Int)= 0.00004975 Iteration 2 RMS(Cart)= 0.00006462 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00003 0.00005 0.00009 0.00014 2.05589 R2 2.05223 0.00004 0.00002 0.00011 0.00013 2.05236 R3 2.51936 -0.00007 -0.00004 -0.00019 -0.00023 2.51913 R4 2.05803 0.00004 0.00005 0.00016 0.00021 2.05824 R5 2.84679 -0.00013 -0.00013 -0.00055 -0.00068 2.84611 R6 2.07098 0.00004 0.00008 0.00014 0.00023 2.07120 R7 2.07740 0.00002 -0.00001 0.00006 0.00005 2.07745 R8 2.91189 0.00017 0.00005 0.00074 0.00079 2.91268 R9 2.07928 0.00007 0.00002 0.00013 0.00015 2.07942 R10 2.07659 0.00001 0.00008 0.00013 0.00021 2.07680 R11 2.85201 0.00009 -0.00021 -0.00022 -0.00043 2.85158 R12 2.06113 0.00002 0.00004 0.00011 0.00015 2.06128 R13 2.52018 -0.00002 0.00000 -0.00012 -0.00012 2.52006 R14 2.05156 0.00004 0.00003 0.00013 0.00016 2.05172 R15 2.05245 -0.00007 0.00008 -0.00017 -0.00010 2.05236 A1 2.03453 -0.00005 -0.00028 -0.00032 -0.00060 2.03393 A2 2.12359 0.00003 0.00016 0.00010 0.00026 2.12385 A3 2.12507 0.00003 0.00012 0.00023 0.00034 2.12541 A4 2.07809 -0.00002 -0.00008 -0.00033 -0.00041 2.07768 A5 2.17548 0.00010 0.00025 0.00040 0.00065 2.17612 A6 2.02952 -0.00008 -0.00017 -0.00004 -0.00021 2.02931 A7 1.90301 -0.00004 0.00015 -0.00025 -0.00010 1.90291 A8 1.91873 -0.00001 0.00018 0.00015 0.00033 1.91906 A9 1.98455 0.00016 -0.00017 0.00142 0.00126 1.98581 A10 1.85336 0.00001 -0.00015 0.00018 0.00003 1.85339 A11 1.89999 -0.00008 -0.00008 -0.00109 -0.00117 1.89882 A12 1.89956 -0.00004 0.00006 -0.00050 -0.00045 1.89911 A13 1.90054 -0.00022 -0.00002 -0.00137 -0.00139 1.89915 A14 1.90204 -0.00011 -0.00005 -0.00063 -0.00068 1.90137 A15 2.03907 0.00047 -0.00017 0.00239 0.00221 2.04128 A16 1.83387 0.00005 -0.00023 -0.00044 -0.00067 1.83320 A17 1.88026 -0.00007 0.00024 0.00008 0.00032 1.88058 A18 1.89716 -0.00014 0.00022 -0.00031 -0.00008 1.89708 A19 1.99625 -0.00015 0.00015 -0.00092 -0.00078 1.99548 A20 2.22450 0.00037 -0.00004 0.00185 0.00180 2.22630 A21 2.06223 -0.00023 -0.00010 -0.00093 -0.00103 2.06119 A22 2.11400 -0.00003 0.00006 -0.00019 -0.00013 2.11387 A23 2.14018 0.00011 0.00021 0.00065 0.00086 2.14105 A24 2.02900 -0.00008 -0.00027 -0.00046 -0.00074 2.02827 D1 3.13377 0.00003 0.00017 0.00136 0.00153 3.13530 D2 0.00825 -0.00001 0.00027 -0.00083 -0.00056 0.00769 D3 -0.01106 0.00001 0.00016 0.00106 0.00122 -0.00985 D4 -3.13658 -0.00003 0.00025 -0.00113 -0.00087 -3.13746 D5 0.03240 0.00000 -0.00108 -0.01144 -0.01252 0.01988 D6 -1.99274 0.00002 -0.00109 -0.01160 -0.01269 -2.00543 D7 2.15589 -0.00003 -0.00118 -0.01206 -0.01324 2.14265 D8 -3.09352 -0.00004 -0.00098 -0.01358 -0.01456 -3.10808 D9 1.16452 -0.00002 -0.00099 -0.01373 -0.01473 1.14979 D10 -0.97003 -0.00007 -0.00109 -0.01419 -0.01528 -0.98531 D11 -2.90303 0.00009 0.00053 0.00321 0.00374 -2.89930 D12 -0.91158 -0.00003 0.00022 0.00164 0.00186 -0.90973 D13 1.24624 0.00003 0.00035 0.00249 0.00284 1.24907 D14 -0.77786 0.00009 0.00055 0.00306 0.00361 -0.77426 D15 1.21358 -0.00004 0.00025 0.00148 0.00173 1.21531 D16 -2.91178 0.00003 0.00038 0.00233 0.00271 -2.90907 D17 1.23505 0.00003 0.00036 0.00241 0.00277 1.23783 D18 -3.05668 -0.00009 0.00005 0.00084 0.00089 -3.05579 D19 -0.89886 -0.00003 0.00018 0.00169 0.00187 -0.89699 D20 -2.99231 -0.00008 0.00042 -0.01407 -0.01365 -3.00595 D21 0.17195 -0.00006 0.00027 -0.01362 -0.01335 0.15860 D22 1.14646 -0.00006 0.00038 -0.01401 -0.01363 1.13282 D23 -1.97247 -0.00003 0.00022 -0.01356 -0.01334 -1.98581 D24 -0.83199 0.00000 0.00042 -0.01339 -0.01298 -0.84497 D25 2.33227 0.00002 0.00026 -0.01294 -0.01268 2.31959 D26 3.11811 -0.00005 0.00022 -0.00083 -0.00060 3.11750 D27 -0.02199 -0.00001 0.00012 0.00091 0.00102 -0.02097 D28 -0.00006 -0.00003 0.00006 -0.00036 -0.00030 -0.00037 D29 -3.14016 0.00001 -0.00005 0.00137 0.00132 -3.13884 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.045547 0.001800 NO RMS Displacement 0.009712 0.001200 NO Predicted change in Energy=-4.638618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.958255 5.477765 0.422455 2 1 0 -4.433342 6.411967 0.234507 3 1 0 -6.020680 5.552459 0.635070 4 6 0 -4.329880 4.302558 0.389332 5 1 0 -4.896415 3.394217 0.589965 6 6 0 -2.861367 4.123587 0.106899 7 1 0 -2.403729 5.108143 -0.043115 8 1 0 -2.724780 3.575166 -0.836037 9 6 0 -2.098687 3.386705 1.225382 10 1 0 -1.018125 3.517320 1.063621 11 1 0 -2.305339 3.882214 2.184317 12 6 0 -2.365884 1.909309 1.376902 13 1 0 -1.909990 1.458307 2.259266 14 6 0 -3.059244 1.120185 0.555368 15 1 0 -3.168308 0.058781 0.756185 16 1 0 -3.541354 1.490100 -0.344777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087929 0.000000 3 H 1.086061 1.849012 0.000000 4 C 1.333066 2.117612 2.116942 0.000000 5 H 2.091186 3.073695 2.433930 1.089173 0.000000 6 C 2.516012 2.779222 3.507406 1.506098 2.215120 7 H 2.622781 2.428242 3.706708 2.132144 3.090602 8 H 3.192506 3.480328 4.115434 2.146386 2.604271 9 C 3.632403 3.947741 4.518958 2.552643 2.868988 10 H 4.447366 4.553034 5.417656 3.469724 3.909046 11 H 3.562008 3.837943 4.358169 2.738142 3.081197 12 C 4.512787 5.084622 5.213482 3.249649 3.037731 13 H 5.368598 5.916562 6.024771 4.176396 3.931036 14 C 4.755252 5.476683 5.331182 3.430682 2.923631 15 H 5.716702 6.498879 6.191218 4.415141 3.760201 16 H 4.300899 5.035473 4.859004 3.011745 2.517061 6 7 8 9 10 6 C 0.000000 7 H 1.096032 0.000000 8 H 1.099341 1.755510 0.000000 9 C 1.541323 2.159973 2.162627 0.000000 10 H 2.163427 2.382326 2.554352 1.100382 0.000000 11 H 2.164045 2.544412 3.064759 1.098995 1.745287 12 C 2.600277 3.500060 2.793025 1.508990 2.121391 13 H 3.555491 4.343506 3.837431 2.196189 2.542544 14 C 3.043140 4.085546 2.841620 2.551216 3.189160 15 H 4.127764 5.169092 3.885467 3.526941 4.084029 16 H 2.757109 3.804659 2.292517 2.853734 3.529857 11 12 13 14 15 11 H 0.000000 12 C 2.132590 0.000000 13 H 2.457081 1.090783 0.000000 14 C 3.294033 1.333561 2.082878 0.000000 15 H 4.171680 2.110362 2.408586 1.085726 0.000000 16 H 3.694084 2.126416 3.073011 1.086060 1.843896 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 -2.648580 0.374277 -0.273335 2 1 0 -3.220309 -0.497689 0.037133 3 1 0 -3.200567 1.162021 -0.777616 4 6 0 -1.339219 0.471540 -0.042726 5 1 0 -0.808042 1.361504 -0.377559 6 6 0 -0.509594 -0.580811 0.644741 7 1 0 -1.151387 -1.432145 0.898943 8 1 0 -0.124789 -0.191564 1.598136 9 6 0 0.675922 -1.087456 -0.199973 10 1 0 1.069295 -2.008046 0.256768 11 1 0 0.304532 -1.395315 -1.187436 12 6 0 1.833368 -0.138673 -0.392797 13 1 0 2.585418 -0.485582 -1.102643 14 6 0 2.035722 1.030873 0.215150 15 1 0 2.922810 1.622893 0.011712 16 1 0 1.337322 1.445418 0.936202 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3565072 1.9283062 1.6975001 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6851467805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 0.000048 0.000260 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624349121 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0102 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 -0.000021369 0.000060800 -0.000002291 2 1 0.000005530 -0.000011188 0.000000586 3 1 0.000012603 -0.000009470 0.000009109 4 6 0.000000033 -0.000064642 -0.000047645 5 1 0.000001570 0.000026398 0.000022234 6 6 0.000021324 0.000034888 -0.000011291 7 1 0.000002491 -0.000019896 0.000011159 8 1 -0.000019961 -0.000010988 -0.000001227 9 6 -0.000058268 -0.000001371 0.000039819 10 1 0.000015522 -0.000010011 0.000002454 11 1 0.000001686 -0.000026322 -0.000001036 12 6 0.000024869 0.000027299 -0.000019194 13 1 -0.000000767 0.000010054 0.000000841 14 6 0.000002905 -0.000018594 -0.000017174 15 1 0.000009918 0.000010005 0.000002712 16 1 0.000001914 0.000003038 0.000010944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064642 RMS 0.000022353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040343 RMS 0.000016017 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -4.50D-06 DEPred=-4.64D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.4546D+00 1.4394D-01 Trust test= 9.71D-01 RLast= 4.80D-02 DXMaxT set to 8.65D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00190 0.00280 0.00522 0.01414 0.01635 Eigenvalues --- 0.02675 0.02757 0.02821 0.03318 0.03732 Eigenvalues --- 0.04137 0.05022 0.05332 0.09071 0.09780 Eigenvalues --- 0.12882 0.13214 0.13741 0.15790 0.15969 Eigenvalues --- 0.16007 0.16051 0.16273 0.20188 0.21127 Eigenvalues --- 0.22086 0.23225 0.28018 0.28884 0.33884 Eigenvalues --- 0.37002 0.37180 0.37213 0.37230 0.37235 Eigenvalues --- 0.37241 0.37264 0.37316 0.37824 0.40953 Eigenvalues --- 0.54010 0.55176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.79852040D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97382 0.05477 -0.05248 0.02389 Iteration 1 RMS(Cart)= 0.00297583 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00001 -0.00002 0.00000 -0.00001 2.05587 R2 2.05236 -0.00001 -0.00001 -0.00002 -0.00003 2.05233 R3 2.51913 0.00004 0.00002 0.00004 0.00007 2.51920 R4 2.05824 -0.00002 -0.00002 0.00001 -0.00001 2.05823 R5 2.84611 0.00000 0.00005 -0.00012 -0.00007 2.84605 R6 2.07120 -0.00002 -0.00003 0.00000 -0.00004 2.07116 R7 2.07745 0.00000 -0.00001 0.00000 -0.00001 2.07744 R8 2.91268 0.00002 -0.00003 0.00010 0.00007 2.91275 R9 2.07942 0.00001 -0.00003 0.00009 0.00006 2.07948 R10 2.07680 -0.00001 -0.00002 -0.00001 -0.00003 2.07676 R11 2.85158 -0.00004 0.00000 -0.00020 -0.00020 2.85138 R12 2.06128 0.00000 -0.00002 0.00002 0.00000 2.06128 R13 2.52006 0.00000 0.00001 -0.00002 -0.00001 2.52006 R14 2.05172 -0.00001 -0.00001 -0.00002 -0.00003 2.05169 R15 2.05236 -0.00001 0.00000 -0.00001 0.00000 2.05235 A1 2.03393 0.00001 0.00006 -0.00002 0.00004 2.03396 A2 2.12385 -0.00001 -0.00003 0.00001 -0.00002 2.12383 A3 2.12541 -0.00001 -0.00003 0.00001 -0.00001 2.12539 A4 2.07768 0.00000 0.00001 -0.00007 -0.00005 2.07762 A5 2.17612 -0.00004 -0.00006 -0.00003 -0.00010 2.17603 A6 2.02931 0.00003 0.00005 0.00009 0.00014 2.02944 A7 1.90291 -0.00001 -0.00001 0.00007 0.00006 1.90297 A8 1.91906 -0.00001 0.00000 -0.00004 -0.00004 1.91903 A9 1.98581 0.00002 -0.00003 -0.00001 -0.00004 1.98577 A10 1.85339 0.00001 0.00005 -0.00002 0.00003 1.85342 A11 1.89882 -0.00001 -0.00002 -0.00003 -0.00005 1.89877 A12 1.89911 0.00000 0.00001 0.00003 0.00004 1.89915 A13 1.89915 0.00000 0.00001 -0.00008 -0.00007 1.89908 A14 1.90137 0.00000 0.00006 0.00020 0.00026 1.90163 A15 2.04128 0.00004 -0.00012 0.00022 0.00010 2.04139 A16 1.83320 0.00001 0.00007 -0.00021 -0.00013 1.83307 A17 1.88058 -0.00004 -0.00007 -0.00014 -0.00021 1.88037 A18 1.89708 -0.00001 0.00007 -0.00005 0.00002 1.89710 A19 1.99548 -0.00002 0.00005 -0.00014 -0.00009 1.99539 A20 2.22630 0.00002 -0.00012 0.00019 0.00007 2.22637 A21 2.06119 0.00000 0.00007 -0.00007 0.00001 2.06120 A22 2.11387 -0.00001 -0.00001 -0.00002 -0.00003 2.11384 A23 2.14105 0.00000 -0.00006 0.00008 0.00002 2.14107 A24 2.02827 0.00001 0.00007 -0.00006 0.00001 2.02827 D1 3.13530 -0.00001 0.00004 -0.00054 -0.00050 3.13480 D2 0.00769 0.00001 -0.00009 0.00086 0.00077 0.00846 D3 -0.00985 0.00000 -0.00001 -0.00023 -0.00024 -0.01009 D4 -3.13746 0.00002 -0.00014 0.00117 0.00103 -3.13643 D5 0.01988 0.00000 -0.00024 0.00089 0.00065 0.02053 D6 -2.00543 0.00000 -0.00029 0.00090 0.00060 -2.00483 D7 2.14265 -0.00001 -0.00028 0.00090 0.00061 2.14326 D8 -3.10808 0.00002 -0.00036 0.00226 0.00189 -3.10619 D9 1.14979 0.00002 -0.00042 0.00226 0.00185 1.15164 D10 -0.98531 0.00001 -0.00041 0.00226 0.00185 -0.98346 D11 -2.89930 0.00001 0.00046 0.00351 0.00397 -2.89533 D12 -0.90973 0.00002 0.00058 0.00333 0.00391 -0.90582 D13 1.24907 0.00003 0.00063 0.00360 0.00423 1.25331 D14 -0.77426 0.00000 0.00041 0.00358 0.00399 -0.77027 D15 1.21531 0.00001 0.00054 0.00339 0.00393 1.21924 D16 -2.90907 0.00002 0.00059 0.00367 0.00425 -2.90482 D17 1.23783 0.00000 0.00047 0.00355 0.00402 1.24184 D18 -3.05579 0.00001 0.00059 0.00337 0.00396 -3.05184 D19 -0.89699 0.00003 0.00064 0.00364 0.00428 -0.89271 D20 -3.00595 -0.00001 0.00033 -0.00212 -0.00179 -3.00774 D21 0.15860 0.00000 -0.00026 -0.00130 -0.00156 0.15704 D22 1.13282 0.00000 0.00046 -0.00206 -0.00159 1.13123 D23 -1.98581 0.00000 -0.00012 -0.00124 -0.00136 -1.98717 D24 -0.84497 0.00001 0.00038 -0.00173 -0.00134 -0.84631 D25 2.31959 0.00002 -0.00021 -0.00091 -0.00111 2.31848 D26 3.11750 -0.00001 0.00054 -0.00093 -0.00039 3.11712 D27 -0.02097 -0.00001 0.00011 -0.00057 -0.00046 -0.02143 D28 -0.00037 0.00000 -0.00007 -0.00008 -0.00015 -0.00052 D29 -3.13884 0.00000 -0.00050 0.00028 -0.00022 -3.13906 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008414 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-3.345795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.957757 5.479956 0.421545 2 1 0 -4.431965 6.413067 0.230701 3 1 0 -6.019734 5.556428 0.635669 4 6 0 -4.330825 4.303887 0.390296 5 1 0 -4.898123 3.396775 0.594289 6 6 0 -2.862746 4.122714 0.107194 7 1 0 -2.403918 5.106453 -0.044399 8 1 0 -2.727471 3.572849 -0.835082 9 6 0 -2.100319 3.386370 1.226253 10 1 0 -1.019743 3.518882 1.065914 11 1 0 -2.308807 3.880800 2.185326 12 6 0 -2.364933 1.908477 1.376410 13 1 0 -1.907939 1.457475 2.258202 14 6 0 -3.057006 1.118853 0.554276 15 1 0 -3.163856 0.057037 0.754014 16 1 0 -3.540239 1.488759 -0.345267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087922 0.000000 3 H 1.086044 1.849011 0.000000 4 C 1.333102 2.117626 2.116950 0.000000 5 H 2.091182 3.073681 2.433891 1.089170 0.000000 6 C 2.515948 2.779103 3.507334 1.506063 2.215176 7 H 2.622728 2.428146 3.706628 2.132145 3.090627 8 H 3.192233 3.479660 4.115421 2.146326 2.604963 9 C 3.632577 3.948239 4.518822 2.552610 2.868309 10 H 4.446232 4.551609 5.416328 3.469288 3.908858 11 H 3.561623 3.839366 4.356620 2.736730 3.077375 12 C 4.515525 5.086904 5.216686 3.251944 3.040361 13 H 5.371691 5.919405 6.028340 4.178697 3.933280 14 C 4.759169 5.479408 5.336333 3.434231 2.929204 15 H 5.721597 6.502390 6.197850 4.419258 3.766569 16 H 4.304302 5.037432 4.863749 3.015132 2.523319 6 7 8 9 10 6 C 0.000000 7 H 1.096013 0.000000 8 H 1.099335 1.755508 0.000000 9 C 1.541360 2.159956 2.162683 0.000000 10 H 2.163428 2.380991 2.555980 1.100414 0.000000 11 H 2.164256 2.546162 3.064797 1.098977 1.745209 12 C 2.600303 3.499609 2.791463 1.508886 2.121166 13 H 3.555558 4.343156 3.835994 2.196034 2.541622 14 C 3.043156 4.084836 2.839191 2.551164 3.189412 15 H 4.127805 5.168324 3.882859 3.526837 4.083977 16 H 2.757071 3.803874 2.289965 2.853765 3.530684 11 12 13 14 15 11 H 0.000000 12 C 2.132499 0.000000 13 H 2.457339 1.090781 0.000000 14 C 3.293703 1.333557 2.082878 0.000000 15 H 4.171442 2.110328 2.408554 1.085710 0.000000 16 H 3.693533 2.126424 3.073017 1.086059 1.843885 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 -2.650317 0.372998 -0.272329 2 1 0 -3.221236 -0.497855 0.042696 3 1 0 -3.203337 1.158414 -0.779066 4 6 0 -1.340552 0.471570 -0.044384 5 1 0 -0.810174 1.360115 -0.384207 6 6 0 -0.509395 -0.578204 0.645093 7 1 0 -1.150258 -1.429204 0.902656 8 1 0 -0.123584 -0.185857 1.596802 9 6 0 0.675324 -1.086610 -0.199747 10 1 0 1.067245 -2.007878 0.256952 11 1 0 0.303676 -1.393912 -1.187266 12 6 0 1.834380 -0.139906 -0.392301 13 1 0 2.586639 -0.488848 -1.100926 14 6 0 2.038071 1.029895 0.214702 15 1 0 2.926490 1.620065 0.011783 16 1 0 1.339479 1.446498 0.934378 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3698659 1.9257403 1.6961656 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648235920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000666 -0.000080 0.000087 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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. SCF Done: E(RB3LYP) = -234.624349250 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0102 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 -0.000006528 0.000015997 -0.000001444 2 1 0.000006404 -0.000008907 -0.000000067 3 1 -0.000002980 -0.000008367 -0.000009214 4 6 -0.000001042 -0.000003286 0.000044036 5 1 0.000003046 -0.000009967 -0.000010599 6 6 0.000026756 0.000017224 -0.000023308 7 1 -0.000014424 -0.000004631 0.000004536 8 1 0.000008249 -0.000002139 -0.000000079 9 6 -0.000005903 0.000022390 0.000004580 10 1 -0.000002475 -0.000014837 0.000000937 11 1 -0.000005304 -0.000000664 0.000001011 12 6 0.000009142 -0.000011362 -0.000018468 13 1 -0.000001884 0.000004449 0.000003106 14 6 -0.000013728 -0.000004020 -0.000011617 15 1 -0.000002761 0.000002443 0.000009801 16 1 0.000003435 0.000005677 0.000006789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044036 RMS 0.000011704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037022 RMS 0.000009152 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.29D-07 DEPred=-3.35D-07 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.33D-02 DXMaxT set to 8.65D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00195 0.00286 0.00633 0.01468 0.01699 Eigenvalues --- 0.02677 0.02808 0.02843 0.03365 0.03698 Eigenvalues --- 0.04256 0.05069 0.05353 0.09070 0.09743 Eigenvalues --- 0.12949 0.13296 0.13800 0.15816 0.15951 Eigenvalues --- 0.16003 0.16046 0.16287 0.20058 0.21501 Eigenvalues --- 0.21993 0.23481 0.28080 0.28897 0.34060 Eigenvalues --- 0.36999 0.37159 0.37216 0.37230 0.37236 Eigenvalues --- 0.37248 0.37293 0.37320 0.37858 0.41152 Eigenvalues --- 0.53991 0.55163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.95492732D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68568 0.31220 -0.00390 -0.00427 0.01030 Iteration 1 RMS(Cart)= 0.00090139 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 0.00000 -0.00001 0.00000 -0.00001 2.05586 R2 2.05233 0.00000 0.00000 0.00000 0.00000 2.05232 R3 2.51920 0.00000 0.00000 0.00001 0.00000 2.51920 R4 2.05823 0.00000 -0.00002 0.00000 -0.00001 2.05822 R5 2.84605 0.00000 0.00007 -0.00002 0.00005 2.84609 R6 2.07116 -0.00001 -0.00002 -0.00001 -0.00003 2.07113 R7 2.07744 0.00000 0.00000 0.00001 0.00001 2.07745 R8 2.91275 -0.00001 -0.00004 0.00000 -0.00004 2.91271 R9 2.07948 0.00000 -0.00003 0.00002 -0.00002 2.07947 R10 2.07676 0.00000 -0.00002 0.00001 0.00000 2.07676 R11 2.85138 0.00000 0.00012 -0.00008 0.00004 2.85142 R12 2.06128 0.00000 -0.00001 0.00001 0.00000 2.06127 R13 2.52006 0.00000 0.00000 0.00000 0.00000 2.52006 R14 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R15 2.05235 -0.00001 -0.00002 -0.00001 -0.00003 2.05232 A1 2.03396 0.00001 0.00008 0.00001 0.00009 2.03406 A2 2.12383 -0.00001 -0.00005 -0.00002 -0.00006 2.12376 A3 2.12539 0.00000 -0.00003 0.00000 -0.00003 2.12536 A4 2.07762 0.00001 0.00004 0.00000 0.00004 2.07766 A5 2.17603 0.00000 -0.00005 0.00002 -0.00004 2.17599 A6 2.02944 -0.00001 0.00002 -0.00001 0.00000 2.02945 A7 1.90297 0.00001 -0.00007 0.00002 -0.00005 1.90293 A8 1.91903 0.00001 -0.00004 0.00004 0.00000 1.91903 A9 1.98577 -0.00004 0.00006 -0.00011 -0.00005 1.98572 A10 1.85342 0.00000 0.00005 0.00003 0.00008 1.85350 A11 1.89877 0.00002 0.00003 0.00004 0.00006 1.89884 A12 1.89915 0.00000 -0.00003 -0.00001 -0.00003 1.89911 A13 1.89908 0.00001 0.00002 0.00004 0.00006 1.89914 A14 1.90163 0.00001 -0.00006 0.00005 -0.00001 1.90162 A15 2.04139 -0.00002 0.00000 -0.00001 -0.00002 2.04137 A16 1.83307 0.00000 0.00012 -0.00001 0.00011 1.83318 A17 1.88037 0.00000 -0.00002 -0.00006 -0.00008 1.88029 A18 1.89710 0.00000 -0.00005 0.00000 -0.00005 1.89704 A19 1.99539 -0.00001 0.00000 -0.00006 -0.00006 1.99533 A20 2.22637 0.00000 -0.00003 0.00008 0.00005 2.22642 A21 2.06120 0.00000 0.00004 -0.00002 0.00002 2.06122 A22 2.11384 -0.00001 -0.00001 -0.00003 -0.00004 2.11380 A23 2.14107 0.00000 -0.00008 0.00004 -0.00004 2.14103 A24 2.02827 0.00001 0.00009 -0.00001 0.00008 2.02836 D1 3.13480 0.00001 0.00013 0.00005 0.00017 3.13497 D2 0.00846 -0.00001 -0.00034 0.00004 -0.00031 0.00816 D3 -0.01009 0.00000 0.00004 0.00001 0.00005 -0.01004 D4 -3.13643 -0.00001 -0.00043 0.00001 -0.00043 -3.13686 D5 0.02053 0.00001 -0.00002 0.00046 0.00044 0.02097 D6 -2.00483 0.00000 -0.00002 0.00039 0.00037 -2.00446 D7 2.14326 0.00001 0.00000 0.00045 0.00045 2.14371 D8 -3.10619 0.00000 -0.00048 0.00045 -0.00003 -3.10622 D9 1.15164 -0.00001 -0.00048 0.00038 -0.00010 1.15154 D10 -0.98346 0.00000 -0.00046 0.00044 -0.00002 -0.98348 D11 -2.89533 -0.00001 -0.00126 0.00005 -0.00121 -2.89654 D12 -0.90582 0.00000 -0.00113 0.00008 -0.00105 -0.90687 D13 1.25331 -0.00001 -0.00125 0.00011 -0.00114 1.25217 D14 -0.77027 -0.00001 -0.00128 0.00002 -0.00126 -0.77153 D15 1.21924 0.00000 -0.00116 0.00006 -0.00110 1.21814 D16 -2.90482 -0.00001 -0.00128 0.00008 -0.00119 -2.90601 D17 1.24184 -0.00001 -0.00123 0.00008 -0.00115 1.24069 D18 -3.05184 0.00000 -0.00110 0.00011 -0.00099 -3.05282 D19 -0.89271 0.00000 -0.00122 0.00014 -0.00108 -0.89379 D20 -3.00774 0.00000 0.00046 -0.00038 0.00009 -3.00766 D21 0.15704 -0.00001 0.00028 -0.00049 -0.00020 0.15684 D22 1.13123 0.00000 0.00045 -0.00037 0.00008 1.13131 D23 -1.98717 -0.00001 0.00027 -0.00048 -0.00021 -1.98738 D24 -0.84631 0.00000 0.00034 -0.00032 0.00002 -0.84629 D25 2.31848 -0.00001 0.00016 -0.00043 -0.00027 2.31821 D26 3.11712 0.00001 0.00020 0.00013 0.00033 3.11744 D27 -0.02143 0.00000 0.00015 0.00010 0.00024 -0.02118 D28 -0.00052 0.00000 0.00001 0.00002 0.00003 -0.00049 D29 -3.13906 -0.00001 -0.00004 -0.00001 -0.00006 -3.13912 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002721 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-5.896348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.957977 5.479258 0.421514 2 1 0 -4.432488 6.412621 0.231116 3 1 0 -6.020099 5.555136 0.635122 4 6 0 -4.330483 4.303486 0.390214 5 1 0 -4.897436 3.396027 0.593577 6 6 0 -2.862250 4.123091 0.107277 7 1 0 -2.403866 5.107116 -0.043682 8 1 0 -2.726569 3.573735 -0.835245 9 6 0 -2.099796 3.386448 1.226092 10 1 0 -1.019209 3.518394 1.065425 11 1 0 -2.307850 3.880928 2.185230 12 6 0 -2.365016 1.908650 1.376338 13 1 0 -1.907993 1.457525 2.258049 14 6 0 -3.057861 1.119323 0.554569 15 1 0 -3.165295 0.057616 0.754567 16 1 0 -3.541194 1.489429 -0.344820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087914 0.000000 3 H 1.086043 1.849058 0.000000 4 C 1.333105 2.117585 2.116934 0.000000 5 H 2.091201 3.073662 2.433896 1.089163 0.000000 6 C 2.515950 2.779016 3.507333 1.506088 2.215196 7 H 2.622666 2.427996 3.706567 2.132120 3.090601 8 H 3.192122 3.479448 4.115249 2.146352 2.604953 9 C 3.632685 3.948310 4.518986 2.552570 2.868267 10 H 4.446741 4.552263 5.416861 3.469411 3.908742 11 H 3.562096 3.839547 4.357362 2.737094 3.078059 12 C 4.514907 5.086426 5.215927 3.251268 3.039434 13 H 5.371182 5.918996 6.027746 4.178129 3.932560 14 C 4.757854 5.478433 5.334583 3.432998 2.927275 15 H 5.720038 6.501221 6.195716 4.417899 3.764468 16 H 4.302706 5.036262 4.861608 3.013664 2.520932 6 7 8 9 10 6 C 0.000000 7 H 1.095997 0.000000 8 H 1.099341 1.755553 0.000000 9 C 1.541339 2.159973 2.162644 0.000000 10 H 2.163448 2.381477 2.555521 1.100406 0.000000 11 H 2.164230 2.545743 3.064794 1.098974 1.745277 12 C 2.600290 3.499736 2.791833 1.508908 2.121118 13 H 3.555513 4.343198 3.836258 2.196011 2.541549 14 C 3.043182 4.085108 2.839978 2.551213 3.189455 15 H 4.127822 5.168600 3.883694 3.526861 4.084031 16 H 2.757088 3.804190 2.290952 2.853782 3.530708 11 12 13 14 15 11 H 0.000000 12 C 2.132477 0.000000 13 H 2.457248 1.090779 0.000000 14 C 3.293636 1.333558 2.082888 0.000000 15 H 4.171298 2.110302 2.408530 1.085708 0.000000 16 H 3.693448 2.126388 3.072994 1.086043 1.843920 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 -2.649852 0.373442 -0.272440 2 1 0 -3.221013 -0.497603 0.041589 3 1 0 -3.202543 1.159596 -0.778389 4 6 0 -1.340107 0.471425 -0.044113 5 1 0 -0.809415 1.360227 -0.382746 6 6 0 -0.509482 -0.579168 0.644812 7 1 0 -1.150649 -1.430285 0.901161 8 1 0 -0.124081 -0.187785 1.597091 9 6 0 0.675602 -1.086862 -0.199906 10 1 0 1.068003 -2.007955 0.256715 11 1 0 0.304265 -1.394123 -1.187551 12 6 0 1.834221 -0.139524 -0.392144 13 1 0 2.586692 -0.487994 -1.100773 14 6 0 2.037163 1.030400 0.214872 15 1 0 2.925206 1.621119 0.011912 16 1 0 1.338262 1.446531 0.934499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3659532 1.9265657 1.6965145 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6717090359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000039 -0.000047 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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. SCF Done: E(RB3LYP) = -234.624349330 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0102 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 -0.000002246 0.000000884 -0.000001512 2 1 0.000001165 -0.000000330 0.000000753 3 1 -0.000000208 -0.000001016 -0.000001343 4 6 -0.000000420 0.000003328 0.000005162 5 1 0.000001393 -0.000002944 -0.000000416 6 6 0.000003611 -0.000000015 -0.000002006 7 1 -0.000000801 -0.000001239 -0.000000257 8 1 0.000002484 0.000000161 0.000000115 9 6 -0.000003016 -0.000000202 -0.000001633 10 1 0.000001591 0.000000650 0.000004607 11 1 -0.000000087 -0.000000618 0.000002497 12 6 -0.000002739 0.000002235 -0.000005244 13 1 0.000000688 -0.000000451 0.000001986 14 6 -0.000001112 -0.000002316 0.000000050 15 1 0.000000753 -0.000000199 -0.000000047 16 1 -0.000001054 0.000002074 -0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005244 RMS 0.000002013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008305 RMS 0.000002171 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -8.03D-08 DEPred=-5.90D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.58D-03 DXMaxT set to 8.65D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00199 0.00277 0.00621 0.01465 0.01708 Eigenvalues --- 0.02682 0.02801 0.02854 0.03365 0.03743 Eigenvalues --- 0.04194 0.05114 0.05337 0.09084 0.09685 Eigenvalues --- 0.12867 0.13321 0.13890 0.15808 0.15903 Eigenvalues --- 0.15996 0.16049 0.16269 0.20141 0.20732 Eigenvalues --- 0.21826 0.23328 0.28055 0.28897 0.33733 Eigenvalues --- 0.37001 0.37109 0.37208 0.37230 0.37234 Eigenvalues --- 0.37247 0.37293 0.37333 0.37795 0.41116 Eigenvalues --- 0.53990 0.55143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.67846124D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19538 -0.14335 -0.05343 0.00235 -0.00095 Iteration 1 RMS(Cart)= 0.00016658 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00000 0.00000 0.00000 0.00000 2.05586 R2 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R3 2.51920 0.00000 0.00000 0.00000 0.00000 2.51920 R4 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R5 2.84609 0.00000 0.00001 0.00001 0.00001 2.84611 R6 2.07113 0.00000 -0.00001 0.00000 -0.00001 2.07113 R7 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R8 2.91271 0.00000 0.00000 0.00000 -0.00001 2.91270 R9 2.07947 0.00000 0.00000 0.00000 0.00000 2.07947 R10 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 R11 2.85142 0.00000 0.00000 0.00000 0.00000 2.85142 R12 2.06127 0.00000 0.00000 0.00001 0.00001 2.06128 R13 2.52006 0.00000 0.00000 0.00000 0.00000 2.52006 R14 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R15 2.05232 0.00000 0.00000 0.00001 0.00000 2.05233 A1 2.03406 0.00000 0.00002 0.00000 0.00001 2.03407 A2 2.12376 0.00000 -0.00001 0.00000 -0.00001 2.12375 A3 2.12536 0.00000 -0.00001 0.00000 -0.00001 2.12535 A4 2.07766 0.00000 0.00000 0.00000 0.00001 2.07767 A5 2.17599 0.00000 -0.00001 0.00002 0.00001 2.17600 A6 2.02945 0.00000 0.00001 -0.00002 -0.00002 2.02943 A7 1.90293 0.00000 0.00000 0.00001 0.00001 1.90294 A8 1.91903 0.00000 0.00000 0.00001 0.00002 1.91904 A9 1.98572 -0.00001 -0.00002 -0.00003 -0.00004 1.98567 A10 1.85350 0.00000 0.00002 -0.00001 0.00000 1.85350 A11 1.89884 0.00000 0.00001 0.00003 0.00004 1.89887 A12 1.89911 0.00000 0.00000 -0.00002 -0.00002 1.89909 A13 1.89914 0.00000 0.00001 0.00003 0.00004 1.89918 A14 1.90162 0.00000 0.00001 0.00000 0.00001 1.90163 A15 2.04137 -0.00001 0.00000 -0.00002 -0.00003 2.04135 A16 1.83318 0.00000 0.00001 -0.00003 -0.00001 1.83316 A17 1.88029 0.00000 -0.00002 0.00003 0.00000 1.88030 A18 1.89704 0.00000 -0.00001 0.00000 -0.00001 1.89703 A19 1.99533 0.00000 -0.00001 0.00000 -0.00002 1.99531 A20 2.22642 0.00000 0.00001 0.00001 0.00002 2.22644 A21 2.06122 0.00000 0.00000 -0.00001 0.00000 2.06122 A22 2.11380 0.00000 -0.00001 0.00000 -0.00001 2.11378 A23 2.14103 0.00000 -0.00001 0.00001 0.00000 2.14103 A24 2.02836 0.00000 0.00001 0.00000 0.00001 2.02837 D1 3.13497 0.00000 0.00001 -0.00002 -0.00001 3.13496 D2 0.00816 0.00000 -0.00002 -0.00003 -0.00004 0.00811 D3 -0.01004 0.00000 0.00000 0.00001 0.00000 -0.01004 D4 -3.13686 0.00000 -0.00003 -0.00001 -0.00003 -3.13689 D5 0.02097 0.00000 0.00012 0.00014 0.00025 0.02122 D6 -2.00446 0.00000 0.00010 0.00014 0.00024 -2.00422 D7 2.14371 0.00000 0.00012 0.00017 0.00028 2.14399 D8 -3.10622 0.00000 0.00009 0.00013 0.00022 -3.10599 D9 1.15154 0.00000 0.00008 0.00013 0.00020 1.15174 D10 -0.98348 0.00000 0.00009 0.00015 0.00025 -0.98323 D11 -2.89654 0.00000 -0.00002 0.00008 0.00006 -2.89648 D12 -0.90687 0.00000 0.00000 0.00006 0.00006 -0.90680 D13 1.25217 0.00000 0.00000 0.00003 0.00004 1.25221 D14 -0.77153 0.00000 -0.00003 0.00010 0.00007 -0.77146 D15 1.21814 0.00000 0.00000 0.00008 0.00007 1.21822 D16 -2.90601 0.00000 0.00000 0.00005 0.00005 -2.90596 D17 1.24069 0.00000 -0.00001 0.00009 0.00008 1.24077 D18 -3.05282 0.00000 0.00002 0.00007 0.00009 -3.05273 D19 -0.89379 0.00000 0.00002 0.00004 0.00006 -0.89372 D20 -3.00766 0.00000 -0.00005 -0.00012 -0.00017 -3.00783 D21 0.15684 0.00000 -0.00010 -0.00009 -0.00019 0.15665 D22 1.13131 0.00000 -0.00004 -0.00017 -0.00021 1.13110 D23 -1.98738 0.00000 -0.00009 -0.00014 -0.00023 -1.98761 D24 -0.84629 0.00000 -0.00004 -0.00015 -0.00019 -0.84648 D25 2.31821 0.00000 -0.00009 -0.00012 -0.00021 2.31800 D26 3.11744 0.00000 0.00005 -0.00005 0.00001 3.11745 D27 -0.02118 0.00000 0.00003 -0.00002 0.00001 -0.02118 D28 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D29 -3.13912 0.00000 -0.00003 0.00001 -0.00001 -3.13913 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.617879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3331 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0892 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5061 -DE/DX = 0.0 ! ! R6 R(6,7) 1.096 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0993 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5413 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R10 R(9,11) 1.099 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3336 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5428 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6827 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7742 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.0412 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.6751 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2787 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0296 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9523 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.7732 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1978 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7953 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.8111 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.8125 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9547 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.9621 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.0334 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7327 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6926 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.324 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.5644 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.0993 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1116 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.6718 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2164 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6207 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4673 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.5753 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7286 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.2015 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -114.847 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 122.8255 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -177.973 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 65.9784 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.349 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -165.9595 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.9597 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.7439 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -44.2054 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 69.7944 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -166.502 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 71.0863 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -174.9139 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -51.2103 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -172.326 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 8.9863 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.8194 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -113.8683 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -48.4888 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 132.8235 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6163 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.2137 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0282 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.957977 5.479258 0.421514 2 1 0 -4.432488 6.412621 0.231116 3 1 0 -6.020099 5.555136 0.635122 4 6 0 -4.330483 4.303486 0.390214 5 1 0 -4.897436 3.396027 0.593577 6 6 0 -2.862250 4.123091 0.107277 7 1 0 -2.403866 5.107116 -0.043682 8 1 0 -2.726569 3.573735 -0.835245 9 6 0 -2.099796 3.386448 1.226092 10 1 0 -1.019209 3.518394 1.065425 11 1 0 -2.307850 3.880928 2.185230 12 6 0 -2.365016 1.908650 1.376338 13 1 0 -1.907993 1.457525 2.258049 14 6 0 -3.057861 1.119323 0.554569 15 1 0 -3.165295 0.057616 0.754567 16 1 0 -3.541194 1.489429 -0.344820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087914 0.000000 3 H 1.086043 1.849058 0.000000 4 C 1.333105 2.117585 2.116934 0.000000 5 H 2.091201 3.073662 2.433896 1.089163 0.000000 6 C 2.515950 2.779016 3.507333 1.506088 2.215196 7 H 2.622666 2.427996 3.706567 2.132120 3.090601 8 H 3.192122 3.479448 4.115249 2.146352 2.604953 9 C 3.632685 3.948310 4.518986 2.552570 2.868267 10 H 4.446741 4.552263 5.416861 3.469411 3.908742 11 H 3.562096 3.839547 4.357362 2.737094 3.078059 12 C 4.514907 5.086426 5.215927 3.251268 3.039434 13 H 5.371182 5.918996 6.027746 4.178129 3.932560 14 C 4.757854 5.478433 5.334583 3.432998 2.927275 15 H 5.720038 6.501221 6.195716 4.417899 3.764468 16 H 4.302706 5.036262 4.861608 3.013664 2.520932 6 7 8 9 10 6 C 0.000000 7 H 1.095997 0.000000 8 H 1.099341 1.755553 0.000000 9 C 1.541339 2.159973 2.162644 0.000000 10 H 2.163448 2.381477 2.555521 1.100406 0.000000 11 H 2.164230 2.545743 3.064794 1.098974 1.745277 12 C 2.600290 3.499736 2.791833 1.508908 2.121118 13 H 3.555513 4.343198 3.836258 2.196011 2.541549 14 C 3.043182 4.085108 2.839978 2.551213 3.189455 15 H 4.127822 5.168600 3.883694 3.526861 4.084031 16 H 2.757088 3.804190 2.290952 2.853782 3.530708 11 12 13 14 15 11 H 0.000000 12 C 2.132477 0.000000 13 H 2.457248 1.090779 0.000000 14 C 3.293636 1.333558 2.082888 0.000000 15 H 4.171298 2.110302 2.408530 1.085708 0.000000 16 H 3.693448 2.126388 3.072994 1.086043 1.843920 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 -2.649852 0.373442 -0.272440 2 1 0 -3.221013 -0.497603 0.041589 3 1 0 -3.202543 1.159596 -0.778389 4 6 0 -1.340107 0.471425 -0.044113 5 1 0 -0.809415 1.360227 -0.382746 6 6 0 -0.509482 -0.579168 0.644812 7 1 0 -1.150649 -1.430285 0.901161 8 1 0 -0.124081 -0.187785 1.597091 9 6 0 0.675602 -1.086862 -0.199906 10 1 0 1.068003 -2.007955 0.256715 11 1 0 0.304265 -1.394123 -1.187551 12 6 0 1.834221 -0.139524 -0.392144 13 1 0 2.586692 -0.487994 -1.100773 14 6 0 2.037163 1.030400 0.214872 15 1 0 2.925206 1.621119 0.011912 16 1 0 1.338262 1.446531 0.934499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3659532 1.9265657 1.6965145 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18980 -10.18920 -10.18638 -10.18357 -10.17533 Alpha occ. eigenvalues -- -10.17350 -0.80970 -0.76381 -0.70879 -0.64003 Alpha occ. eigenvalues -- -0.55600 -0.53296 -0.47989 -0.44971 -0.43406 Alpha occ. eigenvalues -- -0.42377 -0.39159 -0.37130 -0.35393 -0.33683 Alpha occ. eigenvalues -- -0.32726 -0.25432 -0.24819 Alpha virt. eigenvalues -- 0.02273 0.02564 0.10214 0.11795 0.13479 Alpha virt. eigenvalues -- 0.14131 0.15388 0.16985 0.18412 0.19506 Alpha virt. eigenvalues -- 0.19829 0.21789 0.22518 0.29934 0.30048 Alpha virt. eigenvalues -- 0.36761 0.38891 0.47988 0.50050 0.52845 Alpha virt. eigenvalues -- 0.55460 0.55817 0.58724 0.60269 0.63373 Alpha virt. eigenvalues -- 0.64656 0.65574 0.67215 0.68009 0.69573 Alpha virt. eigenvalues -- 0.70895 0.76514 0.81363 0.83258 0.83817 Alpha virt. eigenvalues -- 0.84651 0.86715 0.89128 0.89831 0.91808 Alpha virt. eigenvalues -- 0.92472 0.94232 0.95550 0.99198 1.06727 Alpha virt. eigenvalues -- 1.11058 1.13258 1.21974 1.23019 1.35172 Alpha virt. eigenvalues -- 1.36591 1.38973 1.40984 1.44937 1.48771 Alpha virt. eigenvalues -- 1.51795 1.62341 1.70269 1.76374 1.77975 Alpha virt. eigenvalues -- 1.83186 1.83436 1.88912 1.90667 1.91698 Alpha virt. eigenvalues -- 1.94086 1.99097 2.01232 2.02870 2.06368 Alpha virt. eigenvalues -- 2.12574 2.13131 2.15301 2.18094 2.19546 Alpha virt. eigenvalues -- 2.22284 2.24406 2.30333 2.32461 2.37647 Alpha virt. eigenvalues -- 2.40654 2.43909 2.45022 2.47148 2.50133 Alpha virt. eigenvalues -- 2.52135 2.55020 2.56661 2.61757 2.64306 Alpha virt. eigenvalues -- 2.65542 2.69770 2.74630 2.75336 2.76399 Alpha virt. eigenvalues -- 2.83030 2.84818 2.90077 2.90526 3.03139 Alpha virt. eigenvalues -- 3.03666 3.24739 3.26757 3.29308 3.32505 Alpha virt. eigenvalues -- 3.40818 3.44855 3.45219 3.53559 3.66435 Alpha virt. eigenvalues -- 3.68508 4.18275 4.20420 4.37905 4.44469 Alpha virt. eigenvalues -- 4.59126 4.69448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905351 0.379744 0.375093 0.675926 -0.042154 -0.039546 2 H 0.379744 0.611736 -0.046165 -0.034985 0.006109 -0.013152 3 H 0.375093 -0.046165 0.605119 -0.024899 -0.008918 0.005116 4 C 0.675926 -0.034985 -0.024899 4.747658 0.380121 0.398946 5 H -0.042154 0.006109 -0.008918 0.380121 0.624286 -0.057744 6 C -0.039546 -0.013152 0.005116 0.398946 -0.057744 4.933011 7 H -0.007994 0.007137 0.000069 -0.039216 0.005528 0.374608 8 H -0.000170 0.000195 -0.000221 -0.038877 -0.002417 0.375371 9 C -0.001306 0.000222 -0.000123 -0.046258 -0.003012 0.358897 10 H -0.000012 -0.000019 0.000004 0.005008 0.000062 -0.030067 11 H 0.001425 0.000076 -0.000054 -0.003262 -0.000437 -0.039130 12 C 0.000194 0.000002 0.000003 -0.003101 0.004694 -0.041981 13 H -0.000002 0.000000 0.000000 0.000003 -0.000064 0.004302 14 C 0.000146 -0.000003 0.000002 -0.001913 0.002918 -0.006710 15 H 0.000000 0.000000 0.000000 0.000049 -0.000031 -0.000056 16 H 0.000012 0.000000 -0.000001 -0.000185 0.000881 0.004602 7 8 9 10 11 12 1 C -0.007994 -0.000170 -0.001306 -0.000012 0.001425 0.000194 2 H 0.007137 0.000195 0.000222 -0.000019 0.000076 0.000002 3 H 0.000069 -0.000221 -0.000123 0.000004 -0.000054 0.000003 4 C -0.039216 -0.038877 -0.046258 0.005008 -0.003262 -0.003101 5 H 0.005528 -0.002417 -0.003012 0.000062 -0.000437 0.004694 6 C 0.374608 0.375371 0.358897 -0.030067 -0.039130 -0.041981 7 H 0.632894 -0.034915 -0.030192 -0.005257 -0.001866 0.004567 8 H -0.034915 0.632414 -0.042475 -0.002711 0.006415 -0.007232 9 C -0.030192 -0.042475 4.959575 0.367100 0.369850 0.384576 10 H -0.005257 -0.002711 0.367100 0.631246 -0.037848 -0.035403 11 H -0.001866 0.006415 0.369850 -0.037848 0.630118 -0.035177 12 C 0.004567 -0.007232 0.384576 -0.035403 -0.035177 4.755817 13 H -0.000154 0.000042 -0.049919 -0.000448 -0.003364 0.376155 14 C 0.000163 0.003032 -0.050344 -0.000843 0.002433 0.684473 15 H -0.000002 -0.000054 0.005767 -0.000167 -0.000154 -0.023301 16 H -0.000124 0.002036 -0.013751 0.000179 0.000124 -0.034709 13 14 15 16 1 C -0.000002 0.000146 0.000000 0.000012 2 H 0.000000 -0.000003 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 -0.000001 4 C 0.000003 -0.001913 0.000049 -0.000185 5 H -0.000064 0.002918 -0.000031 0.000881 6 C 0.004302 -0.006710 -0.000056 0.004602 7 H -0.000154 0.000163 -0.000002 -0.000124 8 H 0.000042 0.003032 -0.000054 0.002036 9 C -0.049919 -0.050344 0.005767 -0.013751 10 H -0.000448 -0.000843 -0.000167 0.000179 11 H -0.003364 0.002433 -0.000154 0.000124 12 C 0.376155 0.684473 -0.023301 -0.034709 13 H 0.640451 -0.046157 -0.010248 0.006316 14 C -0.046157 4.899295 0.375537 0.381347 15 H -0.010248 0.375537 0.604190 -0.046052 16 H 0.006316 0.381347 -0.046052 0.605784 Mulliken charges: 1 1 C -0.246708 2 H 0.089103 3 H 0.094976 4 C -0.015015 5 H 0.090178 6 C -0.226469 7 H 0.094753 8 H 0.109566 9 C -0.208607 10 H 0.109177 11 H 0.110850 12 C -0.029577 13 H 0.083087 14 C -0.243376 15 H 0.094522 16 H 0.093540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062628 4 C 0.075163 6 C -0.022151 9 C 0.011420 12 C 0.053511 14 C -0.055314 Electronic spatial extent (au): = 761.2472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2367 Y= -0.4247 Z= -0.0071 Tot= 0.4863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9920 YY= -36.7541 ZZ= -39.0929 XY= 0.4104 XZ= -0.6253 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0457 YY= 1.1922 ZZ= -1.1466 XY= 0.4104 XZ= -0.6253 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0623 YYY= -0.6249 ZZZ= 0.6392 XYY= 0.8308 XXY= 0.5307 XXZ= -5.3711 XZZ= 1.4589 YZZ= -0.8250 YYZ= 0.1979 XYZ= 3.4176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.0500 YYYY= -201.7855 ZZZZ= -97.8580 XXXY= 9.2540 XXXZ= -6.0107 YYYX= 0.6290 YYYZ= -1.6755 ZZZX= -2.1163 ZZZY= 1.7491 XXYY= -149.4967 XXZZ= -146.8777 YYZZ= -49.8112 XXYZ= -5.3052 YYXZ= 3.1126 ZZXY= -1.8138 N-N= 2.176717090359D+02 E-N=-9.773807565007D+02 KE= 2.322446410728D+02 1\1\GINC-CX1-1-10-4\FOpt\RB3LYP\6-31G(d,p)\C6H10\SCAN-USER-1\19-Oct-20 15\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine \\Title Card Required\\0,1\C,-4.9579769727,5.4792579531,0.4215135958\H ,-4.4324877422,6.4126212337,0.2311158017\H,-6.0200994586,5.5551355615, 0.6351220598\C,-4.3304825717,4.3034863873,0.3902137578\H,-4.8974358854 ,3.396026674,0.5935770943\C,-2.8622500953,4.1230911358,0.1072770166\H, -2.4038661224,5.1071160875,-0.0436819619\H,-2.7265685211,3.5737349135, -0.8352450917\C,-2.0997961068,3.3864475608,1.2260915084\H,-1.019208615 ,3.5183944158,1.0654254183\H,-2.3078499059,3.8809281448,2.1852304051\C ,-2.3650159557,1.9086495427,1.3763380006\H,-1.9079925538,1.4575252938, 2.258049094\C,-3.0578612545,1.1193226875,0.5545688035\H,-3.165295426,0 .0576157318,0.7545665978\H,-3.5411935531,1.4894288265,-0.3448200502\\V ersion=ES64L-G09RevD.01\State=1-A\HF=-234.6243493\RMSD=1.771e-09\RMSF= 2.013e-06\Dipole=0.1826486,0.0067191,0.0564999\Quadrupole=0.1515865,0. 4670778,-0.6186643,0.650665,0.5175153,-0.2506718\PG=C01 [X(C6H10)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 20 minutes 23.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:16:05 2015.