Entering Link 1 = C:\G03W\l1.exe PID= 4456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\chairredundantst1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------------- # opt=(calcfc,modredundant,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------------------- 1/10=4,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Chair Redundant Stage 1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07557 B2 1.38845 B3 1.07228 B4 1.07395 B5 1.38874 B6 1.07227 B7 1.07395 B8 2.41719 B9 2.30639 B10 1.38874 B11 1.07395 B12 1.07557 B13 1.38845 B14 1.07228 B15 1.07395 A1 117.85501 A2 121.4281 A3 121.12658 A4 124.29795 A5 121.41391 A6 121.12295 A7 102.95991 A8 76.91273 A9 80.30786 A10 107.62686 A11 117.84703 A12 124.29795 A13 121.4281 A14 121.12658 D1 0. D2 -179.95388 D3 179.95631 D4 -179.94729 D5 0. D6 107.01651 D7 105.25296 D8 -60.20696 D9 59.5239 D10 -75.22638 D11 104.81754 D12 179.95631 D13 0. The following ModRedundant input section has been read: B 3 10 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4077 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2259 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6157 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.4448 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.6515 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.5879 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.4172 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.3064 frozen, calculate D2E/DX2 analyt! ! R14 R(3,11) 2.4839 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4431 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(6,11) 2.4043 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.0511 frozen, calculate D2E/DX2 analyt! ! R20 R(6,15) 2.2137 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.4713 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.1478 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.6393 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4964 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3887 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.0739 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(11,14) 1.3884 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.847 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2979 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4281 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1266 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4453 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.4139 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.123 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4631 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4139 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.4631 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.123 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 117.847 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 124.2979 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.855 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 121.4281 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 121.1266 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4453 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9539 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9563 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.009 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9563 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9473 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 0.0088 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -179.9473 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 179.9566 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 179.9563 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -179.9561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075567 3 6 0 1.227572 0.000000 -0.648732 4 1 0 2.149415 0.000000 -0.101015 5 1 0 1.288862 0.000740 -1.720936 6 6 0 -1.227919 0.000875 -0.648697 7 1 0 -2.149539 0.001675 -0.100630 8 1 0 -1.289289 0.001620 -1.720888 9 1 0 2.029760 2.251963 -0.291013 10 6 0 1.042748 2.166900 0.119271 11 6 0 -0.078646 2.112091 -0.698083 12 1 0 0.952711 2.126343 1.188667 13 1 0 0.072415 2.157596 -1.762016 14 6 0 -1.381980 2.003291 -0.231961 15 1 0 -2.215370 1.965367 -0.905617 16 1 0 -1.593142 1.954569 0.819901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116635 0.000000 4 H 2.151787 2.450373 1.072282 0.000000 5 H 2.150066 3.079220 1.073954 1.834311 0.000000 6 C 1.388739 2.116808 2.455492 3.421454 2.735669 7 H 2.151893 2.450297 3.421301 4.298954 3.801051 8 H 2.150285 3.079356 2.735711 3.801142 2.578151 9 H 3.045645 3.325478 2.417190 2.263129 2.767962 10 C 2.407697 2.587911 2.306392 2.443090 2.852925 11 C 2.225856 2.759157 2.483862 3.127567 2.715531 12 H 2.615707 2.332764 2.823636 2.759840 3.618974 13 H 2.786605 3.565437 2.688682 3.424628 2.476582 14 C 2.444760 2.762729 3.316118 4.062151 3.655222 15 H 3.096881 3.563092 3.972721 4.854009 4.099286 16 H 2.651542 2.534523 3.732781 4.321476 4.310364 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 9 H 3.975904 4.750429 4.257309 0.000000 10 C 3.230692 3.863580 3.676006 1.072269 0.000000 11 C 2.404268 3.016521 2.639295 2.151893 1.388739 12 H 3.556498 3.974979 4.243410 1.834467 1.073946 13 H 2.753506 3.513584 2.550326 2.450297 2.116808 14 C 2.051115 2.147756 2.496434 3.421301 2.455492 15 H 2.213661 2.123305 2.319180 4.298954 3.421454 16 H 2.471252 2.229517 3.218998 3.801051 2.735669 11 12 13 14 15 11 C 0.000000 12 H 2.150285 0.000000 13 H 1.075567 3.079356 0.000000 14 C 1.388448 2.735711 2.116635 0.000000 15 H 2.151787 3.801142 2.450373 1.072282 0.000000 16 H 2.150066 2.578151 3.079220 1.073954 1.834311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196668 -0.975907 -0.483268 2 1 0 -0.255127 -0.824928 -1.546580 3 6 0 -1.380717 -0.951789 0.241463 4 1 0 -2.326123 -0.788409 -0.237393 5 1 0 -1.383241 -1.095817 1.305712 6 6 0 1.058333 -1.181319 0.074741 7 1 0 1.944041 -1.190072 -0.529581 8 1 0 1.177641 -1.336849 1.130647 9 1 0 -1.966580 1.393325 0.244813 10 6 0 -1.017214 1.274464 -0.239271 11 6 0 0.135449 1.000489 0.485230 12 1 0 -0.990056 1.376156 -1.308047 13 1 0 0.047887 0.910168 1.553415 14 6 0 1.393545 0.836390 -0.078732 15 1 0 2.254059 0.626252 0.525541 16 1 0 1.541130 0.916207 -1.139498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6354087 4.3274554 2.6817790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2475758111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.500868419 A.U. after 14 cycles Convg = 0.3403D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 68.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17659 -11.17126 -11.16473 -11.16035 -11.15901 Alpha occ. eigenvalues -- -11.15619 -1.12404 -1.01847 -0.96487 -0.86810 Alpha occ. eigenvalues -- -0.76939 -0.76699 -0.64944 -0.63772 -0.61383 Alpha occ. eigenvalues -- -0.59052 -0.55038 -0.52098 -0.51286 -0.50145 Alpha occ. eigenvalues -- -0.49271 -0.28307 -0.25122 Alpha virt. eigenvalues -- 0.13063 0.19710 0.26046 0.26246 0.27387 Alpha virt. eigenvalues -- 0.30184 0.31595 0.33633 0.36431 0.37466 Alpha virt. eigenvalues -- 0.38214 0.38446 0.44243 0.52919 0.54841 Alpha virt. eigenvalues -- 0.56903 0.61797 0.87527 0.88988 0.92872 Alpha virt. eigenvalues -- 0.93426 0.97031 1.01761 1.03941 1.06011 Alpha virt. eigenvalues -- 1.07325 1.08266 1.09104 1.14756 1.20733 Alpha virt. eigenvalues -- 1.24954 1.29174 1.29668 1.32694 1.35168 Alpha virt. eigenvalues -- 1.35472 1.38914 1.41116 1.41590 1.43043 Alpha virt. eigenvalues -- 1.47625 1.54019 1.58076 1.66188 1.79075 Alpha virt. eigenvalues -- 1.84938 1.88081 2.12480 2.19305 2.39013 Alpha virt. eigenvalues -- 2.56043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549857 0.406684 0.542735 -0.047315 -0.054113 0.425947 2 H 0.406684 0.441190 -0.035765 -0.001306 0.001835 -0.040038 3 C 0.542735 -0.035765 5.345593 0.395386 0.397617 -0.090353 4 H -0.047315 -0.001306 0.395386 0.454057 -0.020820 0.002452 5 H -0.054113 0.001835 0.397617 -0.020820 0.465071 0.001424 6 C 0.425947 -0.040038 -0.090353 0.002452 0.001424 5.475433 7 H -0.045355 -0.001204 0.002480 -0.000043 0.000007 0.394891 8 H -0.050996 0.001794 0.002055 0.000015 0.001397 0.399629 9 H -0.000423 0.000171 -0.004724 -0.001751 0.000132 0.000068 10 C -0.114027 -0.000404 -0.033943 -0.004719 -0.001730 -0.023075 11 C -0.252237 -0.001608 -0.102362 0.000284 0.000568 -0.114296 12 H -0.000558 0.000430 -0.002615 0.000116 0.000097 0.000640 13 H -0.000782 0.000101 0.000711 0.000101 0.000522 0.001296 14 C -0.100930 0.001315 -0.016036 0.000025 0.000393 0.058457 15 H 0.001579 0.000070 0.000073 0.000000 0.000002 -0.020842 16 H -0.000524 0.000726 0.000388 0.000001 0.000000 -0.015772 7 8 9 10 11 12 1 C -0.045355 -0.050996 -0.000423 -0.114027 -0.252237 -0.000558 2 H -0.001204 0.001794 0.000171 -0.000404 -0.001608 0.000430 3 C 0.002480 0.002055 -0.004724 -0.033943 -0.102362 -0.002615 4 H -0.000043 0.000015 -0.001751 -0.004719 0.000284 0.000116 5 H 0.000007 0.001397 0.000132 -0.001730 0.000568 0.000097 6 C 0.394891 0.399629 0.000068 -0.023075 -0.114296 0.000640 7 H 0.453352 -0.018335 0.000000 0.000223 0.000854 -0.000002 8 H -0.018335 0.456810 0.000001 0.000531 -0.000619 -0.000004 9 H 0.000000 0.000001 0.454289 0.396195 -0.046661 -0.020805 10 C 0.000223 0.000531 0.396195 5.375676 0.547266 0.398723 11 C 0.000854 -0.000619 -0.046661 0.547266 5.546352 -0.054864 12 H -0.000002 -0.000004 -0.020805 0.398723 -0.054864 0.468740 13 H 0.000081 0.000597 -0.001375 -0.035308 0.406550 0.001843 14 C -0.023853 -0.014137 0.002465 -0.093769 0.424079 0.001516 15 H -0.003901 -0.000670 -0.000042 0.002497 -0.044887 0.000006 16 H -0.001140 0.000784 0.000013 0.002272 -0.050746 0.001359 13 14 15 16 1 C -0.000782 -0.100930 0.001579 -0.000524 2 H 0.000101 0.001315 0.000070 0.000726 3 C 0.000711 -0.016036 0.000073 0.000388 4 H 0.000101 0.000025 0.000000 0.000001 5 H 0.000522 0.000393 0.000002 0.000000 6 C 0.001296 0.058457 -0.020842 -0.015772 7 H 0.000081 -0.023853 -0.003901 -0.001140 8 H 0.000597 -0.014137 -0.000670 0.000784 9 H -0.001375 0.002465 -0.000042 0.000013 10 C -0.035308 -0.093769 0.002497 0.002272 11 C 0.406550 0.424079 -0.044887 -0.050746 12 H 0.001843 0.001516 0.000006 0.001359 13 H 0.441639 -0.040403 -0.001253 0.001793 14 C -0.040403 5.455697 0.393874 0.398616 15 H -0.001253 0.393874 0.449647 -0.018579 16 H 0.001793 0.398616 -0.018579 0.457129 Mulliken atomic charges: 1 1 C -0.259541 2 H 0.226009 3 C -0.401240 4 H 0.223517 5 H 0.207596 6 C -0.455861 7 H 0.241944 8 H 0.221148 9 H 0.222449 10 C -0.416407 11 C -0.257674 12 H 0.205378 13 H 0.223885 14 C -0.447307 15 H 0.242424 16 H 0.223681 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033532 2 H 0.000000 3 C 0.029873 4 H 0.000000 5 H 0.000000 6 C 0.007231 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.011419 11 C -0.033789 12 H 0.000000 13 H 0.000000 14 C 0.018798 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.179929 2 H 0.040534 3 C -0.016609 4 H 0.061509 5 H 0.023607 6 C -0.029156 7 H 0.075633 8 H 0.024961 9 H 0.065750 10 C -0.043349 11 C -0.195657 12 H 0.021094 13 H 0.038294 14 C 0.021653 15 H 0.066356 16 H 0.025309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.139395 2 H 0.000000 3 C 0.068508 4 H 0.000000 5 H 0.000000 6 C 0.071438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.043495 11 C -0.157363 12 H 0.000000 13 H 0.000000 14 C 0.113318 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.5848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2491 Y= -0.0529 Z= 0.0099 Tot= 0.2548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3648 YY= -48.3776 ZZ= -35.7385 XY= -1.5614 XZ= -0.3053 YZ= -1.9091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4622 YY= -8.5506 ZZ= 4.0885 XY= -1.5614 XZ= -0.3053 YZ= -1.9091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1448 YYY= -0.0864 ZZZ= 0.0269 XYY= -0.4046 XXY= 0.0751 XXZ= 0.0342 XZZ= 0.4525 YZZ= -0.0615 YYZ= 0.4708 XYZ= -0.1202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1141 YYYY= -361.0911 ZZZZ= -92.8892 XXXY= -7.4077 XXXZ= -0.1628 YYYX= -5.2976 YYYZ= -7.9160 ZZZX= -0.6928 ZZZY= -4.4491 XXYY= -115.0314 XXZZ= -69.5396 YYZZ= -67.8703 XXYZ= -0.7497 YYXZ= -1.0712 ZZXY= -0.7468 N-N= 2.362475758111D+02 E-N=-1.010739621194D+03 KE= 2.314510574260D+02 Exact polarizability: 84.616 -1.222 68.410 -1.666 -10.220 52.768 Approx polarizability: 86.203 -2.864 60.408 -1.550 -9.312 50.688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045541192 -0.139168240 -0.013409872 2 1 -0.000558920 0.000924809 -0.002099134 3 6 -0.043226122 -0.019612953 0.037209203 4 1 -0.001984706 -0.007374778 -0.000128086 5 1 0.000304594 0.000598561 0.000808190 6 6 -0.002052156 0.028732397 0.021125522 7 1 0.001099031 -0.027638134 -0.000313162 8 1 -0.000265438 -0.006125021 0.001506431 9 1 -0.002690138 0.007455907 -0.000161981 10 6 -0.037683974 0.021861539 -0.043191625 11 6 0.033690607 0.142087482 0.020807928 12 1 0.001139055 0.000619291 -0.001032799 13 1 -0.000463118 -0.001929889 0.001548696 14 6 0.008348589 -0.031936186 -0.022597623 15 1 -0.000719595 0.023750194 0.001037894 16 1 -0.000478900 0.007755021 -0.001109582 ------------------------------------------------------------------- Cartesian Forces: Max 0.142087482 RMS 0.033919419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069190194 RMS 0.017140539 Search for a local minimum. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00853 0.01282 0.01516 0.01621 0.01820 Eigenvalues --- 0.01909 0.02302 0.02441 0.02600 0.03007 Eigenvalues --- 0.04013 0.04162 0.04880 0.06136 0.09059 Eigenvalues --- 0.10451 0.10840 0.11336 0.12023 0.12168 Eigenvalues --- 0.12486 0.12623 0.14477 0.15246 0.17449 Eigenvalues --- 0.18215 0.28189 0.36055 0.36430 0.37346 Eigenvalues --- 0.37678 0.38265 0.39232 0.39329 0.39623 Eigenvalues --- 0.39900 0.40614 0.42966 0.45379 0.51439 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.22818071D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03896204 RMS(Int)= 0.00081584 Iteration 2 RMS(Cart)= 0.00086214 RMS(Int)= 0.00030930 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00030930 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00002087 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00002641 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00002928 Iteration 5 RMS(Cart)= 0.00000201 RMS(Int)= 0.00003143 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00003297 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 -0.01203 0.00000 -0.00652 -0.00662 2.02591 R2 2.62379 -0.06919 0.00000 -0.04523 -0.04545 2.57834 R3 2.62434 -0.01413 0.00000 0.00027 0.00041 2.62475 R4 4.54989 0.01506 0.00000 0.06257 0.06289 4.61277 R5 4.20626 0.05961 0.00000 0.16350 0.16238 4.36863 R6 4.94297 -0.00887 0.00000 -0.01475 -0.01512 4.92785 R7 4.61993 0.01550 0.00000 0.05771 0.05753 4.67745 R8 5.01069 0.00197 0.00000 0.01263 0.01252 5.02321 R9 4.89044 0.02687 0.00000 0.09492 0.09518 4.98562 R10 2.02632 -0.00551 0.00000 -0.00230 -0.00238 2.02394 R11 2.02948 -0.00079 0.00000 -0.00031 -0.00031 2.02917 R12 4.56783 0.01429 0.00000 0.04586 0.04588 4.61370 R13 4.35845 -0.00588 0.00000 0.00000 0.00000 4.35845 R14 4.69382 0.02525 0.00000 0.08704 0.08727 4.78109 R15 4.61677 0.01088 0.00000 0.03431 0.03455 4.65132 R16 2.02629 -0.00556 0.00000 -0.00463 -0.00475 2.02154 R17 2.02946 0.00054 0.00000 -0.00138 -0.00125 2.02821 R18 4.54341 0.01932 0.00000 0.07261 0.07238 4.61578 R19 3.87605 -0.00211 0.00000 0.00000 0.00001 3.87606 R20 4.18321 0.01606 0.00000 0.07026 0.07042 4.25363 R21 4.66999 -0.01151 0.00000 -0.02227 -0.02242 4.64757 R22 4.05867 0.01313 0.00000 0.06782 0.06814 4.12681 R23 4.98755 0.00683 0.00000 0.03195 0.03198 5.01952 R24 4.71758 -0.00819 0.00000 -0.01571 -0.01595 4.70163 R25 2.02629 -0.00644 0.00000 -0.00276 -0.00277 2.02353 R26 2.62434 -0.06298 0.00000 -0.04374 -0.04362 2.58071 R27 2.02946 0.00232 0.00000 -0.00066 -0.00053 2.02894 R28 2.03253 -0.00168 0.00000 0.00026 0.00026 2.03279 R29 2.62379 -0.01685 0.00000 0.00055 0.00084 2.62463 R30 2.02632 -0.00717 0.00000 -0.00541 -0.00548 2.02084 R31 2.02948 0.00451 0.00000 0.00039 0.00051 2.02999 A1 2.05696 -0.01620 0.00000 -0.01052 -0.01088 2.04608 A2 2.05682 0.00465 0.00000 0.00448 0.00431 2.06113 A3 2.16941 0.01153 0.00000 0.00600 0.00554 2.17495 A4 2.11932 -0.00600 0.00000 -0.00255 -0.00264 2.11668 A5 2.11406 0.00335 0.00000 0.00635 0.00639 2.12045 A6 2.04981 0.00264 0.00000 -0.00380 -0.00376 2.04605 A7 2.11907 -0.00053 0.00000 -0.00076 -0.00134 2.11773 A8 2.11399 -0.00299 0.00000 -0.00617 -0.00677 2.10722 A9 2.05012 0.00353 0.00000 0.00698 0.00645 2.05656 A10 2.11907 -0.01016 0.00000 -0.00248 -0.00262 2.11645 A11 2.05012 -0.00014 0.00000 -0.00687 -0.00701 2.04311 A12 2.11399 0.01029 0.00000 0.00934 0.00955 2.12354 A13 2.05682 -0.00096 0.00000 0.00551 0.00545 2.06227 A14 2.16941 0.00266 0.00000 -0.00481 -0.00507 2.16434 A15 2.05696 -0.00170 0.00000 -0.00068 -0.00074 2.05622 A16 2.11932 -0.00260 0.00000 -0.00017 -0.00088 2.11844 A17 2.11406 0.00025 0.00000 -0.00437 -0.00498 2.10908 A18 2.04981 0.00234 0.00000 0.00449 0.00380 2.05360 D1 0.00000 0.00716 0.00000 0.02441 0.02437 0.02437 D2 -3.14079 0.00965 0.00000 0.01906 0.01921 -3.12158 D3 3.14083 -0.01109 0.00000 -0.02423 -0.02456 3.11627 D4 0.00004 -0.00860 0.00000 -0.02958 -0.02972 -0.02968 D5 0.00016 -0.02244 0.00000 -0.06596 -0.06602 -0.06587 D6 3.14083 -0.00285 0.00000 -0.00160 -0.00180 3.13903 D7 -3.14067 -0.00418 0.00000 -0.01732 -0.01670 3.12581 D8 0.00000 0.01540 0.00000 0.04705 0.04752 0.04752 D9 0.00015 0.00041 0.00000 0.00704 0.00720 0.00736 D10 -3.14067 -0.00970 0.00000 -0.02290 -0.02308 3.11943 D11 3.14083 -0.00153 0.00000 -0.00573 -0.00583 3.13501 D12 0.00001 -0.01164 0.00000 -0.03568 -0.03611 -0.03610 D13 3.14083 -0.00281 0.00000 -0.00845 -0.00818 3.13265 D14 0.00000 0.01860 0.00000 0.06128 0.06156 0.06156 D15 0.00000 -0.01293 0.00000 -0.03840 -0.03837 -0.03837 D16 -3.14083 0.00849 0.00000 0.03133 0.03137 -3.10946 Item Value Threshold Converged? Maximum Force 0.068710 0.000450 NO RMS Force 0.017373 0.000300 NO Maximum Displacement 0.153045 0.001800 NO RMS Displacement 0.039339 0.001200 NO Predicted change in Energy=-3.065753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002529 -0.039325 0.009329 2 1 0 0.002723 -0.042732 1.081390 3 6 0 1.215407 -0.016414 -0.615155 4 1 0 2.128913 -0.024741 -0.056117 5 1 0 1.294749 0.006685 -1.685761 6 6 0 -1.222373 -0.001590 -0.644421 7 1 0 -2.143780 -0.036652 -0.102063 8 1 0 -1.271934 0.005619 -1.716537 9 1 0 2.012001 2.273895 -0.331109 10 6 0 1.030409 2.173393 0.084820 11 6 0 -0.078552 2.155549 -0.711983 12 1 0 0.957877 2.100352 1.153541 13 1 0 0.059178 2.238584 -1.775597 14 6 0 -1.374482 2.002761 -0.236326 15 1 0 -2.214263 2.002981 -0.898403 16 1 0 -1.570802 1.944663 0.818208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072066 0.000000 3 C 1.364396 2.085560 0.000000 4 H 2.127441 2.411416 1.071021 0.000000 5 H 2.131966 3.054324 1.073790 1.830999 0.000000 6 C 1.388956 2.116831 2.438000 3.402610 2.724034 7 H 2.149200 2.451137 3.398207 4.272957 3.785956 8 H 2.145900 3.074976 2.720365 3.784663 2.566867 9 H 3.082996 3.376257 2.441467 2.317977 2.736745 10 C 2.440974 2.638276 2.306392 2.461375 2.810597 11 C 2.311782 2.838174 2.530045 3.171234 2.729802 12 H 2.607706 2.347410 2.770434 2.711202 3.543806 13 H 2.894484 3.656496 2.787204 3.516113 2.552662 14 C 2.475202 2.795910 3.305768 4.051792 3.634553 15 H 3.147882 3.608261 3.990090 4.866650 4.113186 16 H 2.658169 2.548526 3.696392 4.281458 4.270480 6 7 8 9 10 6 C 0.000000 7 H 1.069754 0.000000 8 H 1.073285 1.835328 0.000000 9 H 3.967011 4.760421 4.224774 0.000000 10 C 3.215178 3.872299 3.639356 1.070804 0.000000 11 C 2.442568 3.072932 2.656216 2.128259 1.365653 12 H 3.521977 3.970341 4.194915 1.829066 1.073667 13 H 2.817856 3.581960 2.600284 2.429261 2.099688 14 C 2.051123 2.183816 2.487994 3.398642 2.432232 15 H 2.250924 2.190714 2.355161 4.272766 3.394653 16 H 2.459388 2.258498 3.205331 3.777009 2.712282 11 12 13 14 15 11 C 0.000000 12 H 2.134810 0.000000 13 H 1.075704 3.067021 0.000000 14 C 1.388894 2.716829 2.116683 0.000000 15 H 2.149253 3.779211 2.448165 1.069382 0.000000 16 H 2.147735 2.555564 3.077506 1.074225 1.834175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263432 -1.017647 -0.457187 2 1 0 -0.322221 -0.908392 -1.522050 3 6 0 -1.422033 -0.877808 0.249682 4 1 0 -2.354430 -0.689538 -0.242535 5 1 0 -1.438661 -0.955560 1.320525 6 6 0 0.985781 -1.233912 0.110170 7 1 0 1.859503 -1.350367 -0.495984 8 1 0 1.093852 -1.346879 1.172008 9 1 0 -1.863226 1.523451 0.241626 10 6 0 -0.933587 1.320318 -0.249423 11 6 0 0.200316 1.051883 0.462769 12 1 0 -0.931417 1.349808 -1.322682 13 1 0 0.135147 1.042585 1.536457 14 6 0 1.428478 0.756226 -0.114494 15 1 0 2.292481 0.560285 0.484407 16 1 0 1.555830 0.780248 -1.180873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685392 4.3472999 2.6612928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0269203744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.531467159 A.U. after 13 cycles Convg = 0.6075D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030237189 -0.116943905 -0.005131678 2 1 -0.002337406 -0.000861578 0.001441259 3 6 -0.025714291 -0.012795708 0.025366173 4 1 -0.000104658 -0.006894014 -0.000160678 5 1 0.000564149 -0.000291010 0.000532115 6 6 -0.004117432 0.038096374 0.019805369 7 1 -0.000805163 -0.025349510 -0.000595511 8 1 -0.001011805 -0.006831668 0.000798479 9 1 -0.000539797 0.007258005 0.000078243 10 6 -0.020440334 0.016880341 -0.031797944 11 6 0.021433047 0.119362706 0.011006817 12 1 0.000780468 0.001338053 -0.000821445 13 1 -0.000487573 -0.001530816 0.000895845 14 6 0.006321375 -0.040852290 -0.020924872 15 1 -0.002707881 0.021287881 0.000673196 16 1 -0.001069887 0.008127139 -0.001165367 ------------------------------------------------------------------- Cartesian Forces: Max 0.119362706 RMS 0.028125986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046485271 RMS 0.012685114 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.98D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41436. Iteration 1 RMS(Cart)= 0.05382649 RMS(Int)= 0.00300184 Iteration 2 RMS(Cart)= 0.00337892 RMS(Int)= 0.00107055 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00107054 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107054 Iteration 1 RMS(Cart)= 0.00009690 RMS(Int)= 0.00009592 Iteration 2 RMS(Cart)= 0.00005063 RMS(Int)= 0.00010600 Iteration 3 RMS(Cart)= 0.00002743 RMS(Int)= 0.00012124 Iteration 4 RMS(Cart)= 0.00001559 RMS(Int)= 0.00013385 Iteration 5 RMS(Cart)= 0.00000936 RMS(Int)= 0.00014316 Iteration 6 RMS(Cart)= 0.00000590 RMS(Int)= 0.00014980 Iteration 7 RMS(Cart)= 0.00000386 RMS(Int)= 0.00015447 Iteration 8 RMS(Cart)= 0.00000259 RMS(Int)= 0.00015774 Iteration 9 RMS(Cart)= 0.00000176 RMS(Int)= 0.00016001 Iteration 10 RMS(Cart)= 0.00000121 RMS(Int)= 0.00016160 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00016270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 -0.00802 -0.00936 0.00000 -0.00973 2.01618 R2 2.57834 -0.04311 -0.06428 0.00000 -0.06485 2.51348 R3 2.62475 -0.00618 0.00058 0.00000 0.00119 2.62594 R4 4.61277 0.01360 0.08894 0.00000 0.08986 4.70263 R5 4.36863 0.04649 0.22966 0.00000 0.22581 4.59444 R6 4.92785 -0.00778 -0.02139 0.00000 -0.02281 4.90504 R7 4.67745 0.01150 0.08136 0.00000 0.08074 4.75819 R8 5.02321 0.00155 0.01771 0.00000 0.01725 5.04046 R9 4.98562 0.02488 0.13461 0.00000 0.13556 5.12118 R10 2.02394 -0.00334 -0.00337 0.00000 -0.00371 2.02023 R11 2.02917 -0.00050 -0.00044 0.00000 -0.00044 2.02873 R12 4.61370 0.01199 0.06489 0.00000 0.06494 4.67864 R13 4.35845 -0.00633 0.00000 0.00000 0.00000 4.35845 R14 4.78109 0.02158 0.12344 0.00000 0.12375 4.90485 R15 4.65132 0.00901 0.04887 0.00000 0.04977 4.70109 R16 2.02154 -0.00305 -0.00672 0.00000 -0.00712 2.01442 R17 2.02821 0.00195 -0.00177 0.00000 -0.00129 2.02693 R18 4.61578 0.01487 0.10237 0.00000 0.10153 4.71731 R19 3.87606 -0.00681 0.00002 0.00000 0.00000 3.87606 R20 4.25363 0.01358 0.09959 0.00000 0.10006 4.35369 R21 4.64757 -0.01132 -0.03171 0.00000 -0.03229 4.61528 R22 4.12681 0.01170 0.09638 0.00000 0.09736 4.22418 R23 5.01952 0.00609 0.04523 0.00000 0.04520 5.06472 R24 4.70163 -0.00875 -0.02256 0.00000 -0.02337 4.67826 R25 2.02353 -0.00394 -0.00392 0.00000 -0.00394 2.01959 R26 2.58071 -0.03887 -0.06170 0.00000 -0.06104 2.51967 R27 2.02894 0.00181 -0.00075 0.00000 -0.00031 2.02862 R28 2.03279 -0.00107 0.00037 0.00000 0.00037 2.03315 R29 2.62463 -0.00794 0.00119 0.00000 0.00229 2.62692 R30 2.02084 -0.00394 -0.00775 0.00000 -0.00796 2.01287 R31 2.02999 0.00446 0.00073 0.00000 0.00121 2.03120 A1 2.04608 -0.01163 -0.01539 0.00000 -0.01665 2.02943 A2 2.06113 0.00286 0.00610 0.00000 0.00547 2.06660 A3 2.17495 0.00812 0.00784 0.00000 0.00620 2.18115 A4 2.11668 -0.00368 -0.00373 0.00000 -0.00397 2.11271 A5 2.12045 0.00245 0.00903 0.00000 0.00914 2.12959 A6 2.04605 0.00123 -0.00532 0.00000 -0.00521 2.04084 A7 2.11773 -0.00047 -0.00190 0.00000 -0.00381 2.11392 A8 2.10722 -0.00276 -0.00957 0.00000 -0.01166 2.09557 A9 2.05656 0.00216 0.00912 0.00000 0.00719 2.06375 A10 2.11645 -0.00665 -0.00371 0.00000 -0.00420 2.11225 A11 2.04311 -0.00100 -0.00991 0.00000 -0.01040 2.03272 A12 2.12354 0.00761 0.01350 0.00000 0.01423 2.13777 A13 2.06227 -0.00049 0.00770 0.00000 0.00751 2.06978 A14 2.16434 0.00177 -0.00717 0.00000 -0.00817 2.15617 A15 2.05622 -0.00150 -0.00105 0.00000 -0.00122 2.05499 A16 2.11844 -0.00191 -0.00124 0.00000 -0.00365 2.11479 A17 2.10908 -0.00047 -0.00704 0.00000 -0.00917 2.09991 A18 2.05360 0.00109 0.00537 0.00000 0.00291 2.05652 D1 0.02437 0.00693 0.03447 0.00000 0.03427 0.05864 D2 -3.12158 0.00770 0.02716 0.00000 0.02767 -3.09391 D3 3.11627 -0.00897 -0.03474 0.00000 -0.03595 3.08033 D4 -0.02968 -0.00820 -0.04204 0.00000 -0.04254 -0.07222 D5 -0.06587 -0.02076 -0.09338 0.00000 -0.09368 -0.15955 D6 3.13903 -0.00040 -0.00255 0.00000 -0.00327 3.13576 D7 3.12581 -0.00436 -0.02362 0.00000 -0.02152 3.10429 D8 0.04752 0.01600 0.06721 0.00000 0.06888 0.11641 D9 0.00736 0.00142 0.01019 0.00000 0.01078 0.01813 D10 3.11943 -0.00793 -0.03265 0.00000 -0.03333 3.08610 D11 3.13501 -0.00191 -0.00824 0.00000 -0.00863 3.12637 D12 -0.03610 -0.01126 -0.05108 0.00000 -0.05274 -0.08885 D13 3.13265 -0.00321 -0.01157 0.00000 -0.01058 3.12207 D14 0.06156 0.01880 0.08707 0.00000 0.08813 0.14969 D15 -0.03837 -0.01251 -0.05427 0.00000 -0.05420 -0.09257 D16 -3.10946 0.00949 0.04437 0.00000 0.04450 -3.06495 Item Value Threshold Converged? Maximum Force 0.047054 0.000450 NO RMS Force 0.012745 0.000300 NO Maximum Displacement 0.214943 0.001800 NO RMS Displacement 0.056283 0.001200 NO Predicted change in Energy=-3.239783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005549 -0.094268 0.022237 2 1 0 0.005774 -0.102849 1.089119 3 6 0 1.196943 -0.038104 -0.566433 4 1 0 2.097742 -0.057581 0.008951 5 1 0 1.302552 0.018470 -1.633286 6 6 0 -1.213982 -0.005254 -0.637895 7 1 0 -2.134872 -0.091626 -0.107964 8 1 0 -1.244838 0.010901 -1.709933 9 1 0 1.986456 2.301856 -0.390387 10 6 0 1.013154 2.181110 0.034192 11 6 0 -0.079038 2.216217 -0.729823 12 1 0 0.967565 2.062132 1.100104 13 1 0 0.038808 2.352327 -1.790549 14 6 0 -1.363633 2.002057 -0.243674 15 1 0 -2.212094 2.056389 -0.885347 16 1 0 -1.538487 1.931252 0.814505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066917 0.000000 3 C 1.330078 2.040571 0.000000 4 H 2.092557 2.354812 1.069058 0.000000 5 H 2.106106 3.017920 1.073559 1.826213 0.000000 6 C 1.389587 2.116579 2.412208 3.374710 2.706346 7 H 2.144380 2.452652 3.363637 4.234366 3.762262 8 H 2.138911 3.067843 2.696718 3.759267 2.548554 9 H 3.136186 3.448862 2.475831 2.395580 2.688192 10 C 2.488525 2.710010 2.306392 2.487712 2.746133 11 C 2.431274 2.948527 2.595533 3.233314 2.748660 12 H 2.595638 2.369030 2.690902 2.638390 3.429314 13 H 3.045181 3.784372 2.924705 3.644869 2.658697 14 C 2.517926 2.842930 3.289831 4.035722 3.601970 15 H 3.219779 3.671481 4.013745 4.882963 4.131013 16 H 2.667296 2.568603 3.642517 4.222148 4.209741 6 7 8 9 10 6 C 0.000000 7 H 1.065986 0.000000 8 H 1.072604 1.835478 0.000000 9 H 3.953078 4.774293 4.175037 0.000000 10 C 3.192495 3.885307 3.584732 1.068721 0.000000 11 C 2.496294 3.152667 2.680135 2.094950 1.333354 12 H 3.471869 3.965252 4.122934 1.821311 1.073501 13 H 2.907969 3.678163 2.671426 2.399236 2.075655 14 C 2.051123 2.235338 2.475627 3.366676 2.399664 15 H 2.303874 2.285664 2.408225 4.234745 3.356089 16 H 2.442299 2.301882 3.185398 3.743573 2.679961 11 12 13 14 15 11 C 0.000000 12 H 2.113706 0.000000 13 H 1.075897 3.050030 0.000000 14 C 1.390105 2.691438 2.117157 0.000000 15 H 2.144682 3.748638 2.444081 1.065168 0.000000 16 H 2.143862 2.525667 3.074325 1.074863 1.832731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458557 -1.028874 -0.418492 2 1 0 -0.519267 -0.967772 -1.481927 3 6 0 -1.535985 -0.637780 0.256267 4 1 0 -2.425633 -0.334571 -0.253120 5 1 0 -1.560091 -0.620039 1.329409 6 6 0 0.759440 -1.372362 0.155487 7 1 0 1.574472 -1.710472 -0.442620 8 1 0 0.851828 -1.436297 1.222190 9 1 0 -1.545586 1.837986 0.241163 10 6 0 -0.686234 1.443963 -0.257259 11 6 0 0.399699 1.082907 0.427008 12 1 0 -0.738784 1.386032 -1.327907 13 1 0 0.389072 1.180200 1.498444 14 6 0 1.520427 0.506179 -0.159291 15 1 0 2.375270 0.248190 0.421455 16 1 0 1.605975 0.452545 -1.229401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771314 4.2893112 2.6296872 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8665499430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.563526547 A.U. after 15 cycles Convg = 0.1841D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003607787 -0.088303301 0.008838043 2 1 -0.005219693 -0.003450039 0.006641331 3 6 0.005846893 -0.005458187 0.004495815 4 1 0.002663474 -0.005968363 -0.000223548 5 1 0.000938405 -0.001905069 0.000096036 6 6 -0.007576413 0.048925608 0.016152828 7 1 -0.003709112 -0.022183601 -0.000708619 8 1 -0.002015620 -0.007779669 -0.000124285 9 1 0.002510458 0.006744200 0.000438515 10 6 0.008669070 0.011763804 -0.011036870 11 6 -0.000150527 0.090405905 -0.005914312 12 1 0.000085276 0.002638804 -0.000648909 13 1 -0.000689723 -0.000927509 0.000262455 14 6 0.002601355 -0.051088492 -0.016854279 15 1 -0.005725311 0.017910861 -0.000101350 16 1 -0.001836321 0.008675048 -0.001312853 ------------------------------------------------------------------- Cartesian Forces: Max 0.090405905 RMS 0.022044226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029494027 RMS 0.008032358 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.578 Quartic linear search produced a step of 1.00046. Iteration 1 RMS(Cart)= 0.05514504 RMS(Int)= 0.00287385 Iteration 2 RMS(Cart)= 0.00319171 RMS(Int)= 0.00130341 Iteration 3 RMS(Cart)= 0.00001263 RMS(Int)= 0.00130340 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130340 Iteration 1 RMS(Cart)= 0.00017686 RMS(Int)= 0.00014764 Iteration 2 RMS(Cart)= 0.00009039 RMS(Int)= 0.00016340 Iteration 3 RMS(Cart)= 0.00004732 RMS(Int)= 0.00018636 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00020481 Iteration 5 RMS(Cart)= 0.00001472 RMS(Int)= 0.00021815 Iteration 6 RMS(Cart)= 0.00000891 RMS(Int)= 0.00022753 Iteration 7 RMS(Cart)= 0.00000567 RMS(Int)= 0.00023407 Iteration 8 RMS(Cart)= 0.00000374 RMS(Int)= 0.00023860 Iteration 9 RMS(Cart)= 0.00000252 RMS(Int)= 0.00024175 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00024393 Iteration 11 RMS(Cart)= 0.00000119 RMS(Int)= 0.00024544 Iteration 12 RMS(Cart)= 0.00000082 RMS(Int)= 0.00024648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01618 -0.00152 -0.00973 0.00000 -0.01025 2.00593 R2 2.51348 0.00001 -0.06488 0.00000 -0.06524 2.44824 R3 2.62594 0.00484 0.00119 0.00000 0.00211 2.62805 R4 4.70263 0.01247 0.08990 0.00000 0.09068 4.79331 R5 4.59444 0.02949 0.22591 0.00000 0.22137 4.81581 R6 4.90504 -0.00443 -0.02282 0.00000 -0.02475 4.88030 R7 4.75819 0.00664 0.08077 0.00000 0.08011 4.83830 R8 5.04046 0.00180 0.01725 0.00000 0.01654 5.05700 R9 5.12118 0.02067 0.13562 0.00000 0.13687 5.25805 R10 2.02023 0.00000 -0.00371 0.00000 -0.00418 2.01604 R11 2.02873 -0.00010 -0.00044 0.00000 -0.00044 2.02829 R12 4.67864 0.00805 0.06497 0.00000 0.06506 4.74370 R13 4.35845 -0.00489 0.00000 0.00000 0.00000 4.35845 R14 4.90485 0.01843 0.12381 0.00000 0.12335 5.02820 R15 4.70109 0.00590 0.04979 0.00000 0.05098 4.75207 R16 2.01442 0.00097 -0.00712 0.00000 -0.00757 2.00685 R17 2.02693 0.00327 -0.00129 0.00000 -0.00071 2.02622 R18 4.71731 0.00963 0.10157 0.00000 0.10054 4.81786 R19 3.87606 -0.01298 0.00000 0.00000 0.00000 3.87606 R20 4.35369 0.00968 0.10011 0.00000 0.10057 4.45426 R21 4.61528 -0.01090 -0.03231 0.00000 -0.03303 4.58224 R22 4.22418 0.00911 0.09741 0.00000 0.09841 4.32259 R23 5.06472 0.00588 0.04522 0.00000 0.04502 5.10974 R24 4.67826 -0.00925 -0.02338 0.00000 -0.02428 4.65398 R25 2.01959 -0.00010 -0.00394 0.00000 -0.00397 2.01562 R26 2.51967 -0.00030 -0.06106 0.00000 -0.05985 2.45983 R27 2.02862 0.00041 -0.00031 0.00000 0.00017 2.02879 R28 2.03315 -0.00045 0.00037 0.00000 0.00037 2.03352 R29 2.62692 0.00427 0.00229 0.00000 0.00369 2.63061 R30 2.01287 0.00113 -0.00797 0.00000 -0.00820 2.00468 R31 2.03120 0.00388 0.00121 0.00000 0.00182 2.03301 A1 2.02943 -0.00383 -0.01666 0.00000 -0.01826 2.01117 A2 2.06660 0.00050 0.00547 0.00000 0.00463 2.07123 A3 2.18115 0.00219 0.00620 0.00000 0.00419 2.18534 A4 2.11271 -0.00043 -0.00397 0.00000 -0.00416 2.10855 A5 2.12959 0.00113 0.00914 0.00000 0.00923 2.13881 A6 2.04084 -0.00072 -0.00521 0.00000 -0.00513 2.03571 A7 2.11392 -0.00016 -0.00382 0.00000 -0.00605 2.10787 A8 2.09557 -0.00308 -0.01166 0.00000 -0.01415 2.08142 A9 2.06375 0.00050 0.00719 0.00000 0.00476 2.06852 A10 2.11225 -0.00149 -0.00421 0.00000 -0.00484 2.10740 A11 2.03272 -0.00137 -0.01040 0.00000 -0.01104 2.02168 A12 2.13777 0.00274 0.01424 0.00000 0.01517 2.15294 A13 2.06978 0.00039 0.00752 0.00000 0.00734 2.07711 A14 2.15617 0.00025 -0.00817 0.00000 -0.00962 2.14655 A15 2.05499 -0.00107 -0.00122 0.00000 -0.00138 2.05361 A16 2.11479 -0.00091 -0.00365 0.00000 -0.00652 2.10827 A17 2.09991 -0.00198 -0.00918 0.00000 -0.01177 2.08814 A18 2.05652 -0.00029 0.00291 0.00000 -0.00014 2.05638 D1 0.05864 0.00626 0.03428 0.00000 0.03397 0.09260 D2 -3.09391 0.00404 0.02768 0.00000 0.02830 -3.06562 D3 3.08033 -0.00511 -0.03596 0.00000 -0.03751 3.04282 D4 -0.07222 -0.00733 -0.04256 0.00000 -0.04318 -0.11541 D5 -0.15955 -0.01776 -0.09372 0.00000 -0.09418 -0.25373 D6 3.13576 0.00317 -0.00327 0.00000 -0.00421 3.13155 D7 3.10429 -0.00590 -0.02153 0.00000 -0.01903 3.08526 D8 0.11641 0.01503 0.06891 0.00000 0.07095 0.18735 D9 0.01813 0.00272 0.01078 0.00000 0.01154 0.02967 D10 3.08610 -0.00427 -0.03335 0.00000 -0.03428 3.05182 D11 3.12637 -0.00190 -0.00864 0.00000 -0.00922 3.11715 D12 -0.08885 -0.00889 -0.05277 0.00000 -0.05504 -0.14389 D13 3.12207 -0.00459 -0.01059 0.00000 -0.00928 3.11279 D14 0.14969 0.01770 0.08817 0.00000 0.08954 0.23922 D15 -0.09257 -0.01147 -0.05423 0.00000 -0.05416 -0.14673 D16 -3.06495 0.01082 0.04452 0.00000 0.04465 -3.02030 Item Value Threshold Converged? Maximum Force 0.030799 0.000450 NO RMS Force 0.007561 0.000300 NO Maximum Displacement 0.213273 0.001800 NO RMS Displacement 0.057403 0.001200 NO Predicted change in Energy=-1.868770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007916 -0.148461 0.034866 2 1 0 0.007668 -0.162712 1.096264 3 6 0 1.177041 -0.057912 -0.515960 4 1 0 2.063910 -0.087717 0.076265 5 1 0 1.309814 0.034615 -1.577017 6 6 0 -1.205113 -0.009123 -0.630874 7 1 0 -2.125047 -0.147517 -0.118651 8 1 0 -1.214745 0.015779 -1.702770 9 1 0 1.960329 2.326187 -0.453243 10 6 0 0.996118 2.187015 -0.018957 11 6 0 -0.080155 2.275880 -0.745677 12 1 0 0.980183 2.021891 1.041739 13 1 0 0.016593 2.465186 -1.800557 14 6 0 -1.352589 2.001367 -0.252347 15 1 0 -2.209164 2.110132 -0.868633 16 1 0 -1.505158 1.918418 0.809370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061493 0.000000 3 C 1.295555 1.994413 0.000000 4 H 2.057308 2.296553 1.066844 0.000000 5 H 2.080054 2.980093 1.073327 1.821254 0.000000 6 C 1.390706 2.115994 2.385423 3.345554 2.687370 7 H 2.138481 2.454531 3.327111 4.193916 3.736078 8 H 2.131022 3.059533 2.671065 3.731656 2.527760 9 H 3.189679 3.522567 2.510259 2.473467 2.633883 10 C 2.536512 2.782440 2.306392 2.514688 2.675590 11 C 2.548418 3.057317 2.660807 3.295329 2.765214 12 H 2.582542 2.391913 2.605909 2.560674 3.303908 13 H 3.193745 3.911202 3.059878 3.772437 2.762258 14 C 2.560318 2.890032 3.272484 4.018050 3.565285 15 H 3.291352 3.733762 4.036233 4.897197 4.146419 16 H 2.676049 2.588832 3.585606 4.159359 4.143383 6 7 8 9 10 6 C 0.000000 7 H 1.061981 0.000000 8 H 1.072228 1.834325 0.000000 9 H 3.937670 4.787636 4.120728 0.000000 10 C 3.169051 3.898930 3.526671 1.066619 0.000000 11 C 2.549500 3.232275 2.703956 2.061946 1.301684 12 H 3.420259 3.961729 4.046545 1.813354 1.073590 13 H 2.997154 3.773811 2.743237 2.369111 2.052060 14 C 2.051123 2.287416 2.462781 3.334860 2.367565 15 H 2.357093 2.380447 2.463933 4.195700 3.316880 16 H 2.424819 2.348100 3.164683 3.710804 2.648519 11 12 13 14 15 11 C 0.000000 12 H 2.093724 0.000000 13 H 1.076090 3.033754 0.000000 14 C 1.392057 2.667753 2.118194 0.000000 15 H 2.138989 3.718769 2.438963 1.060830 0.000000 16 H 2.139295 2.498323 3.070244 1.075825 1.829774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898454 -0.791865 -0.379028 2 1 0 -0.966526 -0.750248 -1.437518 3 6 0 -1.654939 0.046238 0.256406 4 1 0 -2.351951 0.659923 -0.268686 5 1 0 -1.629463 0.152234 1.324182 6 6 0 0.114504 -1.552372 0.195088 7 1 0 0.659387 -2.256861 -0.383360 8 1 0 0.197628 -1.593504 1.263298 9 1 0 -0.593117 2.320847 0.246944 10 6 0 -0.012324 1.581694 -0.257047 11 6 0 0.870103 0.874925 0.388076 12 1 0 -0.172372 1.502690 -1.315696 13 1 0 0.987727 1.027070 1.446842 14 6 0 1.578683 -0.170587 -0.197279 15 1 0 2.309141 -0.707247 0.353888 16 1 0 1.574108 -0.283108 -1.267194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6660561 4.1714086 2.5955237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8700352746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.581855483 A.U. after 14 cycles Convg = 0.4744D-08 -V/T = 1.9989 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030724707 -0.064574053 0.025632430 2 1 -0.008525600 -0.006152031 0.012166057 3 6 0.046415209 0.000275052 -0.020599575 4 1 0.005630473 -0.004858050 -0.000229168 5 1 0.001368081 -0.003748939 -0.000416850 6 6 -0.011072106 0.057260106 0.010737477 7 1 -0.006929934 -0.019117047 -0.000507688 8 1 -0.002997880 -0.008666565 -0.000960511 9 1 0.005617058 0.006068031 0.000750204 10 6 0.043869332 0.007816979 0.014283669 11 6 -0.027788457 0.066921801 -0.026385893 12 1 -0.000797950 0.004155987 -0.000650984 13 1 -0.000981577 -0.000435152 -0.000148384 14 6 -0.001479724 -0.058867397 -0.010939490 15 1 -0.009038122 0.014640996 -0.001178069 16 1 -0.002564095 0.009280282 -0.001553227 ------------------------------------------------------------------- Cartesian Forces: Max 0.066921801 RMS 0.022775994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051115352 RMS 0.011105391 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00864 0.01248 0.01511 0.01608 0.01821 Eigenvalues --- 0.01916 0.02287 0.02447 0.02574 0.03000 Eigenvalues --- 0.03849 0.04013 0.04641 0.06079 0.08501 Eigenvalues --- 0.10146 0.10544 0.11485 0.11710 0.11872 Eigenvalues --- 0.12278 0.12346 0.14378 0.15119 0.17511 Eigenvalues --- 0.17864 0.29460 0.35809 0.36243 0.37129 Eigenvalues --- 0.37600 0.38128 0.39005 0.39318 0.39490 Eigenvalues --- 0.39900 0.40707 0.42740 0.45290 0.65003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.28235987D-02. Quartic linear search produced a step of 0.75845. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06349547 RMS(Int)= 0.01634382 Iteration 2 RMS(Cart)= 0.02065334 RMS(Int)= 0.00193777 Iteration 3 RMS(Cart)= 0.00032224 RMS(Int)= 0.00192435 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00192435 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192435 Iteration 1 RMS(Cart)= 0.00026955 RMS(Int)= 0.00016974 Iteration 2 RMS(Cart)= 0.00013552 RMS(Int)= 0.00018849 Iteration 3 RMS(Cart)= 0.00006905 RMS(Int)= 0.00021352 Iteration 4 RMS(Cart)= 0.00003594 RMS(Int)= 0.00023215 Iteration 5 RMS(Cart)= 0.00001932 RMS(Int)= 0.00024487 Iteration 6 RMS(Cart)= 0.00001085 RMS(Int)= 0.00025343 Iteration 7 RMS(Cart)= 0.00000641 RMS(Int)= 0.00025920 Iteration 8 RMS(Cart)= 0.00000397 RMS(Int)= 0.00026311 Iteration 9 RMS(Cart)= 0.00000255 RMS(Int)= 0.00026578 Iteration 10 RMS(Cart)= 0.00000169 RMS(Int)= 0.00026760 Iteration 11 RMS(Cart)= 0.00000114 RMS(Int)= 0.00026884 Iteration 12 RMS(Cart)= 0.00000077 RMS(Int)= 0.00026970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00593 0.00594 -0.00777 0.01423 0.00594 2.01187 R2 2.44824 0.05112 -0.04948 0.11674 0.06636 2.51460 R3 2.62805 0.01496 0.00160 0.00221 0.00273 2.63079 R4 4.79331 0.01283 0.06878 0.10526 0.17615 4.96946 R5 4.81581 0.01481 0.16790 0.16761 0.33319 5.14900 R6 4.88030 0.00139 -0.01877 0.01446 -0.00434 4.87596 R7 4.83830 0.00265 0.06076 0.05308 0.11460 4.95290 R8 5.05700 0.00321 0.01254 0.02502 0.03920 5.09620 R9 5.25805 0.01532 0.10381 0.18120 0.28615 5.54419 R10 2.01604 0.00396 -0.00317 0.00681 0.00365 2.01969 R11 2.02829 0.00026 -0.00033 -0.00079 -0.00113 2.02717 R12 4.74370 0.00296 0.04934 0.08183 0.13005 4.87375 R13 4.35845 -0.00228 0.00000 0.00000 0.00000 4.35845 R14 5.02820 0.01887 0.09355 0.11258 0.20813 5.23632 R15 4.75207 0.00182 0.03866 0.06530 0.10394 4.85601 R16 2.00685 0.00585 -0.00574 0.01100 0.00650 2.01335 R17 2.02622 0.00381 -0.00054 -0.00038 -0.00115 2.02507 R18 4.81786 0.00546 0.07626 0.07370 0.14987 4.96773 R19 3.87606 -0.01880 0.00000 0.00000 0.00000 3.87606 R20 4.45426 0.00520 0.07628 0.08572 0.16000 4.61426 R21 4.58224 -0.01058 -0.02505 0.00478 -0.02191 4.56033 R22 4.32259 0.00541 0.07464 0.10827 0.18050 4.50309 R23 5.10974 0.00710 0.03414 0.05343 0.09018 5.19991 R24 4.65398 -0.00952 -0.01841 0.00264 -0.01679 4.63720 R25 2.01562 0.00439 -0.00301 0.00733 0.00483 2.02044 R26 2.45983 0.04319 -0.04539 0.10227 0.05641 2.51623 R27 2.02879 -0.00162 0.00013 -0.00387 -0.00374 2.02505 R28 2.03352 -0.00002 0.00028 0.00017 0.00044 2.03396 R29 2.63061 0.01519 0.00280 0.00362 0.00523 2.63583 R30 2.00468 0.00691 -0.00622 0.01320 0.00809 2.01277 R31 2.03301 0.00287 0.00138 -0.00461 -0.00279 2.03022 A1 2.01117 0.00512 -0.01385 0.02322 0.00828 2.01944 A2 2.07123 -0.00161 0.00351 -0.00106 0.00160 2.07283 A3 2.18534 -0.00436 0.00318 -0.02651 -0.02584 2.15951 A4 2.10855 0.00269 -0.00316 0.01272 0.00905 2.11760 A5 2.13881 -0.00017 0.00700 -0.01349 -0.00701 2.13181 A6 2.03571 -0.00260 -0.00389 0.00000 -0.00441 2.03130 A7 2.10787 0.00032 -0.00459 -0.00376 -0.01316 2.09471 A8 2.08142 -0.00399 -0.01073 -0.00226 -0.01875 2.06267 A9 2.06852 -0.00074 0.00361 -0.01424 -0.01500 2.05352 A10 2.10740 0.00360 -0.00367 0.01878 0.01416 2.12156 A11 2.02168 -0.00060 -0.00837 0.00372 -0.00533 2.01635 A12 2.15294 -0.00321 0.01150 -0.02494 -0.01408 2.13885 A13 2.07711 0.00113 0.00556 -0.00116 0.00450 2.08162 A14 2.14655 -0.00082 -0.00730 -0.01309 -0.02250 2.12405 A15 2.05361 -0.00059 -0.00105 0.01191 0.01089 2.06450 A16 2.10827 0.00004 -0.00494 0.00306 -0.00725 2.10103 A17 2.08814 -0.00392 -0.00893 -0.01252 -0.02754 2.06060 A18 2.05638 -0.00117 -0.00010 -0.01252 -0.01765 2.03873 D1 0.09260 0.00556 0.02576 0.03677 0.06199 0.15459 D2 -3.06562 -0.00060 0.02146 -0.02066 0.00028 -3.06534 D3 3.04282 0.00026 -0.02845 0.01057 -0.01734 3.02548 D4 -0.11541 -0.00590 -0.03275 -0.04687 -0.07906 -0.19446 D5 -0.25373 -0.01419 -0.07143 -0.05242 -0.12453 -0.37826 D6 3.13155 0.00670 -0.00319 0.04516 0.04017 -3.11147 D7 3.08526 -0.00937 -0.01443 -0.02768 -0.04347 3.04178 D8 0.18735 0.01152 0.05381 0.06991 0.12123 0.30858 D9 0.02967 0.00406 0.00875 0.03696 0.04593 0.07560 D10 3.05182 0.00124 -0.02600 0.01427 -0.01030 3.04152 D11 3.11715 -0.00095 -0.00700 -0.01939 -0.02697 3.09018 D12 -0.14389 -0.00377 -0.04174 -0.04207 -0.08321 -0.22709 D13 3.11279 -0.00707 -0.00704 -0.01095 -0.01906 3.09373 D14 0.23922 0.01488 0.06791 0.08597 0.15226 0.39148 D15 -0.14673 -0.00974 -0.04108 -0.03416 -0.07515 -0.22188 D16 -3.02030 0.01221 0.03387 0.06276 0.09617 -2.92413 Item Value Threshold Converged? Maximum Force 0.050538 0.000450 NO RMS Force 0.010432 0.000300 NO Maximum Displacement 0.305110 0.001800 NO RMS Displacement 0.076590 0.001200 NO Predicted change in Energy=-2.889202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014471 -0.223366 0.078269 2 1 0 -0.035303 -0.263544 1.141945 3 6 0 1.188521 -0.072688 -0.470176 4 1 0 2.079121 -0.138031 0.117054 5 1 0 1.322528 0.049243 -1.527497 6 6 0 -1.208165 -0.017391 -0.607848 7 1 0 -2.138059 -0.242500 -0.139081 8 1 0 -1.180835 -0.006664 -1.679068 9 1 0 1.978301 2.382389 -0.492279 10 6 0 1.013302 2.192471 -0.072945 11 6 0 -0.100415 2.360164 -0.783222 12 1 0 1.000635 1.972480 0.975765 13 1 0 -0.026046 2.626643 -1.823382 14 6 0 -1.351262 2.002354 -0.280347 15 1 0 -2.232999 2.185733 -0.849010 16 1 0 -1.467254 1.935737 0.785640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064638 0.000000 3 C 1.330670 2.033004 0.000000 4 H 2.095689 2.353071 1.068774 0.000000 5 H 2.107217 3.011222 1.072731 1.819905 0.000000 6 C 1.392152 2.120842 2.401273 3.368424 2.693436 7 H 2.134768 2.462326 3.347326 4.226242 3.740117 8 H 2.120282 3.055542 2.660756 3.724328 2.508570 9 H 3.329658 3.704895 2.579079 2.594989 2.635391 10 C 2.629725 2.933861 2.306392 2.569690 2.608595 11 C 2.724735 3.254896 2.770942 3.435382 2.814083 12 H 2.580247 2.469936 2.511724 2.520866 3.173133 13 H 3.426218 4.140825 3.254648 3.980006 2.923900 14 C 2.620963 2.981435 3.285169 4.062844 3.538245 15 H 3.403744 3.846131 4.117132 4.992748 4.203178 16 H 2.696790 2.648447 3.558649 4.162246 4.085626 6 7 8 9 10 6 C 0.000000 7 H 1.065420 0.000000 8 H 1.071622 1.828512 0.000000 9 H 3.990722 4.894814 4.134752 0.000000 10 C 3.178761 3.983031 3.497150 1.069173 0.000000 11 C 2.628807 3.367606 2.751676 2.099095 1.331533 12 H 3.368413 4.000052 3.965344 1.810803 1.071610 13 H 3.140994 3.940743 2.879005 2.418450 2.081533 14 C 2.051122 2.382934 2.453898 3.357876 2.381245 15 H 2.441761 2.531665 2.569562 4.230954 3.337783 16 H 2.413222 2.459635 3.151149 3.701948 2.637468 11 12 13 14 15 11 C 0.000000 12 H 2.111077 0.000000 13 H 1.076325 3.052414 0.000000 14 C 1.394823 2.666483 2.127650 0.000000 15 H 2.140717 3.719095 2.452436 1.065112 0.000000 16 H 2.123609 2.475475 3.059645 1.074347 1.822345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.210998 0.450889 0.351505 2 1 0 -1.328230 0.441998 1.409631 3 6 0 -1.522588 -0.681922 -0.273263 4 1 0 -1.997249 -1.488664 0.242628 5 1 0 -1.378192 -0.810094 -1.328475 6 6 0 -0.475801 1.478791 -0.232440 7 1 0 -0.337328 2.397679 0.288704 8 1 0 -0.387341 1.494324 -1.300291 9 1 0 0.383295 -2.418285 -0.207685 10 6 0 0.572292 -1.480044 0.268881 11 6 0 1.241896 -0.507909 -0.347207 12 1 0 0.289733 -1.421052 1.300883 13 1 0 1.540578 -0.642635 -1.372445 14 6 0 1.388955 0.756319 0.223434 15 1 0 1.965563 1.505209 -0.267639 16 1 0 1.286639 0.844785 1.289232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309100 3.9585773 2.4909375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6272250936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.608467991 A.U. after 14 cycles Convg = 0.7583D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006382229 -0.033015680 0.007610944 2 1 -0.006264747 -0.007924691 0.009099028 3 6 0.009716166 0.003025236 -0.005231697 4 1 0.003245247 -0.003596395 0.000511062 5 1 0.000323834 -0.004853126 -0.000363897 6 6 -0.011738362 0.050920963 0.005177264 7 1 -0.005222991 -0.010456607 -0.001213546 8 1 -0.003483485 -0.007201544 -0.001840259 9 1 0.002961252 0.004747469 -0.000134256 10 6 0.017047285 0.004580276 -0.000297890 11 6 0.001513060 0.035541481 -0.009202555 12 1 -0.001125222 0.005762818 0.000473294 13 1 -0.000067086 -0.000407612 0.000455014 14 6 -0.003252238 -0.051467863 -0.004347864 15 1 -0.006108594 0.007592713 -0.000479303 16 1 -0.003926348 0.006752561 -0.000215338 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467863 RMS 0.013752213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016940527 RMS 0.005897063 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.21D-01 RLast= 7.09D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.889 Quartic linear search produced a step of 0.85911. Iteration 1 RMS(Cart)= 0.05976507 RMS(Int)= 0.01009136 Iteration 2 RMS(Cart)= 0.01276079 RMS(Int)= 0.00276350 Iteration 3 RMS(Cart)= 0.00020901 RMS(Int)= 0.00276178 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00276178 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00276178 Iteration 1 RMS(Cart)= 0.00052777 RMS(Int)= 0.00027652 Iteration 2 RMS(Cart)= 0.00026200 RMS(Int)= 0.00030811 Iteration 3 RMS(Cart)= 0.00013093 RMS(Int)= 0.00034646 Iteration 4 RMS(Cart)= 0.00006612 RMS(Int)= 0.00037227 Iteration 5 RMS(Cart)= 0.00003395 RMS(Int)= 0.00038832 Iteration 6 RMS(Cart)= 0.00001788 RMS(Int)= 0.00039826 Iteration 7 RMS(Cart)= 0.00000977 RMS(Int)= 0.00040451 Iteration 8 RMS(Cart)= 0.00000558 RMS(Int)= 0.00040851 Iteration 9 RMS(Cart)= 0.00000334 RMS(Int)= 0.00041111 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00041282 Iteration 11 RMS(Cart)= 0.00000135 RMS(Int)= 0.00041396 Iteration 12 RMS(Cart)= 0.00000089 RMS(Int)= 0.00041473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01187 0.00457 0.00511 0.00000 0.00430 2.01617 R2 2.51460 0.01294 0.05701 0.00000 0.05532 2.56993 R3 2.63079 0.01694 0.00235 0.00000 0.00040 2.63118 R4 4.96946 0.00490 0.15133 0.00000 0.15421 5.12367 R5 5.14900 0.00619 0.28625 0.00000 0.28410 5.43310 R6 4.87596 0.00170 -0.00373 0.00000 -0.00278 4.87318 R7 4.95290 0.00035 0.09846 0.00000 0.09978 5.05268 R8 5.09620 0.00495 0.03367 0.00000 0.03662 5.13281 R9 5.54419 0.01092 0.24583 0.00000 0.24749 5.79169 R10 2.01969 0.00205 0.00313 0.00000 0.00338 2.02307 R11 2.02717 -0.00015 -0.00097 0.00000 -0.00097 2.02620 R12 4.87375 0.00398 0.11173 0.00000 0.10987 4.98362 R13 4.35845 -0.00111 0.00000 0.00000 0.00000 4.35845 R14 5.23632 0.00542 0.17880 0.00000 0.18235 5.41867 R15 4.85601 0.00262 0.08930 0.00000 0.08878 4.94479 R16 2.01335 0.00640 0.00558 0.00000 0.00811 2.02146 R17 2.02507 0.00323 -0.00098 0.00000 -0.00161 2.02346 R18 4.96773 0.00151 0.12875 0.00000 0.12861 5.09633 R19 3.87606 -0.01694 0.00000 0.00000 0.00000 3.87606 R20 4.61426 -0.00160 0.13746 0.00000 0.13423 4.74849 R21 4.56033 -0.00639 -0.01883 0.00000 -0.02127 4.53906 R22 4.50309 -0.00032 0.15507 0.00000 0.15064 4.65374 R23 5.19991 0.00614 0.07747 0.00000 0.08208 5.28199 R24 4.63720 -0.00610 -0.01442 0.00000 -0.01562 4.62158 R25 2.02044 0.00178 0.00415 0.00000 0.00506 2.02551 R26 2.51623 0.01332 0.04846 0.00000 0.04678 2.56301 R27 2.02505 -0.00098 -0.00321 0.00000 -0.00329 2.02176 R28 2.03396 -0.00055 0.00038 0.00000 0.00038 2.03434 R29 2.63583 0.01643 0.00449 0.00000 0.00197 2.63780 R30 2.01277 0.00751 0.00695 0.00000 0.00890 2.02167 R31 2.03022 0.00188 -0.00240 0.00000 -0.00181 2.02841 A1 2.01944 0.00334 0.00711 0.00000 0.00580 2.02524 A2 2.07283 -0.00206 0.00137 0.00000 0.00018 2.07301 A3 2.15951 -0.00165 -0.02220 0.00000 -0.02392 2.13559 A4 2.11760 0.00089 0.00777 0.00000 0.00690 2.12449 A5 2.13181 -0.00064 -0.00602 0.00000 -0.00682 2.12499 A6 2.03130 -0.00058 -0.00379 0.00000 -0.00459 2.02672 A7 2.09471 -0.00085 -0.01131 0.00000 -0.01827 2.07644 A8 2.06267 -0.00252 -0.01611 0.00000 -0.02324 2.03943 A9 2.05352 -0.00185 -0.01288 0.00000 -0.01849 2.03503 A10 2.12156 0.00167 0.01216 0.00000 0.01067 2.13223 A11 2.01635 0.00084 -0.00458 0.00000 -0.00521 2.01114 A12 2.13885 -0.00296 -0.01210 0.00000 -0.01342 2.12543 A13 2.08162 0.00029 0.00387 0.00000 0.00392 2.08554 A14 2.12405 -0.00046 -0.01933 0.00000 -0.02120 2.10285 A15 2.06450 -0.00009 0.00935 0.00000 0.00928 2.07378 A16 2.10103 -0.00191 -0.00623 0.00000 -0.01353 2.08749 A17 2.06060 -0.00220 -0.02366 0.00000 -0.03150 2.02910 A18 2.03873 -0.00142 -0.01516 0.00000 -0.02168 2.01705 D1 0.15459 0.00196 0.05326 0.00000 0.05259 0.20718 D2 -3.06534 -0.00325 0.00024 0.00000 -0.00074 -3.06608 D3 3.02548 0.00013 -0.01490 0.00000 -0.01353 3.01194 D4 -0.19446 -0.00508 -0.06792 0.00000 -0.06686 -0.26132 D5 -0.37826 -0.00914 -0.10699 0.00000 -0.10756 -0.48582 D6 -3.11147 0.00536 0.03451 0.00000 0.03142 -3.08005 D7 3.04178 -0.00804 -0.03735 0.00000 -0.04038 3.00140 D8 0.30858 0.00646 0.10415 0.00000 0.09859 0.40717 D9 0.07560 0.00160 0.03946 0.00000 0.03944 0.11505 D10 3.04152 -0.00015 -0.00885 0.00000 -0.00625 3.03526 D11 3.09018 -0.00272 -0.02317 0.00000 -0.02368 3.06650 D12 -0.22709 -0.00448 -0.07149 0.00000 -0.06937 -0.29647 D13 3.09373 -0.00623 -0.01637 0.00000 -0.01808 3.07565 D14 0.39148 0.00799 0.13080 0.00000 0.12738 0.51886 D15 -0.22188 -0.00794 -0.06456 0.00000 -0.06396 -0.28584 D16 -2.92413 0.00629 0.08262 0.00000 0.08150 -2.84264 Item Value Threshold Converged? Maximum Force 0.012540 0.000450 NO RMS Force 0.004596 0.000300 NO Maximum Displacement 0.267949 0.001800 NO RMS Displacement 0.067762 0.001200 NO Predicted change in Energy=-7.879127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035330 -0.287695 0.113646 2 1 0 -0.075589 -0.349546 1.178002 3 6 0 1.196193 -0.084791 -0.426386 4 1 0 2.089034 -0.178550 0.156840 5 1 0 1.333503 0.059794 -1.479901 6 6 0 -1.209119 -0.023838 -0.587261 7 1 0 -2.144378 -0.323000 -0.162912 8 1 0 -1.145048 -0.026004 -1.656108 9 1 0 1.991034 2.427609 -0.531277 10 6 0 1.026092 2.195668 -0.126357 11 6 0 -0.120385 2.433336 -0.810914 12 1 0 1.018626 1.927307 0.909281 13 1 0 -0.067845 2.768436 -1.832608 14 6 0 -1.348649 2.003141 -0.306203 15 1 0 -2.249891 2.250707 -0.826776 16 1 0 -1.430648 1.950455 0.762752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066912 0.000000 3 C 1.359947 2.064361 0.000000 4 H 2.127604 2.399500 1.070564 0.000000 5 H 2.129283 3.036042 1.072219 1.818394 0.000000 6 C 1.392362 2.123001 2.411457 3.384588 2.696058 7 H 2.127396 2.465491 3.359401 4.247927 3.738536 8 H 2.105228 3.046409 2.645201 3.710706 2.486288 9 H 3.448906 3.860720 2.637219 2.697253 2.634157 10 C 2.711330 3.064828 2.306392 2.616669 2.547261 11 C 2.875075 3.420853 2.867439 3.555282 2.862698 12 H 2.578778 2.540389 2.421585 2.479229 3.048761 13 H 3.623382 4.334241 3.422887 4.158697 3.070003 14 C 2.673763 3.059197 3.293953 4.097786 3.513987 15 H 3.497450 3.938026 4.182148 5.069029 4.250575 16 H 2.716167 2.701597 3.529386 4.157878 4.030462 6 7 8 9 10 6 C 0.000000 7 H 1.069710 0.000000 8 H 1.070768 1.821126 0.000000 9 H 4.031589 4.980278 4.137690 0.000000 10 C 3.183521 4.049309 3.462631 1.071853 0.000000 11 C 2.696863 3.480495 2.795111 2.129864 1.356287 12 H 3.318050 4.027167 3.883058 1.808614 1.069869 13 H 3.263463 4.081280 3.000069 2.459392 2.106194 14 C 2.051123 2.462651 2.445635 3.374065 2.389311 15 H 2.512793 2.660041 2.663059 4.254886 3.350475 16 H 2.401966 2.556337 3.136693 3.689186 2.624160 11 12 13 14 15 11 C 0.000000 12 H 2.124261 0.000000 13 H 1.076527 3.066900 0.000000 14 C 1.395863 2.662170 2.134490 0.000000 15 H 2.137381 3.715062 2.457858 1.069823 0.000000 16 H 2.103898 2.453763 3.043389 1.073389 1.813259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.339002 0.298705 0.327369 2 1 0 -1.511976 0.309925 1.380105 3 6 0 -1.407424 -0.918186 -0.275912 4 1 0 -1.801539 -1.775706 0.229499 5 1 0 -1.182193 -1.045603 -1.316436 6 6 0 -0.693981 1.385243 -0.257487 7 1 0 -0.782554 2.348089 0.200072 8 1 0 -0.588064 1.368646 -1.322875 9 1 0 0.799608 -2.358712 -0.181979 10 6 0 0.785507 -1.384717 0.265239 11 6 0 1.396322 -0.318033 -0.308001 12 1 0 0.409531 -1.347909 1.266192 13 1 0 1.822631 -0.416846 -1.291569 14 6 0 1.250433 0.958753 0.236947 15 1 0 1.786680 1.780090 -0.190096 16 1 0 1.096737 1.007442 1.298159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319425 3.7815434 2.4031128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1555482458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616634897 A.U. after 15 cycles Convg = 0.2489D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034161273 -0.008288526 -0.002128155 2 1 -0.004448703 -0.009107933 0.006868735 3 6 -0.014677595 -0.000285192 0.002636623 4 1 0.001218477 -0.002385555 0.001097795 5 1 -0.000438032 -0.006105323 -0.000508656 6 6 -0.014399223 0.042917899 -0.001975650 7 1 -0.003885312 -0.002831287 -0.001483329 8 1 -0.004184050 -0.005581585 -0.003131095 9 1 0.000491803 0.003349497 -0.000860885 10 6 -0.001285660 0.008007096 -0.006727851 11 6 0.025036617 0.010806214 -0.000961335 12 1 -0.001284337 0.007774145 0.001549069 13 1 0.000730096 -0.000813283 0.000815860 14 6 -0.008052395 -0.043138515 0.004180535 15 1 -0.003645652 0.001420411 -0.000360834 16 1 -0.005337307 0.004261938 0.000989174 ------------------------------------------------------------------- Cartesian Forces: Max 0.043138515 RMS 0.011846332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021400037 RMS 0.005603809 Search for a local minimum. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.00896 0.01129 0.01493 0.01556 0.01807 Eigenvalues --- 0.01903 0.02215 0.02434 0.02613 0.03192 Eigenvalues --- 0.03574 0.03969 0.04847 0.05858 0.06612 Eigenvalues --- 0.09361 0.09808 0.10569 0.10997 0.11162 Eigenvalues --- 0.11781 0.12230 0.14070 0.14864 0.17012 Eigenvalues --- 0.17294 0.31196 0.35267 0.35777 0.36277 Eigenvalues --- 0.37211 0.37661 0.38488 0.39051 0.39314 Eigenvalues --- 0.39884 0.41011 0.42314 0.45067 0.63244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10758488D-02. Quartic linear search produced a step of 0.12483. Iteration 1 RMS(Cart)= 0.05032299 RMS(Int)= 0.00646224 Iteration 2 RMS(Cart)= 0.00968755 RMS(Int)= 0.00079283 Iteration 3 RMS(Cart)= 0.00005065 RMS(Int)= 0.00079134 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079134 Iteration 1 RMS(Cart)= 0.00014485 RMS(Int)= 0.00008175 Iteration 2 RMS(Cart)= 0.00007213 RMS(Int)= 0.00009092 Iteration 3 RMS(Cart)= 0.00003627 RMS(Int)= 0.00010265 Iteration 4 RMS(Cart)= 0.00001852 RMS(Int)= 0.00011099 Iteration 5 RMS(Cart)= 0.00000968 RMS(Int)= 0.00011646 Iteration 6 RMS(Cart)= 0.00000524 RMS(Int)= 0.00012002 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00012234 Iteration 8 RMS(Cart)= 0.00000176 RMS(Int)= 0.00012388 Iteration 9 RMS(Cart)= 0.00000109 RMS(Int)= 0.00012491 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00012560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01617 0.00454 0.00054 0.01666 0.01740 2.03357 R2 2.56993 -0.01266 0.00691 -0.03941 -0.03274 2.53719 R3 2.63118 0.02140 0.00005 0.07963 0.07994 2.71113 R4 5.12367 -0.00083 0.01925 0.07513 0.09365 5.21732 R5 5.43310 -0.00126 0.03547 0.02018 0.05521 5.48832 R6 4.87318 0.00338 -0.00035 0.22957 0.23051 5.10370 R7 5.05268 -0.00107 0.01246 0.05781 0.07014 5.12282 R8 5.13281 0.00697 0.00457 0.16489 0.16909 5.30191 R9 5.79169 0.00618 0.03090 0.21731 0.24783 6.03952 R10 2.02307 0.00015 0.00042 0.00536 0.00541 2.02848 R11 2.02620 -0.00038 -0.00012 -0.00098 -0.00110 2.02510 R12 4.98362 0.00454 0.01372 0.00392 0.01782 5.00144 R13 4.35845 0.00366 0.00000 0.00000 0.00000 4.35845 R14 5.41867 -0.00483 0.02276 -0.05894 -0.03566 5.38302 R15 4.94479 0.00350 0.01108 0.01346 0.02532 4.97011 R16 2.02146 0.00635 0.00101 0.00670 0.00794 2.02940 R17 2.02346 0.00306 -0.00020 0.01147 0.01143 2.03489 R18 5.09633 -0.00063 0.01605 0.02763 0.04421 5.14054 R19 3.87606 -0.01486 0.00000 0.00000 0.00000 3.87606 R20 4.74849 -0.00685 0.01676 0.03444 0.05112 4.79961 R21 4.53906 -0.00279 -0.00266 0.06550 0.06216 4.60122 R22 4.65374 -0.00483 0.01881 0.11794 0.13639 4.79012 R23 5.28199 0.00533 0.01025 0.09068 0.10074 5.38274 R24 4.62158 -0.00301 -0.00195 0.03826 0.03613 4.65771 R25 2.02551 -0.00075 0.00063 0.00143 0.00197 2.02748 R26 2.56301 -0.00663 0.00584 -0.03325 -0.02757 2.53544 R27 2.02176 -0.00071 -0.00041 -0.00383 -0.00442 2.01734 R28 2.03434 -0.00099 0.00005 -0.00278 -0.00273 2.03161 R29 2.63780 0.02112 0.00025 0.07325 0.07375 2.71155 R30 2.02167 0.00772 0.00111 0.00724 0.00841 2.03008 R31 2.02841 0.00100 -0.00023 0.00559 0.00583 2.03425 A1 2.02524 0.00333 0.00072 0.04323 0.04451 2.06975 A2 2.07301 -0.00208 0.00002 -0.04880 -0.04870 2.02430 A3 2.13559 -0.00081 -0.00299 0.01266 0.00863 2.14422 A4 2.12449 -0.00013 0.00086 -0.00988 -0.01053 2.11397 A5 2.12499 -0.00126 -0.00085 -0.00332 -0.00588 2.11911 A6 2.02672 0.00091 -0.00057 0.00222 -0.00011 2.02660 A7 2.07644 -0.00092 -0.00228 -0.02797 -0.03243 2.04401 A8 2.03943 0.00023 -0.00290 0.02182 0.01692 2.05635 A9 2.03503 -0.00302 -0.00231 -0.04245 -0.04723 1.98780 A10 2.13223 0.00094 0.00133 -0.00603 -0.00543 2.12680 A11 2.01114 0.00221 -0.00065 0.02817 0.02668 2.03782 A12 2.12543 -0.00371 -0.00168 -0.03382 -0.03709 2.08834 A13 2.08554 0.00027 0.00049 0.00143 0.00159 2.08713 A14 2.10285 -0.00104 -0.00265 0.02291 0.01996 2.12282 A15 2.07378 0.00058 0.00116 -0.03043 -0.02929 2.04449 A16 2.08749 -0.00330 -0.00169 -0.03080 -0.03338 2.05411 A17 2.02910 0.00177 -0.00393 0.03483 0.02986 2.05896 A18 2.01705 -0.00166 -0.00271 -0.02699 -0.03074 1.98631 D1 0.20718 -0.00132 0.00656 -0.02537 -0.01971 0.18747 D2 -3.06608 -0.00580 -0.00009 -0.12821 -0.12828 3.08882 D3 3.01194 -0.00022 -0.00169 -0.01106 -0.01336 2.99859 D4 -0.26132 -0.00470 -0.00835 -0.11390 -0.12193 -0.38325 D5 -0.48582 -0.00416 -0.01343 0.00322 -0.01004 -0.49586 D6 -3.08005 0.00378 0.00392 0.10794 0.11123 -2.96882 D7 3.00140 -0.00629 -0.00504 -0.02875 -0.03312 2.96828 D8 0.40717 0.00165 0.01231 0.07597 0.08815 0.49531 D9 0.11505 -0.00034 0.00492 0.02664 0.03140 0.14644 D10 3.03526 -0.00126 -0.00078 -0.00882 -0.00988 3.02538 D11 3.06650 -0.00374 -0.00296 -0.04691 -0.04865 3.01786 D12 -0.29647 -0.00467 -0.00866 -0.08237 -0.08993 -0.38639 D13 3.07565 -0.00473 -0.00226 -0.03388 -0.03611 3.03955 D14 0.51886 0.00139 0.01590 0.01485 0.03109 0.54995 D15 -0.28584 -0.00569 -0.00798 -0.06517 -0.07274 -0.35859 D16 -2.84264 0.00044 0.01017 -0.01644 -0.00555 -2.84819 Item Value Threshold Converged? Maximum Force 0.017798 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.212227 0.001800 NO RMS Displacement 0.054056 0.001200 NO Predicted change in Energy=-7.135820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012440 -0.315792 0.102446 2 1 0 -0.100172 -0.460679 1.165152 3 6 0 1.201624 -0.066717 -0.413931 4 1 0 2.089993 -0.179011 0.178039 5 1 0 1.348714 0.037277 -1.470320 6 6 0 -1.230667 -0.016889 -0.593864 7 1 0 -2.141509 -0.399752 -0.173072 8 1 0 -1.209612 -0.026872 -1.670428 9 1 0 2.012817 2.447937 -0.566328 10 6 0 1.056085 2.218525 -0.138377 11 6 0 -0.088493 2.443227 -0.801403 12 1 0 1.030614 2.039613 0.913746 13 1 0 -0.054289 2.735782 -1.835347 14 6 0 -1.354675 2.007210 -0.286059 15 1 0 -2.239248 2.303219 -0.818943 16 1 0 -1.481143 1.975952 0.782506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076120 0.000000 3 C 1.342622 2.084078 0.000000 4 H 2.108234 2.418792 1.073424 0.000000 5 H 2.109737 3.048433 1.071638 1.820265 0.000000 6 C 1.434666 2.137547 2.439446 3.413049 2.724759 7 H 2.148463 2.441641 3.368302 4.251778 3.749067 8 H 2.158651 3.075639 2.719270 3.785152 2.566942 9 H 3.491006 3.990337 2.646648 2.731465 2.658857 10 C 2.760888 3.195974 2.306392 2.630069 2.572459 11 C 2.904292 3.507156 2.848571 3.547005 2.881251 12 H 2.700760 2.755602 2.495716 2.566290 3.129586 13 H 3.615093 4.384342 3.384042 4.140977 3.063265 14 C 2.710880 3.125742 3.294266 4.106177 3.548439 15 H 3.559053 4.018882 4.197646 5.088986 4.293281 16 H 2.805648 2.826776 3.577875 4.214529 4.103873 6 7 8 9 10 6 C 0.000000 7 H 1.073910 0.000000 8 H 1.076816 1.802650 0.000000 9 H 4.073857 5.051970 4.210435 0.000000 10 C 3.230136 4.132939 3.538696 1.072896 0.000000 11 C 2.720258 3.562612 2.848421 2.114423 1.341698 12 H 3.408149 4.146570 3.995864 1.822655 1.067531 13 H 3.240731 4.117185 2.999038 2.442579 2.092891 14 C 2.051121 2.534825 2.464754 3.407754 2.424506 15 H 2.539842 2.780783 2.685983 4.262020 3.365942 16 H 2.434860 2.644462 3.178351 3.774900 2.710054 11 12 13 14 15 11 C 0.000000 12 H 2.087353 0.000000 13 H 1.075080 3.036310 0.000000 14 C 1.434889 2.670240 2.149910 0.000000 15 H 2.155379 3.709946 2.448312 1.074271 0.000000 16 H 2.160229 2.515989 3.076752 1.076476 1.801796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.393205 0.155281 0.315781 2 1 0 -1.635484 0.212425 1.362714 3 6 0 -1.297266 -1.055571 -0.256291 4 1 0 -1.620673 -1.939879 0.259120 5 1 0 -1.105713 -1.164281 -1.305050 6 6 0 -0.820228 1.336770 -0.262190 7 1 0 -1.087860 2.277658 0.180965 8 1 0 -0.716988 1.372898 -1.333436 9 1 0 1.046815 -2.283791 -0.217467 10 6 0 0.936472 -1.324891 0.250980 11 6 0 1.420765 -0.204595 -0.306291 12 1 0 0.651537 -1.322500 1.279779 13 1 0 1.813613 -0.236313 -1.306522 14 6 0 1.150528 1.090146 0.250056 15 1 0 1.646906 1.935675 -0.188975 16 1 0 1.025459 1.165275 1.316600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316849 3.7348482 2.3548231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2936253364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.622163765 A.U. after 13 cycles Convg = 0.7741D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004766158 -0.000922025 -0.001393883 2 1 0.000616426 -0.004684380 -0.000202783 3 6 -0.001533281 -0.012975752 0.000102935 4 1 0.000419900 -0.001006181 -0.000483732 5 1 0.000018196 0.000759635 0.000047736 6 6 0.003122693 0.040875996 0.004994052 7 1 -0.002353838 0.001893031 0.000406597 8 1 0.000676321 -0.003239347 0.000973749 9 1 0.000349253 0.001117603 0.000597960 10 6 -0.001108942 0.016551093 0.000076636 11 6 -0.005040385 0.001641544 -0.000931557 12 1 0.003463882 -0.000184324 0.002687552 13 1 0.000277900 0.000195486 -0.000394429 14 6 0.006763675 -0.043090311 -0.005363521 15 1 -0.001310710 -0.001054508 -0.000451722 16 1 0.000405068 0.004122442 -0.000665589 ------------------------------------------------------------------- Cartesian Forces: Max 0.043090311 RMS 0.009381562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013121347 RMS 0.003504234 Search for a local minimum. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.75D-01 RLast= 5.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00808 0.01330 0.01490 0.01546 0.01807 Eigenvalues --- 0.01900 0.02172 0.02433 0.02716 0.03205 Eigenvalues --- 0.03596 0.03964 0.04858 0.05701 0.06521 Eigenvalues --- 0.09319 0.10295 0.10460 0.11027 0.11459 Eigenvalues --- 0.11742 0.12636 0.14248 0.14873 0.17016 Eigenvalues --- 0.17219 0.32760 0.35069 0.35711 0.36043 Eigenvalues --- 0.37151 0.37536 0.38544 0.38784 0.39320 Eigenvalues --- 0.39846 0.40475 0.42186 0.44982 0.62618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15971097D-03. Quartic linear search produced a step of 0.00557. Iteration 1 RMS(Cart)= 0.05068838 RMS(Int)= 0.00775202 Iteration 2 RMS(Cart)= 0.01343589 RMS(Int)= 0.00056198 Iteration 3 RMS(Cart)= 0.00012588 RMS(Int)= 0.00055290 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00055290 Iteration 1 RMS(Cart)= 0.00004963 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00002462 RMS(Int)= 0.00002587 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00002894 Iteration 4 RMS(Cart)= 0.00000610 RMS(Int)= 0.00003082 Iteration 5 RMS(Cart)= 0.00000306 RMS(Int)= 0.00003187 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003245 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 -0.00020 0.00010 -0.00043 0.00029 2.03387 R2 2.53719 -0.00125 -0.00018 -0.00118 -0.00120 2.53599 R3 2.71113 -0.00109 0.00045 -0.01036 -0.00992 2.70120 R4 5.21732 0.00233 0.00052 0.10258 0.10440 5.32172 R5 5.48832 0.00136 0.00031 0.06978 0.07061 5.55892 R6 5.10370 0.00228 0.00128 0.10076 0.10235 5.20605 R7 5.12282 -0.00525 0.00039 0.02728 0.02760 5.15042 R8 5.30191 0.00134 0.00094 0.08539 0.08689 5.38879 R9 6.03952 0.00106 0.00138 0.27053 0.27089 6.31040 R10 2.02848 -0.00137 0.00003 0.00320 0.00404 2.03252 R11 2.02510 0.00003 -0.00001 -0.00034 -0.00034 2.02476 R12 5.00144 0.00393 0.00010 0.07881 0.07944 5.08088 R13 4.35845 0.00674 0.00000 0.00000 0.00000 4.35845 R14 5.38302 -0.00049 -0.00020 -0.04870 -0.04754 5.33548 R15 4.97011 0.00320 0.00014 0.08768 0.08624 5.05636 R16 2.02940 0.00541 0.00004 0.00752 0.00759 2.03698 R17 2.03489 0.00172 0.00006 -0.00029 -0.00008 2.03481 R18 5.14054 -0.00508 0.00025 0.01141 0.01133 5.15187 R19 3.87606 -0.01312 0.00000 0.00000 -0.00001 3.87605 R20 4.79961 -0.00670 0.00028 -0.05451 -0.05462 4.74499 R21 4.60122 -0.00370 0.00035 0.06783 0.06785 4.66907 R22 4.79012 -0.00634 0.00076 -0.03720 -0.03647 4.75365 R23 5.38274 0.00005 0.00056 0.00533 0.00532 5.38805 R24 4.65771 -0.00467 0.00020 0.01254 0.01280 4.67051 R25 2.02748 -0.00165 0.00001 0.00178 0.00151 2.02899 R26 2.53544 0.00255 -0.00015 0.00519 0.00378 2.53922 R27 2.01734 0.00228 -0.00002 0.00716 0.00709 2.02443 R28 2.03161 0.00044 -0.00002 -0.00029 -0.00031 2.03130 R29 2.71155 -0.00082 0.00041 -0.01172 -0.01141 2.70013 R30 2.03008 0.00518 0.00005 0.00642 0.00670 2.03678 R31 2.03425 0.00083 0.00003 -0.00386 -0.00381 2.03044 A1 2.06975 0.00041 0.00025 0.01382 0.01349 2.08324 A2 2.02430 0.00287 -0.00027 0.03084 0.02962 2.05392 A3 2.14422 -0.00307 0.00005 -0.02844 -0.02793 2.11629 A4 2.11397 0.00106 -0.00006 0.02009 0.01925 2.13322 A5 2.11911 -0.00016 -0.00003 -0.01075 -0.01089 2.10822 A6 2.02660 -0.00046 0.00000 -0.01785 -0.01796 2.00864 A7 2.04401 -0.00005 -0.00018 0.02239 0.02208 2.06608 A8 2.05635 -0.00537 0.00009 -0.01485 -0.01466 2.04169 A9 1.98780 -0.00009 -0.00026 -0.00737 -0.00777 1.98003 A10 2.12680 0.00003 -0.00003 0.00524 0.00543 2.13223 A11 2.03782 -0.00242 0.00015 -0.02439 -0.02426 2.01356 A12 2.08834 0.00331 -0.00021 0.01444 0.01403 2.10237 A13 2.08713 0.00079 0.00001 0.00217 0.00222 2.08935 A14 2.12282 -0.00255 0.00011 -0.01404 -0.01407 2.10874 A15 2.04449 0.00149 -0.00016 0.01654 0.01635 2.06084 A16 2.05411 -0.00131 -0.00019 0.00261 0.00230 2.05641 A17 2.05896 -0.00514 0.00017 -0.01479 -0.01487 2.04410 A18 1.98631 0.00070 -0.00017 0.00351 0.00346 1.98977 D1 0.18747 -0.00213 -0.00011 -0.01437 -0.01382 0.17365 D2 3.08882 0.00002 -0.00071 -0.05953 -0.06068 3.02814 D3 2.99859 -0.00079 -0.00007 0.04960 0.05109 3.04967 D4 -0.38325 0.00136 -0.00068 0.00444 0.00423 -0.37903 D5 -0.49586 -0.00190 -0.00006 0.13227 0.13289 -0.36297 D6 -2.96882 0.00638 0.00062 0.13470 0.13639 -2.83243 D7 2.96828 -0.00282 -0.00018 0.07246 0.07163 3.03990 D8 0.49531 0.00546 0.00049 0.07489 0.07513 0.57044 D9 0.14644 -0.00154 0.00017 0.02463 0.02437 0.17081 D10 3.02538 -0.00252 -0.00006 0.04806 0.04768 3.07306 D11 3.01786 0.00211 -0.00027 0.00031 0.00024 3.01809 D12 -0.38639 0.00114 -0.00050 0.02374 0.02355 -0.36284 D13 3.03955 -0.00312 -0.00020 0.01178 0.01116 3.05070 D14 0.54995 0.00561 0.00017 0.02402 0.02386 0.57381 D15 -0.35859 -0.00415 -0.00041 0.03274 0.03217 -0.32642 D16 -2.84819 0.00458 -0.00003 0.04498 0.04487 -2.80332 Item Value Threshold Converged? Maximum Force 0.003861 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.273592 0.001800 NO RMS Displacement 0.051844 0.001200 NO Predicted change in Energy=-1.912954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023464 -0.345899 0.119516 2 1 0 -0.102672 -0.605457 1.161017 3 6 0 1.179855 -0.048551 -0.394820 4 1 0 2.092529 -0.209175 0.151134 5 1 0 1.302178 0.111670 -1.447143 6 6 0 -1.228586 -0.022013 -0.577625 7 1 0 -2.164976 -0.365864 -0.169136 8 1 0 -1.193714 -0.051862 -1.653419 9 1 0 2.017775 2.501604 -0.548563 10 6 0 1.058203 2.240878 -0.143518 11 6 0 -0.083423 2.439796 -0.823696 12 1 0 1.037537 2.069279 0.913732 13 1 0 -0.043770 2.723346 -1.859783 14 6 0 -1.337070 2.006305 -0.292597 15 1 0 -2.230621 2.265708 -0.836621 16 1 0 -1.452183 2.033266 0.775340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076275 0.000000 3 C 1.341989 2.091805 0.000000 4 H 2.120642 2.448634 1.075565 0.000000 5 H 2.102645 3.048011 1.071456 1.811653 0.000000 6 C 1.429415 2.151968 2.415515 3.405280 2.679310 7 H 2.160970 2.465727 3.367420 4.272409 3.725923 8 H 2.144584 3.068859 2.686617 3.752406 2.509735 9 H 3.566688 4.131923 2.688687 2.800623 2.651662 10 C 2.816134 3.339321 2.306391 2.675708 2.508484 11 C 2.941656 3.634972 2.823416 3.564002 2.780063 12 H 2.754921 2.918123 2.493545 2.624103 3.078311 13 H 3.652164 4.495513 3.365530 4.148162 2.966935 14 C 2.725484 3.233888 3.250814 4.106994 3.447934 15 H 3.550525 4.094181 4.145157 5.078418 4.182498 16 H 2.851626 2.988777 3.553992 4.240655 4.027216 6 7 8 9 10 6 C 0.000000 7 H 1.077925 0.000000 8 H 1.076773 1.801401 0.000000 9 H 4.111976 5.085445 4.249065 0.000000 10 C 3.246310 4.145437 3.550716 1.073694 0.000000 11 C 2.726252 3.554299 2.851236 2.120036 1.343696 12 H 3.425341 4.166367 4.008489 1.812754 1.071284 13 H 3.253416 4.111086 3.011102 2.453250 2.095873 14 C 2.051117 2.515524 2.471526 3.400856 2.411344 15 H 2.510940 2.715699 2.667108 4.264680 3.361156 16 H 2.470765 2.675058 3.211454 3.743350 2.681313 11 12 13 14 15 11 C 0.000000 12 H 2.100593 0.000000 13 H 1.074918 3.047854 0.000000 14 C 1.428849 2.664198 2.154726 0.000000 15 H 2.154282 3.712570 2.457358 1.077815 0.000000 16 H 2.143755 2.493823 3.066547 1.074462 1.805108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.437552 -0.009485 0.306942 2 1 0 -1.812423 0.011433 1.315606 3 6 0 -1.135194 -1.188461 -0.258326 4 1 0 -1.397576 -2.126898 0.197012 5 1 0 -0.859516 -1.246460 -1.292084 6 6 0 -0.982916 1.222249 -0.258183 7 1 0 -1.330757 2.144942 0.177209 8 1 0 -0.889320 1.262810 -1.330114 9 1 0 1.376715 -2.144536 -0.185721 10 6 0 1.112768 -1.202805 0.257329 11 6 0 1.438669 -0.029038 -0.309751 12 1 0 0.820807 -1.245838 1.287162 13 1 0 1.838440 -0.012159 -1.307422 14 6 0 1.001461 1.205966 0.260532 15 1 0 1.360807 2.120113 -0.183193 16 1 0 0.909401 1.246037 1.330293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791226 3.6914462 2.3476921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1958108876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.623591000 A.U. after 14 cycles Convg = 0.2754D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002611599 -0.001825074 0.001183092 2 1 -0.000052629 -0.000310103 -0.000516542 3 6 0.005843224 -0.015302953 -0.004122453 4 1 -0.001944852 0.000354180 0.000898348 5 1 0.000139928 0.000003315 0.000069793 6 6 -0.003905514 0.040679408 0.005878210 7 1 0.001695049 0.000205899 -0.000101856 8 1 -0.000389819 -0.000334274 0.000892965 9 1 -0.000248588 -0.000921197 -0.001531707 10 6 0.000952175 0.016257277 0.003656860 11 6 -0.000370889 0.002200008 0.002205820 12 1 0.000778035 0.000508766 -0.000026764 13 1 -0.000014587 -0.000452009 -0.000380420 14 6 0.000137362 -0.041599212 -0.009998241 15 1 0.000840912 0.000126000 0.001527707 16 1 -0.000848208 0.000409969 0.000365188 ------------------------------------------------------------------- Cartesian Forces: Max 0.041599212 RMS 0.009284878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013012435 RMS 0.003276247 Search for a local minimum. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 7.46D-01 RLast= 4.47D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00891 0.01372 0.01445 0.01638 0.01818 Eigenvalues --- 0.01889 0.02151 0.02431 0.02716 0.03211 Eigenvalues --- 0.03588 0.03927 0.04857 0.05783 0.07693 Eigenvalues --- 0.09099 0.09933 0.10185 0.11024 0.11466 Eigenvalues --- 0.11491 0.12554 0.14293 0.14854 0.17033 Eigenvalues --- 0.17394 0.32048 0.35056 0.35706 0.36332 Eigenvalues --- 0.36859 0.37498 0.38517 0.38897 0.39316 Eigenvalues --- 0.39841 0.40421 0.42140 0.45053 0.62921 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.42979962D-04. Quartic linear search produced a step of -0.09852. Iteration 1 RMS(Cart)= 0.03515438 RMS(Int)= 0.00094575 Iteration 2 RMS(Cart)= 0.00087010 RMS(Int)= 0.00019809 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019809 Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00001437 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00001616 Iteration 4 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001738 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001816 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03387 0.00017 -0.00003 -0.00069 -0.00075 2.03312 R2 2.53599 0.00336 0.00012 0.00849 0.00851 2.54450 R3 2.70120 0.00266 0.00098 0.00293 0.00403 2.70523 R4 5.32172 0.00152 -0.01029 0.04122 0.03062 5.35234 R5 5.55892 -0.00224 -0.00696 -0.00131 -0.00835 5.55058 R6 5.20605 0.00158 -0.01008 0.09412 0.08408 5.29013 R7 5.15042 -0.00412 -0.00272 0.01313 0.01032 5.16073 R8 5.38879 0.00207 -0.00856 0.06038 0.05147 5.44026 R9 6.31040 -0.00096 -0.02669 0.07838 0.05175 6.36215 R10 2.03252 -0.00281 -0.00040 -0.00563 -0.00633 2.02619 R11 2.02476 -0.00005 0.00003 -0.00115 -0.00112 2.02364 R12 5.08088 0.00284 -0.00783 -0.02900 -0.03709 5.04379 R13 4.35845 0.00721 0.00000 0.00000 0.00000 4.35845 R14 5.33548 0.00172 0.00468 -0.00024 0.00404 5.33953 R15 5.05636 0.00300 -0.00850 0.00275 -0.00517 5.05119 R16 2.03698 0.00201 -0.00075 -0.00398 -0.00479 2.03219 R17 2.03481 0.00197 0.00001 -0.00162 -0.00159 2.03321 R18 5.15187 -0.00450 -0.00112 0.00500 0.00397 5.15584 R19 3.87605 -0.01301 0.00000 0.00000 0.00000 3.87605 R20 4.74499 -0.00526 0.00538 0.01248 0.01802 4.76301 R21 4.66907 -0.00623 -0.00668 0.03258 0.02592 4.69499 R22 4.75365 -0.00592 0.00359 0.00863 0.01233 4.76598 R23 5.38805 0.00237 -0.00052 0.03691 0.03636 5.42442 R24 4.67051 -0.00623 -0.00126 0.01252 0.01124 4.68175 R25 2.02899 -0.00138 -0.00015 -0.00242 -0.00243 2.02656 R26 2.53922 0.00146 -0.00037 0.00622 0.00624 2.54546 R27 2.02443 -0.00034 -0.00070 0.00476 0.00406 2.02849 R28 2.03130 0.00025 0.00003 0.00168 0.00171 2.03301 R29 2.70013 0.00346 0.00112 0.00458 0.00591 2.70605 R30 2.03678 0.00173 -0.00066 -0.00391 -0.00467 2.03211 R31 2.03044 0.00342 0.00038 0.00062 0.00110 2.03154 A1 2.08324 0.00085 -0.00133 -0.01547 -0.01657 2.06666 A2 2.05392 -0.00052 -0.00292 -0.00510 -0.00781 2.04611 A3 2.11629 -0.00030 0.00275 0.02203 0.02443 2.14072 A4 2.13322 -0.00122 -0.00190 -0.02965 -0.03136 2.10186 A5 2.10822 0.00104 0.00107 0.01800 0.01901 2.12722 A6 2.00864 0.00077 0.00177 0.01539 0.01709 2.02574 A7 2.06608 -0.00381 -0.00217 -0.01046 -0.01265 2.05343 A8 2.04169 -0.00255 0.00144 -0.00085 0.00051 2.04219 A9 1.98003 0.00117 0.00077 -0.00166 -0.00099 1.97903 A10 2.13223 -0.00047 -0.00054 -0.03390 -0.03472 2.09752 A11 2.01356 0.00048 0.00239 0.00486 0.00708 2.02064 A12 2.10237 0.00093 -0.00138 0.03835 0.03677 2.13914 A13 2.08935 -0.00040 -0.00022 -0.02077 -0.02116 2.06818 A14 2.10874 0.00122 0.00139 0.02940 0.03087 2.13961 A15 2.06084 -0.00102 -0.00161 -0.01339 -0.01510 2.04574 A16 2.05641 -0.00201 -0.00023 0.00021 -0.00012 2.05629 A17 2.04410 -0.00278 0.00146 -0.00919 -0.00780 2.03630 A18 1.98977 -0.00012 -0.00034 -0.00970 -0.01029 1.97948 D1 0.17365 -0.00276 0.00136 -0.02877 -0.02767 0.14598 D2 3.02814 -0.00013 0.00598 -0.01037 -0.00422 3.02392 D3 3.04967 -0.00270 -0.00503 -0.02325 -0.02887 3.02081 D4 -0.37903 -0.00007 -0.00042 -0.00485 -0.00542 -0.38444 D5 -0.36297 -0.00414 -0.01309 0.02319 0.01004 -0.35293 D6 -2.83243 0.00321 -0.01344 0.04325 0.02965 -2.80278 D7 3.03990 -0.00440 -0.00706 0.01938 0.01258 3.05248 D8 0.57044 0.00294 -0.00740 0.03943 0.03219 0.60264 D9 0.17081 -0.00262 -0.00240 -0.02463 -0.02684 0.14397 D10 3.07306 -0.00373 -0.00470 -0.04960 -0.05413 3.01894 D11 3.01809 0.00131 -0.00002 0.01457 0.01461 3.03270 D12 -0.36284 0.00019 -0.00232 -0.01040 -0.01267 -0.37551 D13 3.05070 -0.00377 -0.00110 -0.00551 -0.00639 3.04432 D14 0.57381 0.00368 -0.00235 0.02629 0.02422 0.59802 D15 -0.32642 -0.00479 -0.00317 -0.03120 -0.03426 -0.36068 D16 -2.80332 0.00265 -0.00442 0.00060 -0.00365 -2.80697 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.135539 0.001800 NO RMS Displacement 0.035231 0.001200 NO Predicted change in Energy=-4.596219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028129 -0.351599 0.100387 2 1 0 -0.109734 -0.634145 1.135289 3 6 0 1.189133 -0.042705 -0.385313 4 1 0 2.067728 -0.206512 0.207039 5 1 0 1.351986 0.142380 -1.427415 6 6 0 -1.240210 -0.021688 -0.586162 7 1 0 -2.164006 -0.379707 -0.167972 8 1 0 -1.217122 -0.054159 -1.661353 9 1 0 2.003465 2.488875 -0.612984 10 6 0 1.069349 2.247956 -0.144538 11 6 0 -0.088921 2.442236 -0.804136 12 1 0 1.109261 2.073541 0.913877 13 1 0 -0.048003 2.712044 -1.844775 14 6 0 -1.351924 2.004892 -0.290216 15 1 0 -2.237577 2.279676 -0.834712 16 1 0 -1.477697 2.041945 0.776802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.346494 2.085447 0.000000 4 H 2.103578 2.405381 1.072214 0.000000 5 H 2.117288 3.050748 1.070865 1.818090 0.000000 6 C 1.431548 2.148598 2.437722 3.406726 2.730220 7 H 2.152853 2.446070 3.377032 4.251847 3.771070 8 H 2.146137 3.063315 2.723687 3.782108 2.587213 9 H 3.564346 4.156359 2.669057 2.818098 2.567832 10 C 2.832337 3.366704 2.306393 2.672972 2.481755 11 C 2.937238 3.636746 2.825555 3.562229 2.784605 12 H 2.799415 2.977672 2.484506 2.572337 3.044658 13 H 3.629044 4.481246 3.353979 4.147798 2.955898 14 C 2.730943 3.246477 3.264761 4.102632 3.474665 15 H 3.560854 4.110836 4.163863 5.079570 4.219513 16 H 2.878861 3.026763 3.578863 4.236771 4.058820 6 7 8 9 10 6 C 0.000000 7 H 1.075388 0.000000 8 H 1.075929 1.797987 0.000000 9 H 4.101837 5.078839 4.235361 0.000000 10 C 3.268084 4.166502 3.581677 1.072407 0.000000 11 C 2.728351 3.560062 2.870478 2.101617 1.346998 12 H 3.487136 4.231206 4.070747 1.817528 1.073432 13 H 3.237090 4.104639 3.008714 2.403255 2.086782 14 C 2.051119 2.522049 2.477474 3.405444 2.437798 15 H 2.520475 2.742677 2.677956 4.251984 3.378329 16 H 2.484482 2.688498 3.225857 3.774882 2.716385 11 12 13 14 15 11 C 0.000000 12 H 2.126769 0.000000 13 H 1.075825 3.058939 0.000000 14 C 1.431978 2.740800 2.148704 0.000000 15 H 2.155014 3.781717 2.449776 1.075344 0.000000 16 H 2.142031 2.590780 3.060347 1.075043 1.797474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.440595 -0.023508 -0.292015 2 1 0 1.834281 -0.005635 -1.293118 3 6 0 1.117659 -1.213836 0.248243 4 1 0 1.374049 -2.125693 -0.254175 5 1 0 0.822516 -1.308309 1.273288 6 6 0 0.998254 1.220930 0.260288 7 1 0 1.371634 2.125596 -0.185386 8 1 0 0.911124 1.276737 1.331230 9 1 0 -1.396751 -2.109088 0.259698 10 6 0 -1.134390 -1.202390 -0.249343 11 6 0 -1.437319 -0.008162 0.295135 12 1 0 -0.841672 -1.311595 -1.276302 13 1 0 -1.820269 0.015432 1.300218 14 6 0 -0.985082 1.230796 -0.262562 15 1 0 -1.346576 2.141848 0.179785 16 1 0 -0.906633 1.277734 -1.333711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250716 3.6956166 2.3268363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6489636367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.623624177 A.U. after 13 cycles Convg = 0.5477D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001745748 0.000028658 0.000204709 2 1 -0.000466483 -0.000124615 0.000138265 3 6 -0.003451505 -0.016233083 -0.001555450 4 1 0.001905226 -0.000242819 -0.000317831 5 1 -0.000272226 -0.001150019 0.000074600 6 6 -0.000033538 0.041146744 0.005478274 7 1 -0.000384401 0.000173876 0.000300800 8 1 -0.000358442 0.000631322 0.000071994 9 1 0.001861081 0.000511923 0.000642319 10 6 -0.004198119 0.014876276 0.000871156 11 6 0.001253343 0.000287440 0.001655822 12 1 -0.001703279 0.001758578 -0.002021089 13 1 -0.000118074 0.000302205 -0.000096927 14 6 0.005156128 -0.040604247 -0.005489606 15 1 -0.000187379 -0.000159706 -0.000532024 16 1 -0.000748081 -0.001202534 0.000574987 ------------------------------------------------------------------- Cartesian Forces: Max 0.041146744 RMS 0.009102160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013004551 RMS 0.003608035 Search for a local minimum. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 7.22D-02 RLast= 1.86D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00813 0.01334 0.01473 0.01695 0.01824 Eigenvalues --- 0.01972 0.02127 0.02423 0.02710 0.03163 Eigenvalues --- 0.03672 0.04048 0.04862 0.05849 0.09054 Eigenvalues --- 0.09405 0.10095 0.10953 0.11353 0.11452 Eigenvalues --- 0.12135 0.13607 0.14270 0.15269 0.16980 Eigenvalues --- 0.17649 0.31819 0.35028 0.35745 0.36314 Eigenvalues --- 0.36926 0.37468 0.38879 0.39288 0.39740 Eigenvalues --- 0.39941 0.40661 0.42260 0.45054 0.63714 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.83044135D-05. Quartic linear search produced a step of -0.48156. Iteration 1 RMS(Cart)= 0.01773553 RMS(Int)= 0.00025667 Iteration 2 RMS(Cart)= 0.00025065 RMS(Int)= 0.00005844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005844 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000960 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001022 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00172 0.00036 -0.00044 -0.00008 2.03304 R2 2.54450 -0.00184 -0.00410 0.00259 -0.00153 2.54297 R3 2.70523 0.00133 -0.00194 -0.00136 -0.00334 2.70189 R4 5.35234 0.00057 -0.01474 0.00404 -0.01074 5.34160 R5 5.55058 0.00061 0.00402 0.01140 0.01546 5.56604 R6 5.29013 0.00026 -0.04049 0.02154 -0.01879 5.27133 R7 5.16073 -0.00453 -0.00497 0.00619 0.00128 5.16201 R8 5.44026 0.00203 -0.02478 0.00811 -0.01663 5.42363 R9 6.36215 -0.00247 -0.02492 0.01115 -0.01376 6.34838 R10 2.02619 -0.00030 0.00305 -0.00006 0.00305 2.02924 R11 2.02364 -0.00031 0.00054 -0.00057 -0.00003 2.02361 R12 5.04379 0.00322 0.01786 -0.00670 0.01119 5.05497 R13 4.35845 0.01117 0.00000 0.00000 0.00000 4.35845 R14 5.33953 -0.00110 -0.00195 0.00647 0.00469 5.34421 R15 5.05119 0.00331 0.00249 0.00480 0.00717 5.05835 R16 2.03219 0.00417 0.00231 -0.00104 0.00132 2.03351 R17 2.03321 0.00293 0.00077 -0.00184 -0.00109 2.03212 R18 5.15584 -0.00438 -0.00191 0.00673 0.00484 5.16067 R19 3.87605 -0.01300 0.00000 0.00000 -0.00001 3.87604 R20 4.76301 -0.00651 -0.00868 -0.00063 -0.00932 4.75369 R21 4.69499 -0.00626 -0.01248 -0.00764 -0.02017 4.67482 R22 4.76598 -0.00619 -0.00594 -0.00759 -0.01360 4.75238 R23 5.42442 0.00167 -0.01751 0.01249 -0.00496 5.41945 R24 4.68175 -0.00614 -0.00541 -0.00335 -0.00876 4.67299 R25 2.02656 -0.00021 0.00117 0.00182 0.00297 2.02953 R26 2.54546 -0.00343 -0.00300 -0.00096 -0.00410 2.54136 R27 2.02849 -0.00238 -0.00195 -0.00248 -0.00445 2.02404 R28 2.03301 0.00017 -0.00083 0.00080 -0.00002 2.03299 R29 2.70605 0.00117 -0.00285 -0.00105 -0.00397 2.70208 R30 2.03211 0.00435 0.00225 -0.00111 0.00115 2.03325 R31 2.03154 0.00362 -0.00053 0.00228 0.00177 2.03330 A1 2.06666 0.00386 0.00798 0.00211 0.01007 2.07673 A2 2.04611 0.00077 0.00376 0.00085 0.00459 2.05070 A3 2.14072 -0.00456 -0.01176 -0.00247 -0.01417 2.12655 A4 2.10186 0.00302 0.01510 -0.00222 0.01281 2.11466 A5 2.12722 -0.00179 -0.00915 -0.00157 -0.01074 2.11648 A6 2.02574 -0.00093 -0.00823 0.00155 -0.00671 2.01903 A7 2.05343 -0.00302 0.00609 -0.00232 0.00375 2.05719 A8 2.04219 -0.00229 -0.00024 0.00386 0.00363 2.04582 A9 1.97903 0.00059 0.00048 -0.00018 0.00033 1.97936 A10 2.09752 0.00390 0.01672 0.00083 0.01755 2.11507 A11 2.02064 -0.00003 -0.00341 0.00095 -0.00247 2.01817 A12 2.13914 -0.00368 -0.01771 -0.00452 -0.02233 2.11681 A13 2.06818 0.00217 0.01019 -0.00079 0.00944 2.07763 A14 2.13961 -0.00360 -0.01486 0.00186 -0.01301 2.12660 A15 2.04574 0.00130 0.00727 -0.00407 0.00326 2.04901 A16 2.05629 -0.00366 0.00006 0.00091 0.00099 2.05728 A17 2.03630 -0.00134 0.00376 0.00698 0.01072 2.04702 A18 1.97948 0.00055 0.00495 -0.00693 -0.00195 1.97753 D1 0.14598 -0.00229 0.01333 -0.00078 0.01257 0.15855 D2 3.02392 -0.00104 0.00203 -0.01076 -0.00878 3.01514 D3 3.02081 -0.00183 0.01390 0.00150 0.01553 3.03634 D4 -0.38444 -0.00058 0.00261 -0.00849 -0.00582 -0.39027 D5 -0.35293 -0.00352 -0.00483 0.01024 0.00540 -0.34753 D6 -2.80278 0.00302 -0.01428 0.00834 -0.00594 -2.80871 D7 3.05248 -0.00443 -0.00606 0.00780 0.00164 3.05412 D8 0.60264 0.00211 -0.01550 0.00590 -0.00970 0.59294 D9 0.14397 -0.00166 0.01293 0.00417 0.01706 0.16103 D10 3.01894 -0.00197 0.02606 -0.00973 0.01633 3.03527 D11 3.03270 -0.00074 -0.00704 -0.00883 -0.01576 3.01694 D12 -0.37551 -0.00104 0.00610 -0.02273 -0.01649 -0.39200 D13 3.04432 -0.00404 0.00307 0.00731 0.01033 3.05465 D14 0.59802 0.00205 -0.01166 0.00863 -0.00307 0.59496 D15 -0.36068 -0.00420 0.01650 -0.00596 0.01056 -0.35012 D16 -2.80697 0.00189 0.00176 -0.00464 -0.00284 -2.80981 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.069092 0.001800 NO RMS Displacement 0.017770 0.001200 NO Predicted change in Energy=-2.442374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024919 -0.351214 0.109795 2 1 0 -0.105185 -0.628407 1.146204 3 6 0 1.185801 -0.045117 -0.391530 4 1 0 2.081043 -0.210793 0.177853 5 1 0 1.326919 0.123615 -1.439543 6 6 0 -1.232657 -0.021419 -0.580764 7 1 0 -2.161719 -0.368192 -0.162966 8 1 0 -1.209169 -0.053316 -1.655387 9 1 0 2.013132 2.491520 -0.582578 10 6 0 1.064779 2.244662 -0.143122 11 6 0 -0.085397 2.446172 -0.810243 12 1 0 1.072699 2.083307 0.915699 13 1 0 -0.045044 2.719151 -1.850065 14 6 0 -1.344133 2.006450 -0.293738 15 1 0 -2.232417 2.272371 -0.839548 16 1 0 -1.476134 2.034240 0.773751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075836 0.000000 3 C 1.345684 2.090813 0.000000 4 H 2.111736 2.427283 1.073826 0.000000 5 H 2.110303 3.050008 1.070849 1.815627 0.000000 6 C 1.429779 2.149895 2.425966 3.404699 2.703695 7 H 2.154205 2.451727 3.370832 4.259338 3.747281 8 H 2.146406 3.065685 2.708004 3.769756 2.551398 9 H 3.565693 4.148482 2.674977 2.808088 2.610029 10 C 2.826655 3.359420 2.306390 2.676766 2.499653 11 C 2.945419 3.644326 2.828035 3.567809 2.790148 12 H 2.789470 2.965457 2.500365 2.612292 3.074441 13 H 3.642608 4.493038 3.359089 4.149369 2.964391 14 C 2.731620 3.248215 3.258690 4.107359 3.463013 15 H 3.557737 4.108873 4.153996 5.080073 4.200716 16 H 2.870061 3.017931 3.573164 4.248385 4.050464 6 7 8 9 10 6 C 0.000000 7 H 1.076086 0.000000 8 H 1.075353 1.798283 0.000000 9 H 4.104877 5.077736 4.243858 0.000000 10 C 3.256511 4.151829 3.569101 1.073980 0.000000 11 C 2.730910 3.556785 2.867851 2.111330 1.344828 12 H 3.461783 4.199384 4.047538 1.815457 1.071075 13 H 3.245346 4.105886 3.013247 2.427844 2.090574 14 C 2.051113 2.514851 2.472841 3.404401 2.425343 15 H 2.515544 2.726781 2.668605 4.258960 3.370055 16 H 2.473808 2.668172 3.214011 3.771433 2.709459 11 12 13 14 15 11 C 0.000000 12 H 2.109914 0.000000 13 H 1.075814 3.050098 0.000000 14 C 1.429877 2.703650 2.148890 0.000000 15 H 2.154242 3.747056 2.450583 1.075950 0.000000 16 H 2.147760 2.553254 3.066191 1.075978 1.797610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.441909 -0.012245 0.299429 2 1 0 -1.831576 0.009058 1.301991 3 6 0 -1.129914 -1.198558 -0.253912 4 1 0 -1.395159 -2.122164 0.225359 5 1 0 -0.849053 -1.274434 -1.284483 6 6 0 -0.987376 1.223213 -0.258523 7 1 0 -1.341619 2.136661 0.186547 8 1 0 -0.897915 1.276111 -1.328841 9 1 0 1.376569 -2.132476 -0.224945 10 6 0 1.119830 -1.206152 0.254055 11 6 0 1.442030 -0.023466 -0.299120 12 1 0 0.839055 -1.279887 1.285040 13 1 0 1.829511 -0.004558 -1.302552 14 6 0 0.997597 1.216105 0.258098 15 1 0 1.359398 2.126283 -0.187264 16 1 0 0.909244 1.272024 1.328983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527187 3.6869195 2.3336812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8456392719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.623867788 A.U. after 13 cycles Convg = 0.6855D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587902 0.000009928 -0.000439680 2 1 -0.000132722 0.000112573 -0.000003599 3 6 0.000067116 -0.016149769 -0.001565929 4 1 0.000181608 0.000187526 0.000073094 5 1 0.000029631 -0.000020500 -0.000066989 6 6 -0.002356243 0.040621480 0.006153522 7 1 0.000148858 -0.000067728 0.000050628 8 1 -0.000052943 0.000098135 -0.000190928 9 1 0.000096654 -0.000166133 -0.000037481 10 6 -0.000486638 0.016119634 0.002076307 11 6 -0.000424493 -0.000140277 0.000043390 12 1 -0.000034519 0.000032762 -0.000090284 13 1 0.000009374 0.000021838 -0.000010818 14 6 0.002097608 -0.040537631 -0.005549043 15 1 0.000088650 0.000028010 -0.000217057 16 1 0.000180156 -0.000149849 -0.000225132 ------------------------------------------------------------------- Cartesian Forces: Max 0.040621480 RMS 0.009014820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013070398 RMS 0.003233016 Search for a local minimum. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 9.97D-01 RLast= 7.83D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00942 0.01380 0.01472 0.01688 0.01822 Eigenvalues --- 0.01986 0.02165 0.02418 0.02720 0.03159 Eigenvalues --- 0.03623 0.04094 0.04866 0.05828 0.09078 Eigenvalues --- 0.09450 0.10139 0.11015 0.11381 0.11499 Eigenvalues --- 0.12222 0.13397 0.14346 0.15024 0.17008 Eigenvalues --- 0.17810 0.32019 0.35158 0.35852 0.36235 Eigenvalues --- 0.37029 0.37502 0.38640 0.39289 0.39579 Eigenvalues --- 0.39896 0.40378 0.42532 0.45298 0.63504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.75781393D-06. Quartic linear search produced a step of -0.00821. Iteration 1 RMS(Cart)= 0.00234479 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00097 0.00000 0.00012 0.00012 2.03315 R2 2.54297 -0.00030 0.00001 -0.00156 -0.00155 2.54143 R3 2.70189 0.00250 0.00003 -0.00018 -0.00015 2.70174 R4 5.34160 0.00097 0.00009 -0.00080 -0.00071 5.34090 R5 5.56604 -0.00098 -0.00013 -0.00211 -0.00223 5.56380 R6 5.27133 0.00080 0.00015 0.00039 0.00054 5.27188 R7 5.16201 -0.00451 -0.00001 -0.00029 -0.00030 5.16171 R8 5.42363 0.00168 0.00014 -0.00064 -0.00050 5.42313 R9 6.34838 -0.00161 0.00011 -0.00704 -0.00693 6.34145 R10 2.02924 -0.00138 -0.00003 0.00059 0.00056 2.02980 R11 2.02361 0.00007 0.00000 0.00022 0.00022 2.02383 R12 5.05497 0.00308 -0.00009 -0.00372 -0.00381 5.05116 R13 4.35845 0.00865 0.00000 0.00000 0.00000 4.35845 R14 5.34421 0.00029 -0.00004 -0.00336 -0.00340 5.34081 R15 5.05835 0.00295 -0.00006 -0.00789 -0.00795 5.05040 R16 2.03351 0.00336 -0.00001 -0.00032 -0.00033 2.03318 R17 2.03212 0.00306 0.00001 0.00050 0.00051 2.03264 R18 5.16067 -0.00451 -0.00004 0.00094 0.00090 5.16157 R19 3.87604 -0.01307 0.00000 0.00000 0.00000 3.87604 R20 4.75369 -0.00591 0.00008 -0.00030 -0.00023 4.75346 R21 4.67482 -0.00576 0.00017 -0.00229 -0.00212 4.67270 R22 4.75238 -0.00570 0.00011 0.00215 0.00226 4.75464 R23 5.41945 0.00155 0.00004 0.00267 0.00271 5.42217 R24 4.67299 -0.00582 0.00007 -0.00114 -0.00106 4.67193 R25 2.02953 -0.00154 -0.00002 0.00019 0.00016 2.02969 R26 2.54136 0.00024 0.00003 0.00080 0.00083 2.54219 R27 2.02404 -0.00022 0.00004 -0.00027 -0.00023 2.02381 R28 2.03299 0.00002 0.00000 0.00005 0.00005 2.03305 R29 2.70208 0.00250 0.00003 -0.00016 -0.00013 2.70194 R30 2.03325 0.00362 -0.00001 0.00000 -0.00001 2.03324 R31 2.03330 0.00255 -0.00001 -0.00079 -0.00080 2.03250 A1 2.07673 0.00181 -0.00008 0.00027 0.00019 2.07692 A2 2.05070 0.00003 -0.00004 -0.00174 -0.00178 2.04892 A3 2.12655 -0.00182 0.00012 0.00066 0.00078 2.12733 A4 2.11466 0.00118 -0.00011 0.00062 0.00052 2.11518 A5 2.11648 -0.00029 0.00009 0.00032 0.00041 2.11689 A6 2.01903 -0.00033 0.00006 -0.00044 -0.00039 2.01864 A7 2.05719 -0.00294 -0.00003 -0.00104 -0.00107 2.05612 A8 2.04582 -0.00279 -0.00003 0.00070 0.00068 2.04650 A9 1.97936 0.00080 0.00000 0.00002 0.00002 1.97938 A10 2.11507 0.00141 -0.00014 0.00085 0.00070 2.11577 A11 2.01817 -0.00006 0.00002 0.00025 0.00027 2.01844 A12 2.11681 -0.00063 0.00018 -0.00047 -0.00029 2.11652 A13 2.07763 0.00095 -0.00008 -0.00017 -0.00024 2.07738 A14 2.12660 -0.00155 0.00011 0.00018 0.00028 2.12688 A15 2.04901 0.00052 -0.00003 0.00010 0.00008 2.04908 A16 2.05728 -0.00301 -0.00001 -0.00093 -0.00093 2.05635 A17 2.04702 -0.00295 -0.00009 -0.00063 -0.00071 2.04631 A18 1.97753 0.00104 0.00002 0.00205 0.00207 1.97960 D1 0.15855 -0.00238 -0.00010 -0.00012 -0.00022 0.15833 D2 3.01514 -0.00006 0.00007 0.00193 0.00200 3.01714 D3 3.03634 -0.00225 -0.00013 -0.00395 -0.00407 3.03227 D4 -0.39027 0.00008 0.00005 -0.00190 -0.00185 -0.39212 D5 -0.34753 -0.00387 -0.00004 -0.00342 -0.00346 -0.35099 D6 -2.80871 0.00309 0.00005 -0.00297 -0.00292 -2.81163 D7 3.05412 -0.00426 -0.00001 0.00007 0.00006 3.05418 D8 0.59294 0.00269 0.00008 0.00052 0.00060 0.59354 D9 0.16103 -0.00224 -0.00014 -0.00243 -0.00257 0.15846 D10 3.03527 -0.00250 -0.00013 -0.00191 -0.00205 3.03323 D11 3.01694 0.00077 0.00013 0.00024 0.00037 3.01731 D12 -0.39200 0.00051 0.00014 0.00076 0.00089 -0.39111 D13 3.05465 -0.00404 -0.00008 0.00004 -0.00004 3.05461 D14 0.59496 0.00280 0.00003 -0.00148 -0.00145 0.59351 D15 -0.35012 -0.00424 -0.00009 0.00051 0.00042 -0.34970 D16 -2.80981 0.00261 0.00002 -0.00101 -0.00099 -2.81080 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.007573 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-4.340477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024498 -0.351155 0.108470 2 1 0 -0.104548 -0.625341 1.145760 3 6 0 1.184989 -0.044722 -0.393431 4 1 0 2.081018 -0.206785 0.176313 5 1 0 1.325959 0.122904 -1.441759 6 6 0 -1.233422 -0.021888 -0.580094 7 1 0 -2.160905 -0.369799 -0.160192 8 1 0 -1.212394 -0.053730 -1.655042 9 1 0 2.014353 2.489461 -0.579945 10 6 0 1.065090 2.244685 -0.141082 11 6 0 -0.084874 2.445626 -0.809628 12 1 0 1.071671 2.083274 0.917617 13 1 0 -0.043324 2.718394 -1.849488 14 6 0 -1.344142 2.006206 -0.294357 15 1 0 -2.231225 2.272264 -0.842036 16 1 0 -1.476148 2.033635 0.772713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075898 0.000000 3 C 1.344866 2.090247 0.000000 4 H 2.111550 2.427286 1.074124 0.000000 5 H 2.109899 3.049832 1.070963 1.815755 0.000000 6 C 1.429698 2.148741 2.425712 3.404681 2.704416 7 H 2.153314 2.449370 3.369730 4.258370 3.747451 8 H 2.146982 3.065706 2.709094 3.771452 2.553414 9 H 3.563696 4.143644 2.672961 2.801092 2.610978 10 C 2.826281 3.355751 2.306392 2.672556 2.502353 11 C 2.944237 3.640710 2.826235 3.563489 2.790175 12 H 2.789758 2.961779 2.502011 2.610113 3.078046 13 H 3.640890 4.489523 3.356138 4.144077 2.962726 14 C 2.731461 3.245854 3.257702 4.104946 3.463061 15 H 3.557448 4.107336 4.152131 5.077220 4.199164 16 H 2.869796 3.015063 3.572270 4.246011 4.050504 6 7 8 9 10 6 C 0.000000 7 H 1.075910 0.000000 8 H 1.075625 1.798374 0.000000 9 H 4.105474 5.077828 4.246828 0.000000 10 C 3.257797 4.152461 3.572355 1.074065 0.000000 11 C 2.731387 3.557848 2.869286 2.112210 1.345269 12 H 3.462412 4.198664 4.049977 1.815579 1.070953 13 H 3.246050 4.107895 3.014831 2.428618 2.090844 14 C 2.051114 2.516048 2.472277 3.405082 2.425853 15 H 2.515424 2.729533 2.666316 4.259202 3.370132 16 H 2.472686 2.667526 3.212577 3.771082 2.708774 11 12 13 14 15 11 C 0.000000 12 H 2.110040 0.000000 13 H 1.075842 3.050157 0.000000 14 C 1.429807 2.703880 2.148900 0.000000 15 H 2.153585 3.747161 2.449674 1.075945 0.000000 16 H 2.146901 2.552419 3.065586 1.075554 1.798471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.441357 -0.018482 -0.299216 2 1 0 1.827486 0.000628 -1.303256 3 6 0 1.124560 -1.202157 0.255056 4 1 0 1.382216 -2.127895 -0.224906 5 1 0 0.845215 -1.276463 1.286272 6 6 0 0.992915 1.219980 0.256795 7 1 0 1.351924 2.130229 -0.190577 8 1 0 0.904278 1.275939 1.327300 9 1 0 -1.382659 -2.128228 0.224069 10 6 0 -1.124719 -1.202190 -0.255030 11 6 0 -1.441338 -0.018185 0.299617 12 1 0 -0.845012 -1.275929 -1.286179 13 1 0 -1.827748 0.001315 1.303481 14 6 0 -0.992792 1.220072 -0.257048 15 1 0 -1.350904 2.130722 0.190311 16 1 0 -0.904697 1.275457 -1.327556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520466 3.6886269 2.3343036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8640646165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.623871930 A.U. after 14 cycles Convg = 0.5144D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199877 0.000005271 0.000113277 2 1 -0.000022298 -0.000010238 -0.000032712 3 6 0.001138542 -0.015882864 -0.001724751 4 1 -0.000018743 0.000023806 -0.000076033 5 1 -0.000008557 0.000035576 -0.000003383 6 6 -0.002196624 0.040537984 0.005677477 7 1 -0.000043389 0.000029002 0.000061864 8 1 -0.000014649 0.000018801 -0.000003037 9 1 -0.000025527 -0.000027537 -0.000005824 10 6 -0.000970432 0.015928809 0.001569763 11 6 0.000110901 -0.000033209 0.000194236 12 1 -0.000011577 -0.000015198 0.000017198 13 1 0.000012836 -0.000006901 0.000003144 14 6 0.002283722 -0.040575573 -0.005794378 15 1 0.000006475 0.000017882 -0.000040323 16 1 -0.000040804 -0.000045609 0.000043481 ------------------------------------------------------------------- Cartesian Forces: Max 0.040575573 RMS 0.008989988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013071387 RMS 0.003215688 Search for a local minimum. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 9.54D-01 RLast= 1.55D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00938 0.01373 0.01475 0.01726 0.01853 Eigenvalues --- 0.02008 0.02179 0.02404 0.02591 0.03089 Eigenvalues --- 0.03647 0.04101 0.04830 0.05707 0.08594 Eigenvalues --- 0.09240 0.10371 0.11029 0.11345 0.11497 Eigenvalues --- 0.12127 0.13379 0.14456 0.14942 0.17089 Eigenvalues --- 0.17823 0.31966 0.35364 0.35879 0.36610 Eigenvalues --- 0.37457 0.37771 0.38711 0.39290 0.39802 Eigenvalues --- 0.39928 0.40171 0.43837 0.49028 0.63909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07623521D-06. Quartic linear search produced a step of -0.04889. Iteration 1 RMS(Cart)= 0.00087700 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00087 -0.00001 -0.00009 -0.00010 2.03306 R2 2.54143 0.00048 0.00008 0.00047 0.00055 2.54198 R3 2.70174 0.00264 0.00001 0.00019 0.00020 2.70193 R4 5.34090 0.00098 0.00003 -0.00009 -0.00005 5.34084 R5 5.56380 -0.00091 0.00011 -0.00058 -0.00047 5.56333 R6 5.27188 0.00068 -0.00003 -0.00015 -0.00018 5.27170 R7 5.16171 -0.00456 0.00001 0.00029 0.00030 5.16201 R8 5.42313 0.00160 0.00002 0.00045 0.00048 5.42360 R9 6.34145 -0.00146 0.00034 0.00000 0.00034 6.34179 R10 2.02980 -0.00168 -0.00003 -0.00002 -0.00004 2.02976 R11 2.02383 0.00001 -0.00001 0.00008 0.00007 2.02390 R12 5.05116 0.00303 0.00019 -0.00119 -0.00100 5.05016 R13 4.35845 0.00846 0.00000 0.00000 0.00000 4.35845 R14 5.34081 0.00042 0.00017 -0.00043 -0.00027 5.34054 R15 5.05040 0.00312 0.00039 -0.00038 0.00000 5.05040 R16 2.03318 0.00357 0.00002 0.00005 0.00006 2.03324 R17 2.03264 0.00282 -0.00003 0.00013 0.00011 2.03274 R18 5.16157 -0.00454 -0.00004 0.00015 0.00011 5.16168 R19 3.87604 -0.01307 0.00000 0.00000 0.00000 3.87604 R20 4.75346 -0.00591 0.00001 -0.00005 -0.00004 4.75343 R21 4.67270 -0.00563 0.00010 -0.00130 -0.00119 4.67151 R22 4.75464 -0.00580 -0.00011 -0.00108 -0.00119 4.75345 R23 5.42217 0.00147 -0.00013 0.00101 0.00087 5.42304 R24 4.67193 -0.00569 0.00005 -0.00077 -0.00072 4.67121 R25 2.02969 -0.00160 -0.00001 -0.00007 -0.00007 2.02962 R26 2.54219 -0.00034 -0.00004 -0.00052 -0.00056 2.54163 R27 2.02381 -0.00009 0.00001 -0.00002 -0.00001 2.02379 R28 2.03305 0.00000 0.00000 0.00006 0.00006 2.03310 R29 2.70194 0.00260 0.00001 -0.00030 -0.00029 2.70165 R30 2.03324 0.00360 0.00000 -0.00003 -0.00003 2.03321 R31 2.03250 0.00279 0.00004 0.00004 0.00008 2.03258 A1 2.07692 0.00169 -0.00001 0.00023 0.00022 2.07713 A2 2.04892 0.00024 0.00009 -0.00039 -0.00031 2.04861 A3 2.12733 -0.00190 -0.00004 0.00021 0.00017 2.12750 A4 2.11518 0.00116 -0.00003 0.00110 0.00107 2.11625 A5 2.11689 -0.00030 -0.00002 -0.00045 -0.00047 2.11642 A6 2.01864 -0.00030 0.00002 -0.00044 -0.00042 2.01822 A7 2.05612 -0.00278 0.00005 -0.00021 -0.00016 2.05596 A8 2.04650 -0.00287 -0.00003 0.00082 0.00078 2.04728 A9 1.97938 0.00075 0.00000 0.00012 0.00012 1.97950 A10 2.11577 0.00122 -0.00003 -0.00013 -0.00017 2.11561 A11 2.01844 -0.00006 -0.00001 0.00024 0.00022 2.01866 A12 2.11652 -0.00051 0.00001 0.00011 0.00013 2.11665 A13 2.07738 0.00090 0.00001 -0.00045 -0.00044 2.07695 A14 2.12688 -0.00146 -0.00001 0.00081 0.00080 2.12768 A15 2.04908 0.00049 0.00000 -0.00039 -0.00039 2.04869 A16 2.05635 -0.00288 0.00005 -0.00077 -0.00073 2.05562 A17 2.04631 -0.00279 0.00003 0.00080 0.00084 2.04714 A18 1.97960 0.00077 -0.00010 0.00039 0.00029 1.97988 D1 0.15833 -0.00237 0.00001 -0.00005 -0.00004 0.15830 D2 3.01714 -0.00003 -0.00010 0.00074 0.00064 3.01778 D3 3.03227 -0.00218 0.00020 0.00006 0.00026 3.03253 D4 -0.39212 0.00016 0.00009 0.00085 0.00094 -0.39118 D5 -0.35099 -0.00382 0.00017 0.00142 0.00159 -0.34940 D6 -2.81163 0.00312 0.00014 0.00030 0.00044 -2.81119 D7 3.05418 -0.00422 0.00000 0.00122 0.00122 3.05540 D8 0.59354 0.00271 -0.00003 0.00010 0.00007 0.59361 D9 0.15846 -0.00208 0.00013 -0.00073 -0.00061 0.15786 D10 3.03323 -0.00233 0.00010 -0.00091 -0.00081 3.03242 D11 3.01731 0.00069 -0.00002 0.00024 0.00022 3.01754 D12 -0.39111 0.00044 -0.00004 0.00006 0.00002 -0.39109 D13 3.05461 -0.00406 0.00000 0.00077 0.00078 3.05538 D14 0.59351 0.00285 0.00007 0.00001 0.00008 0.59359 D15 -0.34970 -0.00424 -0.00002 0.00058 0.00056 -0.34914 D16 -2.81080 0.00267 0.00005 -0.00018 -0.00013 -2.81093 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003113 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-5.227847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024364 -0.351178 0.108610 2 1 0 -0.104598 -0.625642 1.145760 3 6 0 1.185380 -0.044670 -0.393403 4 1 0 2.082039 -0.206528 0.175365 5 1 0 1.325693 0.123709 -1.441737 6 6 0 -1.233508 -0.022003 -0.579829 7 1 0 -2.160926 -0.369099 -0.159022 8 1 0 -1.213466 -0.053695 -1.654856 9 1 0 2.014202 2.489114 -0.580146 10 6 0 1.065113 2.244690 -0.140804 11 6 0 -0.084719 2.445495 -0.809018 12 1 0 1.071993 2.083027 0.917848 13 1 0 -0.042886 2.718300 -1.848886 14 6 0 -1.344219 2.006172 -0.294662 15 1 0 -2.230434 2.272291 -0.843684 16 1 0 -1.477702 2.033046 0.772280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.345156 2.090596 0.000000 4 H 2.112419 2.428725 1.074100 0.000000 5 H 2.109916 3.049983 1.071001 1.815526 0.000000 6 C 1.429802 2.148598 2.426168 3.405469 2.704373 7 H 2.153333 2.448827 3.370156 4.259225 3.747630 8 H 2.147620 3.065968 2.710315 3.772721 2.554256 9 H 3.563340 4.143642 2.672430 2.800336 2.609889 10 C 2.826252 3.355932 2.306392 2.672559 2.501777 11 C 2.943987 3.640526 2.826094 3.563295 2.789316 12 H 2.789662 2.961958 2.501865 2.610274 3.077487 13 H 3.640581 4.489283 3.355753 4.143370 2.961534 14 C 2.731619 3.246216 3.258002 4.105632 3.462352 15 H 3.557555 4.107929 4.151969 5.077443 4.197632 16 H 2.870048 3.015547 3.573196 4.247794 4.050489 6 7 8 9 10 6 C 0.000000 7 H 1.075944 0.000000 8 H 1.075681 1.798521 0.000000 9 H 4.105281 5.077245 4.247201 0.000000 10 C 3.257960 4.152054 3.573073 1.074027 0.000000 11 C 2.731445 3.557396 2.869749 2.111813 1.344971 12 H 3.462589 4.198134 4.050643 1.815668 1.070946 13 H 3.246129 4.107769 3.015272 2.427723 2.090338 14 C 2.051114 2.515416 2.471896 3.404956 2.425994 15 H 2.515405 2.729566 2.665039 4.258333 3.369782 16 H 2.472055 2.665411 3.211743 3.772326 2.710060 11 12 13 14 15 11 C 0.000000 12 H 2.109841 0.000000 13 H 1.075872 3.049811 0.000000 14 C 1.429653 2.704472 2.148536 0.000000 15 H 2.152974 3.747644 2.448413 1.075928 0.000000 16 H 2.147328 2.554336 3.065743 1.075595 1.798661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.441370 -0.018361 0.299199 2 1 0 -1.827779 0.001007 1.303072 3 6 0 -1.124644 -1.202330 -0.255187 4 1 0 -1.382149 -2.128602 0.223774 5 1 0 -0.844507 -1.276052 -1.286270 6 6 0 -0.992839 1.220254 -0.256666 7 1 0 -1.351030 2.130388 0.191677 8 1 0 -0.903970 1.277184 -1.327157 9 1 0 1.382096 -2.128173 -0.224362 10 6 0 1.124560 -1.202324 0.255233 11 6 0 1.441180 -0.018511 -0.299099 12 1 0 0.844556 -1.276309 1.286276 13 1 0 1.827650 0.000655 -1.302978 14 6 0 0.992998 1.220100 0.256675 15 1 0 1.351427 2.129927 -0.192061 16 1 0 0.904397 1.277000 1.327103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513265 3.6890680 2.3341307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8622340323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.623872204 A.U. after 14 cycles Convg = 0.4808D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043161 0.000021564 -0.000062338 2 1 0.000010892 -0.000014498 0.000004504 3 6 0.000787026 -0.015849629 -0.001778772 4 1 -0.000084002 -0.000012816 0.000013984 5 1 -0.000008382 -0.000009955 0.000006681 6 6 -0.002158473 0.040602450 0.005678282 7 1 -0.000011284 -0.000014192 0.000024105 8 1 0.000036750 -0.000037281 0.000057834 9 1 0.000007486 0.000010516 0.000020074 10 6 -0.000750175 0.015821016 0.001777602 11 6 -0.000046495 0.000058986 -0.000059628 12 1 0.000006543 0.000001792 0.000024940 13 1 -0.000006783 -0.000001506 0.000004773 14 6 0.002226294 -0.040606849 -0.005724517 15 1 -0.000049878 0.000002685 0.000009402 16 1 -0.000002680 0.000027717 0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.040606849 RMS 0.008992080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013072196 RMS 0.003216036 Search for a local minimum. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 5.24D-01 RLast= 4.37D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00922 0.01288 0.01476 0.01727 0.01848 Eigenvalues --- 0.02006 0.02181 0.02419 0.02626 0.03061 Eigenvalues --- 0.03640 0.04126 0.04835 0.05430 0.09132 Eigenvalues --- 0.09806 0.10721 0.11285 0.11483 0.11782 Eigenvalues --- 0.13105 0.13298 0.14673 0.14880 0.17106 Eigenvalues --- 0.17819 0.32030 0.35697 0.36192 0.36521 Eigenvalues --- 0.37570 0.38214 0.38945 0.39297 0.39801 Eigenvalues --- 0.39947 0.40451 0.45027 0.52921 0.64271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50651177D-07. Quartic linear search produced a step of -0.32853. Iteration 1 RMS(Cart)= 0.00042216 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00093 0.00003 -0.00002 0.00001 2.03307 R2 2.54198 0.00011 -0.00018 0.00003 -0.00015 2.54182 R3 2.70193 0.00251 -0.00006 -0.00015 -0.00022 2.70172 R4 5.34084 0.00096 0.00002 -0.00033 -0.00031 5.34053 R5 5.56333 -0.00085 0.00016 0.00001 0.00017 5.56349 R6 5.27170 0.00071 0.00006 -0.00035 -0.00029 5.27141 R7 5.16201 -0.00456 -0.00010 0.00021 0.00011 5.16212 R8 5.42360 0.00159 -0.00016 0.00061 0.00045 5.42406 R9 6.34179 -0.00150 -0.00011 -0.00056 -0.00067 6.34112 R10 2.02976 -0.00166 0.00001 -0.00015 -0.00014 2.02962 R11 2.02390 -0.00001 -0.00002 -0.00001 -0.00003 2.02387 R12 5.05016 0.00309 0.00033 -0.00010 0.00023 5.05039 R13 4.35845 0.00846 0.00000 0.00000 0.00000 4.35845 R14 5.34054 0.00039 0.00009 -0.00013 -0.00005 5.34050 R15 5.05040 0.00308 0.00000 -0.00019 -0.00019 5.05021 R16 2.03324 0.00353 -0.00002 0.00008 0.00006 2.03330 R17 2.03274 0.00275 -0.00003 -0.00012 -0.00015 2.03259 R18 5.16168 -0.00453 -0.00004 0.00046 0.00042 5.16210 R19 3.87604 -0.01307 0.00000 0.00000 0.00000 3.87604 R20 4.75343 -0.00592 0.00001 0.00009 0.00010 4.75353 R21 4.67151 -0.00557 0.00039 -0.00039 0.00000 4.67151 R22 4.75345 -0.00579 0.00039 -0.00018 0.00021 4.75366 R23 5.42304 0.00143 -0.00029 0.00138 0.00109 5.42413 R24 4.67121 -0.00565 0.00024 0.00024 0.00048 4.67169 R25 2.02962 -0.00160 0.00002 0.00000 0.00002 2.02964 R26 2.54163 -0.00001 0.00019 0.00002 0.00020 2.54183 R27 2.02379 -0.00009 0.00000 0.00006 0.00007 2.02386 R28 2.03310 -0.00001 -0.00002 0.00000 -0.00002 2.03308 R29 2.70165 0.00268 0.00010 -0.00004 0.00006 2.70171 R30 2.03321 0.00362 0.00001 0.00008 0.00009 2.03330 R31 2.03258 0.00271 -0.00003 0.00006 0.00003 2.03261 A1 2.07713 0.00168 -0.00007 -0.00002 -0.00009 2.07704 A2 2.04861 0.00028 0.00010 0.00005 0.00015 2.04876 A3 2.12750 -0.00192 -0.00006 0.00002 -0.00003 2.12747 A4 2.11625 0.00098 -0.00035 -0.00018 -0.00053 2.11572 A5 2.11642 -0.00023 0.00016 0.00003 0.00018 2.11660 A6 2.01822 -0.00022 0.00014 0.00018 0.00032 2.01854 A7 2.05596 -0.00278 0.00005 -0.00015 -0.00010 2.05586 A8 2.04728 -0.00296 -0.00026 -0.00022 -0.00048 2.04680 A9 1.97950 0.00076 -0.00004 0.00024 0.00020 1.97971 A10 2.11561 0.00127 0.00005 0.00010 0.00015 2.11576 A11 2.01866 -0.00009 -0.00007 -0.00009 -0.00017 2.01850 A12 2.11665 -0.00052 -0.00004 -0.00004 -0.00009 2.11657 A13 2.07695 0.00098 0.00014 -0.00009 0.00006 2.07701 A14 2.12768 -0.00159 -0.00026 0.00011 -0.00015 2.12752 A15 2.04869 0.00053 0.00013 -0.00008 0.00005 2.04874 A16 2.05562 -0.00276 0.00024 0.00002 0.00026 2.05588 A17 2.04714 -0.00290 -0.00027 0.00007 -0.00020 2.04694 A18 1.97988 0.00075 -0.00009 -0.00011 -0.00021 1.97968 D1 0.15830 -0.00235 0.00001 -0.00012 -0.00010 0.15819 D2 3.01778 -0.00009 -0.00021 0.00003 -0.00018 3.01760 D3 3.03253 -0.00213 -0.00009 0.00012 0.00004 3.03256 D4 -0.39118 0.00012 -0.00031 0.00026 -0.00004 -0.39122 D5 -0.34940 -0.00386 -0.00052 0.00059 0.00007 -0.34933 D6 -2.81119 0.00317 -0.00015 0.00069 0.00055 -2.81064 D7 3.05540 -0.00429 -0.00040 0.00037 -0.00003 3.05537 D8 0.59361 0.00275 -0.00002 0.00047 0.00044 0.59406 D9 0.15786 -0.00209 0.00020 0.00022 0.00042 0.15828 D10 3.03242 -0.00234 0.00027 -0.00004 0.00023 3.03265 D11 3.01754 0.00070 -0.00007 0.00004 -0.00004 3.01750 D12 -0.39109 0.00045 -0.00001 -0.00022 -0.00023 -0.39132 D13 3.05538 -0.00408 -0.00026 0.00036 0.00011 3.05549 D14 0.59359 0.00286 -0.00003 0.00043 0.00041 0.59400 D15 -0.34914 -0.00426 -0.00019 0.00011 -0.00008 -0.34922 D16 -2.81093 0.00268 0.00004 0.00018 0.00022 -2.81071 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.479728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0009 ! ! R2 R(1,3) 1.3452 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4298 -DE/DX = 0.0025 ! ! R4 R(1,10) 2.8263 -DE/DX = 0.001 ! ! R5 R(1,11) 2.944 -DE/DX = -0.0009 ! ! R6 R(1,12) 2.7897 -DE/DX = 0.0007 ! ! R7 R(1,14) 2.7316 -DE/DX = -0.0046 ! ! R8 R(1,16) 2.87 -DE/DX = 0.0016 ! ! R9 R(2,10) 3.3559 -DE/DX = -0.0015 ! ! R10 R(3,4) 1.0741 -DE/DX = -0.0017 ! ! R11 R(3,5) 1.071 -DE/DX = 0.0 ! ! R12 R(3,9) 2.6724 -DE/DX = 0.0031 ! ! R13 R(3,10) 2.3064 -DE/DX = 0.0085 ! ! R14 R(3,11) 2.8261 -DE/DX = 0.0004 ! ! R15 R(4,10) 2.6726 -DE/DX = 0.0031 ! ! R16 R(6,7) 1.0759 -DE/DX = 0.0035 ! ! R17 R(6,8) 1.0757 -DE/DX = 0.0027 ! ! R18 R(6,11) 2.7314 -DE/DX = -0.0045 ! ! R19 R(6,14) 2.0511 -DE/DX = -0.0131 ! ! R20 R(6,15) 2.5154 -DE/DX = -0.0059 ! ! R21 R(6,16) 2.4721 -DE/DX = -0.0056 ! ! R22 R(7,14) 2.5154 -DE/DX = -0.0058 ! ! R23 R(8,11) 2.8697 -DE/DX = 0.0014 ! ! R24 R(8,14) 2.4719 -DE/DX = -0.0056 ! ! R25 R(9,10) 1.074 -DE/DX = -0.0016 ! ! R26 R(10,11) 1.345 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0709 -DE/DX = -0.0001 ! ! R28 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R29 R(11,14) 1.4297 -DE/DX = 0.0027 ! ! R30 R(14,15) 1.0759 -DE/DX = 0.0036 ! ! R31 R(14,16) 1.0756 -DE/DX = 0.0027 ! ! A1 A(2,1,3) 119.011 -DE/DX = 0.0017 ! ! A2 A(2,1,6) 117.3767 -DE/DX = 0.0003 ! ! A3 A(3,1,6) 121.8968 -DE/DX = -0.0019 ! ! A4 A(1,3,4) 121.2522 -DE/DX = 0.001 ! ! A5 A(1,3,5) 121.2617 -DE/DX = -0.0002 ! ! A6 A(4,3,5) 115.6356 -DE/DX = -0.0002 ! ! A7 A(1,6,7) 117.7976 -DE/DX = -0.0028 ! ! A8 A(1,6,8) 117.3007 -DE/DX = -0.003 ! ! A9 A(7,6,8) 113.4171 -DE/DX = 0.0008 ! ! A10 A(9,10,11) 121.2153 -DE/DX = 0.0013 ! ! A11 A(9,10,12) 115.6607 -DE/DX = -0.0001 ! ! A12 A(11,10,12) 121.2753 -DE/DX = -0.0005 ! ! A13 A(10,11,13) 119.0003 -DE/DX = 0.001 ! ! A14 A(10,11,14) 121.9068 -DE/DX = -0.0016 ! ! A15 A(13,11,14) 117.3814 -DE/DX = 0.0005 ! ! A16 A(11,14,15) 117.7784 -DE/DX = -0.0028 ! ! A17 A(11,14,16) 117.2926 -DE/DX = -0.0029 ! ! A18 A(15,14,16) 113.439 -DE/DX = 0.0007 ! ! D1 D(2,1,3,4) 9.0699 -DE/DX = -0.0023 ! ! D2 D(2,1,3,5) 172.9061 -DE/DX = -0.0001 ! ! D3 D(6,1,3,4) 173.7511 -DE/DX = -0.0021 ! ! D4 D(6,1,3,5) -22.4127 -DE/DX = 0.0001 ! ! D5 D(2,1,6,7) -20.0193 -DE/DX = -0.0039 ! ! D6 D(2,1,6,8) -161.0692 -DE/DX = 0.0032 ! ! D7 D(3,1,6,7) 175.0614 -DE/DX = -0.0043 ! ! D8 D(3,1,6,8) 34.0116 -DE/DX = 0.0028 ! ! D9 D(9,10,11,13) 9.0447 -DE/DX = -0.0021 ! ! D10 D(9,10,11,14) 173.7446 -DE/DX = -0.0023 ! ! D11 D(12,10,11,13) 172.8922 -DE/DX = 0.0007 ! ! D12 D(12,10,11,14) -22.4078 -DE/DX = 0.0005 ! ! D13 D(10,11,14,15) 175.0605 -DE/DX = -0.0041 ! ! D14 D(10,11,14,16) 34.0102 -DE/DX = 0.0029 ! ! D15 D(13,11,14,15) -20.0041 -DE/DX = -0.0043 ! ! D16 D(13,11,14,16) -161.0543 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024364 -0.351178 0.108610 2 1 0 -0.104598 -0.625642 1.145760 3 6 0 1.185380 -0.044670 -0.393403 4 1 0 2.082039 -0.206528 0.175365 5 1 0 1.325693 0.123709 -1.441737 6 6 0 -1.233508 -0.022003 -0.579829 7 1 0 -2.160926 -0.369099 -0.159022 8 1 0 -1.213466 -0.053695 -1.654856 9 1 0 2.014202 2.489114 -0.580146 10 6 0 1.065113 2.244690 -0.140804 11 6 0 -0.084719 2.445495 -0.809018 12 1 0 1.071993 2.083027 0.917848 13 1 0 -0.042886 2.718300 -1.848886 14 6 0 -1.344219 2.006172 -0.294662 15 1 0 -2.230434 2.272291 -0.843684 16 1 0 -1.477702 2.033046 0.772280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.345156 2.090596 0.000000 4 H 2.112419 2.428725 1.074100 0.000000 5 H 2.109916 3.049983 1.071001 1.815526 0.000000 6 C 1.429802 2.148598 2.426168 3.405469 2.704373 7 H 2.153333 2.448827 3.370156 4.259225 3.747630 8 H 2.147620 3.065968 2.710315 3.772721 2.554256 9 H 3.563340 4.143642 2.672430 2.800336 2.609889 10 C 2.826252 3.355932 2.306392 2.672559 2.501777 11 C 2.943987 3.640526 2.826094 3.563295 2.789316 12 H 2.789662 2.961958 2.501865 2.610274 3.077487 13 H 3.640581 4.489283 3.355753 4.143370 2.961534 14 C 2.731619 3.246216 3.258002 4.105632 3.462352 15 H 3.557555 4.107929 4.151969 5.077443 4.197632 16 H 2.870048 3.015547 3.573196 4.247794 4.050489 6 7 8 9 10 6 C 0.000000 7 H 1.075944 0.000000 8 H 1.075681 1.798521 0.000000 9 H 4.105281 5.077245 4.247201 0.000000 10 C 3.257960 4.152054 3.573073 1.074027 0.000000 11 C 2.731445 3.557396 2.869749 2.111813 1.344971 12 H 3.462589 4.198134 4.050643 1.815668 1.070946 13 H 3.246129 4.107769 3.015272 2.427723 2.090338 14 C 2.051114 2.515416 2.471896 3.404956 2.425994 15 H 2.515405 2.729566 2.665039 4.258333 3.369782 16 H 2.472055 2.665411 3.211743 3.772326 2.710060 11 12 13 14 15 11 C 0.000000 12 H 2.109841 0.000000 13 H 1.075872 3.049811 0.000000 14 C 1.429653 2.704472 2.148536 0.000000 15 H 2.152974 3.747644 2.448413 1.075928 0.000000 16 H 2.147328 2.554336 3.065743 1.075595 1.798661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.441370 -0.018361 0.299199 2 1 0 -1.827779 0.001007 1.303072 3 6 0 -1.124644 -1.202330 -0.255187 4 1 0 -1.382149 -2.128602 0.223774 5 1 0 -0.844507 -1.276052 -1.286270 6 6 0 -0.992839 1.220254 -0.256666 7 1 0 -1.351030 2.130388 0.191677 8 1 0 -0.903970 1.277184 -1.327157 9 1 0 1.382096 -2.128173 -0.224362 10 6 0 1.124560 -1.202324 0.255233 11 6 0 1.441180 -0.018511 -0.299099 12 1 0 0.844556 -1.276309 1.286276 13 1 0 1.827650 0.000655 -1.302978 14 6 0 0.992998 1.220100 0.256675 15 1 0 1.351427 2.129927 -0.192061 16 1 0 0.904397 1.277000 1.327103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513265 3.6890680 2.3341307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17704 -11.17661 -11.16179 -11.16097 -11.15391 Alpha occ. eigenvalues -- -11.15385 -1.08971 -1.03849 -0.94272 -0.87737 Alpha occ. eigenvalues -- -0.75835 -0.74687 -0.65266 -0.63552 -0.60237 Alpha occ. eigenvalues -- -0.57752 -0.52934 -0.51584 -0.49796 -0.49658 Alpha occ. eigenvalues -- -0.47744 -0.31503 -0.30612 Alpha virt. eigenvalues -- 0.16933 0.17145 0.28238 0.28842 0.31317 Alpha virt. eigenvalues -- 0.32331 0.32742 0.33030 0.37652 0.38137 Alpha virt. eigenvalues -- 0.38599 0.38728 0.41363 0.53145 0.53630 Alpha virt. eigenvalues -- 0.58233 0.58628 0.87053 0.87166 0.89930 Alpha virt. eigenvalues -- 0.93715 0.97958 1.00141 1.05632 1.06259 Alpha virt. eigenvalues -- 1.06699 1.08115 1.13191 1.13267 1.18242 Alpha virt. eigenvalues -- 1.24413 1.29093 1.30368 1.32506 1.33998 Alpha virt. eigenvalues -- 1.34843 1.38183 1.40249 1.41034 1.43766 Alpha virt. eigenvalues -- 1.45983 1.50248 1.60768 1.63849 1.66243 Alpha virt. eigenvalues -- 1.76154 1.88955 1.96755 2.24424 2.25972 Alpha virt. eigenvalues -- 2.65372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282182 0.405666 0.502822 -0.048150 -0.052481 0.366661 2 H 0.405666 0.463562 -0.042516 -0.002202 0.002240 -0.039038 3 C 0.502822 -0.042516 5.302327 0.392111 0.401840 -0.104200 4 H -0.048150 -0.002202 0.392111 0.468340 -0.023324 0.002903 5 H -0.052481 0.002240 0.401840 -0.023324 0.462572 -0.000167 6 C 0.366661 -0.039038 -0.104200 0.002903 -0.000167 5.311724 7 H -0.043853 -0.002140 0.003201 -0.000057 -0.000009 0.385682 8 H -0.050312 0.002119 0.000882 -0.000017 0.001775 0.391149 9 H 0.000451 -0.000005 -0.001967 -0.000092 -0.000280 0.000066 10 C -0.029746 -0.000041 0.005746 -0.001966 -0.009014 -0.013986 11 C -0.033672 0.000020 -0.029760 0.000451 -0.004390 -0.047508 12 H -0.004388 0.000279 -0.009009 -0.000281 0.000511 0.000273 13 H 0.000020 0.000003 -0.000041 -0.000005 0.000279 0.000476 14 C -0.047489 0.000476 -0.013984 0.000066 0.000273 0.196184 15 H 0.000872 -0.000012 0.000134 0.000000 -0.000006 -0.013157 16 H -0.002679 0.000251 0.000337 -0.000004 0.000004 -0.016980 7 8 9 10 11 12 1 C -0.043853 -0.050312 0.000451 -0.029746 -0.033672 -0.004388 2 H -0.002140 0.002119 -0.000005 -0.000041 0.000020 0.000279 3 C 0.003201 0.000882 -0.001967 0.005746 -0.029760 -0.009009 4 H -0.000057 -0.000017 -0.000092 -0.001966 0.000451 -0.000281 5 H -0.000009 0.001775 -0.000280 -0.009014 -0.004390 0.000511 6 C 0.385682 0.391149 0.000066 -0.013986 -0.047508 0.000273 7 H 0.480282 -0.024227 0.000000 0.000134 0.000872 -0.000006 8 H -0.024227 0.480411 -0.000004 0.000338 -0.002681 0.000004 9 H 0.000000 -0.000004 0.468364 0.392154 -0.048240 -0.023294 10 C 0.000134 0.000338 0.392154 5.302413 0.502779 0.401861 11 C 0.000872 -0.002681 -0.048240 0.502779 5.282364 -0.052469 12 H -0.000006 0.000004 -0.023294 0.401861 -0.052469 0.462477 13 H -0.000012 0.000251 -0.002209 -0.042548 0.405702 0.002241 14 C -0.013155 -0.016992 0.002909 -0.104228 0.366583 -0.000165 15 H 0.000078 -0.000174 -0.000057 0.003205 -0.043897 -0.000009 16 H -0.000175 0.000699 -0.000017 0.000882 -0.050346 0.001775 13 14 15 16 1 C 0.000020 -0.047489 0.000872 -0.002679 2 H 0.000003 0.000476 -0.000012 0.000251 3 C -0.000041 -0.013984 0.000134 0.000337 4 H -0.000005 0.000066 0.000000 -0.000004 5 H 0.000279 0.000273 -0.000006 0.000004 6 C 0.000476 0.196184 -0.013157 -0.016980 7 H -0.000012 -0.013155 0.000078 -0.000175 8 H 0.000251 -0.016992 -0.000174 0.000699 9 H -0.002209 0.002909 -0.000057 -0.000017 10 C -0.042548 -0.104228 0.003205 0.000882 11 C 0.405702 0.366583 -0.043897 -0.050346 12 H 0.002241 -0.000165 -0.000009 0.001775 13 H 0.463576 -0.039035 -0.002143 0.002120 14 C -0.039035 5.311802 0.385699 0.391181 15 H -0.002143 0.385699 0.480293 -0.024201 16 H 0.002120 0.391181 -0.024201 0.480356 Mulliken atomic charges: 1 1 C -0.245904 2 H 0.211337 3 C -0.407924 4 H 0.212228 5 H 0.220176 6 C -0.420083 7 H 0.213383 8 H 0.216779 9 H 0.212222 10 C -0.407983 11 C -0.245807 12 H 0.220199 13 H 0.211327 14 C -0.420123 15 H 0.213376 16 H 0.216797 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034567 2 H 0.000000 3 C 0.024479 4 H 0.000000 5 H 0.000000 6 C 0.010078 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.024439 11 C -0.034480 12 H 0.000000 13 H 0.000000 14 C 0.010050 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 593.9001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0189 Z= -0.0002 Tot= 0.0189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8508 YY= -35.8087 ZZ= -36.7728 XY= 0.0006 XZ= -2.0415 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0400 YY= 3.0021 ZZ= 2.0379 XY= 0.0006 XZ= -2.0415 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0065 YYY= -1.8510 ZZZ= 0.0015 XYY= -0.0025 XXY= 1.6342 XXZ= 0.0005 XZZ= 0.0024 YZZ= -0.1741 YYZ= -0.0026 XYZ= 0.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.2512 YYYY= -310.4194 ZZZZ= -87.1029 XXXY= 0.0033 XXXZ= -14.2958 YYYX= 0.0047 YYYZ= -0.0002 ZZZX= -2.9284 ZZZY= -0.0003 XXYY= -116.3698 XXZZ= -78.4998 YYZZ= -69.1916 XXYZ= 0.0019 YYXZ= -4.1477 ZZXY= -0.0014 N-N= 2.278622340323D+02 E-N=-9.940040648398D+02 KE= 2.311199395150D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07584775 B2=1.34515579 B3=1.07410042 B4=1.0710012 B5=1.42980207 B6=1.07594449 B7=1.07568079 B8=2.67242964 B9=2.30639169 B10=1.34497056 B11=1.07094615 B12=1.07587151 B13=1.42965314 B14=1.07592752 B15=1.07559506 A1=119.01096513 A2=121.2522396 A3=121.26169077 A4=121.89675922 A5=117.79762269 A6=117.30066898 A7=121.40167398 A8=97.95575666 A9=97.95321473 A10=87.59800806 A11=119.00032678 A12=121.90679873 A13=117.77836422 A14=117.292621 D1=9.06987161 D2=172.90607092 D3=173.75111465 D4=175.06141238 D5=34.01156225 D6=68.55320595 D7=69.60495804 D8=-54.57272519 D9=66.67857045 D10=-95.08200809 D11=69.61792851 D12=175.06050727 D13=34.01024454 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||# opt=(calcfc, modredundant,modredundant) hf/3-21g geom=connectivity||Chair Redundant Stage 1||0,1|C,-0.0243638603,-0.3511777279,0.1086097821|H,-0.10459807 82,-0.6256420755,1.1457598044|C,1.1853802951,-0.0446704196,-0.39340261 93|H,2.082039057,-0.2065276685,0.175365351|H,1.3256932637,0.1237088984 ,-1.4417366492|C,-1.2335084372,-0.0220029347,-0.5798285184|H,-2.160925 7323,-0.3690986775,-0.1590218392|H,-1.213466304,-0.0536946172,-1.65485 5548|H,2.0142019946,2.4891136691,-0.5801457107|C,1.0651134392,2.244690 2657,-0.1408038394|C,-0.084718546,2.4454947273,-0.8090177162|H,1.07199 31718,2.0830266821,0.9178477611|H,-0.0428855485,2.7183001728,-1.848886 3147|C,-1.3442192592,2.0061718929,-0.2946623035|H,-2.2304337844,2.2722 908255,-0.8436837635|H,-1.4777018937,2.0330463791,0.7722795362||Versio n=IA32W-G03RevE.01|State=1-A|HF=-231.6238722|RMSD=4.808e-009|RMSF=8.99 2e-003|Thermal=0.|Dipole=0.0073996,0.0005348,0.0004339|PG=C01 [X(C6H10 )]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:26:25 2011.