Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003420/Gau-25312.inp" -scrdir="/home/scan-user-1/run/10003420/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25313. 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.618618.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 -2.57825 3.77374 -2.52582 H -3.28996 4.5668 -2.62283 H -2.22204 3.265 -3.39714 C -2.128 3.41361 -1.29938 H -1.41629 2.62054 -1.20237 C -2.64067 4.1458 -0.04533 H -3.70223 4.03175 0.02528 H -2.3975 5.18548 -0.11495 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) 60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 120.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 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 -2.578252 3.773735 -2.525819 2 1 0 -3.289961 4.566805 -2.622830 3 1 0 -2.222041 3.265004 -3.397143 4 6 0 -2.127998 3.413610 -1.299382 5 1 0 -1.416288 2.620541 -1.202371 6 6 0 -2.640674 4.145804 -0.045327 7 1 0 -3.702233 4.031751 0.025275 8 1 0 -2.397504 5.185478 -0.114947 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 2.799641 2.732895 3.806813 2.148263 2.953671 8 H 2.799641 2.732895 3.806812 2.148263 2.953671 9 C 3.788348 4.176161 4.619597 2.514809 2.641096 10 H 4.024562 4.538974 4.735285 2.732978 2.608418 11 H 4.619597 4.825404 5.533496 3.444314 3.695852 12 C 4.210884 4.766024 4.860258 2.948875 2.729890 13 H 5.008851 5.676047 5.531502 3.717379 3.229528 14 C 4.094088 4.549172 4.708372 3.109335 3.078055 15 H 4.832467 5.348139 5.291189 3.944430 3.748139 16 H 3.625518 3.864234 4.351233 2.878331 3.199490 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.791962 4.322095 2.272510 2.483995 14 C 2.827019 2.569607 3.870547 2.509019 3.327561 15 H 3.870547 3.581719 4.925447 3.490808 4.210284 16 H 2.461624 1.852819 3.450187 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 -2.471936 -0.498864 -0.070251 2 1 0 -2.877876 -0.218113 0.879113 3 1 0 -3.042285 -1.112868 -0.735533 4 6 0 -1.235425 -0.076784 -0.430052 5 1 0 -0.829485 -0.357535 -1.379416 6 6 0 -0.414549 0.806923 0.527458 7 1 0 -0.251582 0.282235 1.445632 8 1 0 -0.949675 1.712368 0.724207 9 6 0 0.941955 1.142624 -0.119690 10 1 0 0.778987 1.667312 -1.037865 11 1 0 1.512304 1.756629 0.545592 12 6 0 1.712135 -0.160539 -0.402863 13 1 0 2.393110 -0.211306 -1.226632 14 6 0 1.527410 -1.243025 0.391284 15 1 0 2.062535 -2.148470 0.194534 16 1 0 0.846435 -1.192258 1.215053 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1823881 2.2926601 1.9254810 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 221.7160770010 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= 3.29D-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) = -234.608487306 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0095 ********************************************************************** 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 -- -10.18700 -10.18198 -10.18185 -10.17981 -10.17222 Alpha occ. eigenvalues -- -10.16691 -0.81043 -0.75429 -0.70432 -0.63372 Alpha occ. eigenvalues -- -0.56042 -0.53726 -0.48248 -0.44660 -0.44166 Alpha occ. eigenvalues -- -0.41531 -0.39586 -0.37116 -0.35044 -0.33325 Alpha occ. eigenvalues -- -0.32847 -0.25432 -0.23687 Alpha virt. eigenvalues -- 0.01475 0.02189 0.11339 0.12069 0.13222 Alpha virt. eigenvalues -- 0.15102 0.15862 0.18316 0.18969 0.20156 Alpha virt. eigenvalues -- 0.20406 0.22839 0.24627 0.28663 0.29914 Alpha virt. eigenvalues -- 0.34273 0.37405 0.49509 0.50522 0.53359 Alpha virt. eigenvalues -- 0.54696 0.56232 0.57721 0.59978 0.61533 Alpha virt. eigenvalues -- 0.64815 0.65817 0.67247 0.67926 0.72216 Alpha virt. eigenvalues -- 0.74284 0.75339 0.82098 0.84907 0.85243 Alpha virt. eigenvalues -- 0.86235 0.87494 0.90140 0.91448 0.91964 Alpha virt. eigenvalues -- 0.93610 0.94823 0.97468 0.99975 1.07103 Alpha virt. eigenvalues -- 1.14433 1.15645 1.21649 1.28533 1.29613 Alpha virt. eigenvalues -- 1.33616 1.38322 1.41329 1.47223 1.47898 Alpha virt. eigenvalues -- 1.52690 1.65689 1.73229 1.76284 1.79003 Alpha virt. eigenvalues -- 1.81558 1.84227 1.88491 1.90869 1.94064 Alpha virt. eigenvalues -- 1.96039 1.98929 2.00503 2.01999 2.04653 Alpha virt. eigenvalues -- 2.12294 2.14043 2.15621 2.17422 2.21520 Alpha virt. eigenvalues -- 2.25670 2.26900 2.33508 2.35589 2.39182 Alpha virt. eigenvalues -- 2.41768 2.47150 2.47845 2.49654 2.51851 Alpha virt. eigenvalues -- 2.52985 2.55701 2.59485 2.60679 2.65542 Alpha virt. eigenvalues -- 2.66472 2.69983 2.75113 2.77063 2.79949 Alpha virt. eigenvalues -- 2.84597 2.86164 2.90333 2.93589 3.01764 Alpha virt. eigenvalues -- 3.04367 3.31081 3.31580 3.35264 3.36852 Alpha virt. eigenvalues -- 3.46434 3.49559 3.51659 3.55502 3.67727 Alpha virt. eigenvalues -- 3.68367 4.18877 4.24593 4.41389 4.43290 Alpha virt. eigenvalues -- 4.56004 4.71457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927307 0.384252 0.374353 0.659131 -0.043253 -0.042741 2 H 0.384252 0.611807 -0.044697 -0.037822 0.006188 -0.012245 3 H 0.374353 -0.044697 0.605658 -0.023691 -0.008292 0.005034 4 C 0.659131 -0.037822 -0.023691 4.782446 0.388090 0.377923 5 H -0.043253 0.006188 -0.008292 0.388090 0.615848 -0.057910 6 C -0.042741 -0.012245 0.005034 0.377923 -0.057910 4.938777 7 H -0.007477 0.002339 -0.000072 -0.042612 0.003768 0.388244 8 H -0.006031 0.002051 -0.000061 -0.034173 0.003514 0.380953 9 C 0.003635 0.000284 -0.000208 -0.040447 -0.004886 0.365763 10 H 0.000286 0.000007 -0.000004 -0.004699 0.001205 -0.039291 11 H -0.000211 0.000000 0.000003 0.004582 0.000317 -0.028741 12 C 0.000372 -0.000007 0.000003 -0.003822 0.004265 -0.046587 13 H -0.000012 0.000000 0.000000 0.000144 -0.000146 0.003924 14 C -0.000403 -0.000029 0.000016 -0.003993 0.001249 -0.009384 15 H -0.000001 0.000001 -0.000001 -0.000070 0.000027 0.000041 16 H 0.000237 -0.000032 -0.000005 0.000757 -0.000196 0.001838 7 8 9 10 11 12 1 C -0.007477 -0.006031 0.003635 0.000286 -0.000211 0.000372 2 H 0.002339 0.002051 0.000284 0.000007 0.000000 -0.000007 3 H -0.000072 -0.000061 -0.000208 -0.000004 0.000003 0.000003 4 C -0.042612 -0.034173 -0.040447 -0.004699 0.004582 -0.003822 5 H 0.003768 0.003514 -0.004886 0.001205 0.000317 0.004265 6 C 0.388244 0.380953 0.365763 -0.039291 -0.028741 -0.046587 7 H 0.616052 -0.032931 -0.034630 0.006205 -0.004161 -0.011492 8 H -0.032931 0.609918 -0.033226 -0.004158 -0.001676 0.005498 9 C -0.034630 -0.033226 4.938032 0.382188 0.374165 0.370860 10 H 0.006205 -0.004158 0.382188 0.627048 -0.036590 -0.036165 11 H -0.004161 -0.001676 0.374165 -0.036590 0.614000 -0.031001 12 C -0.011492 0.005498 0.370860 -0.036165 -0.031001 4.827840 13 H -0.000078 -0.000144 -0.046852 -0.004738 0.002601 0.380857 14 C -0.000193 0.000676 -0.051765 0.004377 -0.005133 0.669639 15 H 0.000087 -0.000013 0.005945 -0.000176 -0.000170 -0.029664 16 H 0.000534 -0.000034 -0.016810 0.000192 0.000774 -0.037876 13 14 15 16 1 C -0.000012 -0.000403 -0.000001 0.000237 2 H 0.000000 -0.000029 0.000001 -0.000032 3 H 0.000000 0.000016 -0.000001 -0.000005 4 C 0.000144 -0.003993 -0.000070 0.000757 5 H -0.000146 0.001249 0.000027 -0.000196 6 C 0.003924 -0.009384 0.000041 0.001838 7 H -0.000078 -0.000193 0.000087 0.000534 8 H -0.000144 0.000676 -0.000013 -0.000034 9 C -0.046852 -0.051765 0.005945 -0.016810 10 H -0.004738 0.004377 -0.000176 0.000192 11 H 0.002601 -0.005133 -0.000170 0.000774 12 C 0.380857 0.669639 -0.029664 -0.037876 13 H 0.626973 -0.045100 -0.008156 0.006220 14 C -0.045100 4.889985 0.378858 0.387838 15 H -0.008156 0.378858 0.602225 -0.042133 16 H 0.006220 0.387838 -0.042133 0.600094 Mulliken charges: 1 1 C -0.249444 2 H 0.087903 3 H 0.091964 4 C -0.021744 5 H 0.090213 6 C -0.225598 7 H 0.116417 8 H 0.109837 9 C -0.212048 10 H 0.104313 11 H 0.111241 12 C -0.062720 13 H 0.084507 14 C -0.216640 15 H 0.093199 16 H 0.098601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069577 4 C 0.068468 6 C 0.000656 9 C 0.003506 12 C 0.021787 14 C -0.024840 Electronic spatial extent (au): = 693.7641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3580 Y= 0.4068 Z= 0.0034 Tot= 0.5419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0660 YY= -37.8261 ZZ= -36.7073 XY= 0.2208 XZ= -1.6026 YZ= 0.4785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1995 YY= 0.0403 ZZ= 1.1592 XY= 0.2208 XZ= -1.6026 YZ= 0.4785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9460 YYY= 1.1817 ZZZ= -0.4780 XYY= 2.9293 XXY= -2.9969 XXZ= -2.1104 XZZ= -0.2838 YZZ= -0.1057 YYZ= 0.3046 XYZ= -1.4592 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -623.3451 YYYY= -224.6279 ZZZZ= -105.6247 XXXY= 7.2048 XXXZ= -14.8206 YYYX= -7.1019 YYYZ= 1.4302 ZZZX= -3.1650 ZZZY= 0.0890 XXYY= -135.7719 XXZZ= -117.3841 YYZZ= -55.6456 XXYZ= 7.7832 YYXZ= 1.8039 ZZXY= 2.7096 N-N= 2.217160770010D+02 E-N=-9.856728496847D+02 KE= 2.323978825334D+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 0.018073613 -0.015568624 0.032884788 2 1 -0.008236758 0.007752883 -0.005136196 3 1 0.001346861 -0.002362875 -0.011790627 4 6 -0.028616875 0.032511244 -0.023037358 5 1 0.007471735 -0.007941832 0.003698581 6 6 0.031669340 -0.025735494 -0.003529721 7 1 -0.015352121 0.004863823 0.000133699 8 1 0.000955181 0.017603838 -0.001310175 9 6 -0.017868884 -0.025361404 -0.015973156 10 1 0.017462190 0.003946063 0.001535446 11 1 -0.001520435 0.008981252 0.016985851 12 6 -0.033014505 0.015255270 -0.013628793 13 1 0.008979951 -0.006304851 0.006376137 14 6 0.034332443 0.003527483 0.018160913 15 1 -0.006290284 -0.009900293 -0.000519019 16 1 -0.009391452 -0.001266482 -0.004850370 ------------------------------------------------------------------- Cartesian Forces: Max 0.034332443 RMS 0.015872953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034774441 RMS 0.010125815 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=-2.60537354D-02 EMin= 2.36824014D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.22309381 RMS(Int)= 0.01130267 Iteration 2 RMS(Cart)= 0.02187651 RMS(Int)= 0.00068579 Iteration 3 RMS(Cart)= 0.00037086 RMS(Int)= 0.00066181 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00066181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01169 0.00000 0.02923 0.02923 2.05124 R2 2.02201 0.01117 0.00000 0.02794 0.02794 2.04995 R3 2.56096 -0.02086 0.00000 -0.03676 -0.03676 2.52420 R4 2.02201 0.01119 0.00000 0.02798 0.02798 2.04999 R5 2.91018 -0.00741 0.00000 -0.02370 -0.02370 2.88648 R6 2.02201 0.01472 0.00000 0.03681 0.03681 2.05882 R7 2.02201 0.01741 0.00000 0.04353 0.04353 2.06553 R8 2.91018 0.00775 0.00000 0.02481 0.02481 2.93499 R9 2.02201 0.01764 0.00000 0.04412 0.04412 2.06612 R10 2.02201 0.01861 0.00000 0.04653 0.04653 2.06854 R11 2.91018 0.00031 0.00000 0.00099 0.00099 2.91117 R12 2.02201 0.01251 0.00000 0.03127 0.03127 2.05328 R13 2.56096 -0.01829 0.00000 -0.03223 -0.03223 2.52873 R14 2.02201 0.01102 0.00000 0.02754 0.02754 2.04955 R15 2.02201 0.00730 0.00000 0.01826 0.01826 2.04026 A1 2.09440 -0.00592 0.00000 -0.03170 -0.03170 2.06269 A2 2.09440 0.00248 0.00000 0.01330 0.01330 2.10769 A3 2.09440 0.00344 0.00000 0.01840 0.01840 2.11279 A4 2.09440 -0.00377 0.00000 -0.01169 -0.01170 2.08269 A5 2.09440 0.01302 0.00000 0.05269 0.05269 2.14708 A6 2.09440 -0.00925 0.00000 -0.04100 -0.04101 2.05339 A7 1.91063 -0.00337 0.00000 0.00398 0.00200 1.91263 A8 1.91063 -0.00559 0.00000 -0.02898 -0.02870 1.88193 A9 1.91063 0.01595 0.00000 0.07567 0.07478 1.98541 A10 1.91063 -0.00085 0.00000 -0.04002 -0.04031 1.87033 A11 1.91063 -0.00195 0.00000 0.00996 0.00840 1.91904 A12 1.91063 -0.00419 0.00000 -0.02060 -0.02009 1.89054 A13 1.91063 -0.00980 0.00000 -0.03648 -0.03710 1.87353 A14 1.91063 -0.00651 0.00000 -0.01029 -0.01165 1.89898 A15 1.91063 0.03477 0.00000 0.15629 0.15503 2.06566 A16 1.91063 0.00205 0.00000 -0.04266 -0.04476 1.86588 A17 1.91063 -0.00942 0.00000 -0.03038 -0.03112 1.87951 A18 1.91063 -0.01110 0.00000 -0.03648 -0.03929 1.87135 A19 2.09440 -0.01821 0.00000 -0.07641 -0.07658 2.01781 A20 2.09440 0.03234 0.00000 0.13092 0.13074 2.22514 A21 2.09440 -0.01412 0.00000 -0.05451 -0.05469 2.03971 A22 2.09440 0.00019 0.00000 0.00101 0.00101 2.09540 A23 2.09440 0.00773 0.00000 0.04137 0.04137 2.13576 A24 2.09440 -0.00792 0.00000 -0.04238 -0.04238 2.05202 D1 -3.14159 -0.00039 0.00000 -0.00619 -0.00616 3.13544 D2 0.00000 -0.00069 0.00000 -0.01421 -0.01424 -0.01424 D3 0.00000 -0.00019 0.00000 -0.00247 -0.00243 -0.00243 D4 3.14159 -0.00050 0.00000 -0.01048 -0.01052 3.13107 D5 1.04720 -0.00386 0.00000 -0.03992 -0.04010 1.00710 D6 -1.04720 0.00267 0.00000 0.02441 0.02410 -1.02310 D7 3.14159 0.00146 0.00000 0.02105 0.02146 -3.12013 D8 -2.09440 -0.00416 0.00000 -0.04793 -0.04806 -2.14246 D9 2.09440 0.00237 0.00000 0.01640 0.01614 2.11053 D10 0.00000 0.00115 0.00000 0.01304 0.01350 0.01350 D11 1.04720 0.00207 0.00000 0.00816 0.00753 1.05473 D12 3.14159 -0.00541 0.00000 -0.07273 -0.07357 3.06803 D13 -1.04720 -0.00169 0.00000 -0.02800 -0.02777 -1.07497 D14 3.14159 0.00651 0.00000 0.06546 0.06561 -3.07599 D15 -1.04720 -0.00097 0.00000 -0.01543 -0.01549 -1.06269 D16 1.04720 0.00275 0.00000 0.02930 0.03030 1.07750 D17 -1.04720 0.00171 0.00000 0.00992 0.00976 -1.03744 D18 1.04720 -0.00577 0.00000 -0.07096 -0.07134 0.97586 D19 3.14159 -0.00205 0.00000 -0.02623 -0.02555 3.11605 D20 2.61799 -0.00070 0.00000 -0.00541 -0.00516 2.61284 D21 -0.52360 -0.00210 0.00000 -0.04187 -0.04146 -0.56506 D22 0.52360 -0.00423 0.00000 -0.03783 -0.03743 0.48616 D23 -2.61799 -0.00563 0.00000 -0.07429 -0.07374 -2.69173 D24 -1.57080 0.00582 0.00000 0.05536 0.05446 -1.51633 D25 1.57080 0.00442 0.00000 0.01889 0.01816 1.58896 D26 3.14159 0.00129 0.00000 0.02936 0.02947 -3.11212 D27 0.00000 0.00108 0.00000 0.02539 0.02551 0.02551 D28 0.00000 -0.00011 0.00000 -0.00711 -0.00722 -0.00722 D29 3.14159 -0.00032 0.00000 -0.01107 -0.01119 3.13041 Item Value Threshold Converged? Maximum Force 0.034774 0.000450 NO RMS Force 0.010126 0.000300 NO Maximum Displacement 0.856737 0.001800 NO RMS Displacement 0.235008 0.001200 NO Predicted change in Energy=-1.469677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496811 3.968904 -2.647684 2 1 0 -3.150114 4.830055 -2.746957 3 1 0 -2.142750 3.487348 -3.552949 4 6 0 -2.143788 3.514529 -1.442221 5 1 0 -1.494361 2.648596 -1.370001 6 6 0 -2.604789 4.165461 -0.139572 7 1 0 -3.693589 4.180424 -0.104126 8 1 0 -2.268037 5.205296 -0.147633 9 6 0 -2.042366 3.480039 1.135609 10 1 0 -0.952175 3.548397 1.088533 11 1 0 -2.359632 4.052527 2.012991 12 6 0 -2.408142 2.006380 1.395912 13 1 0 -1.663924 1.425701 1.933999 14 6 0 -3.544624 1.379532 1.070180 15 1 0 -3.686366 0.337995 1.337418 16 1 0 -4.347491 1.874315 0.544574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085469 0.000000 3 H 1.084785 1.862060 0.000000 4 C 1.335748 2.108468 2.110903 0.000000 5 H 2.092987 3.065337 2.426762 1.084809 0.000000 6 C 2.518119 2.745455 3.510621 1.527459 2.246750 7 H 2.818991 2.775238 3.844455 2.153090 2.964041 8 H 2.798439 2.770443 3.816178 2.133094 2.937596 9 C 3.841721 4.257226 4.689638 2.580055 2.696235 10 H 4.064732 4.602670 4.792134 2.797464 2.673574 11 H 4.663443 4.887383 5.598763 3.503501 3.763555 12 C 4.495557 5.068238 5.172516 3.224810 2.982903 13 H 5.305978 5.975763 5.881008 3.999041 3.527129 14 C 4.650299 5.160648 5.270812 3.582278 3.430538 15 H 5.520832 6.094940 6.018045 4.494030 4.180177 16 H 4.242975 4.583044 4.924678 3.390275 3.522138 6 7 8 9 10 6 C 0.000000 7 H 1.089479 0.000000 8 H 1.093033 1.756261 0.000000 9 C 1.553129 2.180371 2.161978 0.000000 10 H 2.149452 3.055690 2.450492 1.093346 0.000000 11 H 2.169419 2.505589 2.450624 1.094623 1.757756 12 C 2.656692 2.937508 3.554606 1.540526 2.142928 13 H 3.562472 3.982711 4.357003 2.236280 2.393165 14 C 3.179339 3.040754 4.212982 2.583252 3.380105 15 H 4.242736 4.103944 5.282769 3.551887 4.224267 16 H 2.958786 2.483251 3.987319 2.870762 3.824476 11 12 13 14 15 11 H 0.000000 12 C 2.137723 0.000000 13 H 2.718541 1.086547 0.000000 14 C 3.072133 1.338145 2.070108 0.000000 15 H 4.001796 2.102566 2.372611 1.084576 0.000000 16 H 3.294304 2.122096 3.055042 1.079661 1.850937 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 -2.622301 -0.589277 -0.051710 2 1 0 -3.079357 -0.276518 0.881844 3 1 0 -3.187736 -1.245954 -0.704256 4 6 0 -1.395268 -0.178354 -0.383007 5 1 0 -0.958547 -0.509820 -1.319071 6 6 0 -0.565125 0.756159 0.494875 7 1 0 -0.433811 0.310656 1.480395 8 1 0 -1.133591 1.679679 0.631551 9 6 0 0.817999 1.119415 -0.111113 10 1 0 0.634288 1.622319 -1.064393 11 1 0 1.309734 1.846564 0.542838 12 6 0 1.825483 -0.017311 -0.368112 13 1 0 2.506557 0.137945 -1.200350 14 6 0 1.978375 -1.144793 0.336189 15 1 0 2.750037 -1.855996 0.062266 16 1 0 1.357444 -1.383905 1.186446 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6203697 1.9240114 1.6657484 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 215.5485020193 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= 3.56D-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= 0.999085 -0.004354 -0.007752 -0.041824 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) = -234.618726254 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0105 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 0.003264978 -0.004559177 0.005566022 2 1 -0.000754440 0.000977206 -0.002694266 3 1 -0.000895974 0.001263343 -0.001586323 4 6 -0.006417621 0.007306470 0.000528953 5 1 0.001420715 -0.002279580 0.001392329 6 6 0.007620195 -0.014554734 0.001206806 7 1 -0.004722673 0.001143388 0.000078317 8 1 -0.001166283 0.002669205 0.002706239 9 6 -0.003989412 -0.010162863 -0.005184745 10 1 0.002476039 0.000650445 0.002342807 11 1 0.001580335 0.002643665 0.001904241 12 6 -0.005338184 0.008995687 -0.006703483 13 1 0.003213529 0.001235336 0.001496693 14 6 0.009484959 0.004186421 0.002556008 15 1 -0.001988329 -0.000593004 -0.000475452 16 1 -0.003787833 0.001078192 -0.003134146 ------------------------------------------------------------------- Cartesian Forces: Max 0.014554734 RMS 0.004505762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015688254 RMS 0.003403898 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-1.47D-02 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0668D+00 Trust test= 6.97D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01233 0.01239 Eigenvalues --- 0.02678 0.02681 0.02681 0.02683 0.03389 Eigenvalues --- 0.03858 0.05247 0.05358 0.09434 0.10116 Eigenvalues --- 0.12875 0.13372 0.15333 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.20823 0.21989 Eigenvalues --- 0.22020 0.24828 0.28342 0.28519 0.33062 Eigenvalues --- 0.35926 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38400 Eigenvalues --- 0.52960 0.54004 RFO step: Lambda=-3.28925056D-03 EMin= 2.36611761D-03 Quartic linear search produced a step of -0.08846. Iteration 1 RMS(Cart)= 0.09868109 RMS(Int)= 0.00381333 Iteration 2 RMS(Cart)= 0.00525591 RMS(Int)= 0.00008447 Iteration 3 RMS(Cart)= 0.00001395 RMS(Int)= 0.00008359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 0.00148 -0.00259 0.00990 0.00732 2.05856 R2 2.04995 0.00047 -0.00247 0.00719 0.00472 2.05466 R3 2.52420 -0.00238 0.00325 -0.01211 -0.00886 2.51534 R4 2.04999 0.00276 -0.00248 0.01276 0.01028 2.06027 R5 2.88648 -0.00491 0.00210 -0.02053 -0.01843 2.86805 R6 2.05882 0.00474 -0.00326 0.01946 0.01620 2.07502 R7 2.06553 0.00216 -0.00385 0.01466 0.01081 2.07634 R8 2.93499 -0.00886 -0.00219 -0.02271 -0.02491 2.91008 R9 2.06612 0.00241 -0.00390 0.01539 0.01148 2.07761 R10 2.06854 0.00245 -0.00412 0.01601 0.01190 2.08043 R11 2.91117 -0.01569 -0.00009 -0.04932 -0.04941 2.86176 R12 2.05328 0.00228 -0.00277 0.01230 0.00953 2.06281 R13 2.52873 -0.00508 0.00285 -0.01565 -0.01280 2.51593 R14 2.04955 0.00071 -0.00244 0.00769 0.00525 2.05480 R15 2.04026 0.00484 -0.00161 0.01568 0.01407 2.05433 A1 2.06269 -0.00324 0.00280 -0.02431 -0.02151 2.04119 A2 2.10769 0.00203 -0.00118 0.01398 0.01280 2.12049 A3 2.11279 0.00120 -0.00163 0.01034 0.00871 2.12151 A4 2.08269 -0.00113 0.00104 -0.00528 -0.00425 2.07844 A5 2.14708 0.00474 -0.00466 0.03022 0.02555 2.17263 A6 2.05339 -0.00361 0.00363 -0.02489 -0.02127 2.03212 A7 1.91263 0.00004 -0.00018 -0.00201 -0.00200 1.91063 A8 1.88193 0.00266 0.00254 0.01867 0.02121 1.90314 A9 1.98541 -0.00123 -0.00661 0.01197 0.00542 1.99083 A10 1.87033 -0.00097 0.00357 -0.01793 -0.01439 1.85594 A11 1.91904 0.00086 -0.00074 0.00057 -0.00007 1.91897 A12 1.89054 -0.00135 0.00178 -0.01294 -0.01132 1.87922 A13 1.87353 0.00521 0.00328 0.02405 0.02754 1.90108 A14 1.89898 0.00192 0.00103 -0.00547 -0.00441 1.89457 A15 2.06566 -0.01125 -0.01371 -0.01470 -0.02829 2.03737 A16 1.86588 -0.00279 0.00396 -0.01849 -0.01435 1.85153 A17 1.87951 0.00275 0.00275 0.00828 0.01130 1.89081 A18 1.87135 0.00461 0.00348 0.00501 0.00850 1.87985 A19 2.01781 -0.00086 0.00677 -0.02358 -0.01688 2.00093 A20 2.22514 -0.00442 -0.01157 0.00912 -0.00252 2.22262 A21 2.03971 0.00529 0.00484 0.01512 0.01988 2.05959 A22 2.09540 0.00201 -0.00009 0.01144 0.01130 2.10670 A23 2.13576 0.00006 -0.00366 0.00854 0.00484 2.14060 A24 2.05202 -0.00207 0.00375 -0.01992 -0.01622 2.03580 D1 3.13544 -0.00004 0.00054 -0.00377 -0.00325 3.13219 D2 -0.01424 0.00006 0.00126 0.00336 0.00464 -0.00960 D3 -0.00243 -0.00011 0.00022 -0.00554 -0.00535 -0.00778 D4 3.13107 0.00000 0.00093 0.00159 0.00254 3.13361 D5 1.00710 0.00002 0.00355 -0.00068 0.00289 1.00999 D6 -1.02310 -0.00033 -0.00213 0.01133 0.00929 -1.01380 D7 -3.12013 0.00029 -0.00190 0.00713 0.00516 -3.11497 D8 -2.14246 0.00013 0.00425 0.00642 0.01066 -2.13180 D9 2.11053 -0.00022 -0.00143 0.01842 0.01706 2.12760 D10 0.01350 0.00040 -0.00119 0.01423 0.01293 0.02643 D11 1.05473 0.00040 -0.00067 0.01023 0.00956 1.06429 D12 3.06803 0.00083 0.00651 -0.00158 0.00491 3.07294 D13 -1.07497 0.00032 0.00246 -0.01048 -0.00796 -1.08293 D14 -3.07599 0.00022 -0.00580 0.01669 0.01081 -3.06517 D15 -1.06269 0.00066 0.00137 0.00488 0.00616 -1.05652 D16 1.07750 0.00014 -0.00268 -0.00402 -0.00670 1.07080 D17 -1.03744 -0.00124 -0.00086 -0.01193 -0.01277 -1.05021 D18 0.97586 -0.00080 0.00631 -0.02374 -0.01742 0.95844 D19 3.11605 -0.00132 0.00226 -0.03264 -0.03029 3.08576 D20 2.61284 0.00160 0.00046 0.14087 0.14141 2.75424 D21 -0.56506 0.00195 0.00367 0.16371 0.16725 -0.39781 D22 0.48616 0.00032 0.00331 0.11218 0.11557 0.60173 D23 -2.69173 0.00067 0.00652 0.13501 0.14141 -2.55032 D24 -1.51633 -0.00007 -0.00482 0.12707 0.12240 -1.39393 D25 1.58896 0.00028 -0.00161 0.14990 0.14824 1.73720 D26 -3.11212 0.00007 -0.00261 -0.00481 -0.00756 -3.11968 D27 0.02551 0.00068 -0.00226 0.01319 0.01079 0.03630 D28 -0.00722 0.00031 0.00064 0.01758 0.01837 0.01114 D29 3.13041 0.00091 0.00099 0.03558 0.03671 -3.11606 Item Value Threshold Converged? Maximum Force 0.015688 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.472570 0.001800 NO RMS Displacement 0.098287 0.001200 NO Predicted change in Energy=-1.913350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548563 3.920419 -2.613409 2 1 0 -3.187688 4.793290 -2.740999 3 1 0 -2.221532 3.412710 -3.517544 4 6 0 -2.186390 3.494333 -1.405516 5 1 0 -1.552717 2.610983 -1.323086 6 6 0 -2.595098 4.156551 -0.102499 7 1 0 -3.690667 4.186748 -0.035160 8 1 0 -2.256985 5.201958 -0.110194 9 6 0 -2.009801 3.485178 1.153737 10 1 0 -0.912519 3.534200 1.105777 11 1 0 -2.303262 4.075620 2.035373 12 6 0 -2.411784 2.047377 1.407677 13 1 0 -1.724522 1.488455 2.045526 14 6 0 -3.493890 1.418947 0.953062 15 1 0 -3.687944 0.383097 1.220829 16 1 0 -4.215597 1.895634 0.294501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089342 0.000000 3 H 1.087280 1.855393 0.000000 4 C 1.331061 2.115042 2.113897 0.000000 5 H 2.090757 3.073447 2.430170 1.090249 0.000000 6 C 2.522418 2.778180 3.515023 1.517705 2.228267 7 H 2.832437 2.818235 3.858042 2.149457 2.951715 8 H 2.827268 2.820346 3.848727 2.144488 2.946227 9 C 3.830286 4.274055 4.676639 2.565355 2.666046 10 H 4.081440 4.643209 4.806597 2.816191 2.676110 11 H 4.657836 4.910294 5.592943 3.491600 3.740017 12 C 4.438032 5.035234 5.114502 3.171520 2.917656 13 H 5.319696 5.997801 5.907412 4.018278 3.554875 14 C 4.457659 5.012588 5.057697 3.402892 3.220241 15 H 5.339683 5.949466 5.812150 4.339601 3.999272 16 H 3.915955 4.320564 4.561743 3.092504 3.196756 6 7 8 9 10 6 C 0.000000 7 H 1.098052 0.000000 8 H 1.098752 1.758331 0.000000 9 C 1.539949 2.175083 2.146150 0.000000 10 H 2.162943 3.073379 2.463248 1.099423 0.000000 11 H 2.159216 2.494864 2.423683 1.100919 1.758251 12 C 2.600548 2.879970 3.504180 1.514379 2.132974 13 H 3.534212 3.933925 4.326749 2.205351 2.393230 14 C 3.068634 2.945509 4.119663 2.551882 3.340822 15 H 4.145415 4.005655 5.200067 3.527544 4.200675 16 H 2.809871 2.373485 3.864159 2.851398 3.775367 11 12 13 14 15 11 H 0.000000 12 C 2.125922 0.000000 13 H 2.651126 1.091593 0.000000 14 C 3.105947 1.331373 2.080618 0.000000 15 H 4.026854 2.105546 2.399368 1.087355 0.000000 16 H 3.382307 2.125072 3.072025 1.087104 1.850478 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 -2.582756 -0.551364 -0.064380 2 1 0 -3.076246 -0.222577 0.849420 3 1 0 -3.142184 -1.221086 -0.712986 4 6 0 -1.350521 -0.152528 -0.371387 5 1 0 -0.890721 -0.512920 -1.291900 6 6 0 -0.514662 0.786869 0.478496 7 1 0 -0.392908 0.360906 1.483209 8 1 0 -1.058330 1.732910 0.607682 9 6 0 0.863994 1.118265 -0.122279 10 1 0 0.720082 1.614790 -1.092580 11 1 0 1.360900 1.855577 0.526933 12 6 0 1.818579 -0.041073 -0.317337 13 1 0 2.597752 0.131220 -1.062172 14 6 0 1.809205 -1.210769 0.318492 15 1 0 2.563777 -1.964298 0.105997 16 1 0 1.054844 -1.470923 1.056770 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5261478 2.0389238 1.7266398 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 217.6176242491 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= 3.30D-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= 0.999872 -0.000161 0.005623 0.014980 Ang= -1.83 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) = -234.620983141 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000235214 0.000216228 -0.001919922 2 1 0.000531499 -0.000761123 -0.000831662 3 1 -0.000651132 0.000929230 0.000578274 4 6 0.000560078 -0.000367863 0.002637803 5 1 -0.000290992 0.000474600 0.000006770 6 6 0.001296295 -0.001831043 0.000881051 7 1 0.000443539 0.000718278 0.000673377 8 1 -0.001818281 -0.000434655 0.000064228 9 6 -0.001813427 -0.001566838 -0.001384480 10 1 -0.000873450 0.000599550 0.000464794 11 1 0.002418247 0.000304631 -0.000384678 12 6 0.003380780 0.001641378 0.000225004 13 1 -0.001177238 0.000874751 0.000922310 14 6 -0.001485915 -0.001489888 -0.001687090 15 1 -0.000571846 0.001043368 -0.000622745 16 1 0.000287058 -0.000350604 0.000376966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380780 RMS 0.001180073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844025 RMS 0.000958310 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.26D-03 DEPred=-1.91D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 8.4853D-01 1.0948D+00 Trust test= 1.18D+00 RLast= 3.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00238 0.01243 0.01270 Eigenvalues --- 0.02681 0.02681 0.02683 0.02706 0.03493 Eigenvalues --- 0.03778 0.05226 0.05293 0.09472 0.09923 Eigenvalues --- 0.13043 0.13306 0.15361 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16210 0.21273 0.21974 Eigenvalues --- 0.22130 0.24801 0.28381 0.28604 0.29940 Eigenvalues --- 0.37109 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37391 0.38522 Eigenvalues --- 0.53947 0.56129 RFO step: Lambda=-1.14501351D-03 EMin= 1.90449049D-03 Quartic linear search produced a step of 0.36562. Iteration 1 RMS(Cart)= 0.09475935 RMS(Int)= 0.01608699 Iteration 2 RMS(Cart)= 0.02643946 RMS(Int)= 0.00050210 Iteration 3 RMS(Cart)= 0.00065236 RMS(Int)= 0.00003497 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 -0.00082 0.00268 -0.00169 0.00098 2.05954 R2 2.05466 -0.00111 0.00172 -0.00228 -0.00056 2.05410 R3 2.51534 0.00219 -0.00324 0.00363 0.00040 2.51574 R4 2.06027 -0.00055 0.00376 -0.00143 0.00233 2.06260 R5 2.86805 -0.00064 -0.00674 -0.00135 -0.00809 2.85996 R6 2.07502 -0.00038 0.00592 -0.00121 0.00471 2.07973 R7 2.07634 -0.00097 0.00395 -0.00166 0.00229 2.07863 R8 2.91008 -0.00210 -0.00911 -0.00259 -0.01169 2.89839 R9 2.07761 -0.00087 0.00420 -0.00137 0.00283 2.08044 R10 2.08043 -0.00079 0.00435 -0.00099 0.00336 2.08379 R11 2.86176 -0.00188 -0.01807 0.00095 -0.01712 2.84465 R12 2.06281 -0.00065 0.00349 -0.00135 0.00214 2.06495 R13 2.51593 0.00248 -0.00468 0.00538 0.00070 2.51663 R14 2.05480 -0.00105 0.00192 -0.00220 -0.00028 2.05453 R15 2.05433 -0.00057 0.00514 -0.00298 0.00216 2.05649 A1 2.04119 -0.00107 -0.00786 -0.00676 -0.01463 2.02656 A2 2.12049 0.00086 0.00468 0.00529 0.00997 2.13046 A3 2.12151 0.00021 0.00319 0.00147 0.00466 2.12617 A4 2.07844 -0.00055 -0.00156 -0.00318 -0.00474 2.07370 A5 2.17263 0.00120 0.00934 0.00630 0.01564 2.18827 A6 2.03212 -0.00065 -0.00778 -0.00313 -0.01090 2.02121 A7 1.91063 0.00096 -0.00073 0.00797 0.00726 1.91790 A8 1.90314 0.00028 0.00776 -0.00043 0.00728 1.91043 A9 1.99083 -0.00095 0.00198 0.00219 0.00412 1.99495 A10 1.85594 -0.00081 -0.00526 -0.01431 -0.01959 1.83634 A11 1.91897 -0.00034 -0.00003 -0.00598 -0.00603 1.91294 A12 1.87922 0.00085 -0.00414 0.00932 0.00507 1.88429 A13 1.90108 0.00121 0.01007 0.00092 0.01104 1.91212 A14 1.89457 0.00052 -0.00161 -0.00002 -0.00165 1.89292 A15 2.03737 -0.00284 -0.01034 0.00420 -0.00615 2.03122 A16 1.85153 -0.00125 -0.00525 -0.01772 -0.02295 1.82858 A17 1.89081 0.00104 0.00413 0.00489 0.00907 1.89987 A18 1.87985 0.00140 0.00311 0.00538 0.00841 1.88826 A19 2.00093 0.00098 -0.00617 0.00225 -0.00404 1.99690 A20 2.22262 -0.00216 -0.00092 -0.00122 -0.00225 2.22036 A21 2.05959 0.00118 0.00727 -0.00131 0.00585 2.06544 A22 2.10670 0.00105 0.00413 0.00616 0.01028 2.11698 A23 2.14060 -0.00039 0.00177 -0.00060 0.00115 2.14175 A24 2.03580 -0.00066 -0.00593 -0.00544 -0.01139 2.02441 D1 3.13219 0.00002 -0.00119 0.00214 0.00094 3.13313 D2 -0.00960 0.00000 0.00170 -0.00263 -0.00093 -0.01053 D3 -0.00778 0.00001 -0.00196 0.00243 0.00047 -0.00732 D4 3.13361 -0.00001 0.00093 -0.00234 -0.00141 3.13221 D5 1.00999 0.00005 0.00106 -0.00765 -0.00661 1.00338 D6 -1.01380 0.00033 0.00340 0.00530 0.00874 -1.00506 D7 -3.11497 -0.00034 0.00189 -0.00776 -0.00589 -3.12086 D8 -2.13180 0.00003 0.00390 -0.01231 -0.00843 -2.14023 D9 2.12760 0.00030 0.00624 0.00064 0.00692 2.13452 D10 0.02643 -0.00036 0.00473 -0.01241 -0.00771 0.01872 D11 1.06429 0.00015 0.00350 -0.04060 -0.03710 1.02719 D12 3.07294 -0.00041 0.00179 -0.06108 -0.05931 3.01362 D13 -1.08293 -0.00015 -0.00291 -0.05099 -0.05386 -1.13678 D14 -3.06517 0.00046 0.00395 -0.03314 -0.02921 -3.09438 D15 -1.05652 -0.00010 0.00225 -0.05363 -0.05142 -1.10795 D16 1.07080 0.00016 -0.00245 -0.04354 -0.04597 1.02483 D17 -1.05021 -0.00021 -0.00467 -0.04810 -0.05277 -1.10298 D18 0.95844 -0.00077 -0.00637 -0.06859 -0.07498 0.88346 D19 3.08576 -0.00051 -0.01107 -0.05850 -0.06952 3.01624 D20 2.75424 0.00112 0.05170 0.21284 0.26456 3.01880 D21 -0.39781 0.00085 0.06115 0.17950 0.24065 -0.15716 D22 0.60173 0.00072 0.04225 0.20454 0.24681 0.84854 D23 -2.55032 0.00045 0.05170 0.17121 0.22290 -2.32741 D24 -1.39393 0.00094 0.04475 0.22003 0.26478 -1.12916 D25 1.73720 0.00067 0.05420 0.18670 0.24087 1.97807 D26 -3.11968 0.00024 -0.00276 0.02110 0.01832 -3.10136 D27 0.03630 0.00010 0.00394 0.01026 0.01418 0.05048 D28 0.01114 -0.00004 0.00672 -0.01319 -0.00646 0.00468 D29 -3.11606 -0.00018 0.01342 -0.02404 -0.01060 -3.12667 Item Value Threshold Converged? Maximum Force 0.002844 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.486238 0.001800 NO RMS Displacement 0.116335 0.001200 NO Predicted change in Energy=-1.047844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604169 3.908967 -2.596163 2 1 0 -3.244768 4.780574 -2.729314 3 1 0 -2.299106 3.396145 -3.504724 4 6 0 -2.217295 3.493508 -1.392001 5 1 0 -1.581769 2.609078 -1.319734 6 6 0 -2.583338 4.150879 -0.078862 7 1 0 -3.678039 4.193886 0.025936 8 1 0 -2.252938 5.199995 -0.089625 9 6 0 -1.974279 3.475821 1.156358 10 1 0 -0.876512 3.476672 1.073118 11 1 0 -2.189825 4.101785 2.038199 12 6 0 -2.438795 2.074401 1.450020 13 1 0 -1.898979 1.580396 2.261564 14 6 0 -3.434971 1.415857 0.860536 15 1 0 -3.713582 0.413283 1.175569 16 1 0 -4.010593 1.834251 0.037195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089861 0.000000 3 H 1.086984 1.847209 0.000000 4 C 1.331271 2.121473 2.116547 0.000000 5 H 2.089087 3.076992 2.430685 1.091482 0.000000 6 C 2.528984 2.803374 3.519509 1.513426 2.218120 7 H 2.847767 2.850145 3.873423 2.152869 2.952421 8 H 2.841276 2.850894 3.862500 2.146986 2.945588 9 C 3.829594 4.291267 4.673066 2.559981 2.652610 10 H 4.078639 4.665543 4.794465 2.806206 2.641182 11 H 4.656841 4.929792 5.588727 3.483824 3.724731 12 C 4.445737 5.043789 5.129914 3.184339 2.948205 13 H 5.432959 6.079568 6.058640 4.136407 3.739586 14 C 4.342188 4.923873 4.926178 3.297468 3.100276 15 H 5.260852 5.877171 5.727422 4.280080 3.948757 16 H 3.635526 4.113500 4.232481 2.830487 2.888044 6 7 8 9 10 6 C 0.000000 7 H 1.100546 0.000000 8 H 1.099966 1.748291 0.000000 9 C 1.533761 2.167087 2.145437 0.000000 10 H 2.166765 3.075637 2.493264 1.100920 0.000000 11 H 2.153883 2.504489 2.395347 1.102694 1.745549 12 C 2.582660 2.838303 3.489182 1.505321 2.132874 13 H 3.543066 3.872133 4.330690 2.195401 2.460428 14 C 3.014646 2.910857 4.076728 2.542555 3.292091 15 H 4.101301 3.951694 5.162055 3.522028 4.176579 16 H 2.723470 2.382981 3.799167 2.844969 3.686888 11 12 13 14 15 11 H 0.000000 12 C 2.125612 0.000000 13 H 2.547917 1.092723 0.000000 14 C 3.186140 1.331742 2.085479 0.000000 15 H 4.083015 2.111804 2.415434 1.087209 0.000000 16 H 3.530003 2.127039 3.077527 1.088249 1.844793 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 -2.570719 -0.518858 -0.057753 2 1 0 -3.075435 -0.182456 0.847727 3 1 0 -3.134959 -1.192100 -0.697996 4 6 0 -1.334674 -0.130484 -0.363759 5 1 0 -0.876904 -0.506462 -1.280503 6 6 0 -0.482492 0.810278 0.460385 7 1 0 -0.359694 0.409768 1.478085 8 1 0 -1.010969 1.766458 0.588279 9 6 0 0.894863 1.108386 -0.144964 10 1 0 0.769758 1.554041 -1.143845 11 1 0 1.377177 1.896935 0.456283 12 6 0 1.846569 -0.053494 -0.246372 13 1 0 2.769139 0.164478 -0.789877 14 6 0 1.693160 -1.268425 0.277025 15 1 0 2.463417 -2.028844 0.174589 16 1 0 0.798229 -1.566233 0.819881 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5228879 2.0959229 1.7431257 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 218.4801772390 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= 3.05D-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= 0.999926 -0.000251 0.004361 0.011370 Ang= -1.40 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) = -234.621971029 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.001366756 0.001458386 -0.002659472 2 1 0.000619395 -0.000766160 0.000485228 3 1 0.000000054 0.000050459 0.000952548 4 6 0.002397739 -0.002433850 0.001158748 5 1 -0.000474196 0.000978047 -0.000565992 6 6 -0.001812399 0.003454328 0.000578109 7 1 0.001482603 -0.000639748 0.000254199 8 1 -0.000281785 -0.001398005 -0.000549192 9 6 -0.000074540 0.002192817 0.000152317 10 1 -0.000613953 -0.000188471 -0.000680271 11 1 0.000859142 -0.001469309 -0.000793676 12 6 0.001228579 -0.000456318 0.003854219 13 1 -0.000937253 0.000375872 -0.000719304 14 6 -0.002825118 -0.001730690 -0.002610518 15 1 0.000852685 0.000623187 -0.000226625 16 1 0.000945802 -0.000050544 0.001369682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854219 RMS 0.001424051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991485 RMS 0.000714192 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.88D-04 DEPred=-1.05D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.4270D+00 1.8909D+00 Trust test= 9.43D-01 RLast= 6.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00183 0.00237 0.00277 0.01247 0.01335 Eigenvalues --- 0.02681 0.02682 0.02699 0.02717 0.03489 Eigenvalues --- 0.03713 0.05222 0.05358 0.09532 0.09941 Eigenvalues --- 0.12968 0.13377 0.15765 0.16000 0.16000 Eigenvalues --- 0.16019 0.16080 0.16210 0.21629 0.21944 Eigenvalues --- 0.22106 0.24418 0.28468 0.28540 0.30500 Eigenvalues --- 0.37128 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37305 0.38723 Eigenvalues --- 0.53908 0.55181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.52299372D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20365 -0.20365 Iteration 1 RMS(Cart)= 0.06292423 RMS(Int)= 0.00200267 Iteration 2 RMS(Cart)= 0.00369830 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00002883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 -0.00104 0.00020 -0.00229 -0.00209 2.05745 R2 2.05410 -0.00082 -0.00011 -0.00170 -0.00182 2.05228 R3 2.51574 0.00155 0.00008 0.00200 0.00208 2.51782 R4 2.06260 -0.00111 0.00047 -0.00235 -0.00188 2.06072 R5 2.85996 0.00114 -0.00165 0.00342 0.00177 2.86173 R6 2.07973 -0.00148 0.00096 -0.00307 -0.00211 2.07762 R7 2.07863 -0.00141 0.00047 -0.00311 -0.00265 2.07599 R8 2.89839 0.00036 -0.00238 0.00042 -0.00196 2.89643 R9 2.08044 -0.00056 0.00058 -0.00035 0.00023 2.08067 R10 2.08379 -0.00164 0.00068 -0.00382 -0.00314 2.08065 R11 2.84465 0.00171 -0.00349 0.00357 0.00009 2.84473 R12 2.06495 -0.00117 0.00044 -0.00258 -0.00215 2.06280 R13 2.51663 0.00199 0.00014 0.00249 0.00264 2.51926 R14 2.05453 -0.00086 -0.00006 -0.00181 -0.00186 2.05266 R15 2.05649 -0.00156 0.00044 -0.00342 -0.00298 2.05351 A1 2.02656 0.00058 -0.00298 0.00329 0.00032 2.02687 A2 2.13046 -0.00017 0.00203 -0.00086 0.00117 2.13163 A3 2.12617 -0.00042 0.00095 -0.00243 -0.00148 2.12468 A4 2.07370 -0.00006 -0.00096 -0.00134 -0.00230 2.07140 A5 2.18827 -0.00087 0.00319 -0.00310 0.00008 2.18835 A6 2.02121 0.00093 -0.00222 0.00443 0.00221 2.02342 A7 1.91790 0.00058 0.00148 0.00343 0.00491 1.92281 A8 1.91043 -0.00054 0.00148 -0.00518 -0.00371 1.90672 A9 1.99495 -0.00035 0.00084 -0.00174 -0.00090 1.99405 A10 1.83634 0.00018 -0.00399 0.00463 0.00065 1.83699 A11 1.91294 -0.00056 -0.00123 -0.00431 -0.00554 1.90740 A12 1.88429 0.00072 0.00103 0.00368 0.00470 1.88899 A13 1.91212 -0.00065 0.00225 -0.00480 -0.00255 1.90956 A14 1.89292 0.00057 -0.00034 0.00804 0.00771 1.90063 A15 2.03122 0.00070 -0.00125 0.00379 0.00253 2.03375 A16 1.82858 0.00011 -0.00467 -0.00056 -0.00522 1.82336 A17 1.89987 0.00003 0.00185 -0.00130 0.00054 1.90042 A18 1.88826 -0.00081 0.00171 -0.00556 -0.00387 1.88439 A19 1.99690 0.00058 -0.00082 0.00151 0.00056 1.99745 A20 2.22036 -0.00050 -0.00046 -0.00077 -0.00136 2.21900 A21 2.06544 -0.00007 0.00119 0.00023 0.00128 2.06672 A22 2.11698 -0.00027 0.00209 -0.00214 -0.00006 2.11692 A23 2.14175 -0.00041 0.00023 -0.00200 -0.00178 2.13997 A24 2.02441 0.00068 -0.00232 0.00405 0.00172 2.02613 D1 3.13313 0.00004 0.00019 0.00171 0.00190 3.13503 D2 -0.01053 0.00001 -0.00019 -0.00097 -0.00116 -0.01169 D3 -0.00732 0.00004 0.00010 0.00180 0.00189 -0.00542 D4 3.13221 0.00001 -0.00029 -0.00088 -0.00117 3.13104 D5 1.00338 0.00018 -0.00135 -0.04151 -0.04285 0.96052 D6 -1.00506 -0.00006 0.00178 -0.04606 -0.04428 -1.04934 D7 -3.12086 -0.00036 -0.00120 -0.04579 -0.04699 3.11534 D8 -2.14023 0.00015 -0.00172 -0.04412 -0.04584 -2.18607 D9 2.13452 -0.00009 0.00141 -0.04868 -0.04727 2.08725 D10 0.01872 -0.00039 -0.00157 -0.04840 -0.04998 -0.03126 D11 1.02719 -0.00035 -0.00756 -0.08258 -0.09013 0.93706 D12 3.01362 -0.00025 -0.01208 -0.08144 -0.09353 2.92010 D13 -1.13678 -0.00037 -0.01097 -0.07970 -0.09066 -1.22744 D14 -3.09438 -0.00028 -0.00595 -0.08270 -0.08864 3.10016 D15 -1.10795 -0.00018 -0.01047 -0.08155 -0.09204 -1.19999 D16 1.02483 -0.00030 -0.00936 -0.07981 -0.08917 0.93566 D17 -1.10298 0.00004 -0.01075 -0.07748 -0.08823 -1.19121 D18 0.88346 0.00014 -0.01527 -0.07634 -0.09162 0.79183 D19 3.01624 0.00002 -0.01416 -0.07460 -0.08875 2.92748 D20 3.01880 -0.00023 0.05388 0.04773 0.10161 3.12041 D21 -0.15716 0.00010 0.04901 0.08195 0.13097 -0.02619 D22 0.84854 0.00010 0.05026 0.05243 0.10269 0.95123 D23 -2.32741 0.00042 0.04539 0.08665 0.13205 -2.19537 D24 -1.12916 0.00037 0.05392 0.05659 0.11050 -1.01866 D25 1.97807 0.00070 0.04905 0.09081 0.13986 2.11792 D26 -3.10136 -0.00058 0.00373 -0.03534 -0.03160 -3.13296 D27 0.05048 -0.00040 0.00289 -0.02445 -0.02156 0.02892 D28 0.00468 -0.00023 -0.00132 0.00009 -0.00123 0.00345 D29 -3.12667 -0.00005 -0.00216 0.01098 0.00881 -3.11786 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.189492 0.001800 NO RMS Displacement 0.062497 0.001200 NO Predicted change in Energy=-2.262601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624334 3.914168 -2.596802 2 1 0 -3.321405 4.742055 -2.715475 3 1 0 -2.300251 3.426867 -3.511652 4 6 0 -2.192187 3.517538 -1.400497 5 1 0 -1.498846 2.677580 -1.346527 6 6 0 -2.578596 4.143438 -0.076777 7 1 0 -3.672666 4.157923 0.030670 8 1 0 -2.273798 5.198865 -0.072558 9 6 0 -1.958708 3.460407 1.147336 10 1 0 -0.866123 3.406640 1.022204 11 1 0 -2.103409 4.106046 2.027384 12 6 0 -2.478326 2.089007 1.487031 13 1 0 -1.999255 1.625782 2.351597 14 6 0 -3.438898 1.413208 0.856275 15 1 0 -3.746261 0.426121 1.189540 16 1 0 -3.945895 1.799852 -0.023675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088755 0.000000 3 H 1.086022 1.845636 0.000000 4 C 1.332371 2.122202 2.115863 0.000000 5 H 2.087836 3.075353 2.427230 1.090488 0.000000 6 C 2.530845 2.805857 3.519846 1.514363 2.219654 7 H 2.839370 2.829471 3.868593 2.156421 2.968768 8 H 2.853967 2.879439 3.868856 2.144049 2.929237 9 C 3.829820 4.291954 4.671610 2.559146 2.653986 10 H 4.055379 4.667118 4.755312 2.764096 2.557881 11 H 4.657389 4.937888 5.583991 3.479166 3.713394 12 C 4.475513 5.040883 5.177684 3.234253 3.055299 13 H 5.487630 6.093805 6.141026 4.206445 3.877217 14 C 4.340743 4.883894 4.942684 3.327989 3.196056 15 H 5.268926 5.835832 5.761652 4.322072 4.068364 16 H 3.582992 4.036376 4.185846 2.814530 2.916915 6 7 8 9 10 6 C 0.000000 7 H 1.099429 0.000000 8 H 1.098566 1.746725 0.000000 9 C 1.532724 2.161278 2.147012 0.000000 10 H 2.164069 3.069895 2.528266 1.101041 0.000000 11 H 2.157475 2.540104 2.373403 1.101033 1.740814 12 C 2.583841 2.797829 3.485020 1.505368 2.133406 13 H 3.545593 3.820831 4.326526 2.194935 2.494539 14 C 3.010791 2.875714 4.068340 2.542971 3.258907 15 H 4.097005 3.908292 5.151711 3.521934 4.148095 16 H 2.713802 2.374470 3.788349 2.842115 3.627758 11 12 13 14 15 11 H 0.000000 12 C 2.121554 0.000000 13 H 2.503532 1.091587 0.000000 14 C 3.225896 1.333137 2.086564 0.000000 15 H 4.116163 2.112191 2.416940 1.086223 0.000000 16 H 3.594458 2.125935 3.075976 1.086670 1.843606 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 -2.574507 -0.520613 -0.042193 2 1 0 -3.039127 -0.255176 0.905994 3 1 0 -3.160707 -1.154160 -0.701308 4 6 0 -1.357057 -0.096185 -0.378180 5 1 0 -0.943260 -0.401393 -1.339837 6 6 0 -0.475174 0.797325 0.468708 7 1 0 -0.333526 0.355338 1.465366 8 1 0 -0.990274 1.751278 0.646170 9 6 0 0.894036 1.099586 -0.150279 10 1 0 0.755692 1.502788 -1.165454 11 1 0 1.365237 1.921686 0.410431 12 6 0 1.872329 -0.043058 -0.208950 13 1 0 2.828172 0.204082 -0.674620 14 6 0 1.689091 -1.283574 0.243597 15 1 0 2.467806 -2.036032 0.158218 16 1 0 0.757683 -1.609296 0.698829 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5633071 2.0800772 1.7321166 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 218.2932392759 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= 3.00D-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= 0.999960 -0.008811 -0.001086 0.001164 Ang= -1.03 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) = -234.622176631 A.U. after 11 cycles NFock= 11 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 -0.000917110 0.000581911 -0.001090182 2 1 0.000190540 -0.000251579 0.000511103 3 1 0.000265694 -0.000149716 0.000364181 4 6 0.000566994 -0.001422753 0.000351725 5 1 0.000032408 0.000326301 -0.000208652 6 6 -0.001538602 0.002235056 0.000237545 7 1 0.000888680 -0.000286652 -0.000331442 8 1 0.000498488 -0.000665985 -0.000313065 9 6 0.000073206 0.002027311 0.001396890 10 1 -0.000230396 -0.000371580 -0.000362392 11 1 -0.000032087 -0.000538705 -0.000500716 12 6 0.000955432 -0.001478613 0.000527142 13 1 -0.000560193 0.000136036 -0.000194534 14 6 -0.000701055 -0.000746429 -0.001408796 15 1 0.000278305 0.000263651 0.000363881 16 1 0.000229694 0.000341745 0.000657311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235056 RMS 0.000782075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271264 RMS 0.000380708 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.06D-04 DEPred=-2.26D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.4000D+00 1.2562D+00 Trust test= 9.09D-01 RLast= 4.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00139 0.00276 0.00368 0.01243 0.01373 Eigenvalues --- 0.02667 0.02681 0.02687 0.02777 0.03510 Eigenvalues --- 0.03744 0.05199 0.05344 0.09534 0.09955 Eigenvalues --- 0.13011 0.13461 0.15411 0.15968 0.16000 Eigenvalues --- 0.16001 0.16025 0.16152 0.21305 0.21935 Eigenvalues --- 0.22025 0.24489 0.28462 0.28469 0.30254 Eigenvalues --- 0.36061 0.37166 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37259 0.37315 0.37582 Eigenvalues --- 0.53831 0.54466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.14233756D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90878 0.10728 -0.01606 Iteration 1 RMS(Cart)= 0.05675694 RMS(Int)= 0.00086304 Iteration 2 RMS(Cart)= 0.00142498 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 -0.00037 0.00021 -0.00178 -0.00157 2.05588 R2 2.05228 -0.00016 0.00016 -0.00104 -0.00088 2.05140 R3 2.51782 0.00040 -0.00018 0.00139 0.00121 2.51903 R4 2.06072 -0.00024 0.00021 -0.00146 -0.00125 2.05948 R5 2.86173 0.00048 -0.00029 0.00276 0.00246 2.86420 R6 2.07762 -0.00092 0.00027 -0.00334 -0.00307 2.07455 R7 2.07599 -0.00050 0.00028 -0.00240 -0.00213 2.07386 R8 2.89643 0.00055 -0.00001 0.00166 0.00165 2.89808 R9 2.08067 -0.00017 0.00002 -0.00030 -0.00027 2.08039 R10 2.08065 -0.00071 0.00034 -0.00322 -0.00288 2.07777 R11 2.84473 0.00127 -0.00028 0.00497 0.00468 2.84942 R12 2.06280 -0.00046 0.00023 -0.00210 -0.00187 2.06093 R13 2.51926 0.00040 -0.00023 0.00157 0.00134 2.52060 R14 2.05266 -0.00021 0.00017 -0.00119 -0.00103 2.05164 R15 2.05351 -0.00052 0.00031 -0.00259 -0.00228 2.05123 A1 2.02687 0.00062 -0.00026 0.00458 0.00431 2.03119 A2 2.13163 -0.00035 0.00005 -0.00211 -0.00206 2.12957 A3 2.12468 -0.00028 0.00021 -0.00247 -0.00226 2.12243 A4 2.07140 0.00014 0.00013 -0.00040 -0.00027 2.07113 A5 2.18835 -0.00065 0.00024 -0.00354 -0.00330 2.18506 A6 2.02342 0.00051 -0.00038 0.00393 0.00355 2.02697 A7 1.92281 -0.00010 -0.00033 -0.00174 -0.00208 1.92073 A8 1.90672 0.00007 0.00046 -0.00205 -0.00159 1.90513 A9 1.99405 -0.00062 0.00015 -0.00402 -0.00388 1.99017 A10 1.83699 0.00020 -0.00037 0.00630 0.00592 1.84292 A11 1.90740 0.00020 0.00041 -0.00189 -0.00150 1.90590 A12 1.88899 0.00032 -0.00035 0.00438 0.00403 1.89302 A13 1.90956 0.00000 0.00041 -0.00560 -0.00521 1.90436 A14 1.90063 0.00023 -0.00073 0.00855 0.00781 1.90845 A15 2.03375 -0.00035 -0.00033 -0.00003 -0.00039 2.03336 A16 1.82336 0.00015 0.00011 0.00188 0.00201 1.82537 A17 1.90042 -0.00022 0.00010 -0.00661 -0.00655 1.89387 A18 1.88439 0.00025 0.00049 0.00221 0.00268 1.88707 A19 1.99745 0.00045 -0.00012 0.00219 0.00209 1.99954 A20 2.21900 -0.00042 0.00009 -0.00167 -0.00158 2.21743 A21 2.06672 -0.00004 -0.00002 -0.00049 -0.00050 2.06622 A22 2.11692 -0.00033 0.00017 -0.00268 -0.00252 2.11441 A23 2.13997 -0.00028 0.00018 -0.00215 -0.00199 2.13799 A24 2.02613 0.00062 -0.00034 0.00498 0.00463 2.03075 D1 3.13503 -0.00003 -0.00016 0.00026 0.00010 3.13513 D2 -0.01169 -0.00005 0.00009 -0.00339 -0.00330 -0.01498 D3 -0.00542 -0.00006 -0.00017 -0.00079 -0.00096 -0.00638 D4 3.13104 -0.00009 0.00008 -0.00443 -0.00435 3.12669 D5 0.96052 0.00001 0.00380 -0.08019 -0.07639 0.88414 D6 -1.04934 -0.00021 0.00418 -0.08562 -0.08144 -1.13078 D7 3.11534 -0.00026 0.00419 -0.08701 -0.08282 3.03252 D8 -2.18607 -0.00002 0.00405 -0.08375 -0.07971 -2.26578 D9 2.08725 -0.00024 0.00442 -0.08919 -0.08476 2.00249 D10 -0.03126 -0.00029 0.00444 -0.09057 -0.08614 -0.11740 D11 0.93706 -0.00002 0.00763 0.01332 0.02095 0.95801 D12 2.92010 0.00028 0.00758 0.01716 0.02473 2.94483 D13 -1.22744 0.00055 0.00741 0.02699 0.03439 -1.19305 D14 3.10016 -0.00044 0.00762 0.00665 0.01428 3.11444 D15 -1.19999 -0.00014 0.00757 0.01049 0.01806 -1.18193 D16 0.93566 0.00012 0.00740 0.02032 0.02772 0.96338 D17 -1.19121 0.00006 0.00720 0.01543 0.02264 -1.16857 D18 0.79183 0.00036 0.00715 0.01927 0.02642 0.81825 D19 2.92748 0.00063 0.00698 0.02910 0.03608 2.96356 D20 3.12041 -0.00014 -0.00502 0.04350 0.03848 -3.12429 D21 -0.02619 -0.00025 -0.00808 0.04974 0.04167 0.01548 D22 0.95123 0.00031 -0.00540 0.05661 0.05119 1.00242 D23 -2.19537 0.00020 -0.00847 0.06285 0.05437 -2.14099 D24 -1.01866 0.00012 -0.00583 0.05657 0.05074 -0.96792 D25 2.11792 0.00001 -0.00889 0.06281 0.05393 2.17185 D26 -3.13296 0.00017 0.00318 -0.00701 -0.00383 -3.13679 D27 0.02892 -0.00026 0.00219 -0.01631 -0.01411 0.01481 D28 0.00345 0.00006 0.00001 -0.00054 -0.00053 0.00291 D29 -3.11786 -0.00037 -0.00097 -0.00984 -0.01081 -3.12867 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.151177 0.001800 NO RMS Displacement 0.056814 0.001200 NO Predicted change in Energy=-1.038102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669250 3.870686 -2.574665 2 1 0 -3.401405 4.667471 -2.687172 3 1 0 -2.353659 3.373377 -3.486541 4 6 0 -2.183268 3.520489 -1.383823 5 1 0 -1.456250 2.710153 -1.333592 6 6 0 -2.551734 4.169643 -0.064703 7 1 0 -3.643557 4.216878 0.039525 8 1 0 -2.210429 5.212653 -0.068877 9 6 0 -1.957681 3.469168 1.163449 10 1 0 -0.865570 3.397634 1.044484 11 1 0 -2.098654 4.105162 2.049200 12 6 0 -2.495541 2.096792 1.481086 13 1 0 -2.063732 1.635098 2.369786 14 6 0 -3.420627 1.418778 0.800161 15 1 0 -3.742083 0.432119 1.119330 16 1 0 -3.885520 1.809398 -0.099573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087922 0.000000 3 H 1.085556 1.847009 0.000000 4 C 1.333011 2.120882 2.114733 0.000000 5 H 2.087694 3.073581 2.424953 1.089827 0.000000 6 C 2.530434 2.801271 3.518842 1.515667 2.222673 7 H 2.811247 2.774265 3.848177 2.154837 2.989980 8 H 2.879300 2.927647 3.883797 2.143185 2.903584 9 C 3.826361 4.283404 4.667802 2.557756 2.657583 10 H 4.071275 4.687025 4.769191 2.765520 2.544952 11 H 4.664835 4.944347 5.589719 3.483482 3.715106 12 C 4.430123 4.980297 5.130995 3.214364 3.062474 13 H 5.460045 6.046278 6.115736 4.202210 3.903817 14 C 4.238616 4.766116 4.830599 3.273841 3.174796 15 H 5.159487 5.704711 5.638507 4.270095 4.053554 16 H 3.443008 3.885694 4.032887 2.734007 2.869759 6 7 8 9 10 6 C 0.000000 7 H 1.097803 0.000000 8 H 1.097441 1.748478 0.000000 9 C 1.533597 2.159735 2.149942 0.000000 10 H 2.160889 3.065667 2.518435 1.100897 0.000000 11 H 2.162873 2.537321 2.392755 1.099508 1.740846 12 C 2.586374 2.809057 3.491742 1.507847 2.130637 13 H 3.548069 3.819888 4.332146 2.197796 2.509691 14 C 3.011681 2.908200 4.075941 2.544855 3.240969 15 H 4.097310 3.937015 5.158615 3.522741 4.132095 16 H 2.711265 2.423604 3.793286 2.840181 3.598813 11 12 13 14 15 11 H 0.000000 12 C 2.124576 0.000000 13 H 2.491026 1.090599 0.000000 14 C 3.244128 1.333846 2.086068 0.000000 15 H 4.129983 2.110893 2.414055 1.085679 0.000000 16 H 3.616718 2.124411 3.073601 1.085463 1.844775 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 -2.539126 -0.533019 -0.027563 2 1 0 -2.983674 -0.293466 0.936058 3 1 0 -3.122403 -1.173268 -0.682010 4 6 0 -1.343384 -0.068031 -0.389373 5 1 0 -0.947204 -0.347516 -1.365413 6 6 0 -0.470090 0.843377 0.449639 7 1 0 -0.357460 0.430653 1.460651 8 1 0 -0.976818 1.808107 0.579635 9 6 0 0.918758 1.100892 -0.147608 10 1 0 0.804525 1.488430 -1.171688 11 1 0 1.407029 1.916873 0.404373 12 6 0 1.864326 -0.073106 -0.182728 13 1 0 2.848024 0.149281 -0.597806 14 6 0 1.618312 -1.315907 0.234486 15 1 0 2.375658 -2.090932 0.167685 16 1 0 0.659546 -1.613404 0.647395 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3905457 2.1383444 1.7539018 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 218.6734989994 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= 3.01D-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= 0.999975 0.002711 0.001892 0.006294 Ang= 0.81 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) = -234.622336700 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000330690 -0.000174620 0.000015287 2 1 -0.000190893 0.000002039 0.000174427 3 1 0.000188538 -0.000039856 -0.000077827 4 6 -0.000155292 0.000136858 -0.000162892 5 1 0.000471646 0.000241581 0.000034762 6 6 -0.000975593 -0.000339445 0.000170321 7 1 -0.000006650 0.000177248 -0.000503376 8 1 0.000793993 -0.000022325 0.000202863 9 6 0.000446251 0.000104383 0.000560001 10 1 0.000195088 -0.000116997 0.000021767 11 1 -0.000383944 0.000161323 -0.000259305 12 6 -0.000060859 -0.000339829 -0.000604274 13 1 0.000127552 -0.000052686 0.000091000 14 6 -0.000129988 0.000218372 0.000189610 15 1 0.000023333 -0.000136390 0.000240228 16 1 -0.000012491 0.000180344 -0.000092592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975593 RMS 0.000295851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491921 RMS 0.000189787 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.60D-04 DEPred=-1.04D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.4000D+00 7.4304D-01 Trust test= 1.54D+00 RLast= 2.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00311 0.00596 0.01239 0.01383 Eigenvalues --- 0.02644 0.02682 0.02741 0.02765 0.03603 Eigenvalues --- 0.04598 0.05214 0.05436 0.09478 0.10090 Eigenvalues --- 0.13015 0.13636 0.15589 0.15991 0.16000 Eigenvalues --- 0.16014 0.16055 0.16485 0.21406 0.22025 Eigenvalues --- 0.22725 0.25825 0.28465 0.28680 0.30484 Eigenvalues --- 0.37079 0.37173 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37253 0.37264 0.37370 0.41236 Eigenvalues --- 0.53877 0.56010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.29885124D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.75839 0.00000 0.00562 0.23599 Iteration 1 RMS(Cart)= 0.15021273 RMS(Int)= 0.27430640 Iteration 2 RMS(Cart)= 0.14497725 RMS(Int)= 0.20315268 Iteration 3 RMS(Cart)= 0.10980919 RMS(Int)= 0.14212244 Iteration 4 RMS(Cart)= 0.10756362 RMS(Int)= 0.08293850 Iteration 5 RMS(Cart)= 0.10951701 RMS(Int)= 0.02410604 Iteration 6 RMS(Cart)= 0.04442831 RMS(Int)= 0.00113481 Iteration 7 RMS(Cart)= 0.00139781 RMS(Int)= 0.00051545 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00051545 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00011 0.00065 -0.01716 -0.01650 2.03937 R2 2.05140 0.00014 0.00078 -0.01119 -0.01041 2.04099 R3 2.51903 -0.00003 -0.00089 0.01566 0.01477 2.53380 R4 2.05948 0.00014 0.00021 -0.01359 -0.01339 2.04609 R5 2.86420 -0.00006 0.00089 0.02190 0.02278 2.88698 R6 2.07455 -0.00003 0.00014 -0.02983 -0.02969 2.04486 R7 2.07386 0.00022 0.00061 -0.02227 -0.02166 2.05220 R8 2.89808 0.00019 0.00283 0.00756 0.01039 2.90847 R9 2.08039 0.00020 -0.00066 -0.00211 -0.00276 2.07763 R10 2.07777 -0.00007 0.00066 -0.03107 -0.03041 2.04736 R11 2.84942 0.00010 0.00289 0.03547 0.03836 2.88778 R12 2.06093 0.00015 0.00047 -0.01921 -0.01875 2.04219 R13 2.52060 -0.00022 -0.00113 0.01690 0.01577 2.53638 R14 2.05164 0.00019 0.00076 -0.01205 -0.01129 2.04035 R15 2.05123 0.00015 0.00076 -0.02365 -0.02289 2.02834 A1 2.03119 0.00018 0.00233 0.03591 0.03824 2.06943 A2 2.12957 -0.00017 -0.00214 -0.01504 -0.01718 2.11239 A3 2.12243 -0.00002 -0.00020 -0.02088 -0.02108 2.10135 A4 2.07113 0.00018 0.00174 -0.00479 -0.00330 2.06783 A5 2.18506 -0.00018 -0.00291 -0.02699 -0.03016 2.15490 A6 2.02697 0.00000 0.00118 0.03147 0.03238 2.05935 A7 1.92073 -0.00030 -0.00240 -0.00682 -0.00987 1.91086 A8 1.90513 -0.00012 -0.00044 -0.02418 -0.02426 1.88086 A9 1.99017 0.00035 0.00018 -0.03260 -0.03287 1.95730 A10 1.84292 0.00021 0.00304 0.05151 0.05436 1.89728 A11 1.90590 0.00023 0.00312 -0.01460 -0.01233 1.89358 A12 1.89302 -0.00037 -0.00330 0.03392 0.03017 1.92319 A13 1.90436 0.00007 -0.00073 -0.03984 -0.04193 1.86243 A14 1.90845 -0.00024 -0.00336 0.06992 0.06626 1.97471 A15 2.03336 -0.00005 0.00093 -0.00821 -0.00905 2.02430 A16 1.82537 0.00013 0.00619 0.00718 0.01442 1.83979 A17 1.89387 0.00001 -0.00069 -0.04577 -0.04821 1.84566 A18 1.88707 0.00011 -0.00170 0.01825 0.01550 1.90257 A19 1.99954 -0.00011 0.00031 0.01909 0.01919 2.01873 A20 2.21743 0.00013 0.00124 -0.02058 -0.01955 2.19787 A21 2.06622 -0.00002 -0.00157 0.00156 -0.00021 2.06600 A22 2.11441 -0.00017 -0.00180 -0.02044 -0.02299 2.09142 A23 2.13799 -0.00005 0.00064 -0.02188 -0.02199 2.11599 A24 2.03075 0.00023 0.00115 0.04291 0.04332 2.07407 D1 3.13513 -0.00011 -0.00071 -0.00205 -0.00300 3.13213 D2 -0.01498 -0.00017 0.00130 -0.04750 -0.04597 -0.06095 D3 -0.00638 -0.00008 -0.00034 -0.00784 -0.00842 -0.01480 D4 3.12669 -0.00014 0.00166 -0.05329 -0.05139 3.07530 D5 0.88414 -0.00042 0.03037 -1.05569 -1.02539 -0.14125 D6 -1.13078 -0.00043 0.02831 -1.10002 -1.07124 -2.20201 D7 3.03252 -0.00010 0.03275 -1.10380 -1.07097 1.96155 D8 -2.26578 -0.00048 0.03232 -1.10026 -1.06832 2.94908 D9 2.00249 -0.00049 0.03027 -1.14460 -1.11417 0.88832 D10 -0.11740 -0.00016 0.03471 -1.14837 -1.11391 -1.23130 D11 0.95801 -0.00013 0.02547 -0.06721 -0.04148 0.91652 D12 2.94483 -0.00007 0.03062 -0.04275 -0.01294 2.93189 D13 -1.19305 -0.00016 0.02630 0.03306 0.05903 -1.13402 D14 3.11444 -0.00010 0.02486 -0.11057 -0.08512 3.02932 D15 -1.18193 -0.00004 0.03001 -0.08611 -0.05658 -1.23850 D16 0.96338 -0.00013 0.02570 -0.01030 0.01539 0.97877 D17 -1.16857 0.00007 0.02830 -0.03917 -0.01006 -1.17863 D18 0.81825 0.00013 0.03345 -0.01471 0.01848 0.83674 D19 2.96356 0.00004 0.02913 0.06110 0.09045 3.05401 D20 -3.12429 0.00003 -0.09628 0.48954 0.39367 -2.73062 D21 0.01548 -0.00012 -0.09850 0.53092 0.43297 0.44845 D22 1.00242 -0.00003 -0.09542 0.58635 0.49032 1.49275 D23 -2.14099 -0.00018 -0.09764 0.62773 0.52963 -1.61137 D24 -0.96792 -0.00024 -0.10144 0.59156 0.49009 -0.47782 D25 2.17185 -0.00039 -0.10366 0.63294 0.52940 2.70125 D26 -3.13679 0.00013 0.00424 -0.06229 -0.05796 3.08843 D27 0.01481 0.00005 0.00527 -0.13684 -0.13144 -0.11663 D28 0.00291 -0.00002 0.00195 -0.01950 -0.01768 -0.01477 D29 -3.12867 -0.00010 0.00299 -0.09405 -0.09116 3.06336 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 2.311698 0.001800 NO RMS Displacement 0.606673 0.001200 NO Predicted change in Energy=-8.086958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956308 3.333498 -2.185781 2 1 0 -4.002063 3.444173 -1.943295 3 1 0 -2.690045 2.914410 -3.144932 4 6 0 -2.002769 3.711598 -1.322288 5 1 0 -0.966581 3.573600 -1.604432 6 6 0 -2.297702 4.388224 0.015297 7 1 0 -3.350658 4.630971 0.072568 8 1 0 -1.725139 5.310208 0.053615 9 6 0 -1.938097 3.489483 1.211860 10 1 0 -0.897902 3.166103 1.062949 11 1 0 -1.942787 4.017748 2.157746 12 6 0 -2.755086 2.205968 1.354510 13 1 0 -2.799620 1.787702 2.349968 14 6 0 -3.372168 1.550437 0.359034 15 1 0 -3.883922 0.621973 0.563545 16 1 0 -3.418112 1.959403 -0.632287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079190 0.000000 3 H 1.080047 1.856332 0.000000 4 C 1.340827 2.110531 2.104730 0.000000 5 H 2.086775 3.057078 2.403747 1.082744 0.000000 6 C 2.528034 2.762637 3.509004 1.527725 2.249226 7 H 2.634215 2.428276 3.706117 2.146550 3.100676 8 H 3.230798 3.557263 4.111155 2.127379 2.518003 9 C 3.550359 3.770545 4.458449 2.544685 2.980339 10 H 3.849585 4.330201 4.580545 2.684707 2.699202 11 H 4.512389 4.624732 5.467554 3.493990 3.912062 12 C 3.720951 3.736793 4.555338 3.161985 3.718132 13 H 4.794482 4.756246 5.610294 4.221589 4.710280 14 C 3.135017 3.046920 3.821451 3.061489 3.706108 15 H 3.971352 3.776642 4.520334 4.079325 4.682212 16 H 2.124793 2.065014 2.784871 2.355734 3.092038 6 7 8 9 10 6 C 0.000000 7 H 1.082092 0.000000 8 H 1.085979 1.761827 0.000000 9 C 1.539095 2.143901 2.168392 0.000000 10 H 2.133213 3.023691 2.510032 1.099434 0.000000 11 H 2.203022 2.589616 2.478949 1.083415 1.736568 12 C 2.600949 2.806907 3.519862 1.528146 2.110924 13 H 3.530627 3.684342 4.340022 2.221164 2.678234 14 C 3.053796 3.093900 4.116049 2.558079 3.037740 15 H 4.123266 4.074003 5.186514 3.525501 3.954531 16 H 2.752064 2.763811 3.816348 2.816463 3.268242 11 12 13 14 15 11 H 0.000000 12 C 2.141861 0.000000 13 H 2.396710 1.080678 0.000000 14 C 3.371368 1.342194 2.085168 0.000000 15 H 4.223834 2.099747 2.392894 1.079705 0.000000 16 H 3.767978 2.108972 3.050551 1.073350 1.853568 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 -1.990735 -0.770880 0.102594 2 1 0 -1.766820 -1.132912 1.094282 3 1 0 -2.723715 -1.300992 -0.487512 4 6 0 -1.380477 0.316469 -0.390432 5 1 0 -1.629988 0.638231 -1.393701 6 6 0 -0.397060 1.167069 0.411635 7 1 0 -0.394529 0.839827 1.443056 8 1 0 -0.741501 2.196276 0.373621 9 6 0 1.037802 1.066535 -0.135976 10 1 0 0.982496 1.291774 -1.210669 11 1 0 1.705583 1.811233 0.280295 12 6 0 1.698734 -0.307483 -0.033648 13 1 0 2.779412 -0.308243 -0.034243 14 6 0 1.060103 -1.487041 0.014087 15 1 0 1.628297 -2.404867 0.036770 16 1 0 -0.009433 -1.538336 0.088547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0714573 2.9175552 2.0214143 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 223.4269173587 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= 3.59D-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= 0.998838 -0.020215 -0.013322 0.041662 Ang= -5.52 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) = -234.610992572 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0097 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 0.017226960 0.010864315 0.001448130 2 1 -0.005336271 0.001942325 -0.002486010 3 1 -0.001973365 -0.003464586 -0.003677336 4 6 -0.016918581 0.011430188 -0.003726191 5 1 0.005435806 -0.000322553 0.001939513 6 6 0.004766655 -0.018688493 -0.006578841 7 1 -0.008182369 0.004488347 -0.001574861 8 1 0.002890864 0.006503448 0.002965174 9 6 0.003548855 -0.017046119 -0.007402728 10 1 0.003082406 0.001132375 0.003732347 11 1 -0.002488328 0.008126720 0.004760642 12 6 -0.001645624 0.004740449 -0.013776232 13 1 0.003162086 -0.002838547 0.006054393 14 6 -0.000825597 0.005116161 0.017835973 15 1 -0.003277385 -0.003956335 0.000536418 16 1 0.000533888 -0.008027694 -0.000050390 ------------------------------------------------------------------- Cartesian Forces: Max 0.018688493 RMS 0.007495640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054844655 RMS 0.012850790 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 4 5 7 6 DE= 1.13D-02 DEPred=-8.09D-04 R=-1.40D+01 Trust test=-1.40D+01 RLast= 2.91D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75340. Iteration 1 RMS(Cart)= 0.14682750 RMS(Int)= 0.18900810 Iteration 2 RMS(Cart)= 0.13144289 RMS(Int)= 0.12344633 Iteration 3 RMS(Cart)= 0.10923299 RMS(Int)= 0.06428608 Iteration 4 RMS(Cart)= 0.10627240 RMS(Int)= 0.00757414 Iteration 5 RMS(Cart)= 0.01096105 RMS(Int)= 0.00011997 Iteration 6 RMS(Cart)= 0.00010352 RMS(Int)= 0.00009608 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03937 0.00481 0.01243 0.00000 0.01243 2.05181 R2 2.04099 0.00412 0.00784 0.00000 0.00784 2.04884 R3 2.53380 -0.00665 -0.01113 0.00000 -0.01113 2.52267 R4 2.04609 0.00474 0.01008 0.00000 0.01008 2.05617 R5 2.88698 -0.00367 -0.01717 0.00000 -0.01717 2.86981 R6 2.04486 0.00889 0.02237 0.00000 0.02237 2.06723 R7 2.05220 0.00715 0.01632 0.00000 0.01632 2.06852 R8 2.90847 0.01702 -0.00783 0.00000 -0.00783 2.90064 R9 2.07763 0.00208 0.00208 0.00000 0.00208 2.07971 R10 2.04736 0.00813 0.02291 0.00000 0.02291 2.07027 R11 2.88778 0.00626 -0.02890 0.00000 -0.02890 2.85888 R12 2.04219 0.00655 0.01412 0.00000 0.01412 2.05631 R13 2.53638 -0.00859 -0.01188 0.00000 -0.01188 2.52449 R14 2.04035 0.00506 0.00851 0.00000 0.00851 2.04885 R15 2.02834 -0.00303 0.01725 0.00000 0.01725 2.04558 A1 2.06943 -0.00398 -0.02881 0.00000 -0.02881 2.04062 A2 2.11239 0.00166 0.01294 0.00000 0.01294 2.12533 A3 2.10135 0.00232 0.01588 0.00000 0.01588 2.11723 A4 2.06783 -0.00356 0.00248 0.00000 0.00253 2.07036 A5 2.15490 0.01287 0.02272 0.00000 0.02277 2.17767 A6 2.05935 -0.00946 -0.02440 0.00000 -0.02435 2.03501 A7 1.91086 -0.00959 0.00744 0.00000 0.00756 1.91842 A8 1.88086 -0.01433 0.01828 0.00000 0.01821 1.89908 A9 1.95730 0.04043 0.02476 0.00000 0.02485 1.98215 A10 1.89728 0.00409 -0.04096 0.00000 -0.04093 1.85635 A11 1.89358 -0.00265 0.00929 0.00000 0.00944 1.90302 A12 1.92319 -0.01879 -0.02273 0.00000 -0.02265 1.90054 A13 1.86243 -0.00925 0.03159 0.00000 0.03185 1.89427 A14 1.97471 -0.02289 -0.04992 0.00000 -0.04987 1.92484 A15 2.02430 0.05484 0.00682 0.00000 0.00716 2.03146 A16 1.83979 0.00639 -0.01087 0.00000 -0.01106 1.82873 A17 1.84566 -0.01023 0.03632 0.00000 0.03664 1.88231 A18 1.90257 -0.02163 -0.01168 0.00000 -0.01149 1.89109 A19 2.01873 -0.02094 -0.01445 0.00000 -0.01441 2.00431 A20 2.19787 0.03850 0.01473 0.00000 0.01477 2.21264 A21 2.06600 -0.01755 0.00016 0.00000 0.00020 2.06620 A22 2.09142 -0.00329 0.01732 0.00000 0.01746 2.10888 A23 2.11599 0.00801 0.01657 0.00000 0.01671 2.13270 A24 2.07407 -0.00454 -0.03264 0.00000 -0.03249 2.04158 D1 3.13213 0.00425 0.00226 0.00000 0.00230 3.13444 D2 -0.06095 0.00056 0.03463 0.00000 0.03459 -0.02636 D3 -0.01480 0.00335 0.00634 0.00000 0.00639 -0.00841 D4 3.07530 -0.00034 0.03872 0.00000 0.03867 3.11398 D5 -0.14125 -0.00151 0.77253 0.00000 0.77255 0.63129 D6 -2.20201 0.00709 0.80708 0.00000 0.80699 -1.39503 D7 1.96155 0.01491 0.80688 0.00000 0.80686 2.76841 D8 2.94908 -0.00503 0.80488 0.00000 0.80495 -2.52916 D9 0.88832 0.00357 0.83942 0.00000 0.83939 1.72771 D10 -1.23130 0.01139 0.83922 0.00000 0.83927 -0.39203 D11 0.91652 -0.00098 0.03125 0.00000 0.03121 0.94773 D12 2.93189 -0.01121 0.00975 0.00000 0.00990 2.94179 D13 -1.13402 -0.01403 -0.04447 0.00000 -0.04442 -1.17844 D14 3.02932 0.01090 0.06413 0.00000 0.06402 3.09334 D15 -1.23850 0.00067 0.04262 0.00000 0.04272 -1.19579 D16 0.97877 -0.00214 -0.01160 0.00000 -0.01160 0.96717 D17 -1.17863 0.00329 0.00758 0.00000 0.00743 -1.17120 D18 0.83674 -0.00695 -0.01393 0.00000 -0.01388 0.82286 D19 3.05401 -0.00976 -0.06815 0.00000 -0.06819 2.98582 D20 -2.73062 0.00603 -0.29659 0.00000 -0.29666 -3.02728 D21 0.44845 0.00607 -0.32620 0.00000 -0.32630 0.12215 D22 1.49275 -0.00694 -0.36941 0.00000 -0.36930 1.12344 D23 -1.61137 -0.00689 -0.39902 0.00000 -0.39894 -2.01031 D24 -0.47782 0.00053 -0.36924 0.00000 -0.36924 -0.84706 D25 2.70125 0.00058 -0.39885 0.00000 -0.39887 2.30237 D26 3.08843 0.00060 0.04367 0.00000 0.04365 3.13208 D27 -0.11663 0.00369 0.09902 0.00000 0.09900 -0.01762 D28 -0.01477 0.00067 0.01332 0.00000 0.01334 -0.00143 D29 3.06336 0.00376 0.06868 0.00000 0.06870 3.13206 Item Value Threshold Converged? Maximum Force 0.054845 0.000450 NO RMS Force 0.012851 0.000300 NO Maximum Displacement 1.784790 0.001800 NO RMS Displacement 0.461118 0.001200 NO Predicted change in Energy=-8.908981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761895 3.736369 -2.514356 2 1 0 -3.627068 4.388643 -2.584411 3 1 0 -2.443503 3.243694 -3.426158 4 6 0 -2.115595 3.547356 -1.361693 5 1 0 -1.258543 2.877127 -1.348480 6 6 0 -2.471471 4.221982 -0.048491 7 1 0 -3.557148 4.327825 0.033880 8 1 0 -2.061997 5.237120 -0.050891 9 6 0 -1.945985 3.477008 1.186401 10 1 0 -0.861205 3.331187 1.071647 11 1 0 -2.050956 4.101862 2.080126 12 6 0 -2.567469 2.127778 1.472861 13 1 0 -2.258957 1.672496 2.411805 14 6 0 -3.427398 1.462335 0.696749 15 1 0 -3.807855 0.491617 0.994175 16 1 0 -3.781914 1.861100 -0.245089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085769 0.000000 3 H 1.084197 1.849397 0.000000 4 C 1.334939 2.118338 2.112285 0.000000 5 H 2.087494 3.069547 2.419762 1.088081 0.000000 6 C 2.529952 2.791786 3.516598 1.518641 2.229305 7 H 2.734183 2.619931 3.793074 2.152866 3.049431 8 H 2.968294 3.096463 3.938492 2.139247 2.810488 9 C 3.798497 4.228019 4.645176 2.554702 2.694078 10 H 4.078752 4.704782 4.768813 2.746156 2.494206 11 H 4.663506 4.931966 5.586566 3.486801 3.726022 12 C 4.303867 4.764003 5.026035 3.202201 3.199184 13 H 5.364661 5.849048 6.048515 4.216034 4.073292 14 C 3.990654 4.401041 4.597788 3.210191 3.299778 15 H 4.892058 5.293937 5.382818 4.213240 4.204484 16 H 3.115549 3.447445 3.717810 2.620474 2.935504 6 7 8 9 10 6 C 0.000000 7 H 1.093929 0.000000 8 H 1.094615 1.751992 0.000000 9 C 1.534953 2.155931 2.154611 0.000000 10 H 2.154340 3.055872 2.516858 1.100536 0.000000 11 H 2.173079 2.550843 2.414574 1.095539 1.739677 12 C 2.590254 2.808975 3.499333 1.512853 2.126148 13 H 3.549380 3.793495 4.337074 2.203595 2.549704 14 C 3.014105 2.944022 4.083171 2.548185 3.196640 15 H 4.097400 3.962513 5.163330 3.523644 4.092909 16 H 2.707337 2.492605 3.793855 2.833894 3.524982 11 12 13 14 15 11 H 0.000000 12 C 2.128982 0.000000 13 H 2.460710 1.088153 0.000000 14 C 3.282594 1.335905 2.085866 0.000000 15 H 4.159309 2.108250 2.408990 1.084206 0.000000 16 H 3.663858 2.120695 3.068234 1.082476 1.847141 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 -2.438213 -0.579323 0.011924 2 1 0 -2.760261 -0.513997 1.046773 3 1 0 -3.049288 -1.176440 -0.655550 4 6 0 -1.342179 0.045807 -0.423948 5 1 0 -1.062934 -0.060220 -1.470227 6 6 0 -0.450055 0.927841 0.431855 7 1 0 -0.387235 0.522124 1.445821 8 1 0 -0.913203 1.915443 0.523056 9 6 0 0.968816 1.094211 -0.129578 10 1 0 0.894604 1.455325 -1.166530 11 1 0 1.498401 1.889678 0.406125 12 6 0 1.841005 -0.141916 -0.130358 13 1 0 2.873814 0.027583 -0.428103 14 6 0 1.466450 -1.385210 0.183603 15 1 0 2.173687 -2.205913 0.141595 16 1 0 0.457471 -1.622050 0.496049 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0018241 2.2765996 1.8073300 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 219.4529630422 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= 3.17D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.008086 0.000480 0.014025 Ang= -1.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 0.014561 0.014827 -0.026429 Ang= 3.85 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.622682604 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.002076853 -0.001335066 0.002817411 2 1 -0.001217843 0.000523207 -0.000396646 3 1 -0.000078466 -0.000084645 -0.001264173 4 6 -0.003972401 0.004000392 -0.000940623 5 1 0.001815528 -0.000031417 0.000789580 6 6 0.000566717 -0.006122686 -0.001277337 7 1 -0.001920381 0.001415180 -0.001211104 8 1 0.001838332 0.001737916 0.001081761 9 6 0.000911333 -0.004130623 -0.000773166 10 1 0.001066072 0.000338411 0.000886874 11 1 -0.001146596 0.002041471 0.000687907 12 6 -0.001682619 0.001313376 -0.004032116 13 1 0.001460009 -0.000687835 0.001119315 14 6 0.001270660 0.002453062 0.004173950 15 1 -0.000706312 -0.001086941 0.000146196 16 1 -0.000280887 -0.000343803 -0.001807829 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122686 RMS 0.001987939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002942736 RMS 0.001184467 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 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00281 0.00564 0.01235 0.01364 Eigenvalues --- 0.02668 0.02683 0.02749 0.02761 0.03672 Eigenvalues --- 0.04657 0.05214 0.05870 0.09398 0.10078 Eigenvalues --- 0.12972 0.13609 0.15664 0.15992 0.16001 Eigenvalues --- 0.16019 0.16091 0.16801 0.21477 0.22027 Eigenvalues --- 0.22725 0.27580 0.28465 0.30456 0.31613 Eigenvalues --- 0.37150 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37257 0.37286 0.37540 0.48512 Eigenvalues --- 0.53931 0.62873 RFO step: Lambda=-4.10143930D-04 EMin= 3.67574754D-04 Quartic linear search produced a step of 0.06142. Iteration 1 RMS(Cart)= 0.08170882 RMS(Int)= 0.00367078 Iteration 2 RMS(Cart)= 0.00501465 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05181 0.00131 -0.00025 -0.00117 -0.00142 2.05039 R2 2.04884 0.00108 -0.00016 -0.00034 -0.00050 2.04834 R3 2.52267 -0.00150 0.00022 0.00109 0.00131 2.52398 R4 2.05617 0.00146 -0.00020 -0.00031 -0.00052 2.05566 R5 2.86981 -0.00256 0.00035 -0.00138 -0.00104 2.86878 R6 2.06723 0.00195 -0.00045 -0.00285 -0.00330 2.06392 R7 2.06852 0.00230 -0.00033 -0.00076 -0.00108 2.06744 R8 2.90064 0.00068 0.00016 0.00487 0.00503 2.90567 R9 2.07971 0.00091 -0.00004 -0.00057 -0.00061 2.07910 R10 2.07027 0.00184 -0.00046 -0.00245 -0.00291 2.06736 R11 2.85888 -0.00157 0.00058 0.00611 0.00669 2.86557 R12 2.05631 0.00167 -0.00028 -0.00115 -0.00144 2.05487 R13 2.52449 -0.00215 0.00024 0.00074 0.00098 2.52547 R14 2.04885 0.00126 -0.00017 -0.00036 -0.00053 2.04832 R15 2.04558 0.00154 -0.00035 -0.00200 -0.00235 2.04324 A1 2.04062 -0.00070 0.00058 0.00509 0.00567 2.04629 A2 2.12533 0.00006 -0.00026 -0.00345 -0.00371 2.12162 A3 2.11723 0.00064 -0.00032 -0.00164 -0.00196 2.11527 A4 2.07036 0.00043 -0.00005 0.00207 0.00200 2.07236 A5 2.17767 0.00120 -0.00045 -0.00319 -0.00367 2.17400 A6 2.03501 -0.00164 0.00049 0.00094 0.00141 2.03641 A7 1.91842 -0.00130 -0.00014 -0.00333 -0.00348 1.91494 A8 1.89908 -0.00064 -0.00037 -0.00708 -0.00747 1.89161 A9 1.98215 0.00294 -0.00049 0.00055 0.00004 1.98219 A10 1.85635 0.00030 0.00083 0.00798 0.00880 1.86515 A11 1.90302 0.00064 -0.00018 0.00604 0.00586 1.90888 A12 1.90054 -0.00211 0.00046 -0.00368 -0.00324 1.89730 A13 1.89427 -0.00011 -0.00062 -0.00299 -0.00362 1.89066 A14 1.92484 -0.00187 0.00101 -0.00065 0.00035 1.92518 A15 2.03146 0.00221 -0.00012 0.00401 0.00388 2.03535 A16 1.82873 0.00031 0.00021 0.00407 0.00428 1.83300 A17 1.88231 -0.00021 -0.00071 -0.00398 -0.00469 1.87761 A18 1.89109 -0.00047 0.00025 -0.00044 -0.00020 1.89089 A19 2.00431 -0.00174 0.00029 0.00049 0.00078 2.00509 A20 2.21264 0.00241 -0.00029 0.00165 0.00135 2.21400 A21 2.06620 -0.00067 0.00000 -0.00212 -0.00212 2.06408 A22 2.10888 -0.00005 -0.00034 -0.00420 -0.00455 2.10433 A23 2.13270 0.00073 -0.00032 -0.00125 -0.00159 2.13112 A24 2.04158 -0.00068 0.00066 0.00542 0.00607 2.04765 D1 3.13444 -0.00011 -0.00004 0.00227 0.00223 3.13666 D2 -0.02636 -0.00031 -0.00070 -0.00970 -0.01040 -0.03676 D3 -0.00841 -0.00003 -0.00012 0.00104 0.00092 -0.00749 D4 3.11398 -0.00023 -0.00078 -0.01093 -0.01171 3.10227 D5 0.63129 -0.00131 -0.01553 -0.14484 -0.16037 0.47092 D6 -1.39503 -0.00058 -0.01623 -0.14853 -0.16475 -1.55978 D7 2.76841 0.00062 -0.01622 -0.13909 -0.15532 2.61309 D8 -2.52916 -0.00148 -0.01618 -0.15658 -0.17275 -2.70191 D9 1.72771 -0.00075 -0.01688 -0.16027 -0.17714 1.55057 D10 -0.39203 0.00045 -0.01687 -0.15083 -0.16771 -0.55974 D11 0.94773 -0.00004 -0.00063 -0.00107 -0.00170 0.94603 D12 2.94179 -0.00073 -0.00019 0.00176 0.00157 2.94336 D13 -1.17844 -0.00123 0.00090 0.00373 0.00463 -1.17381 D14 3.09334 0.00079 -0.00130 -0.00051 -0.00181 3.09153 D15 -1.19579 0.00009 -0.00085 0.00232 0.00147 -1.19432 D16 0.96717 -0.00040 0.00023 0.00430 0.00453 0.97170 D17 -1.17120 0.00034 -0.00016 0.01027 0.01011 -1.16109 D18 0.82286 -0.00036 0.00028 0.01310 0.01338 0.83624 D19 2.98582 -0.00085 0.00137 0.01507 0.01644 3.00226 D20 -3.02728 0.00045 0.00596 0.00757 0.01353 -3.01375 D21 0.12215 0.00021 0.00655 0.00441 0.01096 0.13312 D22 1.12344 -0.00077 0.00743 0.01187 0.01930 1.14274 D23 -2.01031 -0.00101 0.00803 0.00871 0.01674 -1.99358 D24 -0.84706 -0.00079 0.00742 0.00934 0.01676 -0.83030 D25 2.30237 -0.00104 0.00802 0.00618 0.01419 2.31657 D26 3.13208 0.00023 -0.00088 0.00221 0.00133 3.13341 D27 -0.01762 0.00081 -0.00199 -0.00304 -0.00504 -0.02266 D28 -0.00143 -0.00002 -0.00027 -0.00106 -0.00133 -0.00275 D29 3.13206 0.00056 -0.00138 -0.00631 -0.00769 3.12436 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.336219 0.001800 NO RMS Displacement 0.081968 0.001200 NO Predicted change in Energy=-2.607764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802221 3.668329 -2.475267 2 1 0 -3.741587 4.210724 -2.501078 3 1 0 -2.474387 3.199675 -3.396029 4 6 0 -2.075462 3.581746 -1.358022 5 1 0 -1.142853 3.022326 -1.382781 6 6 0 -2.436210 4.247470 -0.042243 7 1 0 -3.518751 4.378226 0.019955 8 1 0 -1.994359 5.248234 -0.029397 9 6 0 -1.943991 3.475170 1.192880 10 1 0 -0.861628 3.308125 1.087757 11 1 0 -2.050127 4.089457 2.091893 12 6 0 -2.591736 2.129433 1.455311 13 1 0 -2.315470 1.664893 2.398868 14 6 0 -3.441154 1.478934 0.654461 15 1 0 -3.839253 0.512557 0.941731 16 1 0 -3.769769 1.890199 -0.289965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085019 0.000000 3 H 1.083935 1.851744 0.000000 4 C 1.335632 2.116167 2.111538 0.000000 5 H 2.089102 3.068598 2.420249 1.087807 0.000000 6 C 2.527643 2.784103 3.513861 1.518092 2.229528 7 H 2.691376 2.536399 3.761466 2.148554 3.074252 8 H 3.021758 3.199756 3.970042 2.132840 2.740689 9 C 3.772157 4.173453 4.627667 2.556510 2.735127 10 H 4.073180 4.689199 4.766245 2.744102 2.502864 11 H 4.647790 4.896031 5.575751 3.487166 3.746368 12 C 4.226340 4.615944 4.969376 3.207895 3.309273 13 H 5.292247 5.703029 5.996803 4.224471 4.185514 14 C 3.872581 4.184538 4.505781 3.215124 3.437238 15 H 4.765524 5.053604 5.282010 4.221344 4.355787 16 H 2.978833 3.205409 3.611146 2.621593 3.062132 6 7 8 9 10 6 C 0.000000 7 H 1.092181 0.000000 8 H 1.094041 1.755882 0.000000 9 C 1.537613 2.161280 2.154125 0.000000 10 H 2.153736 3.057061 2.509011 1.100212 0.000000 11 H 2.174526 2.556007 2.417797 1.094001 1.741063 12 C 2.598641 2.824300 3.505444 1.516394 2.125484 13 H 3.555743 3.803851 4.340497 2.206696 2.555950 14 C 3.026566 2.968924 4.094936 2.552714 3.191809 15 H 4.109296 3.986952 5.174299 3.525928 4.086903 16 H 2.719646 2.519789 3.807411 2.836269 3.516521 11 12 13 14 15 11 H 0.000000 12 C 2.130791 0.000000 13 H 2.458282 1.087392 0.000000 14 C 3.288769 1.336422 2.084395 0.000000 15 H 4.161497 2.105791 2.402716 1.083924 0.000000 16 H 3.669762 2.119194 3.065220 1.081234 1.849271 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 -2.374901 -0.621894 0.024019 2 1 0 -2.600580 -0.681662 1.083624 3 1 0 -3.012421 -1.180741 -0.651386 4 6 0 -1.356428 0.111089 -0.433543 5 1 0 -1.168679 0.134538 -1.504769 6 6 0 -0.447413 0.960391 0.436503 7 1 0 -0.410501 0.545330 1.446068 8 1 0 -0.884810 1.959713 0.519961 9 6 0 0.982479 1.092259 -0.113292 10 1 0 0.922641 1.462383 -1.147649 11 1 0 1.529619 1.865874 0.433513 12 6 0 1.824406 -0.168869 -0.126121 13 1 0 2.865858 -0.020951 -0.401655 14 6 0 1.414511 -1.409158 0.156177 15 1 0 2.105768 -2.242644 0.107645 16 1 0 0.397177 -1.624739 0.452191 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8012309 2.3451477 1.8315875 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 219.6592957624 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= 3.31D-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= 0.999953 -0.008941 -0.001776 0.003439 Ang= -1.12 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) = -234.623016366 A.U. after 12 cycles NFock= 12 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 0.003732358 -0.001281805 0.003571614 2 1 -0.001607150 0.000575697 -0.000726810 3 1 -0.000512835 -0.000213447 -0.001556129 4 6 -0.005461853 0.004946687 -0.001013774 5 1 0.002058657 -0.000097923 0.000926285 6 6 0.002006728 -0.008495386 -0.001860174 7 1 -0.002664161 0.001867219 -0.000882167 8 1 0.001650382 0.002403581 0.001478023 9 6 0.000080990 -0.006182888 -0.001955277 10 1 0.001316507 0.000613319 0.001234582 11 1 -0.001044997 0.002610457 0.001342808 12 6 -0.001964201 0.002837717 -0.005175661 13 1 0.001957857 -0.000755387 0.001561400 14 6 0.001759973 0.003107715 0.005626459 15 1 -0.000975838 -0.001304448 -0.000171996 16 1 -0.000332418 -0.000631106 -0.002399183 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495386 RMS 0.002703956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003778732 RMS 0.001538833 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.34D-04 DEPred=-2.61D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 1.2000D+00 1.2341D+00 Trust test= 1.28D+00 RLast= 4.11D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00187 0.00445 0.01233 0.01343 Eigenvalues --- 0.02679 0.02683 0.02711 0.02774 0.03685 Eigenvalues --- 0.04000 0.05218 0.05777 0.09407 0.09974 Eigenvalues --- 0.12589 0.13306 0.15718 0.15988 0.16000 Eigenvalues --- 0.16018 0.16059 0.16524 0.21554 0.22030 Eigenvalues --- 0.22455 0.26288 0.28299 0.28474 0.31000 Eigenvalues --- 0.37110 0.37175 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37288 0.37447 0.40208 Eigenvalues --- 0.53907 0.55178 RFO step: Lambda=-1.29981363D-03 EMin= 1.01441992D-03 Quartic linear search produced a step of 0.45763. Iteration 1 RMS(Cart)= 0.09085828 RMS(Int)= 0.00409581 Iteration 2 RMS(Cart)= 0.00536518 RMS(Int)= 0.00009654 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00009635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05039 0.00170 -0.00065 0.00294 0.00229 2.05268 R2 2.04834 0.00126 -0.00023 0.00298 0.00275 2.05109 R3 2.52398 -0.00201 0.00060 -0.00239 -0.00179 2.52219 R4 2.05566 0.00179 -0.00024 0.00435 0.00412 2.05977 R5 2.86878 -0.00319 -0.00047 -0.01258 -0.01306 2.85572 R6 2.06392 0.00281 -0.00151 0.00282 0.00131 2.06523 R7 2.06744 0.00288 -0.00050 0.00636 0.00586 2.07330 R8 2.90567 0.00016 0.00230 0.00919 0.01150 2.91716 R9 2.07910 0.00108 -0.00028 0.00012 -0.00016 2.07894 R10 2.06736 0.00267 -0.00133 0.00429 0.00296 2.07033 R11 2.86557 -0.00318 0.00306 0.00066 0.00372 2.86929 R12 2.05487 0.00218 -0.00066 0.00402 0.00336 2.05823 R13 2.52547 -0.00269 0.00045 -0.00399 -0.00354 2.52193 R14 2.04832 0.00148 -0.00024 0.00336 0.00312 2.05144 R15 2.04324 0.00196 -0.00107 0.00266 0.00159 2.04482 A1 2.04629 -0.00124 0.00259 0.00096 0.00356 2.04984 A2 2.12162 0.00028 -0.00170 -0.00435 -0.00605 2.11558 A3 2.11527 0.00095 -0.00090 0.00339 0.00249 2.11776 A4 2.07236 0.00021 0.00091 0.00675 0.00759 2.07995 A5 2.17400 0.00205 -0.00168 0.00289 0.00114 2.17514 A6 2.03641 -0.00226 0.00065 -0.01001 -0.00943 2.02698 A7 1.91494 -0.00131 -0.00159 -0.00515 -0.00719 1.90775 A8 1.89161 -0.00069 -0.00342 -0.01285 -0.01629 1.87532 A9 1.98219 0.00378 0.00002 0.01582 0.01563 1.99782 A10 1.86515 0.00019 0.00403 0.00437 0.00854 1.87370 A11 1.90888 0.00039 0.00268 0.02231 0.02493 1.93381 A12 1.89730 -0.00258 -0.00148 -0.02571 -0.02708 1.87021 A13 1.89066 -0.00018 -0.00165 0.00663 0.00482 1.89548 A14 1.92518 -0.00217 0.00016 -0.02706 -0.02685 1.89833 A15 2.03535 0.00283 0.00178 0.01470 0.01639 2.05174 A16 1.83300 0.00020 0.00196 0.00717 0.00916 1.84217 A17 1.87761 -0.00014 -0.00215 0.00628 0.00396 1.88157 A18 1.89089 -0.00073 -0.00009 -0.00728 -0.00732 1.88357 A19 2.00509 -0.00243 0.00036 -0.00793 -0.00770 1.99739 A20 2.21400 0.00302 0.00062 0.01276 0.01326 2.22725 A21 2.06408 -0.00059 -0.00097 -0.00470 -0.00579 2.05829 A22 2.10433 0.00023 -0.00208 -0.00414 -0.00623 2.09810 A23 2.13112 0.00100 -0.00073 0.00380 0.00307 2.13418 A24 2.04765 -0.00121 0.00278 0.00046 0.00323 2.05088 D1 3.13666 -0.00004 0.00102 0.00418 0.00525 -3.14127 D2 -0.03676 -0.00018 -0.00476 -0.01072 -0.01553 -0.05229 D3 -0.00749 0.00010 0.00042 0.00559 0.00607 -0.00142 D4 3.10227 -0.00003 -0.00536 -0.00930 -0.01471 3.08756 D5 0.47092 -0.00132 -0.07339 -0.07117 -0.14452 0.32640 D6 -1.55978 -0.00043 -0.07540 -0.06631 -0.14178 -1.70156 D7 2.61309 0.00088 -0.07108 -0.03484 -0.10601 2.50708 D8 -2.70191 -0.00141 -0.07906 -0.08551 -0.16445 -2.86636 D9 1.55057 -0.00053 -0.08106 -0.08065 -0.16171 1.38886 D10 -0.55974 0.00079 -0.07675 -0.04918 -0.12594 -0.68568 D11 0.94603 0.00004 -0.00078 -0.00912 -0.00998 0.93605 D12 2.94336 -0.00098 0.00072 -0.01128 -0.01069 2.93267 D13 -1.17381 -0.00160 0.00212 -0.03284 -0.03088 -1.20469 D14 3.09153 0.00129 -0.00083 0.01198 0.01138 3.10291 D15 -1.19432 0.00027 0.00067 0.00981 0.01067 -1.18365 D16 0.97170 -0.00036 0.00207 -0.01174 -0.00952 0.96217 D17 -1.16109 0.00028 0.00463 0.01512 0.01972 -1.14137 D18 0.83624 -0.00074 0.00612 0.01295 0.01901 0.85526 D19 3.00226 -0.00136 0.00753 -0.00861 -0.00118 3.00108 D20 -3.01375 0.00058 0.00619 -0.09335 -0.08713 -3.10088 D21 0.13312 0.00039 0.00502 -0.12224 -0.11718 0.01593 D22 1.14274 -0.00101 0.00883 -0.11704 -0.10825 1.03449 D23 -1.99358 -0.00120 0.00766 -0.14593 -0.13831 -2.13188 D24 -0.83030 -0.00082 0.00767 -0.12493 -0.11726 -0.94756 D25 2.31657 -0.00101 0.00650 -0.15382 -0.14732 2.16925 D26 3.13341 0.00016 0.00061 0.03035 0.03097 -3.11881 D27 -0.02266 0.00108 -0.00230 0.04032 0.03802 0.01536 D28 -0.00275 -0.00003 -0.00061 0.00061 0.00000 -0.00276 D29 3.12436 0.00089 -0.00352 0.01057 0.00705 3.13141 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.352657 0.001800 NO RMS Displacement 0.091335 0.001200 NO Predicted change in Energy=-8.303763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782966 3.645919 -2.480785 2 1 0 -3.785350 4.064240 -2.469198 3 1 0 -2.422111 3.237513 -3.419432 4 6 0 -2.024494 3.636927 -1.382594 5 1 0 -1.023260 3.208945 -1.431889 6 6 0 -2.424741 4.243419 -0.057586 7 1 0 -3.508896 4.379343 -0.035204 8 1 0 -1.968761 5.239697 -0.000681 9 6 0 -1.945863 3.452214 1.178403 10 1 0 -0.858901 3.302028 1.099444 11 1 0 -2.092871 4.070088 2.071092 12 6 0 -2.584030 2.098892 1.436635 13 1 0 -2.238015 1.602947 2.342507 14 6 0 -3.516155 1.485012 0.704985 15 1 0 -3.905912 0.520280 1.014582 16 1 0 -3.916632 1.918035 -0.202205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086232 0.000000 3 H 1.085390 1.856028 0.000000 4 C 1.334685 2.112799 2.113372 0.000000 5 H 2.094682 3.071918 2.430623 1.089985 0.000000 6 C 2.521353 2.774750 3.509111 1.511183 2.218782 7 H 2.654383 2.469827 3.733347 2.137777 3.082036 8 H 3.058427 3.282571 3.987747 2.116994 2.658248 9 C 3.758712 4.130773 4.627418 2.568853 2.779209 10 H 4.079011 4.677636 4.782053 2.762477 2.538371 11 H 4.623390 4.845489 5.563042 3.481415 3.762514 12 C 4.216520 4.534456 4.990397 3.259858 3.449151 13 H 5.266388 5.621807 5.992131 4.249592 4.277957 14 C 3.918701 4.098820 4.612917 3.348697 3.708463 15 H 4.821641 4.971007 5.407911 4.358861 4.639377 16 H 3.076152 3.124530 3.784860 2.815687 3.398555 6 7 8 9 10 6 C 0.000000 7 H 1.092872 0.000000 8 H 1.097144 1.764487 0.000000 9 C 1.543696 2.185288 2.141461 0.000000 10 H 2.162589 3.077419 2.489302 1.100125 0.000000 11 H 2.161354 2.556805 2.382358 1.095570 1.748341 12 C 2.618599 2.867428 3.508430 1.518361 2.130094 13 H 3.573150 3.870015 4.334624 2.204603 2.516750 14 C 3.062925 2.987488 4.121899 2.561216 3.243168 15 H 4.147912 4.018960 5.201558 3.530562 4.126693 16 H 2.766597 2.500435 3.855937 2.853719 3.599923 11 12 13 14 15 11 H 0.000000 12 C 2.128236 0.000000 13 H 2.486266 1.089170 0.000000 14 C 3.251862 1.334548 2.080632 0.000000 15 H 4.123648 2.101789 2.391115 1.085573 0.000000 16 H 3.622888 2.119984 3.064734 1.082074 1.853215 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 -2.351044 -0.693426 0.001869 2 1 0 -2.466309 -0.919109 1.058127 3 1 0 -3.028507 -1.182332 -0.691013 4 6 0 -1.413120 0.154309 -0.425951 5 1 0 -1.327128 0.356914 -1.493483 6 6 0 -0.476863 0.925317 0.475518 7 1 0 -0.451356 0.451478 1.459994 8 1 0 -0.898947 1.929517 0.606485 9 6 0 0.950542 1.100963 -0.085430 10 1 0 0.880733 1.542788 -1.090514 11 1 0 1.480351 1.840940 0.524497 12 6 0 1.824535 -0.136866 -0.182052 13 1 0 2.833507 0.051187 -0.546611 14 6 0 1.502623 -1.389059 0.148707 15 1 0 2.233712 -2.185391 0.049542 16 1 0 0.523908 -1.653417 0.527014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7411697 2.3018171 1.8084317 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 218.7782014096 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= 3.40D-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= 0.999722 -0.019409 -0.004649 -0.012560 Ang= -2.70 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) = -234.623734516 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.003178116 -0.001437549 0.002423735 2 1 -0.000913963 0.000141223 -0.001169977 3 1 -0.001077085 0.000012468 -0.000614959 4 6 -0.002934293 0.001925635 -0.000611220 5 1 0.000665557 -0.000060860 0.000099347 6 6 0.004589054 -0.006406667 -0.000658298 7 1 -0.001794430 0.001596015 0.001327236 8 1 -0.000740478 0.001827787 0.001324665 9 6 -0.003382315 -0.005597683 -0.003409784 10 1 0.000611581 0.001077148 0.000953142 11 1 0.000427590 0.001170397 0.001763705 12 6 -0.000997488 0.004741543 -0.002433233 13 1 0.001645964 -0.000132596 0.000710493 14 6 0.002037427 0.001878775 0.003666563 15 1 -0.000753423 -0.000360519 -0.001269787 16 1 -0.000561813 -0.000375118 -0.002101627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006406667 RMS 0.002203724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005947773 RMS 0.001253867 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 9 10 DE= -7.18D-04 DEPred=-8.30D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.0182D+00 1.4015D+00 Trust test= 8.65D-01 RLast= 4.67D-01 DXMaxT set to 1.40D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00213 0.00482 0.01267 0.01392 Eigenvalues --- 0.02647 0.02683 0.02705 0.02800 0.03590 Eigenvalues --- 0.04204 0.05253 0.05520 0.09673 0.10044 Eigenvalues --- 0.13054 0.13510 0.15641 0.15944 0.15999 Eigenvalues --- 0.16016 0.16108 0.16158 0.21265 0.22039 Eigenvalues --- 0.22114 0.25790 0.28200 0.28483 0.34030 Eigenvalues --- 0.36087 0.37167 0.37213 0.37230 0.37230 Eigenvalues --- 0.37231 0.37254 0.37287 0.37391 0.38545 Eigenvalues --- 0.53778 0.54265 RFO step: Lambda=-7.10142817D-04 EMin= 9.34957397D-04 Quartic linear search produced a step of 0.05745. Iteration 1 RMS(Cart)= 0.07507836 RMS(Int)= 0.00263988 Iteration 2 RMS(Cart)= 0.00385303 RMS(Int)= 0.00004278 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00004231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 0.00089 0.00013 0.00238 0.00251 2.05519 R2 2.05109 0.00017 0.00016 0.00084 0.00100 2.05209 R3 2.52219 -0.00121 -0.00010 -0.00210 -0.00220 2.51999 R4 2.05977 0.00063 0.00024 0.00268 0.00292 2.06269 R5 2.85572 -0.00063 -0.00075 -0.00684 -0.00759 2.84813 R6 2.06523 0.00201 0.00007 0.00465 0.00472 2.06995 R7 2.07330 0.00142 0.00034 0.00513 0.00546 2.07877 R8 2.91716 -0.00323 0.00066 -0.00636 -0.00570 2.91146 R9 2.07894 0.00039 -0.00001 0.00137 0.00136 2.08030 R10 2.07033 0.00204 0.00017 0.00573 0.00590 2.07623 R11 2.86929 -0.00595 0.00021 -0.01655 -0.01634 2.85295 R12 2.05823 0.00117 0.00019 0.00351 0.00371 2.06194 R13 2.52193 -0.00119 -0.00020 -0.00196 -0.00216 2.51977 R14 2.05144 0.00023 0.00018 0.00101 0.00119 2.05263 R15 2.04482 0.00182 0.00009 0.00353 0.00362 2.04844 A1 2.04984 -0.00164 0.00020 -0.00917 -0.00897 2.04088 A2 2.11558 0.00081 -0.00035 0.00370 0.00335 2.11892 A3 2.11776 0.00083 0.00014 0.00548 0.00562 2.12338 A4 2.07995 -0.00084 0.00044 -0.00187 -0.00148 2.07847 A5 2.17514 0.00208 0.00007 0.01137 0.01139 2.18653 A6 2.02698 -0.00122 -0.00054 -0.00868 -0.00927 2.01771 A7 1.90775 0.00094 -0.00041 0.00577 0.00533 1.91309 A8 1.87532 0.00094 -0.00094 0.00755 0.00663 1.88195 A9 1.99782 -0.00005 0.00090 0.00796 0.00883 2.00665 A10 1.87370 -0.00078 0.00049 -0.01238 -0.01194 1.86176 A11 1.93381 -0.00088 0.00143 -0.00583 -0.00446 1.92934 A12 1.87021 -0.00019 -0.00156 -0.00430 -0.00590 1.86431 A13 1.89548 0.00076 0.00028 0.00408 0.00430 1.89978 A14 1.89833 0.00082 -0.00154 -0.00456 -0.00611 1.89223 A15 2.05174 -0.00261 0.00094 -0.00021 0.00070 2.05244 A16 1.84217 -0.00096 0.00053 -0.00936 -0.00882 1.83335 A17 1.88157 0.00138 0.00023 0.00994 0.01013 1.89170 A18 1.88357 0.00073 -0.00042 -0.00101 -0.00143 1.88214 A19 1.99739 -0.00045 -0.00044 -0.00608 -0.00658 1.99081 A20 2.22725 -0.00124 0.00076 0.00077 0.00148 2.22873 A21 2.05829 0.00170 -0.00033 0.00573 0.00534 2.06363 A22 2.09810 0.00141 -0.00036 0.00701 0.00650 2.10460 A23 2.13418 0.00020 0.00018 0.00186 0.00188 2.13607 A24 2.05088 -0.00161 0.00019 -0.00867 -0.00864 2.04224 D1 -3.14127 -0.00012 0.00030 -0.00745 -0.00716 3.13475 D2 -0.05229 0.00025 -0.00089 0.01165 0.01078 -0.04152 D3 -0.00142 0.00002 0.00035 -0.00340 -0.00307 -0.00449 D4 3.08756 0.00039 -0.00085 0.01570 0.01487 3.10243 D5 0.32640 -0.00031 -0.00830 -0.14505 -0.15336 0.17305 D6 -1.70156 -0.00038 -0.00815 -0.13755 -0.14567 -1.84723 D7 2.50708 -0.00076 -0.00609 -0.14224 -0.14832 2.35876 D8 -2.86636 0.00006 -0.00945 -0.12631 -0.13579 -3.00214 D9 1.38886 -0.00002 -0.00929 -0.11881 -0.12809 1.26077 D10 -0.68568 -0.00040 -0.00724 -0.12350 -0.13075 -0.81643 D11 0.93605 0.00046 -0.00057 0.02149 0.02091 0.95696 D12 2.93267 0.00016 -0.00061 0.01021 0.00959 2.94226 D13 -1.20469 -0.00011 -0.00177 0.00485 0.00306 -1.20163 D14 3.10291 0.00097 0.00065 0.03063 0.03127 3.13418 D15 -1.18365 0.00066 0.00061 0.01935 0.01995 -1.16370 D16 0.96217 0.00039 -0.00055 0.01399 0.01342 0.97559 D17 -1.14137 -0.00055 0.00113 0.01016 0.01133 -1.13004 D18 0.85526 -0.00085 0.00109 -0.00111 0.00000 0.85526 D19 3.00108 -0.00113 -0.00007 -0.00648 -0.00653 2.99455 D20 -3.10088 -0.00008 -0.00501 -0.00049 -0.00546 -3.10633 D21 0.01593 0.00030 -0.00673 0.02049 0.01375 0.02968 D22 1.03449 -0.00036 -0.00622 -0.01408 -0.02030 1.01419 D23 -2.13188 0.00002 -0.00795 0.00690 -0.00109 -2.13298 D24 -0.94756 -0.00029 -0.00674 -0.00763 -0.01434 -0.96190 D25 2.16925 0.00010 -0.00846 0.01335 0.00487 2.17412 D26 -3.11881 -0.00045 0.00178 -0.01733 -0.01558 -3.13439 D27 0.01536 0.00059 0.00218 0.01596 0.01811 0.03347 D28 -0.00276 -0.00008 0.00000 0.00414 0.00418 0.00142 D29 3.13141 0.00095 0.00041 0.03743 0.03786 -3.11391 Item Value Threshold Converged? Maximum Force 0.005948 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.337309 0.001800 NO RMS Displacement 0.075134 0.001200 NO Predicted change in Energy=-3.948828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.808799 3.572220 -2.438682 2 1 0 -3.849205 3.885743 -2.393503 3 1 0 -2.456656 3.170803 -3.384238 4 6 0 -2.005515 3.674756 -1.379204 5 1 0 -0.969283 3.342600 -1.464822 6 6 0 -2.393412 4.261588 -0.046270 7 1 0 -3.475641 4.428551 -0.019001 8 1 0 -1.919308 5.250710 0.037037 9 6 0 -1.941158 3.445810 1.179971 10 1 0 -0.853285 3.288085 1.120682 11 1 0 -2.091859 4.058619 2.079346 12 6 0 -2.603972 2.109765 1.414280 13 1 0 -2.265692 1.597353 2.316261 14 6 0 -3.531279 1.516507 0.661873 15 1 0 -3.936752 0.549342 0.944755 16 1 0 -3.897141 1.953045 -0.260413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087559 0.000000 3 H 1.085917 1.852536 0.000000 4 C 1.333519 2.114832 2.116048 0.000000 5 H 2.094027 3.074314 2.434327 1.091529 0.000000 6 C 2.524165 2.787489 3.512242 1.507166 2.210198 7 H 2.651950 2.464234 3.734311 2.140007 3.090553 8 H 3.120530 3.390451 4.039787 2.120567 2.607492 9 C 3.723363 4.074788 4.601453 2.570202 2.819597 10 H 4.071098 4.656418 4.783185 2.779673 2.588679 11 H 4.600344 4.808797 5.547256 3.480859 3.786026 12 C 4.126263 4.382227 4.916633 3.257438 3.532891 13 H 5.177310 5.470477 5.916747 4.247323 4.361554 14 C 3.789641 3.879392 4.501392 3.339461 3.797536 15 H 4.675224 4.720509 5.272848 4.347261 4.734367 16 H 2.924222 2.878836 3.649139 2.791816 3.457430 6 7 8 9 10 6 C 0.000000 7 H 1.095372 0.000000 8 H 1.100035 1.761039 0.000000 9 C 1.540680 2.181273 2.136455 0.000000 10 H 2.163672 3.078358 2.482457 1.100845 0.000000 11 H 2.156473 2.540623 2.371051 1.098691 1.745516 12 C 2.609192 2.861969 3.497299 1.509714 2.130620 13 H 3.563146 3.864337 4.319937 2.193916 2.506566 14 C 3.054780 2.991101 4.114991 2.553257 3.243554 15 H 4.140628 4.023644 5.195853 3.525230 4.127885 16 H 2.763409 2.522711 3.856799 2.851126 3.599280 11 12 13 14 15 11 H 0.000000 12 C 2.121934 0.000000 13 H 2.478745 1.091132 0.000000 14 C 3.247075 1.333405 2.084525 0.000000 15 H 4.123827 2.105155 2.402456 1.086203 0.000000 16 H 3.628631 2.121660 3.070405 1.083989 1.850508 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 -2.282930 -0.728460 0.000544 2 1 0 -2.313530 -1.052164 1.038360 3 1 0 -2.977945 -1.205309 -0.684135 4 6 0 -1.428288 0.209275 -0.409960 5 1 0 -1.425551 0.500934 -1.461798 6 6 0 -0.464585 0.956548 0.475710 7 1 0 -0.444506 0.495036 1.468908 8 1 0 -0.852478 1.977158 0.609763 9 6 0 0.963510 1.092677 -0.086170 10 1 0 0.910309 1.551365 -1.085487 11 1 0 1.511878 1.817287 0.531370 12 6 0 1.800009 -0.160500 -0.181332 13 1 0 2.811780 0.007128 -0.553873 14 6 0 1.443297 -1.405093 0.137594 15 1 0 2.145732 -2.226418 0.028747 16 1 0 0.448239 -1.651705 0.489837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5900569 2.3878745 1.8402815 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 219.4399204762 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= 3.41D-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= 0.999979 -0.004689 -0.002384 0.003815 Ang= -0.74 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) = -234.624075397 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.001175838 -0.000279951 0.000653920 2 1 -0.000092245 0.000213930 -0.000604123 3 1 -0.000472585 0.000016035 -0.000013908 4 6 -0.000184740 0.000066790 0.000042507 5 1 -0.000099837 0.000099874 -0.000205546 6 6 0.001455732 -0.000980170 -0.000494089 7 1 -0.000606606 0.000321992 0.000775300 8 1 -0.000826817 0.000248838 0.000229514 9 6 -0.001386608 -0.001224271 -0.001307032 10 1 0.000122431 0.000245984 0.000481673 11 1 0.000490491 0.000360946 0.000398118 12 6 0.000556668 0.000588123 -0.000410889 13 1 -0.000043856 0.000125116 0.000122939 14 6 0.000917299 0.000081589 0.000788548 15 1 -0.000460076 0.000205234 -0.000445875 16 1 -0.000545089 -0.000090059 -0.000011056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455732 RMS 0.000593033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984973 RMS 0.000345326 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 10 11 DE= -3.41D-04 DEPred=-3.95D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.3571D+00 1.0642D+00 Trust test= 8.63D-01 RLast= 3.55D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00226 0.00493 0.01271 0.01460 Eigenvalues --- 0.02645 0.02686 0.02704 0.02944 0.03477 Eigenvalues --- 0.04140 0.04817 0.05267 0.09471 0.10069 Eigenvalues --- 0.12916 0.13524 0.14209 0.15947 0.15996 Eigenvalues --- 0.16001 0.16045 0.16157 0.20586 0.22034 Eigenvalues --- 0.22136 0.25608 0.28241 0.28486 0.32566 Eigenvalues --- 0.35048 0.37156 0.37186 0.37230 0.37230 Eigenvalues --- 0.37231 0.37248 0.37256 0.37356 0.37793 Eigenvalues --- 0.53607 0.54166 RFO step: Lambda=-2.48885678D-04 EMin= 1.46656666D-03 Quartic linear search produced a step of -0.05841. Iteration 1 RMS(Cart)= 0.04980691 RMS(Int)= 0.00093276 Iteration 2 RMS(Cart)= 0.00142861 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 0.00012 -0.00015 0.00142 0.00127 2.05646 R2 2.05209 -0.00015 -0.00006 -0.00020 -0.00025 2.05183 R3 2.51999 -0.00039 0.00013 -0.00164 -0.00151 2.51847 R4 2.06269 -0.00011 -0.00017 0.00063 0.00046 2.06315 R5 2.84813 0.00015 0.00044 -0.00101 -0.00056 2.84757 R6 2.06995 0.00067 -0.00028 0.00410 0.00383 2.07378 R7 2.07877 -0.00012 -0.00032 0.00150 0.00118 2.07994 R8 2.91146 -0.00056 0.00033 -0.00676 -0.00643 2.90504 R9 2.08030 0.00006 -0.00008 0.00018 0.00010 2.08039 R10 2.07623 0.00046 -0.00034 0.00400 0.00366 2.07988 R11 2.85295 -0.00098 0.00095 -0.01168 -0.01073 2.84222 R12 2.06194 0.00003 -0.00022 0.00151 0.00129 2.06323 R13 2.51977 -0.00021 0.00013 -0.00113 -0.00101 2.51876 R14 2.05263 -0.00013 -0.00007 -0.00013 -0.00019 2.05243 R15 2.04844 0.00016 -0.00021 0.00279 0.00258 2.05102 A1 2.04088 -0.00066 0.00052 -0.00927 -0.00876 2.03212 A2 2.11892 0.00043 -0.00020 0.00540 0.00520 2.12413 A3 2.12338 0.00023 -0.00033 0.00388 0.00355 2.12693 A4 2.07847 -0.00058 0.00009 -0.00429 -0.00421 2.07426 A5 2.18653 0.00077 -0.00067 0.00802 0.00735 2.19387 A6 2.01771 -0.00019 0.00054 -0.00348 -0.00295 2.01476 A7 1.91309 0.00079 -0.00031 0.00914 0.00882 1.92191 A8 1.88195 0.00011 -0.00039 0.01073 0.01032 1.89227 A9 2.00665 -0.00027 -0.00052 -0.00051 -0.00103 2.00562 A10 1.86176 -0.00035 0.00070 -0.01358 -0.01292 1.84884 A11 1.92934 -0.00045 0.00026 -0.00955 -0.00929 1.92006 A12 1.86431 0.00016 0.00034 0.00296 0.00328 1.86759 A13 1.89978 -0.00001 -0.00025 0.00386 0.00362 1.90340 A14 1.89223 0.00009 0.00036 0.00051 0.00087 1.89310 A15 2.05244 0.00012 -0.00004 -0.00513 -0.00516 2.04728 A16 1.83335 -0.00032 0.00051 -0.00995 -0.00944 1.82392 A17 1.89170 0.00017 -0.00059 0.00717 0.00658 1.89828 A18 1.88214 -0.00010 0.00008 0.00268 0.00276 1.88490 A19 1.99081 -0.00001 0.00038 -0.00032 0.00004 1.99086 A20 2.22873 -0.00016 -0.00009 -0.00449 -0.00460 2.22413 A21 2.06363 0.00017 -0.00031 0.00476 0.00442 2.06805 A22 2.10460 0.00059 -0.00038 0.00853 0.00815 2.11275 A23 2.13607 0.00012 -0.00011 0.00123 0.00112 2.13719 A24 2.04224 -0.00071 0.00050 -0.00962 -0.00912 2.03312 D1 3.13475 0.00034 0.00042 0.00833 0.00875 -3.13969 D2 -0.04152 0.00027 -0.00063 0.01706 0.01643 -0.02508 D3 -0.00449 0.00012 0.00018 0.00157 0.00175 -0.00274 D4 3.10243 0.00006 -0.00087 0.01030 0.00943 3.11186 D5 0.17305 0.00023 0.00896 0.05178 0.06075 0.23379 D6 -1.84723 0.00016 0.00851 0.05714 0.06565 -1.78158 D7 2.35876 0.00006 0.00866 0.04607 0.05472 2.41348 D8 -3.00214 0.00016 0.00793 0.06022 0.06817 -2.93398 D9 1.26077 0.00010 0.00748 0.06558 0.07306 1.33383 D10 -0.81643 -0.00001 0.00764 0.05451 0.06214 -0.75429 D11 0.95696 -0.00010 -0.00122 -0.01334 -0.01456 0.94240 D12 2.94226 -0.00043 -0.00056 -0.02278 -0.02334 2.91892 D13 -1.20163 -0.00041 -0.00018 -0.02250 -0.02267 -1.22430 D14 3.13418 0.00038 -0.00183 -0.00929 -0.01112 3.12306 D15 -1.16370 0.00004 -0.00117 -0.01873 -0.01990 -1.18360 D16 0.97559 0.00007 -0.00078 -0.01845 -0.01924 0.95636 D17 -1.13004 -0.00018 -0.00066 -0.02866 -0.02931 -1.15936 D18 0.85526 -0.00051 0.00000 -0.03810 -0.03809 0.81717 D19 2.99455 -0.00049 0.00038 -0.03781 -0.03743 2.95712 D20 -3.10633 -0.00001 0.00032 -0.04879 -0.04848 3.12837 D21 0.02968 -0.00026 -0.00080 -0.06084 -0.06163 -0.03195 D22 1.01419 -0.00022 0.00119 -0.05629 -0.05511 0.95908 D23 -2.13298 -0.00047 0.00006 -0.06834 -0.06826 -2.20124 D24 -0.96190 0.00011 0.00084 -0.04958 -0.04876 -1.01065 D25 2.17412 -0.00014 -0.00028 -0.06163 -0.06191 2.11221 D26 -3.13439 0.00030 0.00091 0.01239 0.01331 -3.12108 D27 0.03347 -0.00017 -0.00106 0.00592 0.00487 0.03834 D28 0.00142 0.00004 -0.00024 -0.00011 -0.00037 0.00106 D29 -3.11391 -0.00043 -0.00221 -0.00658 -0.00880 -3.12271 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.139307 0.001800 NO RMS Displacement 0.049977 0.001200 NO Predicted change in Energy=-1.330947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777415 3.591924 -2.465998 2 1 0 -3.811232 3.931600 -2.456413 3 1 0 -2.408978 3.191354 -3.405531 4 6 0 -2.004782 3.669084 -1.382844 5 1 0 -0.973501 3.316197 -1.445235 6 6 0 -2.413781 4.240594 -0.049898 7 1 0 -3.502906 4.369868 -0.012821 8 1 0 -1.986374 5.250772 0.041275 9 6 0 -1.937288 3.438844 1.172140 10 1 0 -0.846715 3.302150 1.109396 11 1 0 -2.086617 4.053997 2.072508 12 6 0 -2.579633 2.100218 1.412142 13 1 0 -2.193104 1.571031 2.285422 14 6 0 -3.551567 1.528855 0.701201 15 1 0 -3.954205 0.559543 0.980360 16 1 0 -3.970860 1.989468 -0.187630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088232 0.000000 3 H 1.085783 1.848000 0.000000 4 C 1.332718 2.117717 2.117277 0.000000 5 H 2.090954 3.074723 2.432888 1.091771 0.000000 6 C 2.527952 2.799939 3.515850 1.506868 2.208140 7 H 2.673876 2.501657 3.754471 2.147658 3.091912 8 H 3.108688 3.362850 4.037358 2.128424 2.641628 9 C 3.737017 4.113498 4.608558 2.566225 2.791877 10 H 4.073698 4.679697 4.778861 2.772548 2.557814 11 H 4.613974 4.847722 5.554906 3.477689 3.762698 12 C 4.159841 4.453820 4.942639 3.256339 3.496123 13 H 5.196290 5.538558 5.921064 4.230068 4.295445 14 C 3.858331 3.976322 4.575441 3.363981 3.801080 15 H 4.738940 4.816910 5.343238 4.365115 4.729403 16 H 3.030370 2.990775 3.773446 2.848703 3.510832 6 7 8 9 10 6 C 0.000000 7 H 1.097396 0.000000 8 H 1.100658 1.754647 0.000000 9 C 1.537278 2.173038 2.136433 0.000000 10 H 2.163409 3.074856 2.497365 1.100896 0.000000 11 H 2.155566 2.540521 2.359709 1.100625 1.740751 12 C 2.597360 2.834478 3.486721 1.504037 2.130563 13 H 3.553729 3.851103 4.315024 2.189421 2.488488 14 C 3.035166 2.929770 4.091209 2.544747 3.259972 15 H 4.121222 3.963415 5.173187 3.520669 4.146690 16 H 2.740626 2.432251 3.824485 2.843427 3.628455 11 12 13 14 15 11 H 0.000000 12 C 2.120472 0.000000 13 H 2.494353 1.091816 0.000000 14 C 3.225353 1.332872 2.087332 0.000000 15 H 4.109974 2.109399 2.414078 1.086100 0.000000 16 H 3.594562 2.122981 3.074327 1.085353 1.846391 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 -2.316145 -0.713411 -0.019175 2 1 0 -2.386765 -1.039665 1.016595 3 1 0 -3.007947 -1.172622 -0.718789 4 6 0 -1.430688 0.204673 -0.405468 5 1 0 -1.401461 0.498910 -1.456436 6 6 0 -0.458252 0.922018 0.494774 7 1 0 -0.408408 0.422597 1.470669 8 1 0 -0.847404 1.932507 0.692057 9 6 0 0.956346 1.089920 -0.083107 10 1 0 0.886641 1.574550 -1.069133 11 1 0 1.504382 1.812191 0.540879 12 6 0 1.800641 -0.148180 -0.211169 13 1 0 2.789283 0.029365 -0.639101 14 6 0 1.478624 -1.389531 0.152014 15 1 0 2.180262 -2.209283 0.028222 16 1 0 0.508257 -1.641486 0.567823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6828861 2.3435098 1.8317633 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 219.3579859437 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= 3.36D-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= 0.999988 -0.004535 -0.000741 -0.001480 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) = -234.624123627 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000716728 0.000299218 -0.000134831 2 1 0.000136388 -0.000237667 0.000190690 3 1 0.000266137 0.000090507 0.000084904 4 6 0.000690561 -0.000693802 0.000474602 5 1 -0.000152952 0.000183844 -0.000109314 6 6 -0.001093690 0.001780023 0.000041164 7 1 0.000383813 -0.000009033 -0.000451822 8 1 0.000138712 -0.000487462 -0.000393759 9 6 0.000827403 0.001538175 0.000019613 10 1 0.000036929 -0.000247333 -0.000099818 11 1 0.000024653 -0.000339075 -0.000255806 12 6 -0.000041664 -0.001521045 0.001158772 13 1 -0.000486098 -0.000117389 -0.000407668 14 6 -0.000354266 -0.000182174 -0.000550112 15 1 0.000128335 0.000055910 0.000057016 16 1 0.000212466 -0.000112697 0.000376369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780023 RMS 0.000563914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003129 RMS 0.000359739 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 10 11 12 DE= -4.82D-05 DEPred=-1.33D-04 R= 3.62D-01 Trust test= 3.62D-01 RLast= 2.30D-01 DXMaxT set to 1.40D+00 ITU= 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00217 0.00534 0.01281 0.01471 Eigenvalues --- 0.02669 0.02689 0.02757 0.02969 0.03478 Eigenvalues --- 0.04164 0.04858 0.05264 0.09673 0.10063 Eigenvalues --- 0.12861 0.13497 0.14240 0.15941 0.15990 Eigenvalues --- 0.16007 0.16050 0.16264 0.20916 0.22028 Eigenvalues --- 0.22278 0.26303 0.28237 0.28578 0.33786 Eigenvalues --- 0.35458 0.37107 0.37179 0.37230 0.37230 Eigenvalues --- 0.37232 0.37252 0.37280 0.37392 0.38202 Eigenvalues --- 0.53543 0.54184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.02020566D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61868 0.38132 Iteration 1 RMS(Cart)= 0.02582203 RMS(Int)= 0.00037055 Iteration 2 RMS(Cart)= 0.00047688 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 -0.00020 -0.00049 -0.00029 -0.00078 2.05568 R2 2.05183 -0.00002 0.00010 -0.00035 -0.00025 2.05158 R3 2.51847 0.00006 0.00058 -0.00019 0.00038 2.51886 R4 2.06315 -0.00020 -0.00017 -0.00039 -0.00056 2.06259 R5 2.84757 -0.00025 0.00022 -0.00084 -0.00063 2.84694 R6 2.07378 -0.00040 -0.00146 0.00005 -0.00141 2.07237 R7 2.07994 -0.00043 -0.00045 -0.00080 -0.00125 2.07869 R8 2.90504 0.00083 0.00245 0.00036 0.00281 2.90785 R9 2.08039 0.00007 -0.00004 0.00010 0.00007 2.08046 R10 2.07988 -0.00040 -0.00139 -0.00012 -0.00152 2.07836 R11 2.84222 0.00200 0.00409 0.00147 0.00556 2.84778 R12 2.06323 -0.00044 -0.00049 -0.00072 -0.00121 2.06202 R13 2.51876 0.00017 0.00038 0.00002 0.00041 2.51917 R14 2.05243 -0.00008 0.00007 -0.00044 -0.00037 2.05207 R15 2.05102 -0.00044 -0.00098 -0.00054 -0.00152 2.04950 A1 2.03212 0.00027 0.00334 -0.00096 0.00238 2.03450 A2 2.12413 -0.00001 -0.00198 0.00114 -0.00084 2.12329 A3 2.12693 -0.00026 -0.00135 -0.00019 -0.00154 2.12539 A4 2.07426 0.00018 0.00160 -0.00113 0.00047 2.07473 A5 2.19387 -0.00051 -0.00280 0.00068 -0.00213 2.19175 A6 2.01476 0.00033 0.00112 0.00032 0.00144 2.01620 A7 1.92191 -0.00003 -0.00336 0.00215 -0.00121 1.92070 A8 1.89227 -0.00004 -0.00394 0.00007 -0.00386 1.88841 A9 2.00562 -0.00079 0.00039 -0.00274 -0.00235 2.00327 A10 1.84884 -0.00003 0.00493 -0.00127 0.00366 1.85250 A11 1.92006 0.00051 0.00354 0.00001 0.00355 1.92361 A12 1.86759 0.00043 -0.00125 0.00185 0.00060 1.86819 A13 1.90340 -0.00002 -0.00138 0.00026 -0.00112 1.90228 A14 1.89310 -0.00003 -0.00033 0.00153 0.00120 1.89430 A15 2.04728 0.00037 0.00197 0.00084 0.00280 2.05008 A16 1.82392 0.00010 0.00360 -0.00266 0.00094 1.82486 A17 1.89828 -0.00031 -0.00251 -0.00071 -0.00322 1.89506 A18 1.88490 -0.00014 -0.00105 0.00031 -0.00074 1.88416 A19 1.99086 0.00052 -0.00002 0.00167 0.00166 1.99252 A20 2.22413 -0.00007 0.00175 -0.00125 0.00051 2.22464 A21 2.06805 -0.00045 -0.00169 -0.00047 -0.00215 2.06590 A22 2.11275 -0.00011 -0.00311 0.00148 -0.00163 2.11112 A23 2.13719 -0.00003 -0.00043 -0.00001 -0.00044 2.13675 A24 2.03312 0.00014 0.00348 -0.00137 0.00211 2.03523 D1 -3.13969 -0.00015 -0.00334 0.00407 0.00073 -3.13896 D2 -0.02508 -0.00025 -0.00627 -0.00189 -0.00816 -0.03324 D3 -0.00274 -0.00007 -0.00067 0.00231 0.00164 -0.00110 D4 3.11186 -0.00017 -0.00360 -0.00365 -0.00725 3.10461 D5 0.23379 -0.00012 -0.02316 -0.02256 -0.04573 0.18807 D6 -1.78158 -0.00004 -0.02503 -0.02225 -0.04727 -1.82886 D7 2.41348 -0.00006 -0.02087 -0.02289 -0.04376 2.36973 D8 -2.93398 -0.00022 -0.02599 -0.02836 -0.05436 -2.98834 D9 1.33383 -0.00014 -0.02786 -0.02805 -0.05591 1.27793 D10 -0.75429 -0.00016 -0.02370 -0.02869 -0.05239 -0.80667 D11 0.94240 -0.00005 0.00555 -0.01454 -0.00899 0.93341 D12 2.91892 0.00004 0.00890 -0.01674 -0.00784 2.91109 D13 -1.22430 0.00010 0.00865 -0.01444 -0.00579 -1.23009 D14 3.12306 -0.00028 0.00424 -0.01375 -0.00951 3.11355 D15 -1.18360 -0.00018 0.00759 -0.01594 -0.00836 -1.19196 D16 0.95636 -0.00012 0.00734 -0.01365 -0.00631 0.95005 D17 -1.15936 0.00018 0.01118 -0.01424 -0.00307 -1.16242 D18 0.81717 0.00028 0.01453 -0.01644 -0.00191 0.81525 D19 2.95712 0.00033 0.01427 -0.01414 0.00013 2.95726 D20 3.12837 0.00000 0.01849 0.00130 0.01979 -3.13502 D21 -0.03195 0.00005 0.02350 -0.00255 0.02095 -0.01100 D22 0.95908 0.00001 0.02101 0.00092 0.02194 0.98102 D23 -2.20124 0.00006 0.02603 -0.00293 0.02310 -2.17814 D24 -1.01065 0.00011 0.01859 0.00422 0.02281 -0.98785 D25 2.11221 0.00016 0.02361 0.00036 0.02396 2.13617 D26 -3.12108 -0.00006 -0.00508 0.00403 -0.00105 -3.12213 D27 0.03834 -0.00004 -0.00186 -0.00251 -0.00437 0.03397 D28 0.00106 0.00000 0.00014 0.00004 0.00019 0.00124 D29 -3.12271 0.00002 0.00336 -0.00650 -0.00314 -3.12585 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.112593 0.001800 NO RMS Displacement 0.025812 0.001200 NO Predicted change in Energy=-4.116301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784920 3.572638 -2.451922 2 1 0 -3.830381 3.872019 -2.424782 3 1 0 -2.415612 3.183480 -3.395747 4 6 0 -1.997828 3.682420 -1.381822 5 1 0 -0.954809 3.370600 -1.460516 6 6 0 -2.406578 4.250352 -0.047645 7 1 0 -3.494168 4.387083 -0.014545 8 1 0 -1.969042 5.255177 0.046581 9 6 0 -1.935571 3.437377 1.170971 10 1 0 -0.847023 3.287542 1.102698 11 1 0 -2.074258 4.049284 2.074267 12 6 0 -2.590099 2.101180 1.410038 13 1 0 -2.220510 1.574023 2.291042 14 6 0 -3.554213 1.529811 0.688136 15 1 0 -3.964199 0.564137 0.968453 16 1 0 -3.959746 1.988375 -0.207132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087820 0.000000 3 H 1.085651 1.848899 0.000000 4 C 1.332921 2.117064 2.116454 0.000000 5 H 2.091175 3.074109 2.431888 1.091473 0.000000 6 C 2.526458 2.796629 3.513985 1.506537 2.208575 7 H 2.665925 2.487483 3.747595 2.145933 3.093932 8 H 3.120755 3.389003 4.042397 2.124789 2.617564 9 C 3.723579 4.087623 4.598893 2.565283 2.809106 10 H 4.058577 4.656732 4.765219 2.766428 2.566823 11 H 4.606367 4.832891 5.548621 3.476346 3.769412 12 C 4.137376 4.402273 4.929238 3.262757 3.539164 13 H 5.177714 5.487391 5.913373 4.240855 4.347858 14 C 3.824254 3.905440 4.550728 3.367608 3.842149 15 H 4.705395 4.740679 5.320274 4.371967 4.778342 16 H 2.988175 2.912528 3.738969 2.845840 3.537113 6 7 8 9 10 6 C 0.000000 7 H 1.096650 0.000000 8 H 1.099996 1.755942 0.000000 9 C 1.538765 2.176376 2.137702 0.000000 10 H 2.163909 3.076459 2.499180 1.100931 0.000000 11 H 2.157168 2.548212 2.361517 1.099822 1.740777 12 C 2.603355 2.841149 3.491765 1.506978 2.130781 13 H 3.559046 3.853731 4.318766 2.192678 2.496953 14 C 3.042989 2.943021 4.099111 2.547929 3.254284 15 H 4.128779 3.975190 5.180383 3.523046 4.141467 16 H 2.748510 2.451052 3.833963 2.845358 3.618361 11 12 13 14 15 11 H 0.000000 12 C 2.121886 0.000000 13 H 2.489035 1.091173 0.000000 14 C 3.234095 1.333087 2.085672 0.000000 15 H 4.115939 2.108471 2.410304 1.085907 0.000000 16 H 3.606548 2.122239 3.072052 1.084547 1.846747 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 -2.292734 -0.731807 -0.018253 2 1 0 -2.326147 -1.089818 1.008424 3 1 0 -2.993771 -1.183778 -0.713168 4 6 0 -1.437394 0.216100 -0.401064 5 1 0 -1.444549 0.543145 -1.442364 6 6 0 -0.462200 0.931447 0.497228 7 1 0 -0.416002 0.434178 1.473563 8 1 0 -0.849081 1.943434 0.687484 9 6 0 0.952997 1.091866 -0.085250 10 1 0 0.880960 1.566130 -1.076176 11 1 0 1.503843 1.818576 0.529623 12 6 0 1.799053 -0.149212 -0.207305 13 1 0 2.793569 0.027024 -0.620265 14 6 0 1.470522 -1.392342 0.144571 15 1 0 2.173896 -2.211018 0.025287 16 1 0 0.495825 -1.644191 0.548032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6309568 2.3641732 1.8366876 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 219.3861636344 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= 3.39D-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 -0.001184 -0.000747 -0.001037 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) = -234.624163199 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000018410 0.000096362 0.000080419 2 1 -0.000031975 -0.000020102 0.000000278 3 1 0.000032326 -0.000084725 -0.000049925 4 6 0.000109401 0.000142655 -0.000088598 5 1 -0.000052280 -0.000081869 0.000050226 6 6 -0.000228825 0.000243374 0.000051607 7 1 0.000009002 -0.000049597 -0.000103129 8 1 0.000021971 -0.000096090 -0.000080369 9 6 0.000336856 0.000239146 0.000006619 10 1 0.000066254 -0.000064555 -0.000019665 11 1 -0.000084482 -0.000059654 0.000023679 12 6 -0.000170170 -0.000193061 0.000190755 13 1 -0.000004598 -0.000076826 -0.000114255 14 6 0.000005389 0.000144435 0.000152942 15 1 -0.000002522 -0.000074074 -0.000042590 16 1 0.000012063 -0.000065418 -0.000057995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336856 RMS 0.000111416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324795 RMS 0.000069044 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 10 11 12 13 DE= -3.96D-05 DEPred=-4.12D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.3571D+00 4.1023D-01 Trust test= 9.61D-01 RLast= 1.37D-01 DXMaxT set to 1.40D+00 ITU= 1 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00222 0.00533 0.01318 0.01470 Eigenvalues --- 0.02667 0.02693 0.02776 0.02961 0.03503 Eigenvalues --- 0.04174 0.04991 0.05258 0.09613 0.10005 Eigenvalues --- 0.12930 0.13502 0.14396 0.15904 0.15980 Eigenvalues --- 0.16005 0.16052 0.16130 0.20992 0.21778 Eigenvalues --- 0.22039 0.25640 0.28213 0.28591 0.33295 Eigenvalues --- 0.35461 0.37044 0.37188 0.37230 0.37231 Eigenvalues --- 0.37235 0.37253 0.37261 0.37350 0.38014 Eigenvalues --- 0.53557 0.54202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.63988677D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80116 0.11337 0.08547 Iteration 1 RMS(Cart)= 0.00386850 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05568 0.00003 0.00005 0.00000 0.00004 2.05572 R2 2.05158 0.00008 0.00007 0.00012 0.00019 2.05178 R3 2.51886 -0.00001 0.00005 -0.00007 -0.00001 2.51884 R4 2.06259 -0.00003 0.00007 -0.00019 -0.00012 2.06247 R5 2.84694 0.00000 0.00017 -0.00004 0.00013 2.84707 R6 2.07237 -0.00002 -0.00005 -0.00005 -0.00009 2.07227 R7 2.07869 -0.00009 0.00015 -0.00041 -0.00026 2.07843 R8 2.90785 0.00024 -0.00001 0.00081 0.00080 2.90864 R9 2.08046 0.00008 -0.00002 0.00012 0.00010 2.08056 R10 2.07836 0.00000 -0.00001 -0.00005 -0.00006 2.07830 R11 2.84778 0.00032 -0.00019 0.00151 0.00132 2.84910 R12 2.06202 -0.00006 0.00013 -0.00031 -0.00018 2.06184 R13 2.51917 -0.00004 0.00001 -0.00006 -0.00005 2.51912 R14 2.05207 0.00006 0.00009 0.00003 0.00012 2.05219 R15 2.04950 0.00002 0.00008 -0.00005 0.00003 2.04953 A1 2.03450 0.00001 0.00028 -0.00009 0.00018 2.03469 A2 2.12329 0.00003 -0.00028 0.00036 0.00008 2.12337 A3 2.12539 -0.00003 0.00000 -0.00026 -0.00026 2.12513 A4 2.07473 0.00001 0.00027 -0.00005 0.00022 2.07495 A5 2.19175 0.00001 -0.00020 -0.00003 -0.00024 2.19151 A6 2.01620 -0.00002 -0.00003 0.00017 0.00013 2.01633 A7 1.92070 -0.00003 -0.00051 -0.00004 -0.00055 1.92015 A8 1.88841 -0.00001 -0.00011 -0.00034 -0.00045 1.88796 A9 2.00327 -0.00013 0.00055 -0.00153 -0.00097 2.00230 A10 1.85250 0.00001 0.00038 0.00031 0.00068 1.85319 A11 1.92361 0.00012 0.00009 0.00094 0.00103 1.92464 A12 1.86819 0.00005 -0.00040 0.00079 0.00039 1.86858 A13 1.90228 0.00000 -0.00009 0.00025 0.00017 1.90244 A14 1.89430 0.00004 -0.00031 0.00059 0.00028 1.89457 A15 2.05008 0.00003 -0.00012 -0.00012 -0.00024 2.04984 A16 1.82486 0.00004 0.00062 0.00014 0.00076 1.82561 A17 1.89506 -0.00003 0.00008 -0.00039 -0.00031 1.89475 A18 1.88416 -0.00007 -0.00009 -0.00044 -0.00053 1.88363 A19 1.99252 0.00007 -0.00033 0.00102 0.00068 1.99320 A20 2.22464 0.00002 0.00029 -0.00038 -0.00009 2.22455 A21 2.06590 -0.00009 0.00005 -0.00061 -0.00056 2.06534 A22 2.11112 0.00001 -0.00037 0.00036 -0.00002 2.11110 A23 2.13675 0.00005 -0.00001 0.00022 0.00021 2.13696 A24 2.03523 -0.00006 0.00036 -0.00060 -0.00024 2.03499 D1 -3.13896 -0.00006 -0.00089 -0.00244 -0.00333 3.14089 D2 -0.03324 0.00001 0.00022 0.00075 0.00097 -0.03227 D3 -0.00110 0.00002 -0.00048 -0.00042 -0.00090 -0.00200 D4 3.10461 0.00008 0.00064 0.00276 0.00340 3.10801 D5 0.18807 -0.00003 0.00390 0.00042 0.00432 0.19238 D6 -1.82886 -0.00002 0.00379 0.00026 0.00405 -1.82480 D7 2.36973 0.00001 0.00402 0.00048 0.00450 2.37423 D8 -2.98834 0.00003 0.00498 0.00351 0.00849 -2.97985 D9 1.27793 0.00004 0.00487 0.00335 0.00822 1.28615 D10 -0.80667 0.00007 0.00511 0.00357 0.00867 -0.79800 D11 0.93341 -0.00003 0.00303 -0.00179 0.00124 0.93465 D12 2.91109 0.00003 0.00355 -0.00120 0.00236 2.91344 D13 -1.23009 -0.00002 0.00309 -0.00138 0.00170 -1.22839 D14 3.11355 -0.00008 0.00284 -0.00225 0.00059 3.11414 D15 -1.19196 -0.00001 0.00336 -0.00166 0.00171 -1.19025 D16 0.95005 -0.00006 0.00290 -0.00184 0.00105 0.95110 D17 -1.16242 0.00003 0.00311 -0.00098 0.00214 -1.16028 D18 0.81525 0.00009 0.00364 -0.00038 0.00326 0.81851 D19 2.95726 0.00004 0.00317 -0.00057 0.00260 2.95986 D20 -3.13502 -0.00004 0.00021 -0.00688 -0.00667 3.14149 D21 -0.01100 0.00000 0.00110 -0.00492 -0.00382 -0.01482 D22 0.98102 -0.00004 0.00035 -0.00679 -0.00644 0.97458 D23 -2.17814 0.00000 0.00124 -0.00484 -0.00359 -2.18174 D24 -0.98785 -0.00003 -0.00037 -0.00654 -0.00691 -0.99475 D25 2.13617 0.00001 0.00053 -0.00459 -0.00406 2.13212 D26 -3.12213 -0.00007 -0.00093 -0.00192 -0.00285 -3.12498 D27 0.03397 0.00004 0.00045 0.00017 0.00062 0.03459 D28 0.00124 -0.00003 -0.00001 0.00012 0.00011 0.00135 D29 -3.12585 0.00009 0.00138 0.00221 0.00358 -3.12226 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.016330 0.001800 NO RMS Displacement 0.003869 0.001200 NO Predicted change in Energy=-2.344875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784106 3.574658 -2.452648 2 1 0 -3.828252 3.878859 -2.427674 3 1 0 -2.415188 3.181043 -3.394892 4 6 0 -1.998453 3.681498 -1.381202 5 1 0 -0.957600 3.361958 -1.456675 6 6 0 -2.407674 4.251183 -0.047839 7 1 0 -3.495276 4.387677 -0.015830 8 1 0 -1.969845 5.255871 0.044860 9 6 0 -1.936002 3.438760 1.171419 10 1 0 -0.847195 3.290150 1.103735 11 1 0 -2.076743 4.049963 2.074836 12 6 0 -2.589053 2.100951 1.409920 13 1 0 -2.215190 1.570755 2.287173 14 6 0 -3.554575 1.530163 0.689493 15 1 0 -3.961232 0.562374 0.967607 16 1 0 -3.962576 1.989635 -0.204208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087843 0.000000 3 H 1.085753 1.849110 0.000000 4 C 1.332914 2.117125 2.116381 0.000000 5 H 2.091250 3.074193 2.431867 1.091411 0.000000 6 C 2.526359 2.796477 3.513975 1.506605 2.208677 7 H 2.665491 2.487320 3.747081 2.145555 3.093207 8 H 3.118821 3.385744 4.041675 2.124411 2.620334 9 C 3.724460 4.089959 4.598612 2.564897 2.805360 10 H 4.059609 4.658769 4.765307 2.766489 2.563795 11 H 4.606993 4.834217 5.548648 3.476506 3.767944 12 C 4.138754 4.407232 4.927783 3.261487 3.531167 13 H 5.177373 5.491729 5.909221 4.237828 4.336627 14 C 3.827092 3.912544 4.550363 3.367126 3.834813 15 H 4.707189 4.748125 5.317808 4.370165 4.768293 16 H 2.992752 2.920789 3.740899 2.847014 3.532962 6 7 8 9 10 6 C 0.000000 7 H 1.096600 0.000000 8 H 1.099857 1.756242 0.000000 9 C 1.539187 2.177461 2.138264 0.000000 10 H 2.164441 3.077389 2.499123 1.100985 0.000000 11 H 2.157720 2.548955 2.363566 1.099791 1.741305 12 C 2.604123 2.843082 3.492896 1.507677 2.131199 13 H 3.560060 3.857135 4.320676 2.193694 2.495647 14 C 3.043517 2.943872 4.099735 2.548485 3.255619 15 H 4.129405 3.977085 5.181312 3.523732 4.142042 16 H 2.748958 2.450399 3.834228 2.845929 3.620449 11 12 13 14 15 11 H 0.000000 12 C 2.122080 0.000000 13 H 2.492133 1.091079 0.000000 14 C 3.233042 1.333060 2.085230 0.000000 15 H 4.115887 2.108491 2.409720 1.085971 0.000000 16 H 3.604908 2.122350 3.071775 1.084565 1.846681 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 -2.294255 -0.730609 -0.018598 2 1 0 -2.332222 -1.084360 1.009420 3 1 0 -2.991580 -1.186046 -0.715143 4 6 0 -1.436212 0.214609 -0.401985 5 1 0 -1.436529 0.535217 -1.445243 6 6 0 -0.462897 0.931474 0.497249 7 1 0 -0.417948 0.434440 1.473706 8 1 0 -0.851240 1.943058 0.685853 9 6 0 0.952820 1.092495 -0.084913 10 1 0 0.881141 1.567163 -1.075731 11 1 0 1.503932 1.818157 0.530904 12 6 0 1.799092 -0.149210 -0.207723 13 1 0 2.791444 0.025411 -0.626291 14 6 0 1.471650 -1.391831 0.146853 15 1 0 2.173840 -2.211121 0.024275 16 1 0 0.497978 -1.643480 0.552952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6310906 2.3628482 1.8364828 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 219.3665397238 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= 3.39D-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 0.000380 0.000196 -0.000037 Ang= 0.05 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) = -234.624164970 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000009497 -0.000038173 0.000037130 2 1 0.000001248 0.000023558 -0.000023511 3 1 0.000004812 0.000016095 -0.000024498 4 6 -0.000041084 -0.000122461 -0.000003607 5 1 0.000013491 0.000041245 -0.000010389 6 6 -0.000007167 0.000056592 0.000040192 7 1 0.000010709 -0.000012199 -0.000002885 8 1 0.000001702 -0.000006417 0.000035757 9 6 -0.000002429 0.000025620 -0.000003247 10 1 -0.000010959 -0.000020924 -0.000018928 11 1 -0.000016828 -0.000006800 0.000016054 12 6 0.000054242 -0.000012894 -0.000063447 13 1 -0.000015916 0.000026642 0.000017001 14 6 0.000080136 0.000038454 0.000013752 15 1 -0.000039351 -0.000002868 -0.000001447 16 1 -0.000042104 -0.000005470 -0.000007928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122461 RMS 0.000032960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067224 RMS 0.000023706 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 10 11 12 13 14 DE= -1.77D-06 DEPred=-2.34D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 2.3571D+00 6.9581D-02 Trust test= 7.55D-01 RLast= 2.32D-02 DXMaxT set to 1.40D+00 ITU= 1 1 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00223 0.00519 0.01333 0.01665 Eigenvalues --- 0.02678 0.02716 0.02773 0.03388 0.03597 Eigenvalues --- 0.04184 0.04784 0.05269 0.09759 0.09894 Eigenvalues --- 0.12864 0.13450 0.14135 0.15818 0.15959 Eigenvalues --- 0.16002 0.16029 0.16226 0.20869 0.21369 Eigenvalues --- 0.22037 0.25304 0.28337 0.28595 0.34353 Eigenvalues --- 0.35612 0.36996 0.37134 0.37227 0.37231 Eigenvalues --- 0.37234 0.37246 0.37253 0.37389 0.38515 Eigenvalues --- 0.53537 0.54207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.05140482D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87492 0.15426 -0.01225 -0.01693 Iteration 1 RMS(Cart)= 0.00103706 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00000 -0.00001 0.00002 0.00002 2.05574 R2 2.05178 0.00002 -0.00004 0.00009 0.00006 2.05183 R3 2.51884 0.00000 -0.00001 0.00001 0.00000 2.51884 R4 2.06247 0.00000 0.00001 -0.00001 -0.00001 2.06246 R5 2.84707 0.00005 -0.00004 0.00016 0.00012 2.84719 R6 2.07227 -0.00001 0.00004 -0.00006 -0.00003 2.07225 R7 2.07843 0.00000 0.00002 -0.00004 -0.00002 2.07840 R8 2.90864 -0.00006 -0.00013 0.00003 -0.00010 2.90854 R9 2.08056 -0.00001 -0.00001 0.00001 0.00000 2.08056 R10 2.07830 0.00001 0.00002 0.00002 0.00004 2.07835 R11 2.84910 -0.00006 -0.00018 0.00008 -0.00010 2.84900 R12 2.06184 0.00000 0.00001 -0.00004 -0.00003 2.06181 R13 2.51912 -0.00001 0.00000 -0.00003 -0.00003 2.51909 R14 2.05219 0.00002 -0.00003 0.00008 0.00005 2.05224 R15 2.04953 0.00002 -0.00001 0.00005 0.00005 2.04958 A1 2.03469 -0.00002 -0.00010 -0.00002 -0.00012 2.03457 A2 2.12337 0.00002 0.00005 0.00008 0.00013 2.12350 A3 2.12513 0.00000 0.00005 -0.00006 -0.00001 2.12511 A4 2.07495 -0.00002 -0.00008 0.00000 -0.00009 2.07486 A5 2.19151 0.00004 0.00009 0.00012 0.00021 2.19172 A6 2.01633 -0.00003 -0.00002 -0.00013 -0.00016 2.01618 A7 1.92015 0.00002 0.00018 -0.00019 0.00000 1.92014 A8 1.88796 0.00005 0.00012 0.00016 0.00028 1.88824 A9 2.00230 -0.00007 0.00004 -0.00041 -0.00037 2.00193 A10 1.85319 0.00000 -0.00020 0.00033 0.00013 1.85332 A11 1.92464 0.00002 -0.00018 0.00025 0.00007 1.92471 A12 1.86858 -0.00001 0.00002 -0.00009 -0.00006 1.86852 A13 1.90244 0.00001 0.00001 -0.00001 0.00000 1.90244 A14 1.89457 0.00003 0.00002 0.00022 0.00024 1.89481 A15 2.04984 -0.00005 0.00002 -0.00023 -0.00021 2.04963 A16 1.82561 0.00001 -0.00023 0.00047 0.00024 1.82586 A17 1.89475 0.00001 0.00006 -0.00014 -0.00009 1.89466 A18 1.88363 0.00000 0.00009 -0.00021 -0.00012 1.88350 A19 1.99320 -0.00001 -0.00004 0.00004 0.00000 1.99320 A20 2.22455 -0.00002 -0.00005 -0.00001 -0.00007 2.22449 A21 2.06534 0.00002 0.00008 -0.00003 0.00005 2.06539 A22 2.11110 0.00001 0.00009 0.00002 0.00011 2.11122 A23 2.13696 0.00003 -0.00002 0.00020 0.00018 2.13714 A24 2.03499 -0.00004 -0.00006 -0.00022 -0.00028 2.03471 D1 3.14089 0.00004 0.00059 0.00081 0.00139 -3.14090 D2 -0.03227 0.00001 -0.00008 0.00013 0.00005 -0.03222 D3 -0.00200 -0.00001 0.00019 0.00007 0.00026 -0.00174 D4 3.10801 -0.00003 -0.00048 -0.00061 -0.00108 3.10693 D5 0.19238 0.00003 -0.00085 0.00087 0.00002 0.19240 D6 -1.82480 -0.00001 -0.00077 0.00049 -0.00029 -1.82509 D7 2.37423 0.00001 -0.00091 0.00074 -0.00017 2.37406 D8 -2.97985 0.00000 -0.00149 0.00022 -0.00128 -2.98113 D9 1.28615 -0.00003 -0.00142 -0.00017 -0.00159 1.28456 D10 -0.79800 -0.00001 -0.00156 0.00009 -0.00147 -0.79948 D11 0.93465 -0.00001 -0.00066 0.00007 -0.00060 0.93405 D12 2.91344 0.00002 -0.00092 0.00073 -0.00019 2.91325 D13 -1.22839 0.00001 -0.00077 0.00045 -0.00031 -1.22870 D14 3.11414 -0.00002 -0.00054 -0.00029 -0.00083 3.11331 D15 -1.19025 0.00000 -0.00079 0.00037 -0.00043 -1.19068 D16 0.95110 0.00000 -0.00064 0.00009 -0.00055 0.95055 D17 -1.16028 -0.00002 -0.00085 0.00018 -0.00068 -1.16096 D18 0.81851 0.00001 -0.00111 0.00084 -0.00027 0.81824 D19 2.95986 0.00000 -0.00096 0.00056 -0.00040 2.95947 D20 3.14149 0.00001 0.00059 -0.00074 -0.00015 3.14134 D21 -0.01482 -0.00002 0.00005 -0.00136 -0.00132 -0.01614 D22 0.97458 0.00002 0.00051 -0.00043 0.00009 0.97467 D23 -2.18174 0.00000 -0.00003 -0.00105 -0.00108 -2.18282 D24 -0.99475 0.00001 0.00070 -0.00080 -0.00009 -0.99484 D25 2.13212 -0.00002 0.00016 -0.00142 -0.00126 2.13086 D26 -3.12498 0.00004 0.00055 0.00048 0.00103 -3.12395 D27 0.03459 -0.00001 -0.00012 0.00051 0.00039 0.03497 D28 0.00135 0.00001 -0.00001 -0.00017 -0.00018 0.00117 D29 -3.12226 -0.00003 -0.00069 -0.00013 -0.00082 -3.12308 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003519 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-2.063901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783728 3.573920 -2.452643 2 1 0 -3.828100 3.877408 -2.428071 3 1 0 -2.414073 3.181308 -3.395054 4 6 0 -1.998356 3.681491 -1.381068 5 1 0 -0.956949 3.363820 -1.456739 6 6 0 -2.407958 4.251092 -0.047716 7 1 0 -3.495634 4.386877 -0.015722 8 1 0 -1.970652 5.255967 0.045276 9 6 0 -1.935742 3.438624 1.171235 10 1 0 -0.846963 3.290039 1.103050 11 1 0 -2.076387 4.049425 2.074965 12 6 0 -2.588557 2.100710 1.409461 13 1 0 -2.214348 1.570238 2.286380 14 6 0 -3.555110 1.530707 0.689820 15 1 0 -3.962257 0.563128 0.968048 16 1 0 -3.964144 1.990743 -0.203149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087852 0.000000 3 H 1.085784 1.849077 0.000000 4 C 1.332912 2.117206 2.116399 0.000000 5 H 2.091193 3.074210 2.431786 1.091408 0.000000 6 C 2.526547 2.796879 3.514135 1.506667 2.208625 7 H 2.665764 2.487874 3.747407 2.145595 3.093234 8 H 3.119291 3.386441 4.041869 2.124665 2.619898 9 C 3.724228 4.090055 4.598478 2.564596 2.805330 10 H 4.058891 4.658432 4.764514 2.765824 2.563213 11 H 4.607133 4.834813 5.548763 3.476439 3.767775 12 C 4.138150 4.406786 4.927625 3.261020 3.531670 13 H 5.176609 5.491200 5.908818 4.237242 4.336927 14 C 3.826855 3.911875 4.551114 3.367184 3.836464 15 H 4.706902 4.747217 5.318684 4.370290 4.770256 16 H 2.993335 2.920323 3.742782 2.847884 3.535541 6 7 8 9 10 6 C 0.000000 7 H 1.096586 0.000000 8 H 1.099844 1.756305 0.000000 9 C 1.539135 2.177456 2.138163 0.000000 10 H 2.164392 3.077363 2.499287 1.100985 0.000000 11 H 2.157866 2.549335 2.363591 1.099813 1.741485 12 C 2.603867 2.842620 3.492628 1.507624 2.131090 13 H 3.559842 3.856790 4.320479 2.193635 2.495542 14 C 3.043093 2.942623 4.099208 2.548383 3.255775 15 H 4.129008 3.975751 5.180805 3.523708 4.142382 16 H 2.748646 2.448691 3.833721 2.845998 3.620932 11 12 13 14 15 11 H 0.000000 12 C 2.121958 0.000000 13 H 2.492008 1.091065 0.000000 14 C 3.232520 1.333045 2.085236 0.000000 15 H 4.115342 2.108567 2.409867 1.085997 0.000000 16 H 3.604387 2.122461 3.071867 1.084590 1.846562 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 -2.293985 -0.730880 -0.019144 2 1 0 -2.331827 -1.085816 1.008480 3 1 0 -2.992060 -1.184979 -0.715859 4 6 0 -1.436179 0.214900 -0.401666 5 1 0 -1.437690 0.537483 -1.444311 6 6 0 -0.462669 0.931146 0.497952 7 1 0 -0.417270 0.433188 1.473901 8 1 0 -0.850759 1.942623 0.687579 9 6 0 0.952668 1.092523 -0.084900 10 1 0 0.880381 1.567363 -1.075592 11 1 0 1.504328 1.817841 0.530871 12 6 0 1.798695 -0.149195 -0.208603 13 1 0 2.790782 0.025435 -0.627757 14 6 0 1.471732 -1.391638 0.146982 15 1 0 2.173942 -2.210965 0.024531 16 1 0 0.498602 -1.643310 0.554431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6307937 2.3631063 1.8367786 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 219.3714027798 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= 3.39D-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 -0.000160 -0.000053 -0.000013 Ang= -0.02 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) = -234.624165178 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 0.000012746 0.000007758 0.000007242 2 1 -0.000001433 -0.000005161 -0.000002788 3 1 -0.000004102 -0.000003953 0.000003760 4 6 -0.000009045 0.000004119 -0.000018017 5 1 0.000004610 -0.000006073 0.000002347 6 6 -0.000003347 0.000000888 0.000017101 7 1 0.000006219 -0.000002068 0.000004033 8 1 0.000001087 -0.000003118 -0.000000295 9 6 0.000007699 -0.000001051 0.000001426 10 1 -0.000009492 0.000003926 -0.000005393 11 1 -0.000000822 -0.000005447 -0.000001161 12 6 -0.000011165 0.000003200 -0.000014930 13 1 0.000002645 0.000002264 0.000005355 14 6 0.000023915 0.000008704 0.000005689 15 1 -0.000008525 0.000000264 -0.000002854 16 1 -0.000010991 -0.000004250 -0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023915 RMS 0.000007568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016187 RMS 0.000005471 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 10 11 12 13 14 15 DE= -2.08D-07 DEPred=-2.06D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.37D-03 DXMaxT set to 1.40D+00 ITU= 0 1 1 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00226 0.00519 0.01337 0.01721 Eigenvalues --- 0.02677 0.02760 0.02819 0.03425 0.03640 Eigenvalues --- 0.04183 0.04780 0.05271 0.09742 0.09855 Eigenvalues --- 0.12918 0.13036 0.13802 0.15767 0.15947 Eigenvalues --- 0.16002 0.16026 0.16178 0.20310 0.21378 Eigenvalues --- 0.22051 0.25327 0.28197 0.28610 0.34070 Eigenvalues --- 0.35647 0.37040 0.37072 0.37226 0.37232 Eigenvalues --- 0.37239 0.37249 0.37307 0.37391 0.38176 Eigenvalues --- 0.53537 0.54166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.35904857D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01019 -0.00435 0.00021 -0.00249 -0.00357 Iteration 1 RMS(Cart)= 0.00034473 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R2 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R3 2.51884 -0.00001 0.00000 -0.00002 -0.00002 2.51882 R4 2.06246 0.00001 0.00000 0.00002 0.00002 2.06248 R5 2.84719 0.00001 0.00000 0.00003 0.00003 2.84721 R6 2.07225 -0.00001 0.00000 -0.00002 -0.00002 2.07223 R7 2.07840 0.00000 -0.00001 -0.00001 -0.00001 2.07839 R8 2.90854 -0.00002 0.00000 -0.00005 -0.00005 2.90849 R9 2.08056 -0.00001 0.00000 -0.00002 -0.00002 2.08054 R10 2.07835 0.00000 0.00000 -0.00001 0.00000 2.07834 R11 2.84900 -0.00001 0.00000 -0.00002 -0.00002 2.84898 R12 2.06181 0.00000 0.00000 0.00001 0.00001 2.06182 R13 2.51909 -0.00001 0.00000 -0.00001 -0.00002 2.51908 R14 2.05224 0.00000 0.00000 0.00001 0.00001 2.05225 R15 2.04958 0.00000 0.00000 0.00001 0.00001 2.04959 A1 2.03457 0.00000 -0.00002 -0.00002 -0.00004 2.03453 A2 2.12350 0.00001 0.00002 0.00003 0.00005 2.12355 A3 2.12511 0.00000 0.00000 -0.00001 -0.00001 2.12511 A4 2.07486 0.00000 -0.00001 0.00000 -0.00002 2.07485 A5 2.19172 0.00001 0.00001 0.00006 0.00007 2.19179 A6 2.01618 -0.00001 0.00000 -0.00004 -0.00005 2.01613 A7 1.92014 0.00001 0.00002 0.00003 0.00005 1.92019 A8 1.88824 0.00000 0.00001 0.00001 0.00002 1.88826 A9 2.00193 -0.00001 -0.00003 -0.00008 -0.00011 2.00182 A10 1.85332 0.00000 -0.00002 0.00005 0.00003 1.85335 A11 1.92471 0.00000 0.00000 0.00000 -0.00001 1.92470 A12 1.86852 0.00000 0.00002 0.00000 0.00002 1.86854 A13 1.90244 0.00000 0.00001 -0.00005 -0.00005 1.90239 A14 1.89481 0.00001 0.00001 0.00004 0.00006 1.89487 A15 2.04963 -0.00001 0.00000 -0.00003 -0.00004 2.04959 A16 1.82586 0.00000 -0.00002 0.00006 0.00004 1.82589 A17 1.89466 0.00001 0.00000 0.00003 0.00003 1.89469 A18 1.88350 0.00000 0.00000 -0.00003 -0.00003 1.88347 A19 1.99320 -0.00001 0.00001 -0.00005 -0.00004 1.99317 A20 2.22449 0.00000 -0.00001 0.00004 0.00002 2.22451 A21 2.06539 0.00000 0.00000 0.00001 0.00001 2.06540 A22 2.11122 0.00000 0.00002 0.00001 0.00003 2.11125 A23 2.13714 0.00001 0.00000 0.00007 0.00008 2.13722 A24 2.03471 -0.00001 -0.00002 -0.00008 -0.00011 2.03460 D1 -3.14090 -0.00001 0.00003 -0.00029 -0.00026 -3.14116 D2 -0.03222 0.00000 0.00002 0.00002 0.00004 -0.03218 D3 -0.00174 0.00000 0.00001 0.00002 0.00003 -0.00171 D4 3.10693 0.00001 0.00000 0.00033 0.00033 3.10726 D5 0.19240 0.00000 -0.00003 -0.00038 -0.00041 0.19199 D6 -1.82509 0.00000 -0.00003 -0.00046 -0.00049 -1.82558 D7 2.37406 0.00000 -0.00005 -0.00042 -0.00046 2.37359 D8 -2.98113 0.00000 -0.00005 -0.00007 -0.00012 -2.98125 D9 1.28456 0.00000 -0.00005 -0.00015 -0.00020 1.28436 D10 -0.79948 0.00000 -0.00006 -0.00011 -0.00017 -0.79965 D11 0.93405 0.00000 -0.00011 -0.00004 -0.00015 0.93391 D12 2.91325 0.00000 -0.00012 0.00002 -0.00010 2.91316 D13 -1.22870 0.00000 -0.00011 -0.00001 -0.00012 -1.22882 D14 3.11331 0.00000 -0.00010 -0.00007 -0.00017 3.11313 D15 -1.19068 0.00000 -0.00012 -0.00001 -0.00012 -1.19080 D16 0.95055 0.00000 -0.00011 -0.00004 -0.00014 0.95041 D17 -1.16096 0.00000 -0.00012 -0.00001 -0.00012 -1.16108 D18 0.81824 0.00000 -0.00013 0.00006 -0.00007 0.81817 D19 2.95947 0.00000 -0.00012 0.00003 -0.00009 2.95937 D20 3.14134 0.00000 -0.00009 0.00006 -0.00003 3.14131 D21 -0.01614 0.00000 -0.00013 -0.00007 -0.00020 -0.01634 D22 0.97467 0.00000 -0.00010 0.00013 0.00003 0.97470 D23 -2.18282 0.00000 -0.00014 0.00000 -0.00013 -2.18295 D24 -0.99484 0.00000 -0.00008 0.00007 -0.00001 -0.99485 D25 2.13086 0.00000 -0.00011 -0.00006 -0.00017 2.13068 D26 -3.12395 0.00000 0.00003 0.00019 0.00023 -3.12372 D27 0.03497 0.00000 0.00000 -0.00006 -0.00006 0.03492 D28 0.00117 0.00000 0.00000 0.00006 0.00006 0.00123 D29 -3.12308 0.00000 -0.00004 -0.00019 -0.00023 -3.12331 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.012157D-08 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) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3329 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5067 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0966 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0998 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0 ! ! R9 R(9,10) 1.101 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0998 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5076 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R13 R(12,14) 1.333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5722 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6676 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7601 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.881 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.5761 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5184 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.016 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.1883 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7019 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1872 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2777 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.0582 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0017 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.5646 -DE/DX = 0.0 ! ! A15 A(6,9,12) 117.4352 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6138 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.556 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9168 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.202 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.4537 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.3383 -DE/DX = 0.0 ! ! A22 A(12,14,15) 120.9638 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.4491 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5801 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9603 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.8463 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.014 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 11.0239 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -104.5701 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 136.0233 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -170.806 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 73.6 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -45.8066 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 53.5172 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 166.917 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.3996 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 178.3793 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -68.2209 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 54.4624 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.5182 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 46.8816 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 169.565 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9856 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.9248 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8443 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.0661 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.0004 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.0892 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.9893 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 2.0039 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0672 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -178.9395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783728 3.573920 -2.452643 2 1 0 -3.828100 3.877408 -2.428071 3 1 0 -2.414073 3.181308 -3.395054 4 6 0 -1.998356 3.681491 -1.381068 5 1 0 -0.956949 3.363820 -1.456739 6 6 0 -2.407958 4.251092 -0.047716 7 1 0 -3.495634 4.386877 -0.015722 8 1 0 -1.970652 5.255967 0.045276 9 6 0 -1.935742 3.438624 1.171235 10 1 0 -0.846963 3.290039 1.103050 11 1 0 -2.076387 4.049425 2.074965 12 6 0 -2.588557 2.100710 1.409461 13 1 0 -2.214348 1.570238 2.286380 14 6 0 -3.555110 1.530707 0.689820 15 1 0 -3.962257 0.563128 0.968048 16 1 0 -3.964144 1.990743 -0.203149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087852 0.000000 3 H 1.085784 1.849077 0.000000 4 C 1.332912 2.117206 2.116399 0.000000 5 H 2.091193 3.074210 2.431786 1.091408 0.000000 6 C 2.526547 2.796879 3.514135 1.506667 2.208625 7 H 2.665764 2.487874 3.747407 2.145595 3.093234 8 H 3.119291 3.386441 4.041869 2.124665 2.619898 9 C 3.724228 4.090055 4.598478 2.564596 2.805330 10 H 4.058891 4.658432 4.764514 2.765824 2.563213 11 H 4.607133 4.834813 5.548763 3.476439 3.767775 12 C 4.138150 4.406786 4.927625 3.261020 3.531670 13 H 5.176609 5.491200 5.908818 4.237242 4.336927 14 C 3.826855 3.911875 4.551114 3.367184 3.836464 15 H 4.706902 4.747217 5.318684 4.370290 4.770256 16 H 2.993335 2.920323 3.742782 2.847884 3.535541 6 7 8 9 10 6 C 0.000000 7 H 1.096586 0.000000 8 H 1.099844 1.756305 0.000000 9 C 1.539135 2.177456 2.138163 0.000000 10 H 2.164392 3.077363 2.499287 1.100985 0.000000 11 H 2.157866 2.549335 2.363591 1.099813 1.741485 12 C 2.603867 2.842620 3.492628 1.507624 2.131090 13 H 3.559842 3.856790 4.320479 2.193635 2.495542 14 C 3.043093 2.942623 4.099208 2.548383 3.255775 15 H 4.129008 3.975751 5.180805 3.523708 4.142382 16 H 2.748646 2.448691 3.833721 2.845998 3.620932 11 12 13 14 15 11 H 0.000000 12 C 2.121958 0.000000 13 H 2.492008 1.091065 0.000000 14 C 3.232520 1.333045 2.085236 0.000000 15 H 4.115342 2.108567 2.409867 1.085997 0.000000 16 H 3.604387 2.122461 3.071867 1.084590 1.846562 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 -2.293985 -0.730880 -0.019144 2 1 0 -2.331827 -1.085816 1.008480 3 1 0 -2.992060 -1.184979 -0.715859 4 6 0 -1.436179 0.214900 -0.401666 5 1 0 -1.437690 0.537483 -1.444311 6 6 0 -0.462669 0.931146 0.497952 7 1 0 -0.417270 0.433188 1.473901 8 1 0 -0.850759 1.942623 0.687579 9 6 0 0.952668 1.092523 -0.084900 10 1 0 0.880381 1.567363 -1.075592 11 1 0 1.504328 1.817841 0.530871 12 6 0 1.798695 -0.149195 -0.208603 13 1 0 2.790782 0.025435 -0.627757 14 6 0 1.471732 -1.391638 0.146982 15 1 0 2.173942 -2.210965 0.024531 16 1 0 0.498602 -1.643310 0.554431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6307937 2.3631063 1.8367786 ********************************************************************** 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 -- -10.18961 -10.18743 -10.18673 -10.18438 -10.17409 Alpha occ. eigenvalues -- -10.16984 -0.80901 -0.76227 -0.70963 -0.63790 Alpha occ. eigenvalues -- -0.55661 -0.53189 -0.47361 -0.45193 -0.44353 Alpha occ. eigenvalues -- -0.40298 -0.39379 -0.38444 -0.34126 -0.33861 Alpha occ. eigenvalues -- -0.33189 -0.25398 -0.24395 Alpha virt. eigenvalues -- 0.02128 0.03079 0.10082 0.11676 0.12992 Alpha virt. eigenvalues -- 0.14643 0.16639 0.17101 0.17881 0.18780 Alpha virt. eigenvalues -- 0.19998 0.20957 0.22942 0.29712 0.30710 Alpha virt. eigenvalues -- 0.36972 0.37622 0.49018 0.50392 0.51392 Alpha virt. eigenvalues -- 0.54618 0.56688 0.58298 0.60517 0.62787 Alpha virt. eigenvalues -- 0.65401 0.65823 0.67330 0.69026 0.69330 Alpha virt. eigenvalues -- 0.75011 0.77102 0.81309 0.83146 0.84748 Alpha virt. eigenvalues -- 0.84907 0.86080 0.87479 0.89671 0.92189 Alpha virt. eigenvalues -- 0.92718 0.93611 0.95520 1.00798 1.08108 Alpha virt. eigenvalues -- 1.12637 1.14205 1.21047 1.25034 1.29066 Alpha virt. eigenvalues -- 1.36211 1.39804 1.40938 1.46882 1.48985 Alpha virt. eigenvalues -- 1.52536 1.64403 1.67846 1.76410 1.78996 Alpha virt. eigenvalues -- 1.82789 1.84566 1.88542 1.90112 1.91427 Alpha virt. eigenvalues -- 1.94566 1.99318 2.01095 2.02592 2.06298 Alpha virt. eigenvalues -- 2.12791 2.13127 2.15908 2.17453 2.19135 Alpha virt. eigenvalues -- 2.20871 2.23933 2.29136 2.34270 2.37135 Alpha virt. eigenvalues -- 2.41829 2.44429 2.45047 2.47420 2.49425 Alpha virt. eigenvalues -- 2.53873 2.54363 2.58535 2.62251 2.64421 Alpha virt. eigenvalues -- 2.65493 2.71357 2.73092 2.74638 2.77532 Alpha virt. eigenvalues -- 2.82808 2.86102 2.89106 2.89934 3.01990 Alpha virt. eigenvalues -- 3.04535 3.23237 3.27753 3.30797 3.31304 Alpha virt. eigenvalues -- 3.41883 3.43908 3.46568 3.53051 3.66572 Alpha virt. eigenvalues -- 3.68533 4.17670 4.22978 4.39201 4.43901 Alpha virt. eigenvalues -- 4.58349 4.69656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909523 0.381340 0.372939 0.674305 -0.044308 -0.040833 2 H 0.381340 0.610369 -0.046011 -0.036302 0.006314 -0.012903 3 H 0.372939 -0.046011 0.603834 -0.021614 -0.009323 0.005037 4 C 0.674305 -0.036302 -0.021614 4.735973 0.378365 0.392416 5 H -0.044308 0.006314 -0.009323 0.378365 0.640322 -0.057834 6 C -0.040833 -0.012903 0.005037 0.392416 -0.057834 4.938911 7 H -0.007396 0.006292 0.000055 -0.040761 0.005515 0.378576 8 H -0.001315 0.000255 -0.000224 -0.036518 -0.000599 0.373040 9 C 0.001714 0.000234 -0.000152 -0.040130 -0.003546 0.355261 10 H 0.000164 0.000013 0.000002 -0.007889 0.004960 -0.038179 11 H -0.000149 -0.000004 0.000003 0.004444 -0.000012 -0.030416 12 C 0.000524 -0.000016 -0.000020 0.000018 -0.000315 -0.042605 13 H -0.000005 0.000000 0.000000 -0.000063 -0.000011 0.004523 14 C -0.002708 -0.000158 0.000053 -0.001631 -0.000056 -0.006113 15 H 0.000035 0.000000 0.000000 0.000094 -0.000001 -0.000111 16 H 0.004129 0.000651 -0.000097 0.004130 0.000018 0.003544 7 8 9 10 11 12 1 C -0.007396 -0.001315 0.001714 0.000164 -0.000149 0.000524 2 H 0.006292 0.000255 0.000234 0.000013 -0.000004 -0.000016 3 H 0.000055 -0.000224 -0.000152 0.000002 0.000003 -0.000020 4 C -0.040761 -0.036518 -0.040130 -0.007889 0.004444 0.000018 5 H 0.005515 -0.000599 -0.003546 0.004960 -0.000012 -0.000315 6 C 0.378576 0.373040 0.355261 -0.038179 -0.030416 -0.042605 7 H 0.625703 -0.034785 -0.036121 0.005906 -0.003058 -0.005854 8 H -0.034785 0.630121 -0.035479 -0.002436 -0.005470 0.005092 9 C -0.036121 -0.035479 4.956519 0.371464 0.369990 0.383225 10 H 0.005906 -0.002436 0.371464 0.639443 -0.039863 -0.036707 11 H -0.003058 -0.005470 0.369990 -0.039863 0.637652 -0.037563 12 C -0.005854 0.005092 0.383225 -0.036707 -0.037563 4.751766 13 H 0.000045 -0.000163 -0.051624 -0.001895 -0.001657 0.376875 14 C 0.003433 0.000110 -0.048116 0.001188 0.000475 0.689799 15 H -0.000056 -0.000001 0.005903 -0.000167 -0.000160 -0.024818 16 H 0.000460 0.000089 -0.015381 0.000153 0.000186 -0.030718 13 14 15 16 1 C -0.000005 -0.002708 0.000035 0.004129 2 H 0.000000 -0.000158 0.000000 0.000651 3 H 0.000000 0.000053 0.000000 -0.000097 4 C -0.000063 -0.001631 0.000094 0.004130 5 H -0.000011 -0.000056 -0.000001 0.000018 6 C 0.004523 -0.006113 -0.000111 0.003544 7 H 0.000045 0.003433 -0.000056 0.000460 8 H -0.000163 0.000110 -0.000001 0.000089 9 C -0.051624 -0.048116 0.005903 -0.015381 10 H -0.001895 0.001188 -0.000167 0.000153 11 H -0.001657 0.000475 -0.000160 0.000186 12 C 0.376875 0.689799 -0.024818 -0.030718 13 H 0.646586 -0.047012 -0.010665 0.006106 14 C -0.047012 4.894975 0.373761 0.379398 15 H -0.010665 0.373761 0.610562 -0.045122 16 H 0.006106 0.379398 -0.045122 0.592940 Mulliken charges: 1 1 C -0.247958 2 H 0.089927 3 H 0.095519 4 C -0.004835 5 H 0.080512 6 C -0.222314 7 H 0.102044 8 H 0.108281 9 C -0.213761 10 H 0.103843 11 H 0.105604 12 C -0.028685 13 H 0.078961 14 C -0.237398 15 H 0.090746 16 H 0.099513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062512 4 C 0.075676 6 C -0.011989 9 C -0.004313 12 C 0.050277 14 C -0.047139 Electronic spatial extent (au): = 710.3755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1200 Y= 0.6126 Z= -0.0303 Tot= 0.6250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2432 YY= -37.0521 ZZ= -38.0843 XY= 1.2338 XZ= -0.4553 YZ= -0.7714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4500 YY= 0.7411 ZZ= -0.2911 XY= 1.2338 XZ= -0.4553 YZ= -0.7714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4721 YYY= 0.6741 ZZZ= -0.4620 XYY= 1.3856 XXY= -3.7833 XXZ= -4.1693 XZZ= -3.5131 YZZ= 1.5502 YYZ= 1.1724 XYZ= 0.5449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.3944 YYYY= -266.8669 ZZZZ= -90.8291 XXXY= 11.8463 XXXZ= -1.9476 YYYX= -5.3330 YYYZ= 0.0575 ZZZX= 0.2709 ZZZY= -2.2802 XXYY= -139.9681 XXZZ= -117.0193 YYZZ= -61.1324 XXYZ= 2.3390 YYXZ= -0.0141 ZZXY= 4.1460 N-N= 2.193714027798D+02 E-N=-9.808205089056D+02 KE= 2.322437380886D+02 1\1\GINC-CX1-1-11-4\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,-2.783727564,3.5739200439,-2.4526430454\H ,-3.8280999202,3.8774076256,-2.4280706145\H,-2.4140726223,3.181307597, -3.3950536562\C,-1.9983563962,3.6814908999,-1.3810675784\H,-0.95694888 79,3.3638202774,-1.4567388876\C,-2.4079576436,4.2510923236,-0.04771642 5\H,-3.4956343245,4.3868769941,-0.0157218209\H,-1.970652364,5.25596728 63,0.0452760731\C,-1.9357423667,3.4386235265,1.1712350338\H,-0.8469627 139,3.2900394168,1.1030498709\H,-2.0763872996,4.0494253967,2.074965323 9\C,-2.588557326,2.1007104443,1.4094605265\H,-2.2143475839,1.570237575 1,2.2863803062\C,-3.5551098347,1.5307073609,0.6898200378\H,-3.96225739 88,0.5631284561,0.9680482082\H,-3.9641439636,1.9907429859,-0.203149072 3\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.6241652\RMSD=3.294e-09\R MSF=7.568e-06\Dipole=0.1415372,0.1479306,0.1361923\Quadrupole=0.442893 4,-0.702734,0.2598407,0.0997494,0.9950317,0.3705014\PG=C01 [X(C6H10)]\ \@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 21 minutes 30.8 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:17:06 2015.