Entering Link 1 = C:\G09W\l1.exe PID= 5140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %chk=F:\Chair_Guess.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5376 -1.14647 0.01616 H 0.72943 -1.13623 0.71734 H 1.86698 -2.07236 -0.40709 C 2.1647 0.05277 -0.34784 H 2.97287 0.04253 -1.04902 C 1.73332 1.26542 0.20651 H 0.92514 1.27567 0.90768 H 2.21212 2.18107 -0.07142 C -0.23178 -1.20653 -0.61552 H 0.32313 -1.15021 -1.52865 H -0.47126 -2.15993 -0.19295 C -0.64492 -0.0316 0.02696 H -1.19983 -0.08793 0.94009 C -0.33127 1.21709 -0.52649 H 0.22364 1.27342 -1.43962 H -0.6467 2.11418 -0.03594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.8797 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.965 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.6448 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.8936 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4014 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.9076 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4014 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 92.773 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.422 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 82.9711 calculate D2E/DX2 analytically ! ! A7 A(4,1,9) 111.178 calculate D2E/DX2 analytically ! ! A8 A(4,1,10) 94.2433 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 108.3523 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 90.2579 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.1092 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 95.5457 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 112.7195 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 81.3063 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A24 A(2,12,13) 91.9805 calculate D2E/DX2 analytically ! ! A25 A(2,12,14) 120.0883 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A29 A(7,14,12) 82.9839 calculate D2E/DX2 analytically ! ! A30 A(7,14,15) 107.3622 calculate D2E/DX2 analytically ! ! A31 A(7,14,16) 79.8479 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -121.2608 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 58.7392 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -37.7781 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -112.5598 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 67.4402 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,5) -84.3269 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,6) 95.6731 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,11) 55.4161 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,12) 176.4546 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -178.3406 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -57.3022 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -172.0931 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -45.3487 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) -81.8031 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,14) 98.1969 calculate D2E/DX2 analytically ! ! D24 D(6,7,14,12) 115.0264 calculate D2E/DX2 analytically ! ! D25 D(6,7,14,15) -4.271 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,16) -122.7095 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,13) -100.342 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,14) 79.658 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(2,12,14,7) -38.4021 calculate D2E/DX2 analytically ! ! D34 D(2,12,14,15) 67.6266 calculate D2E/DX2 analytically ! ! D35 D(2,12,14,16) -112.3734 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,7) -106.0288 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 73.9712 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537603 -1.146469 0.016162 2 1 0 0.729430 -1.136227 0.717340 3 1 0 1.866975 -2.072358 -0.407093 4 6 0 2.164700 0.052770 -0.347839 5 1 0 2.972873 0.042528 -1.049017 6 6 0 1.733315 1.265425 0.206506 7 1 0 0.925142 1.275667 0.907684 8 1 0 2.212117 2.181071 -0.071417 9 6 0 -0.231783 -1.206529 -0.615525 10 1 0 0.323128 -1.150205 -1.528652 11 1 0 -0.471259 -2.159935 -0.192951 12 6 0 -0.644915 -0.031602 0.026964 13 1 0 -1.199826 -0.087925 0.940091 14 6 0 -0.331269 1.217093 -0.526489 15 1 0 0.223642 1.273416 -1.439616 16 1 0 -0.646704 2.114175 -0.035935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652671 3.396345 1.401400 2.146700 7 H 2.652671 2.427296 3.718193 2.146700 3.089097 8 H 3.396345 3.718193 4.280590 2.146700 2.471400 9 C 1.879725 1.644811 2.279888 2.720408 3.466681 10 H 1.965049 2.282489 2.119369 2.496569 2.945134 11 H 2.259728 1.821610 2.349652 3.445044 4.176809 12 C 2.450802 1.893579 3.265376 2.835759 3.775132 13 H 3.076959 2.206940 3.893346 3.605356 4.624390 14 C 3.061630 2.865363 3.958158 2.759968 3.545419 15 H 3.114744 3.273326 3.867926 2.539618 3.037421 16 H 3.925012 3.609194 4.897285 3.500095 4.291783 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.263112 3.133678 4.212426 0.000000 10 H 3.291606 3.490417 4.097464 1.070000 0.000000 11 H 4.093018 3.868423 5.104861 1.070000 1.853294 12 C 2.714865 2.224792 3.615001 1.401400 2.146700 13 H 3.312555 2.525059 4.220527 2.146700 3.089097 14 C 2.191375 1.907578 2.757745 2.427296 2.652671 15 H 2.233584 2.449883 2.578728 2.652671 2.427296 16 H 2.538434 2.015990 2.859824 3.396345 3.718193 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.396345 1.401400 2.146700 0.000000 15 H 3.718193 2.146700 3.089097 1.070000 0.000000 16 H 4.280590 2.146700 2.471400 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070110 -1.428631 -0.276855 2 1 0 0.554520 -0.948375 -1.000796 3 1 0 0.188318 -2.398732 0.093307 4 6 0 -1.226668 -0.787071 0.186499 5 1 0 -1.851298 -1.267327 0.910440 6 6 0 -1.565136 0.483489 -0.298309 7 1 0 -0.940505 0.963745 -1.022250 8 1 0 -2.448193 0.973334 0.055472 9 6 0 1.479490 -0.530391 0.293469 10 1 0 1.043219 -0.824099 1.225296 11 1 0 2.174313 -1.177707 -0.199585 12 6 0 1.140860 0.702089 -0.281202 13 1 0 1.577132 0.995797 -1.213030 14 6 0 0.230837 1.549892 0.364560 15 1 0 -0.205435 1.256184 1.296387 16 1 0 -0.027715 2.490917 -0.074214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7454698 4.0819036 2.4860864 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 234.5350392850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.494966718 A.U. after 14 cycles Convg = 0.6899D-08 -V/T = 2.0000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.00D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.63D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.42D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.18D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.56D-09 8.08D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 8.68D-12 4.14D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.18392 -11.17392 -11.16129 -11.16106 -11.16071 Alpha occ. eigenvalues -- -11.15726 -1.12961 -1.02713 -0.98522 -0.85837 Alpha occ. eigenvalues -- -0.78772 -0.75257 -0.67503 -0.64721 -0.62563 Alpha occ. eigenvalues -- -0.57762 -0.55286 -0.53846 -0.51843 -0.50787 Alpha occ. eigenvalues -- -0.43999 -0.29745 -0.27668 Alpha virt. eigenvalues -- 0.14369 0.16835 0.26877 0.28837 0.29225 Alpha virt. eigenvalues -- 0.30485 0.32226 0.36158 0.36896 0.37515 Alpha virt. eigenvalues -- 0.38643 0.40876 0.42507 0.52116 0.54435 Alpha virt. eigenvalues -- 0.56308 0.57912 0.87210 0.90258 0.92862 Alpha virt. eigenvalues -- 0.94930 0.97956 1.01572 1.01999 1.05351 Alpha virt. eigenvalues -- 1.06122 1.07935 1.14483 1.17151 1.22224 Alpha virt. eigenvalues -- 1.25061 1.25677 1.30165 1.32626 1.33713 Alpha virt. eigenvalues -- 1.37097 1.38011 1.39809 1.42870 1.43925 Alpha virt. eigenvalues -- 1.47167 1.56960 1.66893 1.69070 1.70739 Alpha virt. eigenvalues -- 1.73734 1.95941 2.06521 2.17760 2.35285 Alpha virt. eigenvalues -- 2.46642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.608889 0.430502 0.393313 0.365204 -0.037374 -0.100826 2 H 0.430502 0.498958 -0.015927 -0.045651 0.001700 0.002085 3 H 0.393313 -0.015927 0.459845 -0.044330 -0.000942 0.002569 4 C 0.365204 -0.045651 -0.044330 5.317775 0.407150 0.479451 5 H -0.037374 0.001700 -0.000942 0.407150 0.437706 -0.032183 6 C -0.100826 0.002085 0.002569 0.479451 -0.032183 5.401788 7 H 0.002214 0.001287 -0.000016 -0.051531 0.001498 0.420582 8 H 0.002699 0.000010 -0.000040 -0.047831 -0.001273 0.390463 9 C 0.048515 -0.107940 -0.018043 -0.055081 -0.000174 -0.007501 10 H -0.049303 0.006384 -0.003202 -0.009898 0.000606 0.001045 11 H -0.027767 -0.005333 -0.001362 0.002784 -0.000016 -0.000013 12 C -0.123649 -0.062388 0.004381 -0.027746 -0.000277 -0.055820 13 H 0.000149 0.002009 -0.000039 0.000357 0.000001 0.000282 14 C -0.017604 0.000696 0.000258 -0.031666 0.000093 -0.038748 15 H 0.000716 0.000244 -0.000013 -0.007624 0.000181 -0.012754 16 H 0.000149 -0.000032 0.000000 0.000966 -0.000011 -0.007316 7 8 9 10 11 12 1 C 0.002214 0.002699 0.048515 -0.049303 -0.027767 -0.123649 2 H 0.001287 0.000010 -0.107940 0.006384 -0.005333 -0.062388 3 H -0.000016 -0.000040 -0.018043 -0.003202 -0.001362 0.004381 4 C -0.051531 -0.047831 -0.055081 -0.009898 0.002784 -0.027746 5 H 0.001498 -0.001273 -0.000174 0.000606 -0.000016 -0.000277 6 C 0.420582 0.390463 -0.007501 0.001045 -0.000013 -0.055820 7 H 0.451975 -0.019539 0.000301 0.000078 -0.000015 -0.027068 8 H -0.019539 0.462529 0.000007 0.000011 0.000001 0.001223 9 C 0.000301 0.000007 5.657780 0.395452 0.393698 0.357264 10 H 0.000078 0.000011 0.395452 0.420458 -0.011781 -0.042066 11 H -0.000015 0.000001 0.393698 -0.011781 0.446697 -0.045717 12 C -0.027068 0.001223 0.357264 -0.042066 -0.045717 5.517780 13 H 0.000497 -0.000007 -0.039772 0.001466 -0.000466 0.404904 14 C -0.035791 0.001642 -0.109061 0.001598 0.002698 0.497311 15 H 0.000468 -0.000393 0.001582 0.001116 -0.000017 -0.049815 16 H -0.003043 -0.000138 0.002808 -0.000015 -0.000049 -0.049190 13 14 15 16 1 C 0.000149 -0.017604 0.000716 0.000149 2 H 0.002009 0.000696 0.000244 -0.000032 3 H -0.000039 0.000258 -0.000013 0.000000 4 C 0.000357 -0.031666 -0.007624 0.000966 5 H 0.000001 0.000093 0.000181 -0.000011 6 C 0.000282 -0.038748 -0.012754 -0.007316 7 H 0.000497 -0.035791 0.000468 -0.003043 8 H -0.000007 0.001642 -0.000393 -0.000138 9 C -0.039772 -0.109061 0.001582 0.002808 10 H 0.001466 0.001598 0.001116 -0.000015 11 H -0.000466 0.002698 -0.000017 -0.000049 12 C 0.404904 0.497311 -0.049815 -0.049190 13 H 0.428842 -0.030483 0.001464 -0.000954 14 C -0.030483 5.408782 0.402940 0.393731 15 H 0.001464 0.402940 0.424398 -0.016864 16 H -0.000954 0.393731 -0.016864 0.453181 Mulliken atomic charges: 1 1 C -0.495826 2 H 0.293395 3 H 0.223550 4 C -0.252328 5 H 0.223317 6 C -0.443105 7 H 0.258104 8 H 0.210637 9 C -0.519834 10 H 0.288053 11 H 0.246659 12 C -0.299126 13 H 0.231753 14 C -0.446397 15 H 0.254373 16 H 0.226776 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021119 4 C -0.029011 6 C 0.025636 9 C 0.014877 12 C -0.067373 14 C 0.034752 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.765879 2 H 0.246345 3 H 0.515287 4 C -0.547423 5 H 0.558944 6 C -0.858601 7 H 0.271795 8 H 0.570376 9 C -0.816784 10 H 0.305582 11 H 0.513169 12 C -0.503860 13 H 0.512679 14 C -0.856357 15 H 0.326626 16 H 0.528102 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004247 2 H 0.000000 3 H 0.000000 4 C 0.011521 5 H 0.000000 6 C -0.016431 7 H 0.000000 8 H 0.000000 9 C 0.001967 10 H 0.000000 11 H 0.000000 12 C 0.008819 13 H 0.000000 14 C -0.001629 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.0809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2436 Y= 0.0486 Z= 0.3731 Tot= 0.4483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3379 YY= -38.2620 ZZ= -39.7538 XY= -4.0601 XZ= -4.6996 YZ= -3.4676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5533 YY= 1.5225 ZZ= 0.0308 XY= -4.0601 XZ= -4.6996 YZ= -3.4676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5443 YYY= 1.1469 ZZZ= 1.9595 XYY= -0.8977 XXY= -2.7276 XXZ= -0.3721 XZZ= 1.7642 YZZ= 1.5788 YYZ= 1.4973 XYZ= 0.5509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.4645 YYYY= -312.4964 ZZZZ= -86.9999 XXXY= -16.4308 XXXZ= -22.6513 YYYX= -13.9358 YYYZ= -15.8487 ZZZX= -9.0501 ZZZY= -6.8085 XXYY= -114.5308 XXZZ= -77.7997 YYZZ= -70.8658 XXYZ= -3.8031 YYXZ= -6.7253 ZZXY= -0.9157 N-N= 2.345350392850D+02 E-N=-1.007156205698D+03 KE= 2.314882229656D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.331 -3.882 69.627 -4.815 -3.417 39.111 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004076178 -0.013093934 0.008296795 2 1 0.075734279 -0.018215899 0.054915695 3 1 0.008675820 -0.004447837 0.011756980 4 6 -0.003978408 0.040449232 0.041345209 5 1 -0.000302682 0.000640559 -0.004387633 6 6 0.024845506 -0.039825996 -0.011814215 7 1 0.040624108 0.006513415 0.021949891 8 1 -0.002647678 0.004229469 -0.000325278 9 6 0.020151989 0.013680239 -0.021590895 10 1 -0.041643991 -0.005162902 -0.023734272 11 1 -0.011024231 -0.003293795 -0.011461774 12 6 -0.060058303 0.061231176 -0.068848445 13 1 0.000443186 -0.000103271 0.004405157 14 6 -0.023609778 -0.050754832 0.012245377 15 1 -0.021034180 0.004854634 -0.007792505 16 1 -0.002099459 0.003299742 -0.004960087 ------------------------------------------------------------------- Cartesian Forces: Max 0.075734279 RMS 0.027805308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051768709 RMS 0.012730781 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06846 0.00414 0.00913 0.01105 0.01676 Eigenvalues --- 0.01928 0.02160 0.02516 0.02725 0.03072 Eigenvalues --- 0.03095 0.03590 0.03675 0.03941 0.05254 Eigenvalues --- 0.05619 0.06209 0.07906 0.08695 0.09120 Eigenvalues --- 0.09263 0.10594 0.11987 0.12248 0.12303 Eigenvalues --- 0.13889 0.15011 0.20437 0.29389 0.32692 Eigenvalues --- 0.35255 0.38878 0.39650 0.40475 0.40523 Eigenvalues --- 0.40699 0.40722 0.40826 0.40974 0.41710 Eigenvalues --- 0.44229 0.49478 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 0.42211 -0.30158 -0.25766 -0.19554 0.19315 D4 R15 R3 D2 A3 1 0.18104 -0.17132 -0.16236 -0.15730 -0.15669 RFO step: Lambda0=1.222404579D-02 Lambda=-7.77666017D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02792757 RMS(Int)= 0.00067639 Iteration 2 RMS(Cart)= 0.00072282 RMS(Int)= 0.00035730 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00035730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.01684 0.00000 -0.01335 -0.01327 2.00874 R2 2.02201 0.00187 0.00000 0.00123 0.00123 2.02324 R3 2.64826 0.00988 0.00000 -0.01825 -0.01816 2.63010 R4 3.55216 0.01825 0.00000 0.11688 0.11656 3.66872 R5 3.71340 0.03756 0.00000 0.10525 0.10522 3.81862 R6 3.10824 0.03214 0.00000 0.11708 0.11815 3.22639 R7 3.57835 0.04737 0.00000 0.14681 0.14623 3.72458 R8 2.02201 0.00264 0.00000 0.00281 0.00281 2.02481 R9 2.64826 -0.03989 0.00000 -0.01406 -0.01369 2.63457 R10 2.02201 -0.00106 0.00000 -0.01419 -0.01390 2.00811 R11 2.02201 0.00252 0.00000 0.00220 0.00220 2.02421 R12 3.60480 0.05177 0.00000 0.12245 0.12255 3.72735 R13 2.02201 -0.01253 0.00000 -0.00708 -0.00728 2.01472 R14 2.02201 0.00088 0.00000 0.00136 0.00136 2.02337 R15 2.64826 0.00350 0.00000 -0.02179 -0.02239 2.62587 R16 2.02201 0.00353 0.00000 0.00330 0.00330 2.02531 R17 2.64826 -0.04777 0.00000 -0.01743 -0.01757 2.63069 R18 2.02201 -0.00400 0.00000 -0.00074 -0.00074 2.02127 R19 2.02201 0.00111 0.00000 0.00094 0.00094 2.02295 A1 2.09440 -0.00033 0.00000 -0.01215 -0.01196 2.08244 A2 2.09440 -0.00204 0.00000 -0.00388 -0.00441 2.08999 A3 1.61919 0.00108 0.00000 -0.00703 -0.00668 1.61252 A4 2.09440 0.00237 0.00000 0.01603 0.01636 2.11075 A5 1.70033 0.00393 0.00000 0.00576 0.00557 1.70590 A6 1.44812 0.00554 0.00000 0.00294 0.00292 1.45104 A7 1.94042 -0.00214 0.00000 -0.02800 -0.02776 1.91267 A8 1.64486 0.00615 0.00000 0.00025 -0.00004 1.64482 A9 1.89111 -0.00314 0.00000 -0.02071 -0.02053 1.87057 A10 2.09440 -0.00392 0.00000 -0.00032 -0.00029 2.09411 A11 2.09440 0.00839 0.00000 0.00754 0.00716 2.10156 A12 2.09440 -0.00447 0.00000 -0.00722 -0.00719 2.08721 A13 2.09440 -0.00162 0.00000 0.02044 0.02002 2.11442 A14 2.09440 0.00441 0.00000 0.00269 0.00245 2.09684 A15 2.09440 -0.00280 0.00000 -0.02312 -0.02333 2.07107 A16 1.57530 0.01538 0.00000 -0.07127 -0.07032 1.50498 A17 1.67742 -0.00080 0.00000 0.00137 0.00136 1.67878 A18 1.66759 0.00482 0.00000 0.00583 0.00572 1.67330 A19 1.96733 0.00510 0.00000 -0.01958 -0.01935 1.94797 A20 1.41906 0.00248 0.00000 0.00064 0.00102 1.42008 A21 2.09440 -0.00650 0.00000 -0.01905 -0.01918 2.07521 A22 2.09440 0.00590 0.00000 0.01018 0.01006 2.10446 A23 2.09440 0.00060 0.00000 0.00887 0.00902 2.10341 A24 1.60536 -0.00160 0.00000 0.00099 0.00090 1.60626 A25 2.09594 -0.00067 0.00000 -0.02614 -0.02605 2.06988 A26 2.09440 0.00234 0.00000 -0.00036 -0.00049 2.09390 A27 2.09440 -0.00359 0.00000 0.00226 0.00210 2.09650 A28 2.09440 0.00125 0.00000 -0.00190 -0.00183 2.09256 A29 1.44834 0.00730 0.00000 0.00749 0.00751 1.45585 A30 1.87382 -0.00168 0.00000 0.05625 0.05621 1.93003 A31 1.39361 0.00676 0.00000 0.01001 0.00982 1.40343 A32 2.09440 0.00092 0.00000 -0.00020 -0.00151 2.09288 A33 2.09440 0.00398 0.00000 0.00846 0.00789 2.10229 A34 2.09440 -0.00490 0.00000 -0.00826 -0.00936 2.08503 D1 -2.11640 -0.00184 0.00000 0.00645 0.00624 -2.11016 D2 1.02519 0.01271 0.00000 0.00172 0.00162 1.02682 D3 -0.65935 0.00518 0.00000 0.00600 0.00605 -0.65331 D4 3.14159 -0.00535 0.00000 0.01761 0.01755 -3.12404 D5 0.00000 -0.00916 0.00000 -0.00947 -0.00941 -0.00941 D6 0.00000 0.00920 0.00000 0.01288 0.01285 0.01285 D7 -3.14159 0.00539 0.00000 -0.01419 -0.01410 3.12749 D8 -1.96454 0.00409 0.00000 0.01667 0.01684 -1.94770 D9 1.17705 0.00028 0.00000 -0.01040 -0.01012 1.16694 D10 -1.47178 -0.00076 0.00000 0.00907 0.00921 -1.46257 D11 1.66981 -0.00456 0.00000 -0.01800 -0.01775 1.65207 D12 0.96719 -0.00302 0.00000 0.00259 0.00263 0.96983 D13 3.07971 -0.00167 0.00000 0.01296 0.01317 3.09288 D14 -3.11263 0.00104 0.00000 0.01204 0.01240 -3.10023 D15 -1.00011 0.00239 0.00000 0.02242 0.02294 -0.97717 D16 -3.00359 -0.00007 0.00000 0.01013 0.01044 -2.99316 D17 -0.79148 -0.00001 0.00000 -0.00394 -0.00309 -0.79458 D18 0.00000 0.00223 0.00000 0.05894 0.05913 0.05913 D19 3.14159 0.00632 0.00000 0.01438 0.01396 -3.12763 D20 3.14159 -0.00158 0.00000 0.03187 0.03228 -3.10931 D21 0.00000 0.00252 0.00000 -0.01269 -0.01289 -0.01289 D22 -1.42773 0.00866 0.00000 -0.04475 -0.04534 -1.47307 D23 1.71386 0.00456 0.00000 -0.00019 -0.00083 1.71303 D24 2.00759 -0.00183 0.00000 0.00874 0.00869 2.01628 D25 -0.07454 -0.00486 0.00000 0.00484 0.00464 -0.06991 D26 -2.14169 -0.00153 0.00000 0.01285 0.01236 -2.12933 D27 -1.75130 0.01270 0.00000 0.00549 0.00545 -1.74584 D28 1.39029 0.00849 0.00000 -0.01692 -0.01721 1.37309 D29 3.14159 -0.00617 0.00000 -0.00315 -0.00302 3.13857 D30 0.00000 -0.01037 0.00000 -0.02557 -0.02568 -0.02568 D31 0.00000 0.01480 0.00000 0.01244 0.01245 0.01245 D32 3.14159 0.01059 0.00000 -0.00997 -0.01021 3.13138 D33 -0.67024 0.01081 0.00000 0.00027 -0.00011 -0.67035 D34 1.18031 0.01304 0.00000 0.06948 0.06903 1.24934 D35 -1.96129 -0.00072 0.00000 -0.01393 -0.01435 -1.97563 D36 -1.85055 0.01322 0.00000 -0.00009 0.00028 -1.85027 D37 0.00000 0.01545 0.00000 0.06912 0.06942 0.06942 D38 3.14159 0.00169 0.00000 -0.01429 -0.01396 3.12764 D39 1.29104 0.00901 0.00000 -0.02251 -0.02236 1.26868 D40 3.14159 0.01124 0.00000 0.04670 0.04678 -3.09481 D41 0.00000 -0.00252 0.00000 -0.03670 -0.03660 -0.03660 Item Value Threshold Converged? Maximum Force 0.051769 0.000450 NO RMS Force 0.012731 0.000300 NO Maximum Displacement 0.105833 0.001800 NO RMS Displacement 0.028122 0.001200 NO Predicted change in Energy=-2.460190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573963 -1.152910 0.027251 2 1 0 0.781287 -1.158748 0.735455 3 1 0 1.899784 -2.077820 -0.402485 4 6 0 2.169474 0.052419 -0.332790 5 1 0 2.957898 0.064494 -1.058272 6 6 0 1.725272 1.252224 0.221131 7 1 0 0.965265 1.266699 0.963689 8 1 0 2.178163 2.178667 -0.068670 9 6 0 -0.255785 -1.193884 -0.620358 10 1 0 0.291695 -1.158450 -1.534512 11 1 0 -0.504628 -2.147935 -0.202853 12 6 0 -0.655931 -0.021861 0.009799 13 1 0 -1.208308 -0.068827 0.927034 14 6 0 -0.317432 1.214216 -0.533781 15 1 0 0.196229 1.262238 -1.470750 16 1 0 -0.633777 2.120372 -0.059675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062978 0.000000 3 H 1.070650 1.841369 0.000000 4 C 1.391791 2.129587 2.148374 0.000000 5 H 2.139091 3.074316 2.477735 1.071486 0.000000 6 C 2.417674 2.639777 3.392424 1.394157 2.137040 7 H 2.664946 2.443100 3.731698 2.146032 3.082889 8 H 3.387279 3.706241 4.278623 2.142607 2.461102 9 C 1.941405 1.707332 2.339934 2.741870 3.478943 10 H 2.020729 2.322166 2.170870 2.537005 2.971705 11 H 2.315937 1.874164 2.413704 3.465439 4.197102 12 C 2.500400 1.970960 3.305847 2.847069 3.769349 13 H 3.118634 2.276646 3.932418 3.607114 4.616978 14 C 3.081463 2.906734 3.971245 2.752249 3.510661 15 H 3.158338 3.327283 3.898626 2.579208 3.038346 16 H 3.949183 3.658862 4.915412 3.494172 4.257224 6 7 8 9 10 6 C 0.000000 7 H 1.062644 0.000000 8 H 1.071164 1.835367 0.000000 9 C 3.258241 3.170905 4.195541 0.000000 10 H 3.308893 3.546273 4.104121 1.066146 0.000000 11 H 4.088189 3.896297 5.092628 1.070722 1.840252 12 C 2.708890 2.280038 3.588952 1.389551 2.138861 13 H 3.293838 2.551352 4.184596 2.137165 3.081639 14 C 2.178067 1.972430 2.715601 2.410444 2.646138 15 H 2.280468 2.553023 2.594944 2.638185 2.423409 16 H 2.529357 2.081578 2.812559 3.382534 3.712455 11 12 13 14 15 11 H 0.000000 12 C 2.142032 0.000000 13 H 2.468704 1.071749 0.000000 14 C 3.383580 1.392102 2.138654 0.000000 15 H 3.705137 2.137081 3.081205 1.069610 0.000000 16 H 4.272660 2.143474 2.469064 1.070499 1.848360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236880 -1.439461 -0.271559 2 1 0 0.413946 -1.047251 -1.014875 3 1 0 -0.063096 -2.424397 0.110530 4 6 0 -1.296799 -0.667607 0.195232 5 1 0 -1.945523 -1.052957 0.955984 6 6 0 -1.502970 0.620022 -0.297900 7 1 0 -0.892903 1.016132 -1.072578 8 1 0 -2.312439 1.215068 0.073682 9 6 0 1.443466 -0.642571 0.285627 10 1 0 1.010125 -0.901416 1.224713 11 1 0 2.076494 -1.352843 -0.205530 12 6 0 1.205825 0.602711 -0.283275 13 1 0 1.648626 0.853783 -1.226427 14 6 0 0.371658 1.515310 0.356473 15 1 0 -0.036047 1.282575 1.317554 16 1 0 0.195022 2.480888 -0.070642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7430534 4.0414839 2.4756653 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 234.1047895232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.519626903 A.U. after 14 cycles Convg = 0.9107D-08 -V/T = 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002824283 -0.009242770 0.003828286 2 1 0.062304217 -0.016294783 0.049657936 3 1 0.007078648 -0.003148578 0.009084758 4 6 0.001413356 0.026341780 0.033448676 5 1 -0.000936807 0.000440704 -0.003698357 6 6 0.013473768 -0.025677864 -0.013907311 7 1 0.032372262 0.003729427 0.023986809 8 1 -0.001956761 0.002980945 0.000098551 9 6 0.015762533 0.008773116 -0.015271330 10 1 -0.034462829 -0.003355356 -0.022358677 11 1 -0.008807360 -0.002291759 -0.008800083 12 6 -0.053017320 0.044404785 -0.055786021 13 1 0.001166914 -0.000238529 0.003448391 14 6 -0.011083484 -0.033674556 0.007853900 15 1 -0.018425859 0.004620844 -0.007062709 16 1 -0.002056996 0.002632595 -0.004522820 ------------------------------------------------------------------- Cartesian Forces: Max 0.062304217 RMS 0.022109679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041137073 RMS 0.009721832 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06935 0.00452 0.00915 0.01100 0.01677 Eigenvalues --- 0.01928 0.02157 0.02524 0.02724 0.03064 Eigenvalues --- 0.03095 0.03589 0.03660 0.03944 0.05188 Eigenvalues --- 0.05580 0.06150 0.07902 0.08695 0.09126 Eigenvalues --- 0.09252 0.10591 0.11999 0.12244 0.12299 Eigenvalues --- 0.13840 0.14973 0.20429 0.29385 0.32680 Eigenvalues --- 0.35231 0.38863 0.39646 0.40476 0.40523 Eigenvalues --- 0.40699 0.40722 0.40825 0.40974 0.41708 Eigenvalues --- 0.44230 0.49486 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 0.42353 -0.29790 -0.25542 -0.20082 0.19017 D4 R15 R3 A3 D2 1 0.18058 -0.17210 -0.16136 -0.15649 -0.15601 RFO step: Lambda0=5.057777630D-03 Lambda=-6.11738979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.02747390 RMS(Int)= 0.00068120 Iteration 2 RMS(Cart)= 0.00069948 RMS(Int)= 0.00035112 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00035112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00874 -0.01077 0.00000 -0.00934 -0.00908 1.99965 R2 2.02324 0.00123 0.00000 0.00107 0.00107 2.02430 R3 2.63010 0.00710 0.00000 -0.01286 -0.01277 2.61734 R4 3.66872 0.01454 0.00000 0.08159 0.08133 3.75006 R5 3.81862 0.03091 0.00000 0.11477 0.11472 3.93334 R6 3.22639 0.02792 0.00000 0.13021 0.13110 3.35749 R7 3.72458 0.03919 0.00000 0.15211 0.15163 3.87620 R8 2.02481 0.00182 0.00000 0.00217 0.00217 2.02698 R9 2.63457 -0.02622 0.00000 -0.00887 -0.00853 2.62604 R10 2.00811 -0.00013 0.00000 -0.00941 -0.00917 1.99894 R11 2.02421 0.00172 0.00000 0.00168 0.00168 2.02589 R12 3.72735 0.04114 0.00000 0.12432 0.12442 3.85177 R13 2.01472 -0.00810 0.00000 -0.00515 -0.00537 2.00935 R14 2.02337 0.00066 0.00000 0.00128 0.00128 2.02465 R15 2.62587 0.00331 0.00000 -0.01491 -0.01555 2.61032 R16 2.02531 0.00236 0.00000 0.00242 0.00242 2.02773 R17 2.63069 -0.03089 0.00000 -0.00989 -0.01001 2.62068 R18 2.02127 -0.00245 0.00000 0.00001 0.00001 2.02128 R19 2.02295 0.00083 0.00000 0.00097 0.00097 2.02392 A1 2.08244 -0.00047 0.00000 -0.00951 -0.00940 2.07304 A2 2.08999 -0.00127 0.00000 -0.00166 -0.00226 2.08773 A3 1.61252 0.00241 0.00000 0.01514 0.01562 1.62814 A4 2.11075 0.00179 0.00000 0.01125 0.01155 2.12231 A5 1.70590 0.00304 0.00000 0.00831 0.00811 1.71401 A6 1.45104 0.00423 0.00000 0.00726 0.00723 1.45826 A7 1.91267 -0.00218 0.00000 -0.02647 -0.02628 1.88639 A8 1.64482 0.00359 0.00000 -0.00453 -0.00473 1.64009 A9 1.87057 -0.00447 0.00000 -0.04055 -0.04024 1.83034 A10 2.09411 -0.00328 0.00000 -0.00174 -0.00167 2.09244 A11 2.10156 0.00649 0.00000 0.00643 0.00596 2.10752 A12 2.08721 -0.00330 0.00000 -0.00534 -0.00526 2.08195 A13 2.11442 -0.00094 0.00000 0.01565 0.01494 2.12936 A14 2.09684 0.00333 0.00000 0.00213 0.00186 2.09870 A15 2.07107 -0.00236 0.00000 -0.01979 -0.01999 2.05107 A16 1.50498 0.00791 0.00000 -0.07596 -0.07506 1.42992 A17 1.67878 -0.00007 0.00000 0.00525 0.00507 1.68385 A18 1.67330 0.00381 0.00000 0.00641 0.00626 1.67957 A19 1.94797 0.00511 0.00000 0.00718 0.00732 1.95530 A20 1.42008 0.00191 0.00000 0.00123 0.00180 1.42188 A21 2.07521 -0.00476 0.00000 -0.01372 -0.01404 2.06117 A22 2.10446 0.00407 0.00000 0.00706 0.00659 2.11105 A23 2.10341 0.00047 0.00000 0.00609 0.00609 2.10951 A24 1.60626 -0.00187 0.00000 -0.00800 -0.00798 1.59828 A25 2.06988 -0.00057 0.00000 -0.02029 -0.02044 2.04945 A26 2.09390 0.00152 0.00000 -0.00014 -0.00031 2.09359 A27 2.09650 -0.00229 0.00000 0.00155 0.00139 2.09789 A28 2.09256 0.00070 0.00000 -0.00193 -0.00190 2.09066 A29 1.45585 0.00514 0.00000 0.00495 0.00503 1.46088 A30 1.93003 0.00044 0.00000 0.05456 0.05454 1.98457 A31 1.40343 0.00510 0.00000 0.01033 0.01014 1.41357 A32 2.09288 0.00037 0.00000 -0.00177 -0.00298 2.08990 A33 2.10229 0.00297 0.00000 0.00613 0.00568 2.10796 A34 2.08503 -0.00419 0.00000 -0.01003 -0.01102 2.07401 D1 -2.11016 -0.00209 0.00000 -0.00487 -0.00505 -2.11521 D2 1.02682 0.00954 0.00000 0.01550 0.01526 1.04208 D3 -0.65331 0.00412 0.00000 0.01214 0.01194 -0.64136 D4 -3.12404 -0.00440 0.00000 0.00071 0.00053 -3.12352 D5 -0.00941 -0.00798 0.00000 -0.02724 -0.02729 -0.03669 D6 0.01285 0.00741 0.00000 0.02137 0.02137 0.03422 D7 3.12749 0.00383 0.00000 -0.00658 -0.00644 3.12105 D8 -1.94770 0.00398 0.00000 0.02427 0.02443 -1.92327 D9 1.16694 0.00040 0.00000 -0.00368 -0.00338 1.16355 D10 -1.46257 0.00032 0.00000 0.01541 0.01558 -1.44699 D11 1.65207 -0.00327 0.00000 -0.01254 -0.01223 1.63984 D12 0.96983 -0.00204 0.00000 0.00248 0.00262 0.97245 D13 3.09288 -0.00085 0.00000 0.01091 0.01108 3.10396 D14 -3.10023 0.00072 0.00000 0.00839 0.00877 -3.09146 D15 -0.97717 0.00191 0.00000 0.01682 0.01723 -0.95994 D16 -2.99316 -0.00046 0.00000 0.00063 0.00084 -2.99232 D17 -0.79458 -0.00116 0.00000 -0.01624 -0.01539 -0.80997 D18 0.05913 0.00388 0.00000 0.06522 0.06538 0.12451 D19 -3.12763 0.00471 0.00000 0.01194 0.01155 -3.11608 D20 -3.10931 0.00032 0.00000 0.03744 0.03779 -3.07152 D21 -0.01289 0.00115 0.00000 -0.01584 -0.01604 -0.02893 D22 -1.47307 0.00413 0.00000 -0.04932 -0.04987 -1.52295 D23 1.71303 0.00317 0.00000 0.00265 0.00203 1.71506 D24 2.01628 -0.00133 0.00000 0.00760 0.00746 2.02374 D25 -0.06991 -0.00365 0.00000 0.00332 0.00311 -0.06680 D26 -2.12933 -0.00089 0.00000 0.01011 0.00962 -2.11971 D27 -1.74584 0.00936 0.00000 0.01177 0.01194 -1.73390 D28 1.37309 0.00527 0.00000 -0.01459 -0.01463 1.35846 D29 3.13857 -0.00584 0.00000 -0.02054 -0.02048 3.11809 D30 -0.02568 -0.00993 0.00000 -0.04690 -0.04705 -0.07273 D31 0.01245 0.01174 0.00000 0.02325 0.02323 0.03568 D32 3.13138 0.00765 0.00000 -0.00311 -0.00334 3.12804 D33 -0.67035 0.00805 0.00000 0.00622 0.00586 -0.66449 D34 1.24934 0.01151 0.00000 0.07201 0.07157 1.32091 D35 -1.97563 -0.00051 0.00000 -0.00756 -0.00793 -1.98356 D36 -1.85027 0.00960 0.00000 0.00295 0.00327 -1.84699 D37 0.06942 0.01306 0.00000 0.06874 0.06899 0.13841 D38 3.12764 0.00105 0.00000 -0.01083 -0.01051 3.11712 D39 1.26868 0.00552 0.00000 -0.02336 -0.02323 1.24545 D40 -3.09481 0.00898 0.00000 0.04243 0.04248 -3.05233 D41 -0.03660 -0.00304 0.00000 -0.03714 -0.03702 -0.07362 Item Value Threshold Converged? Maximum Force 0.041137 0.000450 NO RMS Force 0.009722 0.000300 NO Maximum Displacement 0.107045 0.001800 NO RMS Displacement 0.027631 0.001200 NO Predicted change in Energy=-2.211918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600953 -1.159940 0.038682 2 1 0 0.833822 -1.182635 0.767188 3 1 0 1.928798 -2.083466 -0.393889 4 6 0 2.169153 0.051324 -0.319522 5 1 0 2.935436 0.081256 -1.069494 6 6 0 1.713690 1.241414 0.234861 7 1 0 1.005422 1.259046 1.020334 8 1 0 2.143499 2.176445 -0.065605 9 6 0 -0.268690 -1.183771 -0.626063 10 1 0 0.256585 -1.164008 -1.550352 11 1 0 -0.530962 -2.137797 -0.215041 12 6 0 -0.662665 -0.013163 -0.007585 13 1 0 -1.210857 -0.052369 0.914010 14 6 0 -0.301849 1.214238 -0.542861 15 1 0 0.171805 1.256728 -1.500947 16 1 0 -0.620971 2.127593 -0.083504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058171 0.000000 3 H 1.071214 1.832640 0.000000 4 C 1.385035 2.118184 2.149565 0.000000 5 H 2.132949 3.063920 2.481086 1.072634 0.000000 6 C 2.411991 2.633165 3.390638 1.389641 2.130721 7 H 2.677647 2.460759 3.745001 2.146643 3.078884 8 H 3.381819 3.700300 4.277933 2.140391 2.454542 9 C 1.984444 1.776706 2.385857 2.750001 3.473234 10 H 2.081435 2.388418 2.231391 2.578738 2.993018 11 H 2.359161 1.933842 2.466852 3.477612 4.203594 12 C 2.537953 2.051198 3.339321 2.849676 3.752719 13 H 3.146297 2.340891 3.961488 3.599558 4.598249 14 C 3.097672 2.958206 3.984072 2.740091 3.470015 15 H 3.202063 3.396056 3.933129 2.614988 3.034064 16 H 3.969856 3.714528 4.932615 3.485885 4.219918 6 7 8 9 10 6 C 0.000000 7 H 1.057791 0.000000 8 H 1.072053 1.821017 0.000000 9 C 3.248468 3.209570 4.174185 0.000000 10 H 3.331095 3.611146 4.113824 1.063303 0.000000 11 H 4.081659 3.927489 5.078165 1.071397 1.830724 12 C 2.698112 2.336161 3.559819 1.381323 2.132978 13 H 3.269265 2.577403 4.144751 2.130627 3.076070 14 C 2.160553 2.038270 2.670832 2.399681 2.642525 15 H 2.321782 2.655519 2.606466 2.629732 2.422724 16 H 2.517402 2.148951 2.764960 3.373960 3.708961 11 12 13 14 15 11 H 0.000000 12 C 2.138797 0.000000 13 H 2.466987 1.073028 0.000000 14 C 3.375811 1.386803 2.133790 0.000000 15 H 3.697328 2.130515 3.075306 1.069618 0.000000 16 H 4.268367 2.142508 2.468853 1.071012 1.842836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349566 -1.440994 -0.265649 2 1 0 0.295743 -1.120324 -1.040551 3 1 0 -0.233239 -2.431414 0.125549 4 6 0 -1.331600 -0.585374 0.205357 5 1 0 -1.977307 -0.899828 1.002054 6 6 0 -1.451277 0.704443 -0.297784 7 1 0 -0.880720 1.039411 -1.123123 8 1 0 -2.199345 1.367772 0.089111 9 6 0 1.414488 -0.712686 0.278133 10 1 0 1.006501 -0.942690 1.232732 11 1 0 2.008862 -1.458797 -0.209646 12 6 0 1.241557 0.536152 -0.286271 13 1 0 1.678549 0.757837 -1.240882 14 6 0 0.456155 1.486181 0.349190 15 1 0 0.088594 1.297051 1.335705 16 1 0 0.333824 2.464641 -0.068802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311146 4.0229955 2.4726674 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 233.7871540171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.541835041 A.U. after 13 cycles Convg = 0.4203D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003418107 -0.006226962 0.000528137 2 1 0.051055384 -0.014318420 0.044803387 3 1 0.005992910 -0.002053370 0.007063191 4 6 0.005995026 0.015916112 0.027037133 5 1 -0.001318468 0.000331688 -0.003030038 6 6 0.003760225 -0.015036210 -0.016247175 7 1 0.025698720 0.001514699 0.024637657 8 1 -0.000957112 0.001964101 0.000462012 9 6 0.012677009 0.005147445 -0.010841772 10 1 -0.028231312 -0.002093544 -0.020644112 11 1 -0.007027125 -0.001493090 -0.006716373 12 6 -0.046746396 0.031601461 -0.045042268 13 1 0.001636866 -0.000334059 0.002718749 14 6 -0.001213030 -0.021202528 0.005292080 15 1 -0.015772143 0.004271679 -0.006081137 16 1 -0.002132448 0.002010997 -0.003939470 ------------------------------------------------------------------- Cartesian Forces: Max 0.051055384 RMS 0.017928685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032051436 RMS 0.007451446 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06988 0.00634 0.00928 0.01093 0.01677 Eigenvalues --- 0.01930 0.02154 0.02525 0.02718 0.03037 Eigenvalues --- 0.03103 0.03584 0.03643 0.03940 0.04994 Eigenvalues --- 0.05555 0.06096 0.07893 0.08689 0.09119 Eigenvalues --- 0.09233 0.10579 0.11935 0.12217 0.12297 Eigenvalues --- 0.13739 0.14886 0.20407 0.29358 0.32650 Eigenvalues --- 0.35179 0.38817 0.39635 0.40476 0.40523 Eigenvalues --- 0.40699 0.40722 0.40823 0.40974 0.41702 Eigenvalues --- 0.44222 0.49480 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 0.42758 -0.29250 -0.25418 -0.20603 0.18519 D4 R15 R3 D18 D2 1 0.18076 -0.17121 -0.15981 0.15774 -0.15540 RFO step: Lambda0=1.574415207D-03 Lambda=-4.95914279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02660880 RMS(Int)= 0.00072698 Iteration 2 RMS(Cart)= 0.00068363 RMS(Int)= 0.00036647 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00036647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99965 -0.00610 0.00000 -0.00472 -0.00429 1.99537 R2 2.02430 0.00075 0.00000 0.00090 0.00090 2.02520 R3 2.61734 0.00509 0.00000 -0.00686 -0.00682 2.61052 R4 3.75006 0.01130 0.00000 0.04930 0.04898 3.79904 R5 3.93334 0.02513 0.00000 0.11932 0.11927 4.05261 R6 3.35749 0.02417 0.00000 0.13990 0.14067 3.49816 R7 3.87620 0.03205 0.00000 0.15386 0.15350 4.02970 R8 2.02698 0.00119 0.00000 0.00160 0.00160 2.02858 R9 2.62604 -0.01611 0.00000 -0.00487 -0.00466 2.62138 R10 1.99894 0.00140 0.00000 -0.00216 -0.00200 1.99694 R11 2.02589 0.00120 0.00000 0.00122 0.00122 2.02711 R12 3.85177 0.03163 0.00000 0.11813 0.11825 3.97002 R13 2.00935 -0.00471 0.00000 -0.00276 -0.00291 2.00645 R14 2.02465 0.00047 0.00000 0.00114 0.00114 2.02579 R15 2.61032 0.00322 0.00000 -0.00684 -0.00749 2.60283 R16 2.02773 0.00151 0.00000 0.00160 0.00160 2.02933 R17 2.62068 -0.01853 0.00000 -0.00373 -0.00379 2.61688 R18 2.02128 -0.00137 0.00000 0.00044 0.00044 2.02172 R19 2.02392 0.00066 0.00000 0.00121 0.00121 2.02512 A1 2.07304 -0.00054 0.00000 -0.00694 -0.00711 2.06593 A2 2.08773 -0.00071 0.00000 0.00126 0.00040 2.08813 A3 1.62814 0.00345 0.00000 0.03526 0.03568 1.66382 A4 2.12231 0.00112 0.00000 0.00507 0.00526 2.12757 A5 1.71401 0.00241 0.00000 0.01106 0.01081 1.72482 A6 1.45826 0.00325 0.00000 0.01178 0.01177 1.47003 A7 1.88639 -0.00217 0.00000 -0.02384 -0.02376 1.86263 A8 1.64009 0.00173 0.00000 -0.00866 -0.00876 1.63132 A9 1.83034 -0.00533 0.00000 -0.05626 -0.05573 1.77461 A10 2.09244 -0.00266 0.00000 -0.00342 -0.00326 2.08918 A11 2.10752 0.00492 0.00000 0.00553 0.00487 2.11238 A12 2.08195 -0.00241 0.00000 -0.00342 -0.00325 2.07869 A13 2.12936 -0.00106 0.00000 0.00580 0.00474 2.13410 A14 2.09870 0.00242 0.00000 0.00187 0.00154 2.10025 A15 2.05107 -0.00152 0.00000 -0.01283 -0.01309 2.03799 A16 1.42992 0.00231 0.00000 -0.07650 -0.07589 1.35403 A17 1.68385 0.00055 0.00000 0.00882 0.00852 1.69237 A18 1.67957 0.00280 0.00000 0.00632 0.00614 1.68571 A19 1.95530 0.00500 0.00000 0.02930 0.02930 1.98460 A20 1.42188 0.00162 0.00000 0.00325 0.00399 1.42588 A21 2.06117 -0.00343 0.00000 -0.00909 -0.00975 2.05142 A22 2.11105 0.00251 0.00000 0.00329 0.00234 2.11339 A23 2.10951 0.00019 0.00000 0.00250 0.00229 2.11180 A24 1.59828 -0.00188 0.00000 -0.01459 -0.01444 1.58384 A25 2.04945 -0.00075 0.00000 -0.01669 -0.01709 2.03236 A26 2.09359 0.00094 0.00000 0.00029 0.00006 2.09365 A27 2.09789 -0.00134 0.00000 0.00105 0.00092 2.09881 A28 2.09066 0.00022 0.00000 -0.00260 -0.00264 2.08802 A29 1.46088 0.00364 0.00000 0.00471 0.00479 1.46568 A30 1.98457 0.00165 0.00000 0.04709 0.04705 2.03162 A31 1.41357 0.00375 0.00000 0.01161 0.01149 1.42506 A32 2.08990 0.00017 0.00000 -0.00125 -0.00230 2.08760 A33 2.10796 0.00190 0.00000 0.00223 0.00189 2.10985 A34 2.07401 -0.00347 0.00000 -0.01111 -0.01193 2.06208 D1 -2.11521 -0.00243 0.00000 -0.01607 -0.01642 -2.13162 D2 1.04208 0.00707 0.00000 0.02713 0.02670 1.06878 D3 -0.64136 0.00316 0.00000 0.01659 0.01605 -0.62532 D4 -3.12352 -0.00379 0.00000 -0.01564 -0.01588 -3.13940 D5 -0.03669 -0.00712 0.00000 -0.04382 -0.04399 -0.08068 D6 0.03422 0.00601 0.00000 0.02894 0.02893 0.06315 D7 3.12105 0.00267 0.00000 0.00075 0.00082 3.12186 D8 -1.92327 0.00388 0.00000 0.03029 0.03050 -1.89278 D9 1.16355 0.00054 0.00000 0.00210 0.00238 1.16594 D10 -1.44699 0.00112 0.00000 0.02033 0.02042 -1.42657 D11 1.63984 -0.00222 0.00000 -0.00786 -0.00769 1.63214 D12 0.97245 -0.00119 0.00000 0.00220 0.00254 0.97499 D13 3.10396 -0.00032 0.00000 0.00781 0.00796 3.11192 D14 -3.09146 0.00040 0.00000 0.00349 0.00386 -3.08759 D15 -0.95994 0.00127 0.00000 0.00910 0.00928 -0.95067 D16 -2.99232 -0.00081 0.00000 -0.00874 -0.00865 -3.00097 D17 -0.80997 -0.00207 0.00000 -0.02800 -0.02727 -0.83724 D18 0.12451 0.00528 0.00000 0.07101 0.07111 0.19562 D19 -3.11608 0.00326 0.00000 0.00742 0.00720 -3.10888 D20 -3.07152 0.00196 0.00000 0.04299 0.04316 -3.02837 D21 -0.02893 -0.00007 0.00000 -0.02060 -0.02075 -0.04968 D22 -1.52295 0.00056 0.00000 -0.05374 -0.05400 -1.57695 D23 1.71506 0.00232 0.00000 0.00743 0.00701 1.72207 D24 2.02374 -0.00066 0.00000 0.00815 0.00792 2.03167 D25 -0.06680 -0.00266 0.00000 0.00159 0.00138 -0.06542 D26 -2.11971 -0.00050 0.00000 0.00655 0.00609 -2.11362 D27 -1.73390 0.00675 0.00000 0.01686 0.01726 -1.71664 D28 1.35846 0.00279 0.00000 -0.01299 -0.01278 1.34568 D29 3.11809 -0.00547 0.00000 -0.03498 -0.03493 3.08316 D30 -0.07273 -0.00944 0.00000 -0.06482 -0.06497 -0.13770 D31 0.03568 0.00922 0.00000 0.03190 0.03185 0.06753 D32 3.12804 0.00526 0.00000 0.00206 0.00181 3.12985 D33 -0.66449 0.00595 0.00000 0.01411 0.01378 -0.65071 D34 1.32091 0.00997 0.00000 0.07125 0.07084 1.39175 D35 -1.98356 -0.00037 0.00000 -0.00219 -0.00251 -1.98607 D36 -1.84699 0.00687 0.00000 0.00861 0.00891 -1.83809 D37 0.13841 0.01090 0.00000 0.06575 0.06596 0.20437 D38 3.11712 0.00055 0.00000 -0.00769 -0.00739 3.10974 D39 1.24545 0.00293 0.00000 -0.02110 -0.02096 1.22449 D40 -3.05233 0.00696 0.00000 0.03604 0.03609 -3.01624 D41 -0.07362 -0.00338 0.00000 -0.03741 -0.03726 -0.11087 Item Value Threshold Converged? Maximum Force 0.032051 0.000450 NO RMS Force 0.007451 0.000300 NO Maximum Displacement 0.100606 0.001800 NO RMS Displacement 0.026713 0.001200 NO Predicted change in Energy=-1.953763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618129 -1.166603 0.051502 2 1 0 0.885451 -1.205673 0.810836 3 1 0 1.954352 -2.088356 -0.379594 4 6 0 2.164744 0.049925 -0.308519 5 1 0 2.908215 0.091011 -1.081773 6 6 0 1.699826 1.234345 0.243983 7 1 0 1.045474 1.251385 1.073573 8 1 0 2.111852 2.175081 -0.065752 9 6 0 -0.271845 -1.176967 -0.633665 10 1 0 0.219965 -1.166915 -1.574606 11 1 0 -0.551057 -2.130225 -0.230523 12 6 0 -0.666876 -0.006195 -0.025088 13 1 0 -1.210491 -0.039836 0.900415 14 6 0 -0.285754 1.216717 -0.551290 15 1 0 0.152474 1.259183 -1.526344 16 1 0 -0.611291 2.134018 -0.102940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055903 0.000000 3 H 1.071690 1.827240 0.000000 4 C 1.381428 2.113309 2.149782 0.000000 5 H 2.128433 3.058584 2.480434 1.073480 0.000000 6 C 2.410036 2.634049 3.390276 1.387176 2.127215 7 H 2.686863 2.476242 3.753882 2.146264 3.076002 8 H 3.379994 3.701617 4.277873 2.139631 2.451497 9 C 2.010364 1.851146 2.418912 2.747354 3.452731 10 H 2.144549 2.476835 2.298958 2.620276 3.008646 11 H 2.390287 2.000695 2.510189 3.483492 4.198223 12 C 2.563914 2.132425 3.366289 2.846322 3.729250 13 H 3.160909 2.400036 3.981343 3.586334 4.572738 14 C 3.109396 3.015806 3.996382 2.724937 3.427837 15 H 3.243791 3.474937 3.970872 2.644737 3.025950 16 H 3.986009 3.772103 4.948485 3.477366 4.185560 6 7 8 9 10 6 C 0.000000 7 H 1.056734 0.000000 8 H 1.072700 1.813405 0.000000 9 C 3.236075 3.247597 4.152200 0.000000 10 H 3.356085 3.680013 4.126114 1.061766 0.000000 11 H 4.075777 3.960413 5.064967 1.072000 1.824554 12 C 2.685631 2.391800 3.532838 1.377361 2.129498 13 H 3.244131 2.605113 4.108199 2.127799 3.072823 14 C 2.138995 2.100845 2.627304 2.395142 2.642845 15 H 2.351377 2.749014 2.609858 2.629021 2.427517 16 H 2.504202 2.215421 2.723706 3.370388 3.708497 11 12 13 14 15 11 H 0.000000 12 C 2.137082 0.000000 13 H 2.466496 1.073874 0.000000 14 C 3.372729 1.384795 2.131082 0.000000 15 H 3.696241 2.127507 3.071528 1.069849 0.000000 16 H 4.266577 2.142350 2.468077 1.071649 1.837050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417397 -1.441872 -0.261166 2 1 0 0.199915 -1.177610 -1.076042 3 1 0 -0.339398 -2.434216 0.135934 4 6 0 -1.344221 -0.535403 0.215967 5 1 0 -1.970907 -0.802305 1.045658 6 6 0 -1.414002 0.752183 -0.295412 7 1 0 -0.896701 1.040558 -1.170583 8 1 0 -2.117881 1.456307 0.103901 9 6 0 1.393936 -0.752595 0.273187 10 1 0 1.026906 -0.957326 1.248237 11 1 0 1.971179 -1.516105 -0.209540 12 6 0 1.259511 0.497416 -0.289418 13 1 0 1.684635 0.699594 -1.254612 14 6 0 0.498711 1.467930 0.340617 15 1 0 0.172138 1.312555 1.347487 16 1 0 0.410887 2.452591 -0.073101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7103444 4.0230212 2.4748714 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 233.5311472135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.561402437 A.U. after 13 cycles Convg = 0.2641D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005355609 -0.003685272 -0.001776390 2 1 0.042147792 -0.012278356 0.039713780 3 1 0.005020101 -0.001263977 0.005556683 4 6 0.009435106 0.008857277 0.021959345 5 1 -0.001572067 0.000283677 -0.002512483 6 6 -0.003851383 -0.008561188 -0.016637103 7 1 0.021180900 0.000400373 0.022824300 8 1 -0.000072094 0.001220362 0.000775082 9 6 0.010575775 0.003425318 -0.007370304 10 1 -0.022785854 -0.001325060 -0.018396411 11 1 -0.005433084 -0.000945076 -0.005117949 12 6 -0.040703168 0.022524602 -0.037169315 13 1 0.001914817 -0.000474327 0.002176994 14 6 0.004847982 -0.013380510 0.004369852 15 1 -0.013245647 0.003746267 -0.005089973 16 1 -0.002103568 0.001455890 -0.003306110 ------------------------------------------------------------------- Cartesian Forces: Max 0.042147792 RMS 0.014934202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026000631 RMS 0.005832437 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07022 0.00830 0.01015 0.01099 0.01678 Eigenvalues --- 0.01941 0.02158 0.02507 0.02709 0.03013 Eigenvalues --- 0.03106 0.03569 0.03655 0.03930 0.04824 Eigenvalues --- 0.05548 0.06071 0.07872 0.08676 0.09083 Eigenvalues --- 0.09209 0.10557 0.11823 0.12177 0.12248 Eigenvalues --- 0.13647 0.14807 0.20368 0.29319 0.32587 Eigenvalues --- 0.35105 0.38758 0.39617 0.40476 0.40522 Eigenvalues --- 0.40699 0.40721 0.40822 0.40974 0.41691 Eigenvalues --- 0.44203 0.49458 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 -0.42966 0.28908 0.25193 0.21051 -0.18303 D4 R15 D18 R3 D2 1 -0.18068 0.17105 -0.16015 0.15885 0.15336 RFO step: Lambda0=3.514816613D-04 Lambda=-4.04269688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02589380 RMS(Int)= 0.00082117 Iteration 2 RMS(Cart)= 0.00070888 RMS(Int)= 0.00041753 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00041753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99537 -0.00315 0.00000 -0.00114 -0.00057 1.99479 R2 2.02520 0.00043 0.00000 0.00075 0.00075 2.02595 R3 2.61052 0.00334 0.00000 -0.00288 -0.00289 2.60763 R4 3.79904 0.00837 0.00000 0.02447 0.02410 3.82314 R5 4.05261 0.02009 0.00000 0.11673 0.11673 4.16934 R6 3.49816 0.02060 0.00000 0.14544 0.14610 3.64426 R7 4.02970 0.02600 0.00000 0.15506 0.15477 4.18447 R8 2.02858 0.00073 0.00000 0.00109 0.00109 2.02968 R9 2.62138 -0.00946 0.00000 -0.00268 -0.00256 2.61882 R10 1.99694 0.00193 0.00000 0.00238 0.00247 1.99941 R11 2.02711 0.00082 0.00000 0.00089 0.00089 2.02800 R12 3.97002 0.02394 0.00000 0.11048 0.11060 4.08062 R13 2.00645 -0.00229 0.00000 -0.00004 -0.00012 2.00633 R14 2.02579 0.00033 0.00000 0.00101 0.00101 2.02680 R15 2.60283 0.00251 0.00000 -0.00197 -0.00264 2.60019 R16 2.02933 0.00092 0.00000 0.00098 0.00098 2.03031 R17 2.61688 -0.01101 0.00000 -0.00137 -0.00138 2.61550 R18 2.02172 -0.00064 0.00000 0.00086 0.00086 2.02258 R19 2.02512 0.00050 0.00000 0.00133 0.00133 2.02645 A1 2.06593 -0.00069 0.00000 -0.00679 -0.00727 2.05866 A2 2.08813 -0.00030 0.00000 0.00316 0.00196 2.09009 A3 1.66382 0.00408 0.00000 0.05037 0.05068 1.71450 A4 2.12757 0.00057 0.00000 0.00045 0.00050 2.12807 A5 1.72482 0.00191 0.00000 0.01161 0.01132 1.73614 A6 1.47003 0.00250 0.00000 0.01396 0.01395 1.48398 A7 1.86263 -0.00201 0.00000 -0.02044 -0.02045 1.84218 A8 1.63132 0.00055 0.00000 -0.01073 -0.01075 1.62057 A9 1.77461 -0.00561 0.00000 -0.06606 -0.06536 1.70925 A10 2.08918 -0.00198 0.00000 -0.00402 -0.00379 2.08539 A11 2.11238 0.00339 0.00000 0.00327 0.00245 2.11483 A12 2.07869 -0.00163 0.00000 -0.00140 -0.00119 2.07751 A13 2.13410 -0.00122 0.00000 -0.00305 -0.00436 2.12974 A14 2.10025 0.00165 0.00000 0.00144 0.00102 2.10126 A15 2.03799 -0.00094 0.00000 -0.00793 -0.00831 2.02968 A16 1.35403 -0.00109 0.00000 -0.07418 -0.07386 1.28017 A17 1.69237 0.00080 0.00000 0.00973 0.00935 1.70173 A18 1.68571 0.00207 0.00000 0.00711 0.00689 1.69260 A19 1.98460 0.00461 0.00000 0.04226 0.04215 2.02675 A20 1.42588 0.00136 0.00000 0.00480 0.00565 1.43153 A21 2.05142 -0.00253 0.00000 -0.00728 -0.00820 2.04322 A22 2.11339 0.00133 0.00000 -0.00070 -0.00201 2.11138 A23 2.11180 -0.00005 0.00000 -0.00036 -0.00073 2.11107 A24 1.58384 -0.00178 0.00000 -0.01897 -0.01872 1.56512 A25 2.03236 -0.00103 0.00000 -0.01605 -0.01663 2.01572 A26 2.09365 0.00054 0.00000 -0.00012 -0.00042 2.09323 A27 2.09881 -0.00075 0.00000 0.00068 0.00058 2.09939 A28 2.08802 -0.00004 0.00000 -0.00290 -0.00302 2.08500 A29 1.46568 0.00271 0.00000 0.00646 0.00653 1.47221 A30 2.03162 0.00208 0.00000 0.03856 0.03850 2.07012 A31 1.42506 0.00276 0.00000 0.01284 0.01279 1.43785 A32 2.08760 0.00000 0.00000 -0.00136 -0.00230 2.08530 A33 2.10985 0.00105 0.00000 -0.00073 -0.00099 2.10887 A34 2.06208 -0.00276 0.00000 -0.01143 -0.01212 2.04996 D1 -2.13162 -0.00254 0.00000 -0.02330 -0.02381 -2.15543 D2 1.06878 0.00543 0.00000 0.03665 0.03608 1.10486 D3 -0.62532 0.00246 0.00000 0.01914 0.01828 -0.60703 D4 -3.13940 -0.00338 0.00000 -0.02785 -0.02813 3.11566 D5 -0.08068 -0.00653 0.00000 -0.05819 -0.05844 -0.13913 D6 0.06315 0.00492 0.00000 0.03454 0.03448 0.09763 D7 3.12186 0.00178 0.00000 0.00419 0.00417 3.12603 D8 -1.89278 0.00369 0.00000 0.03527 0.03555 -1.85723 D9 1.16594 0.00054 0.00000 0.00493 0.00523 1.17117 D10 -1.42657 0.00163 0.00000 0.02474 0.02471 -1.40185 D11 1.63214 -0.00152 0.00000 -0.00560 -0.00561 1.62654 D12 0.97499 -0.00062 0.00000 0.00141 0.00191 0.97690 D13 3.11192 -0.00005 0.00000 0.00467 0.00479 3.11671 D14 -3.08759 0.00011 0.00000 -0.00098 -0.00065 -3.08825 D15 -0.95067 0.00068 0.00000 0.00228 0.00223 -0.94844 D16 -3.00097 -0.00108 0.00000 -0.01657 -0.01661 -3.01758 D17 -0.83724 -0.00257 0.00000 -0.03714 -0.03650 -0.87374 D18 0.19562 0.00604 0.00000 0.07579 0.07580 0.27142 D19 -3.10888 0.00216 0.00000 0.00401 0.00395 -3.10493 D20 -3.02837 0.00289 0.00000 0.04550 0.04549 -2.98287 D21 -0.04968 -0.00098 0.00000 -0.02627 -0.02636 -0.07603 D22 -1.57695 -0.00162 0.00000 -0.05597 -0.05593 -1.63288 D23 1.72207 0.00189 0.00000 0.01258 0.01234 1.73441 D24 2.03167 -0.00013 0.00000 0.00812 0.00781 2.03947 D25 -0.06542 -0.00187 0.00000 -0.00007 -0.00031 -0.06573 D26 -2.11362 -0.00030 0.00000 0.00300 0.00260 -2.11102 D27 -1.71664 0.00495 0.00000 0.02153 0.02210 -1.69454 D28 1.34568 0.00113 0.00000 -0.01276 -0.01239 1.33329 D29 3.08316 -0.00493 0.00000 -0.04252 -0.04241 3.04076 D30 -0.13770 -0.00874 0.00000 -0.07681 -0.07689 -0.21460 D31 0.06753 0.00721 0.00000 0.03760 0.03750 0.10504 D32 3.12985 0.00340 0.00000 0.00331 0.00302 3.13287 D33 -0.65071 0.00450 0.00000 0.02131 0.02100 -0.62971 D34 1.39175 0.00850 0.00000 0.06969 0.06926 1.46101 D35 -1.98607 -0.00026 0.00000 0.00168 0.00138 -1.98469 D36 -1.83809 0.00507 0.00000 0.01571 0.01603 -1.82206 D37 0.20437 0.00907 0.00000 0.06409 0.06429 0.26866 D38 3.10974 0.00031 0.00000 -0.00391 -0.00359 3.10615 D39 1.22449 0.00130 0.00000 -0.01834 -0.01818 1.20631 D40 -3.01624 0.00530 0.00000 0.03003 0.03009 -2.98616 D41 -0.11087 -0.00346 0.00000 -0.03797 -0.03779 -0.14867 Item Value Threshold Converged? Maximum Force 0.026001 0.000450 NO RMS Force 0.005832 0.000300 NO Maximum Displacement 0.097068 0.001800 NO RMS Displacement 0.025996 0.001200 NO Predicted change in Energy=-1.685812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627101 -1.171999 0.065568 2 1 0 0.936601 -1.225611 0.862203 3 1 0 1.974827 -2.092123 -0.360844 4 6 0 2.158435 0.048153 -0.299174 5 1 0 2.878738 0.094565 -1.094541 6 6 0 1.684467 1.229534 0.248723 7 1 0 1.086468 1.243031 1.121458 8 1 0 2.083660 2.173788 -0.068644 9 6 0 -0.267935 -1.171883 -0.642842 10 1 0 0.184145 -1.166726 -1.603473 11 1 0 -0.564959 -2.123970 -0.248334 12 6 0 -0.670445 -0.000614 -0.043351 13 1 0 -1.209093 -0.031457 0.885752 14 6 0 -0.270492 1.220313 -0.558136 15 1 0 0.136879 1.267095 -1.546777 16 1 0 -0.605232 2.138799 -0.117373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055600 0.000000 3 H 1.072087 1.823348 0.000000 4 C 1.379900 2.112854 2.149023 0.000000 5 H 2.125237 3.056732 2.477292 1.074058 0.000000 6 C 2.409189 2.638825 3.389585 1.385819 2.125746 7 H 2.690642 2.486738 3.756281 2.143604 3.072760 8 H 3.379460 3.706500 4.277292 2.139406 2.451078 9 C 2.023118 1.928458 2.440563 2.737492 3.421911 10 H 2.206320 2.578607 2.367917 2.659877 3.018393 11 H 2.410376 2.072444 2.542476 3.483902 4.182943 12 C 2.581225 2.214327 3.387134 2.840842 3.702804 13 H 3.165048 2.455720 3.992204 3.570802 4.543985 14 C 3.116572 3.075221 4.006572 2.709373 3.387136 15 H 3.281707 3.557573 4.008596 2.670022 3.016145 16 H 3.997269 3.828325 4.961520 3.470116 4.155935 6 7 8 9 10 6 C 0.000000 7 H 1.058041 0.000000 8 H 1.073170 1.810261 0.000000 9 C 3.220801 3.283134 4.129554 0.000000 10 H 3.379890 3.747848 4.137982 1.061704 0.000000 11 H 4.068534 3.992522 5.051554 1.072534 1.820405 12 C 2.672860 2.447483 3.509096 1.375963 2.126999 13 H 3.220029 2.636186 4.076297 2.126722 3.070210 14 C 2.114940 2.159373 2.586648 2.393697 2.645257 15 H 2.370708 2.832274 2.607091 2.632411 2.434940 16 H 2.490685 2.280121 2.689561 3.369050 3.709192 11 12 13 14 15 11 H 0.000000 12 C 2.135834 0.000000 13 H 2.465698 1.074395 0.000000 14 C 3.371486 1.384062 2.129017 0.000000 15 H 3.698358 2.125828 3.068399 1.070304 0.000000 16 H 4.264969 2.141685 2.465951 1.072352 1.831336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463879 -1.441092 -0.258241 2 1 0 0.111018 -1.226350 -1.117119 3 1 0 -0.417025 -2.434401 0.142398 4 6 0 -1.348320 -0.499495 0.226817 5 1 0 -1.948524 -0.731561 1.086760 6 6 0 -1.382946 0.785669 -0.290531 7 1 0 -0.925894 1.031877 -1.212451 8 1 0 -2.052462 1.517815 0.118621 9 6 0 1.374233 -0.781730 0.270523 10 1 0 1.055745 -0.960531 1.267424 11 1 0 1.943205 -1.555824 -0.206318 12 6 0 1.271173 0.469713 -0.292101 13 1 0 1.682589 0.654659 -1.267220 14 6 0 0.524781 1.455385 0.329974 15 1 0 0.236215 1.330750 1.353081 16 1 0 0.464885 2.442867 -0.083825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6883201 4.0353200 2.4810517 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 233.3664656254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.578247662 A.U. after 12 cycles Convg = 0.4538D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007487334 -0.001867797 -0.003249855 2 1 0.034834842 -0.010171927 0.034220273 3 1 0.004135352 -0.000762375 0.004341680 4 6 0.011689446 0.004258753 0.017668323 5 1 -0.001740292 0.000279903 -0.002137875 6 6 -0.008735097 -0.004855408 -0.015197662 7 1 0.017627737 0.000151328 0.019357333 8 1 0.000599087 0.000719905 0.000991699 9 6 0.008997556 0.002499961 -0.004956592 10 1 -0.017897772 -0.000937659 -0.015545677 11 1 -0.004075872 -0.000628960 -0.003873714 12 6 -0.035058406 0.016002883 -0.030667120 13 1 0.002009248 -0.000598335 0.001783346 14 6 0.007876002 -0.008287189 0.004059860 15 1 -0.010836472 0.003192880 -0.004115750 16 1 -0.001938024 0.001004038 -0.002678266 ------------------------------------------------------------------- Cartesian Forces: Max 0.035058406 RMS 0.012525801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020909190 RMS 0.004603473 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07030 0.00876 0.01078 0.01238 0.01677 Eigenvalues --- 0.01961 0.02175 0.02477 0.02697 0.02996 Eigenvalues --- 0.03104 0.03551 0.03673 0.03916 0.04718 Eigenvalues --- 0.05532 0.06044 0.07834 0.08657 0.09027 Eigenvalues --- 0.09178 0.10525 0.11713 0.12120 0.12150 Eigenvalues --- 0.13561 0.14735 0.20298 0.29259 0.32458 Eigenvalues --- 0.34985 0.38679 0.39591 0.40475 0.40521 Eigenvalues --- 0.40698 0.40720 0.40819 0.40974 0.41677 Eigenvalues --- 0.44178 0.49430 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 -0.42992 0.28842 0.24812 0.21538 -0.18326 D4 R15 D18 R3 D32 1 -0.17965 0.17109 -0.16352 0.15811 0.15020 RFO step: Lambda0=3.463286200D-05 Lambda=-3.22735021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02525600 RMS(Int)= 0.00090955 Iteration 2 RMS(Cart)= 0.00073652 RMS(Int)= 0.00047465 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00047465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99479 -0.00132 0.00000 0.00184 0.00250 1.99730 R2 2.02595 0.00027 0.00000 0.00079 0.00079 2.02674 R3 2.60763 0.00214 0.00000 0.00002 -0.00001 2.60763 R4 3.82314 0.00593 0.00000 0.00648 0.00613 3.82927 R5 4.16934 0.01560 0.00000 0.10903 0.10912 4.27846 R6 3.64426 0.01717 0.00000 0.14964 0.15013 3.79439 R7 4.18447 0.02091 0.00000 0.15837 0.15814 4.34261 R8 2.02968 0.00043 0.00000 0.00068 0.00068 2.03036 R9 2.61882 -0.00500 0.00000 -0.00103 -0.00099 2.61783 R10 1.99941 0.00190 0.00000 0.00508 0.00512 2.00453 R11 2.02800 0.00056 0.00000 0.00075 0.00075 2.02875 R12 4.08062 0.01781 0.00000 0.10285 0.10298 4.18360 R13 2.00633 -0.00075 0.00000 0.00239 0.00234 2.00867 R14 2.02680 0.00026 0.00000 0.00103 0.00103 2.02783 R15 2.60019 0.00195 0.00000 0.00140 0.00070 2.60089 R16 2.03031 0.00055 0.00000 0.00058 0.00058 2.03089 R17 2.61550 -0.00621 0.00000 -0.00010 -0.00009 2.61541 R18 2.02258 -0.00018 0.00000 0.00123 0.00123 2.02381 R19 2.02645 0.00036 0.00000 0.00137 0.00137 2.02782 A1 2.05866 -0.00079 0.00000 -0.00786 -0.00862 2.05004 A2 2.09009 -0.00010 0.00000 0.00305 0.00146 2.09155 A3 1.71450 0.00425 0.00000 0.06182 0.06205 1.77655 A4 2.12807 0.00015 0.00000 -0.00308 -0.00320 2.12487 A5 1.73614 0.00147 0.00000 0.01105 0.01073 1.74686 A6 1.48398 0.00189 0.00000 0.01460 0.01457 1.49855 A7 1.84218 -0.00167 0.00000 -0.01641 -0.01646 1.82572 A8 1.62057 -0.00005 0.00000 -0.01062 -0.01056 1.61002 A9 1.70925 -0.00530 0.00000 -0.07169 -0.07094 1.63831 A10 2.08539 -0.00135 0.00000 -0.00387 -0.00363 2.08175 A11 2.11483 0.00208 0.00000 0.00042 -0.00054 2.11429 A12 2.07751 -0.00101 0.00000 0.00013 0.00034 2.07784 A13 2.12974 -0.00128 0.00000 -0.00974 -0.01122 2.11852 A14 2.10126 0.00101 0.00000 0.00034 -0.00019 2.10107 A15 2.02968 -0.00063 0.00000 -0.00551 -0.00602 2.02366 A16 1.28017 -0.00271 0.00000 -0.06972 -0.06960 1.21057 A17 1.70173 0.00082 0.00000 0.00932 0.00891 1.71064 A18 1.69260 0.00157 0.00000 0.00884 0.00858 1.70118 A19 2.02675 0.00395 0.00000 0.04771 0.04749 2.07423 A20 1.43153 0.00116 0.00000 0.00647 0.00736 1.43889 A21 2.04322 -0.00192 0.00000 -0.00744 -0.00848 2.03473 A22 2.11138 0.00052 0.00000 -0.00435 -0.00587 2.10551 A23 2.11107 -0.00025 0.00000 -0.00292 -0.00340 2.10767 A24 1.56512 -0.00155 0.00000 -0.02114 -0.02081 1.54431 A25 2.01572 -0.00129 0.00000 -0.01810 -0.01880 1.99693 A26 2.09323 0.00026 0.00000 -0.00107 -0.00146 2.09177 A27 2.09939 -0.00045 0.00000 0.00021 0.00014 2.09953 A28 2.08500 -0.00016 0.00000 -0.00301 -0.00324 2.08176 A29 1.47221 0.00214 0.00000 0.00987 0.00995 1.48216 A30 2.07012 0.00201 0.00000 0.02999 0.02993 2.10005 A31 1.43785 0.00204 0.00000 0.01381 0.01383 1.45168 A32 2.08530 -0.00016 0.00000 -0.00207 -0.00294 2.08236 A33 2.10887 0.00049 0.00000 -0.00277 -0.00298 2.10589 A34 2.04996 -0.00214 0.00000 -0.01145 -0.01203 2.03793 D1 -2.15543 -0.00242 0.00000 -0.02783 -0.02846 -2.18389 D2 1.10486 0.00433 0.00000 0.04557 0.04486 1.14972 D3 -0.60703 0.00187 0.00000 0.02038 0.01930 -0.58774 D4 3.11566 -0.00304 0.00000 -0.03732 -0.03761 3.07805 D5 -0.13913 -0.00600 0.00000 -0.07159 -0.07189 -0.21101 D6 0.09763 0.00406 0.00000 0.03940 0.03930 0.13693 D7 3.12603 0.00110 0.00000 0.00513 0.00502 3.13105 D8 -1.85723 0.00338 0.00000 0.03959 0.03995 -1.81728 D9 1.17117 0.00042 0.00000 0.00532 0.00567 1.17684 D10 -1.40185 0.00186 0.00000 0.02881 0.02869 -1.37316 D11 1.62654 -0.00110 0.00000 -0.00546 -0.00558 1.62096 D12 0.97690 -0.00028 0.00000 0.00068 0.00128 0.97818 D13 3.11671 0.00002 0.00000 0.00188 0.00196 3.11867 D14 -3.08825 -0.00011 0.00000 -0.00441 -0.00417 -3.09242 D15 -0.94844 0.00019 0.00000 -0.00321 -0.00349 -0.95193 D16 -3.01758 -0.00128 0.00000 -0.02386 -0.02399 -3.04157 D17 -0.87374 -0.00273 0.00000 -0.04468 -0.04407 -0.91781 D18 0.27142 0.00610 0.00000 0.07911 0.07905 0.35047 D19 -3.10493 0.00138 0.00000 0.00180 0.00184 -3.10308 D20 -2.98287 0.00313 0.00000 0.04474 0.04460 -2.93828 D21 -0.07603 -0.00159 0.00000 -0.03257 -0.03261 -0.10864 D22 -1.63288 -0.00265 0.00000 -0.05585 -0.05561 -1.68848 D23 1.73441 0.00167 0.00000 0.01771 0.01758 1.75199 D24 2.03947 0.00011 0.00000 0.00678 0.00638 2.04586 D25 -0.06573 -0.00135 0.00000 -0.00274 -0.00301 -0.06874 D26 -2.11102 -0.00026 0.00000 -0.00102 -0.00136 -2.11238 D27 -1.69454 0.00369 0.00000 0.02540 0.02605 -1.66849 D28 1.33329 0.00007 0.00000 -0.01415 -0.01368 1.31961 D29 3.04076 -0.00415 0.00000 -0.04482 -0.04460 2.99615 D30 -0.21460 -0.00776 0.00000 -0.08437 -0.08434 -0.29894 D31 0.10504 0.00561 0.00000 0.04147 0.04133 0.14636 D32 3.13287 0.00200 0.00000 0.00192 0.00159 3.13446 D33 -0.62971 0.00345 0.00000 0.02725 0.02689 -0.60282 D34 1.46101 0.00703 0.00000 0.06770 0.06722 1.52823 D35 -1.98469 -0.00021 0.00000 0.00396 0.00363 -1.98106 D36 -1.82206 0.00394 0.00000 0.02372 0.02406 -1.79800 D37 0.26866 0.00752 0.00000 0.06417 0.06440 0.33305 D38 3.10615 0.00028 0.00000 0.00043 0.00080 3.10695 D39 1.20631 0.00037 0.00000 -0.01552 -0.01533 1.19097 D40 -2.98616 0.00395 0.00000 0.02493 0.02500 -2.96116 D41 -0.14867 -0.00329 0.00000 -0.03880 -0.03860 -0.18727 Item Value Threshold Converged? Maximum Force 0.020909 0.000450 NO RMS Force 0.004603 0.000300 NO Maximum Displacement 0.105629 0.001800 NO RMS Displacement 0.025368 0.001200 NO Predicted change in Energy=-1.411456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629549 -1.176071 0.080300 2 1 0 0.988503 -1.241187 0.918099 3 1 0 1.989970 -2.094961 -0.339226 4 6 0 2.152328 0.045845 -0.290831 5 1 0 2.849124 0.093080 -1.107299 6 6 0 1.668802 1.225988 0.250016 7 1 0 1.128978 1.234765 1.163089 8 1 0 2.060133 2.171925 -0.073424 9 6 0 -0.259359 -1.167785 -0.653248 10 1 0 0.150621 -1.164249 -1.633939 11 1 0 -0.573733 -2.118568 -0.267654 12 6 0 -0.675483 0.003748 -0.062786 13 1 0 -1.209021 -0.027281 0.869607 14 6 0 -0.257310 1.224581 -0.562978 15 1 0 0.123325 1.279029 -1.562527 16 1 0 -0.603258 2.142036 -0.126987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.056923 0.000000 3 H 1.072503 1.820092 0.000000 4 C 1.379897 2.114817 2.147499 0.000000 5 H 2.123323 3.056864 2.472975 1.074419 0.000000 6 C 2.408367 2.645013 3.388075 1.385298 2.125781 7 H 2.689820 2.492005 3.753043 2.138845 3.068715 8 H 3.379070 3.712256 4.275732 2.139155 2.452143 9 C 2.026360 2.007904 2.453109 2.724055 3.385057 10 H 2.264064 2.687166 2.434278 2.697239 3.023267 11 H 2.421534 2.148579 2.564811 3.480895 4.160811 12 C 2.593379 2.298009 3.403767 2.837303 3.677206 13 H 3.162310 2.510982 3.996263 3.556773 4.515661 14 C 3.120445 3.134589 4.014933 2.696264 3.350599 15 H 3.315887 3.640539 4.045322 2.693475 3.007272 16 H 4.004776 3.882281 4.972124 3.466139 4.132576 6 7 8 9 10 6 C 0.000000 7 H 1.060749 0.000000 8 H 1.073569 1.809498 0.000000 9 C 3.203723 3.316445 4.107299 0.000000 10 H 3.401087 3.812587 4.148674 1.062944 0.000000 11 H 4.059926 4.023816 5.038185 1.073080 1.817181 12 C 2.662215 2.504846 3.490659 1.376334 2.124897 13 H 3.199444 2.673038 4.051319 2.126428 3.067419 14 C 2.090662 2.213867 2.551012 2.394070 2.649505 15 H 2.382567 2.905560 2.601137 2.638207 2.444474 16 H 2.478615 2.342665 2.664097 3.368996 3.710897 11 12 13 14 15 11 H 0.000000 12 C 2.134607 0.000000 13 H 2.463825 1.074701 0.000000 14 C 3.371051 1.384014 2.127255 0.000000 15 H 3.702196 2.124538 3.065431 1.070956 0.000000 16 H 4.263028 2.140471 2.462942 1.073076 1.825782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508362 -1.434836 -0.256685 2 1 0 0.013397 -1.268446 -1.160659 3 1 0 -0.495927 -2.428902 0.145735 4 6 0 -1.352922 -0.461958 0.237627 5 1 0 -1.923672 -0.663269 1.125374 6 6 0 -1.349794 0.821601 -0.283444 7 1 0 -0.956092 1.025615 -1.247066 8 1 0 -1.986729 1.578498 0.133656 9 6 0 1.347890 -0.815605 0.269636 10 1 0 1.080017 -0.966294 1.287175 11 1 0 1.906800 -1.601379 -0.201195 12 6 0 1.284684 0.438453 -0.293959 13 1 0 1.683172 0.603192 -1.278362 14 6 0 0.554036 1.442515 0.317195 15 1 0 0.299314 1.349218 1.353225 16 1 0 0.526525 2.430746 -0.100100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6680935 4.0514569 2.4882796 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 233.2404420067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.592316799 A.U. after 12 cycles Convg = 0.6740D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009029265 -0.000757123 -0.003923323 2 1 0.028406314 -0.008079777 0.028157792 3 1 0.003299762 -0.000462747 0.003294444 4 6 0.012487551 0.001530945 0.013793989 5 1 -0.001825730 0.000299974 -0.001861602 6 6 -0.010681145 -0.002957737 -0.012401313 7 1 0.014235220 0.000450986 0.014985690 8 1 0.000987582 0.000408457 0.001065759 9 6 0.007524540 0.001809377 -0.003308489 10 1 -0.013320916 -0.000803559 -0.012244264 11 1 -0.002973810 -0.000460466 -0.002894288 12 6 -0.029437480 0.011401996 -0.024734540 13 1 0.001915843 -0.000665435 0.001469785 14 6 0.008534720 -0.005040988 0.003808366 15 1 -0.008494983 0.002678464 -0.003155326 16 1 -0.001628203 0.000647632 -0.002052679 ------------------------------------------------------------------- Cartesian Forces: Max 0.029437480 RMS 0.010294155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016535236 RMS 0.003582979 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07008 0.00889 0.01078 0.01392 0.01675 Eigenvalues --- 0.01988 0.02213 0.02445 0.02685 0.02989 Eigenvalues --- 0.03094 0.03534 0.03678 0.03901 0.04665 Eigenvalues --- 0.05497 0.06010 0.07771 0.08630 0.08955 Eigenvalues --- 0.09140 0.10482 0.11601 0.12018 0.12043 Eigenvalues --- 0.13474 0.14662 0.20195 0.29168 0.32234 Eigenvalues --- 0.34815 0.38567 0.39558 0.40473 0.40519 Eigenvalues --- 0.40697 0.40718 0.40815 0.40973 0.41660 Eigenvalues --- 0.44145 0.49406 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 -0.42919 0.28887 0.24387 0.22003 -0.18419 D4 R15 D18 R3 R9 1 -0.17828 0.17129 -0.16671 0.15743 -0.15061 RFO step: Lambda0=2.681865168D-07 Lambda=-2.44372800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.02465784 RMS(Int)= 0.00096531 Iteration 2 RMS(Cart)= 0.00075296 RMS(Int)= 0.00051926 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00051925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99730 -0.00025 0.00000 0.00437 0.00513 2.00243 R2 2.02674 0.00022 0.00000 0.00097 0.00097 2.02770 R3 2.60763 0.00147 0.00000 0.00214 0.00211 2.60974 R4 3.82927 0.00399 0.00000 -0.00486 -0.00514 3.82413 R5 4.27846 0.01150 0.00000 0.09615 0.09635 4.37481 R6 3.79439 0.01379 0.00000 0.15363 0.15390 3.94829 R7 4.34261 0.01654 0.00000 0.16518 0.16500 4.50761 R8 2.03036 0.00024 0.00000 0.00040 0.00040 2.03075 R9 2.61783 -0.00213 0.00000 0.00064 0.00065 2.61849 R10 2.00453 0.00156 0.00000 0.00645 0.00644 2.01096 R11 2.02875 0.00040 0.00000 0.00084 0.00084 2.02959 R12 4.18360 0.01290 0.00000 0.09521 0.09536 4.27896 R13 2.00867 0.00013 0.00000 0.00433 0.00423 2.01290 R14 2.02783 0.00024 0.00000 0.00119 0.00119 2.02902 R15 2.60089 0.00169 0.00000 0.00356 0.00281 2.60370 R16 2.03089 0.00034 0.00000 0.00036 0.00036 2.03125 R17 2.61541 -0.00317 0.00000 0.00097 0.00098 2.61639 R18 2.02381 0.00006 0.00000 0.00149 0.00149 2.02530 R19 2.02782 0.00024 0.00000 0.00135 0.00135 2.02917 A1 2.05004 -0.00079 0.00000 -0.00959 -0.01060 2.03944 A2 2.09155 -0.00009 0.00000 0.00064 -0.00136 2.09019 A3 1.77655 0.00400 0.00000 0.07063 0.07086 1.84742 A4 2.12487 -0.00012 0.00000 -0.00573 -0.00602 2.11886 A5 1.74686 0.00106 0.00000 0.00989 0.00952 1.75639 A6 1.49855 0.00135 0.00000 0.01356 0.01349 1.51204 A7 1.82572 -0.00120 0.00000 -0.01215 -0.01216 1.81356 A8 1.61002 -0.00022 0.00000 -0.00858 -0.00844 1.60158 A9 1.63831 -0.00455 0.00000 -0.07480 -0.07411 1.56419 A10 2.08175 -0.00082 0.00000 -0.00331 -0.00312 2.07863 A11 2.11429 0.00106 0.00000 -0.00248 -0.00352 2.11078 A12 2.07784 -0.00057 0.00000 0.00075 0.00090 2.07874 A13 2.11852 -0.00114 0.00000 -0.01324 -0.01482 2.10370 A14 2.10107 0.00048 0.00000 -0.00172 -0.00231 2.09876 A15 2.02366 -0.00054 0.00000 -0.00567 -0.00626 2.01740 A16 1.21057 -0.00303 0.00000 -0.06395 -0.06388 1.14669 A17 1.71064 0.00071 0.00000 0.00862 0.00822 1.71886 A18 1.70118 0.00124 0.00000 0.01130 0.01099 1.71216 A19 2.07423 0.00306 0.00000 0.04577 0.04544 2.11967 A20 1.43889 0.00100 0.00000 0.00842 0.00933 1.44821 A21 2.03473 -0.00149 0.00000 -0.00885 -0.00985 2.02488 A22 2.10551 0.00007 0.00000 -0.00691 -0.00845 2.09706 A23 2.10767 -0.00037 0.00000 -0.00519 -0.00572 2.10196 A24 1.54431 -0.00122 0.00000 -0.02101 -0.02063 1.52368 A25 1.99693 -0.00145 0.00000 -0.02235 -0.02307 1.97386 A26 2.09177 0.00007 0.00000 -0.00270 -0.00319 2.08858 A27 2.09953 -0.00033 0.00000 -0.00016 -0.00025 2.09928 A28 2.08176 -0.00018 0.00000 -0.00309 -0.00343 2.07834 A29 1.48216 0.00179 0.00000 0.01465 0.01474 1.49690 A30 2.10005 0.00163 0.00000 0.02229 0.02225 2.12230 A31 1.45168 0.00146 0.00000 0.01386 0.01392 1.46560 A32 2.08236 -0.00029 0.00000 -0.00302 -0.00385 2.07851 A33 2.10589 0.00018 0.00000 -0.00422 -0.00441 2.10148 A34 2.03793 -0.00162 0.00000 -0.01153 -0.01202 2.02591 D1 -2.18389 -0.00213 0.00000 -0.03040 -0.03110 -2.21500 D2 1.14972 0.00353 0.00000 0.05365 0.05278 1.20250 D3 -0.58774 0.00135 0.00000 0.02014 0.01891 -0.56882 D4 3.07805 -0.00266 0.00000 -0.04420 -0.04447 3.03358 D5 -0.21101 -0.00536 0.00000 -0.08383 -0.08411 -0.29513 D6 0.13693 0.00332 0.00000 0.04395 0.04380 0.18073 D7 3.13105 0.00062 0.00000 0.00431 0.00416 3.13521 D8 -1.81728 0.00295 0.00000 0.04362 0.04401 -1.77327 D9 1.17684 0.00024 0.00000 0.00398 0.00437 1.18120 D10 -1.37316 0.00187 0.00000 0.03331 0.03315 -1.34001 D11 1.62096 -0.00083 0.00000 -0.00633 -0.00649 1.61447 D12 0.97818 -0.00010 0.00000 0.00080 0.00142 0.97960 D13 3.11867 0.00000 0.00000 0.00036 0.00041 3.11908 D14 -3.09242 -0.00025 0.00000 -0.00612 -0.00603 -3.09845 D15 -0.95193 -0.00015 0.00000 -0.00656 -0.00704 -0.95897 D16 -3.04157 -0.00138 0.00000 -0.03054 -0.03075 -3.07232 D17 -0.91781 -0.00258 0.00000 -0.05045 -0.04986 -0.96767 D18 0.35047 0.00551 0.00000 0.08037 0.08026 0.43072 D19 -3.10308 0.00086 0.00000 0.00091 0.00101 -3.10207 D20 -2.93828 0.00279 0.00000 0.04049 0.04028 -2.89800 D21 -0.10864 -0.00186 0.00000 -0.03897 -0.03897 -0.14761 D22 -1.68848 -0.00278 0.00000 -0.05368 -0.05335 -1.74183 D23 1.75199 0.00149 0.00000 0.02171 0.02162 1.77361 D24 2.04586 0.00011 0.00000 0.00388 0.00341 2.04927 D25 -0.06874 -0.00108 0.00000 -0.00734 -0.00766 -0.07640 D26 -2.11238 -0.00031 0.00000 -0.00578 -0.00605 -2.11843 D27 -1.66849 0.00275 0.00000 0.02756 0.02824 -1.64025 D28 1.31961 -0.00055 0.00000 -0.01753 -0.01702 1.30258 D29 2.99615 -0.00318 0.00000 -0.04241 -0.04211 2.95404 D30 -0.29894 -0.00648 0.00000 -0.08749 -0.08737 -0.38631 D31 0.14636 0.00430 0.00000 0.04371 0.04351 0.18987 D32 3.13446 0.00100 0.00000 -0.00137 -0.00175 3.13271 D33 -0.60282 0.00259 0.00000 0.03086 0.03040 -0.57242 D34 1.52823 0.00551 0.00000 0.06515 0.06460 1.59283 D35 -1.98106 -0.00021 0.00000 0.00452 0.00413 -1.97693 D36 -1.79800 0.00318 0.00000 0.03155 0.03190 -1.76610 D37 0.33305 0.00611 0.00000 0.06584 0.06610 0.39916 D38 3.10695 0.00038 0.00000 0.00521 0.00563 3.11258 D39 1.19097 -0.00008 0.00000 -0.01325 -0.01308 1.17789 D40 -2.96116 0.00285 0.00000 0.02105 0.02112 -2.94004 D41 -0.18727 -0.00287 0.00000 -0.03958 -0.03935 -0.22661 Item Value Threshold Converged? Maximum Force 0.016535 0.000450 NO RMS Force 0.003583 0.000300 NO Maximum Displacement 0.108998 0.001800 NO RMS Displacement 0.024766 0.001200 NO Predicted change in Energy=-1.122298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627229 -1.179154 0.094842 2 1 0 1.042899 -1.252272 0.975779 3 1 0 2.000214 -2.097138 -0.316922 4 6 0 2.147885 0.042906 -0.282902 5 1 0 2.820247 0.088255 -1.119980 6 6 0 1.653840 1.222980 0.249409 7 1 0 1.172610 1.228185 1.198522 8 1 0 2.042048 2.168980 -0.079044 9 6 0 -0.248588 -1.164344 -0.664251 10 1 0 0.121114 -1.161424 -1.663214 11 1 0 -0.579507 -2.113689 -0.287298 12 6 0 -0.683635 0.007095 -0.083864 13 1 0 -1.212448 -0.026880 0.851333 14 6 0 -0.246653 1.229269 -0.565809 15 1 0 0.110878 1.294129 -1.574076 16 1 0 -0.604965 2.143995 -0.132311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.059640 0.000000 3 H 1.073015 1.816955 0.000000 4 C 1.381016 2.117252 2.145403 0.000000 5 H 2.122595 3.057480 2.468461 1.074629 0.000000 6 C 2.407249 2.650987 3.385836 1.385644 2.126813 7 H 2.687019 2.493814 3.746902 2.133229 3.064246 8 H 3.378212 3.716977 4.272950 2.138446 2.453275 9 C 2.023642 2.089346 2.459237 2.710344 3.345809 10 H 2.315050 2.796824 2.493808 2.731937 3.023594 11 H 2.426741 2.229261 2.579944 3.477009 4.135245 12 C 2.603692 2.385323 3.418356 2.838733 3.654766 13 H 3.156545 2.569758 3.996496 3.547280 4.490207 14 C 3.122242 3.193350 4.021858 2.687249 3.318870 15 H 3.346899 3.722174 4.080528 2.717000 3.000169 16 H 4.009689 3.934202 4.980787 3.466329 4.115049 6 7 8 9 10 6 C 0.000000 7 H 1.064155 0.000000 8 H 1.074012 1.809197 0.000000 9 C 3.186428 3.348720 4.086628 0.000000 10 H 3.419468 3.873682 4.158266 1.065183 0.000000 11 H 4.050834 4.055330 5.025652 1.073712 1.814063 12 C 2.655793 2.565389 3.478954 1.377819 2.123065 13 H 3.184347 2.717394 4.034743 2.125993 3.064070 14 C 2.067968 2.264326 2.521537 2.395638 2.656119 15 H 2.389746 2.969667 2.594205 2.645956 2.457192 16 H 2.469044 2.401999 2.647667 3.369729 3.714384 11 12 13 14 15 11 H 0.000000 12 C 2.133062 0.000000 13 H 2.460054 1.074891 0.000000 14 C 3.371013 1.384534 2.125785 0.000000 15 H 3.707513 2.123308 3.062493 1.071745 0.000000 16 H 4.260580 2.138896 2.459531 1.073792 1.820272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566289 -1.418364 -0.256102 2 1 0 -0.107329 -1.301889 -1.204061 3 1 0 -0.600158 -2.412145 0.147152 4 6 0 -1.363501 -0.409678 0.248092 5 1 0 -1.903684 -0.577826 1.161742 6 6 0 -1.306541 0.872164 -0.275019 7 1 0 -0.976977 1.034339 -1.273775 8 1 0 -1.904846 1.656747 0.149200 9 6 0 1.308111 -0.865740 0.269598 10 1 0 1.088518 -0.988213 1.304680 11 1 0 1.846667 -1.669543 -0.195927 12 6 0 1.305287 0.391317 -0.294480 13 1 0 1.693132 0.529795 -1.287350 14 6 0 0.601124 1.422959 0.302850 15 1 0 0.376386 1.363104 1.349056 16 1 0 0.619155 2.409677 -0.120343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6509870 4.0639083 2.4937153 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 233.0903725301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603483132 A.U. after 13 cycles Convg = 0.2082D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009333644 -0.000208856 -0.003657242 2 1 0.022286422 -0.006142958 0.021511961 3 1 0.002472103 -0.000285287 0.002322284 4 6 0.011561681 0.000207256 0.010119060 5 1 -0.001796634 0.000328385 -0.001621978 6 6 -0.009952465 -0.002084674 -0.008964854 7 1 0.010628472 0.000914823 0.010405249 8 1 0.001062989 0.000230618 0.000972080 9 6 0.005885127 0.000974448 -0.002209463 10 1 -0.008982170 -0.000782307 -0.008765563 11 1 -0.002102061 -0.000354223 -0.002107985 12 6 -0.023464576 0.008289491 -0.018858195 13 1 0.001620215 -0.000633734 0.001176249 14 6 0.007502016 -0.003039157 0.003329463 15 1 -0.006182000 0.002211390 -0.002225509 16 1 -0.001205476 0.000374785 -0.001425558 ------------------------------------------------------------------- Cartesian Forces: Max 0.023464576 RMS 0.008003334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012657144 RMS 0.002663029 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06971 0.00894 0.01076 0.01480 0.01672 Eigenvalues --- 0.02010 0.02259 0.02420 0.02677 0.02993 Eigenvalues --- 0.03078 0.03511 0.03655 0.03890 0.04641 Eigenvalues --- 0.05443 0.05968 0.07681 0.08596 0.08866 Eigenvalues --- 0.09096 0.10421 0.11455 0.11884 0.11941 Eigenvalues --- 0.13371 0.14572 0.20056 0.29038 0.31898 Eigenvalues --- 0.34608 0.38420 0.39521 0.40472 0.40516 Eigenvalues --- 0.40695 0.40716 0.40809 0.40971 0.41640 Eigenvalues --- 0.44098 0.49386 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 -0.42826 0.28895 0.24006 0.22386 -0.18484 D4 R15 D18 R3 R9 1 -0.17712 0.17159 -0.16874 0.15669 -0.15188 RFO step: Lambda0=5.873311083D-06 Lambda=-1.68271695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.02408374 RMS(Int)= 0.00098063 Iteration 2 RMS(Cart)= 0.00076045 RMS(Int)= 0.00054163 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00054163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00243 0.00023 0.00000 0.00644 0.00731 2.00974 R2 2.02770 0.00021 0.00000 0.00124 0.00124 2.02894 R3 2.60974 0.00122 0.00000 0.00373 0.00372 2.61346 R4 3.82413 0.00250 0.00000 -0.01031 -0.01049 3.81364 R5 4.37481 0.00778 0.00000 0.07754 0.07788 4.45269 R6 3.94829 0.01043 0.00000 0.15724 0.15725 4.10554 R7 4.50761 0.01266 0.00000 0.17597 0.17583 4.68344 R8 2.03075 0.00015 0.00000 0.00029 0.00029 2.03104 R9 2.61849 -0.00047 0.00000 0.00220 0.00221 2.62070 R10 2.01096 0.00112 0.00000 0.00693 0.00688 2.01784 R11 2.02959 0.00029 0.00000 0.00106 0.00106 2.03065 R12 4.27896 0.00880 0.00000 0.08602 0.08617 4.36512 R13 2.01290 0.00051 0.00000 0.00556 0.00535 2.01825 R14 2.02902 0.00022 0.00000 0.00140 0.00140 2.03042 R15 2.60370 0.00176 0.00000 0.00496 0.00415 2.60785 R16 2.03125 0.00025 0.00000 0.00032 0.00032 2.03157 R17 2.61639 -0.00133 0.00000 0.00207 0.00207 2.61846 R18 2.02530 0.00017 0.00000 0.00160 0.00160 2.02690 R19 2.02917 0.00015 0.00000 0.00133 0.00133 2.03050 A1 2.03944 -0.00070 0.00000 -0.01202 -0.01319 2.02625 A2 2.09019 -0.00019 0.00000 -0.00301 -0.00532 2.08487 A3 1.84742 0.00344 0.00000 0.07759 0.07793 1.92534 A4 2.11886 -0.00025 0.00000 -0.00799 -0.00842 2.11043 A5 1.75639 0.00067 0.00000 0.00808 0.00766 1.76405 A6 1.51204 0.00083 0.00000 0.01025 0.01011 1.52215 A7 1.81356 -0.00074 0.00000 -0.00844 -0.00833 1.80523 A8 1.60158 -0.00018 0.00000 -0.00572 -0.00553 1.59605 A9 1.56419 -0.00353 0.00000 -0.07687 -0.07630 1.48790 A10 2.07863 -0.00044 0.00000 -0.00294 -0.00286 2.07577 A11 2.11078 0.00041 0.00000 -0.00455 -0.00562 2.10516 A12 2.07874 -0.00034 0.00000 0.00009 0.00013 2.07887 A13 2.10370 -0.00084 0.00000 -0.01357 -0.01514 2.08856 A14 2.09876 0.00010 0.00000 -0.00434 -0.00489 2.09387 A15 2.01740 -0.00053 0.00000 -0.00751 -0.00807 2.00933 A16 1.14669 -0.00254 0.00000 -0.05695 -0.05678 1.08991 A17 1.71886 0.00058 0.00000 0.00838 0.00802 1.72688 A18 1.71216 0.00096 0.00000 0.01394 0.01360 1.72576 A19 2.11967 0.00203 0.00000 0.03651 0.03606 2.15573 A20 1.44821 0.00087 0.00000 0.01040 0.01131 1.45952 A21 2.02488 -0.00115 0.00000 -0.01060 -0.01137 2.01352 A22 2.09706 -0.00010 0.00000 -0.00773 -0.00911 2.08796 A23 2.10196 -0.00040 0.00000 -0.00703 -0.00753 2.09443 A24 1.52368 -0.00081 0.00000 -0.01841 -0.01799 1.50569 A25 1.97386 -0.00142 0.00000 -0.02734 -0.02798 1.94588 A26 2.08858 -0.00005 0.00000 -0.00503 -0.00560 2.08298 A27 2.09928 -0.00029 0.00000 -0.00008 -0.00022 2.09907 A28 2.07834 -0.00014 0.00000 -0.00338 -0.00378 2.07455 A29 1.49690 0.00153 0.00000 0.02013 0.02020 1.51711 A30 2.12230 0.00110 0.00000 0.01538 0.01536 2.13766 A31 1.46560 0.00095 0.00000 0.01255 0.01264 1.47824 A32 2.07851 -0.00033 0.00000 -0.00343 -0.00421 2.07430 A33 2.10148 0.00004 0.00000 -0.00558 -0.00576 2.09572 A34 2.02591 -0.00119 0.00000 -0.01181 -0.01222 2.01368 D1 -2.21500 -0.00173 0.00000 -0.03162 -0.03234 -2.24734 D2 1.20250 0.00275 0.00000 0.05906 0.05800 1.26050 D3 -0.56882 0.00083 0.00000 0.01751 0.01618 -0.55264 D4 3.03358 -0.00216 0.00000 -0.04790 -0.04812 2.98546 D5 -0.29513 -0.00446 0.00000 -0.09348 -0.09369 -0.38881 D6 0.18073 0.00259 0.00000 0.04760 0.04741 0.22814 D7 3.13521 0.00030 0.00000 0.00202 0.00184 3.13705 D8 -1.77327 0.00242 0.00000 0.04776 0.04816 -1.72511 D9 1.18120 0.00013 0.00000 0.00218 0.00259 1.18379 D10 -1.34001 0.00173 0.00000 0.03908 0.03893 -1.30108 D11 1.61447 -0.00056 0.00000 -0.00650 -0.00664 1.60783 D12 0.97960 0.00000 0.00000 0.00270 0.00325 0.98285 D13 3.11908 -0.00001 0.00000 0.00131 0.00133 3.12041 D14 -3.09845 -0.00029 0.00000 -0.00607 -0.00617 -3.10462 D15 -0.95897 -0.00029 0.00000 -0.00747 -0.00809 -0.96706 D16 -3.07232 -0.00134 0.00000 -0.03558 -0.03582 -3.10814 D17 -0.96767 -0.00215 0.00000 -0.05331 -0.05274 -1.02041 D18 0.43072 0.00440 0.00000 0.07815 0.07802 0.50874 D19 -3.10207 0.00053 0.00000 0.00128 0.00138 -3.10070 D20 -2.89800 0.00209 0.00000 0.03226 0.03205 -2.86594 D21 -0.14761 -0.00178 0.00000 -0.04462 -0.04459 -0.19220 D22 -1.74183 -0.00234 0.00000 -0.04968 -0.04937 -1.79120 D23 1.77361 0.00122 0.00000 0.02302 0.02293 1.79654 D24 2.04927 -0.00003 0.00000 -0.00049 -0.00099 2.04828 D25 -0.07640 -0.00098 0.00000 -0.01451 -0.01487 -0.09127 D26 -2.11843 -0.00039 0.00000 -0.01144 -0.01164 -2.13007 D27 -1.64025 0.00197 0.00000 0.02705 0.02771 -1.61254 D28 1.30258 -0.00084 0.00000 -0.02243 -0.02194 1.28065 D29 2.95404 -0.00214 0.00000 -0.03585 -0.03551 2.91853 D30 -0.38631 -0.00494 0.00000 -0.08534 -0.08516 -0.47147 D31 0.18987 0.00316 0.00000 0.04397 0.04373 0.23360 D32 3.13271 0.00036 0.00000 -0.00552 -0.00592 3.12679 D33 -0.57242 0.00180 0.00000 0.03139 0.03079 -0.54163 D34 1.59283 0.00395 0.00000 0.06106 0.06042 1.65325 D35 -1.97693 -0.00024 0.00000 0.00348 0.00302 -1.97391 D36 -1.76610 0.00256 0.00000 0.03815 0.03850 -1.72760 D37 0.39916 0.00471 0.00000 0.06783 0.06813 0.46729 D38 3.11258 0.00052 0.00000 0.01025 0.01073 3.12331 D39 1.17789 -0.00022 0.00000 -0.01124 -0.01112 1.16677 D40 -2.94004 0.00194 0.00000 0.01844 0.01851 -2.92153 D41 -0.22661 -0.00225 0.00000 -0.03914 -0.03889 -0.26551 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.110583 0.001800 NO RMS Displacement 0.024171 0.001200 NO Predicted change in Energy=-8.161563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621813 -1.181832 0.108755 2 1 0 1.101417 -1.260594 1.032892 3 1 0 2.006331 -2.098778 -0.296367 4 6 0 2.145459 0.039332 -0.274908 5 1 0 2.791250 0.081688 -1.132994 6 6 0 1.640405 1.220177 0.248331 7 1 0 1.215764 1.225114 1.228048 8 1 0 2.029413 2.164737 -0.085120 9 6 0 -0.237778 -1.161567 -0.674959 10 1 0 0.098407 -1.160681 -1.688680 11 1 0 -0.584879 -2.109090 -0.305951 12 6 0 -0.695567 0.009839 -0.106913 13 1 0 -1.221088 -0.029240 0.830134 14 6 0 -0.238288 1.234334 -0.566778 15 1 0 0.099921 1.312521 -1.581642 16 1 0 -0.609412 2.144936 -0.133635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063507 0.000000 3 H 1.073670 1.813381 0.000000 4 C 1.382983 2.119003 2.142740 0.000000 5 H 2.122735 3.057502 2.463834 1.074780 0.000000 6 C 2.406132 2.657117 3.383203 1.386814 2.128065 7 H 2.685345 2.495978 3.741269 2.128212 3.060082 8 H 3.376870 3.720756 4.268808 2.137015 2.453066 9 C 2.018092 2.172557 2.461244 2.698521 3.306129 10 H 2.356265 2.902234 2.541404 2.762101 3.017228 11 H 2.429255 2.314311 2.591248 3.474395 4.108741 12 C 2.614736 2.478368 3.432552 2.846141 3.635367 13 H 3.151340 2.636545 3.996026 3.543933 4.468225 14 C 3.123168 3.252448 4.027539 2.682436 3.290485 15 H 3.375706 3.802592 4.113793 2.740947 2.993240 16 H 4.013041 3.985644 4.987755 3.470279 4.101245 6 7 8 9 10 6 C 0.000000 7 H 1.067797 0.000000 8 H 1.074575 1.808128 0.000000 9 C 3.170605 3.380897 4.068459 0.000000 10 H 3.434858 3.930369 4.166364 1.068013 0.000000 11 H 4.042664 4.088078 5.014866 1.074452 1.810607 12 C 2.654784 2.629106 3.474129 1.380014 2.121909 13 H 3.176111 2.769474 4.027032 2.124704 3.060335 14 C 2.047947 2.309925 2.498022 2.398342 2.666107 15 H 2.393829 3.024418 2.586270 2.656544 2.475518 16 H 2.462265 2.455915 2.639345 3.371068 3.721058 11 12 13 14 15 11 H 0.000000 12 C 2.131133 0.000000 13 H 2.453818 1.075062 0.000000 14 C 3.371444 1.385628 2.124589 0.000000 15 H 3.715341 2.122405 3.059747 1.072590 0.000000 16 H 4.257585 2.137001 2.455615 1.074496 1.814605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642951 -1.388634 -0.256292 2 1 0 -0.256806 -1.322384 -1.245003 3 1 0 -0.737480 -2.378587 0.148459 4 6 0 -1.379942 -0.337358 0.257815 5 1 0 -1.887453 -0.468003 1.196173 6 6 0 -1.248938 0.939918 -0.266263 7 1 0 -0.982582 1.065268 -1.292680 8 1 0 -1.798330 1.756268 0.165539 9 6 0 1.251716 -0.934229 0.269494 10 1 0 1.073864 -1.033190 1.317934 11 1 0 1.756435 -1.762923 -0.191995 12 6 0 1.333103 0.323296 -0.293040 13 1 0 1.712936 0.429522 -1.293141 14 6 0 0.670033 1.392433 0.287693 15 1 0 0.472118 1.367962 1.341581 16 1 0 0.749172 2.373511 -0.143311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6365570 4.0684036 2.4953515 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 232.8708174007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611598883 A.U. after 13 cycles Convg = 0.2586D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007986718 -0.000068495 -0.002407069 2 1 0.016099124 -0.004431922 0.014534049 3 1 0.001627082 -0.000173933 0.001365145 4 6 0.008905691 -0.000152607 0.006550425 5 1 -0.001599031 0.000344826 -0.001347895 6 6 -0.007247886 -0.001637723 -0.005489277 7 1 0.006870262 0.001218760 0.006146272 8 1 0.000849502 0.000134392 0.000731345 9 6 0.004054773 -0.000069001 -0.001480127 10 1 -0.005041601 -0.000728029 -0.005446630 11 1 -0.001401308 -0.000251539 -0.001461966 12 6 -0.016993633 0.006211749 -0.012886138 13 1 0.001123339 -0.000476137 0.000857275 14 6 0.005389537 -0.001828083 0.002521014 15 1 -0.003937318 0.001733029 -0.001376827 16 1 -0.000711814 0.000174712 -0.000809595 ------------------------------------------------------------------- Cartesian Forces: Max 0.016993633 RMS 0.005587201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009104733 RMS 0.001805575 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06926 0.00896 0.01072 0.01521 0.01668 Eigenvalues --- 0.02019 0.02258 0.02426 0.02677 0.03007 Eigenvalues --- 0.03058 0.03472 0.03617 0.03884 0.04626 Eigenvalues --- 0.05371 0.05917 0.07564 0.08549 0.08759 Eigenvalues --- 0.09047 0.10341 0.11262 0.11774 0.11815 Eigenvalues --- 0.13244 0.14452 0.19885 0.28858 0.31455 Eigenvalues --- 0.34389 0.38251 0.39482 0.40470 0.40513 Eigenvalues --- 0.40694 0.40713 0.40803 0.40970 0.41618 Eigenvalues --- 0.44030 0.49362 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 0.42736 -0.28811 -0.23672 -0.22681 0.18508 D4 R15 D18 R3 R9 1 0.17642 -0.17190 0.16925 -0.15579 0.15303 RFO step: Lambda0=3.411567696D-06 Lambda=-9.77178985D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.02368326 RMS(Int)= 0.00094409 Iteration 2 RMS(Cart)= 0.00074131 RMS(Int)= 0.00052683 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00052683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00974 0.00026 0.00000 0.00789 0.00885 2.01859 R2 2.02894 0.00022 0.00000 0.00158 0.00158 2.03052 R3 2.61346 0.00117 0.00000 0.00496 0.00498 2.61844 R4 3.81364 0.00142 0.00000 -0.01083 -0.01087 3.80277 R5 4.45269 0.00453 0.00000 0.05315 0.05364 4.50633 R6 4.10554 0.00713 0.00000 0.15864 0.15839 4.26392 R7 4.68344 0.00910 0.00000 0.19039 0.19026 4.87369 R8 2.03104 0.00013 0.00000 0.00040 0.00040 2.03144 R9 2.62070 0.00025 0.00000 0.00313 0.00316 2.62386 R10 2.01784 0.00067 0.00000 0.00670 0.00663 2.02447 R11 2.03065 0.00020 0.00000 0.00129 0.00129 2.03195 R12 4.36512 0.00532 0.00000 0.07376 0.07392 4.43905 R13 2.01825 0.00054 0.00000 0.00586 0.00551 2.02376 R14 2.03042 0.00017 0.00000 0.00150 0.00150 2.03192 R15 2.60785 0.00201 0.00000 0.00601 0.00516 2.61301 R16 2.03157 0.00022 0.00000 0.00044 0.00044 2.03201 R17 2.61846 -0.00032 0.00000 0.00286 0.00282 2.62128 R18 2.02690 0.00019 0.00000 0.00153 0.00153 2.02843 R19 2.03050 0.00007 0.00000 0.00132 0.00132 2.03182 A1 2.02625 -0.00055 0.00000 -0.01505 -0.01623 2.01002 A2 2.08487 -0.00028 0.00000 -0.00533 -0.00769 2.07718 A3 1.92534 0.00265 0.00000 0.08257 0.08302 2.00836 A4 2.11043 -0.00024 0.00000 -0.01047 -0.01098 2.09945 A5 1.76405 0.00031 0.00000 0.00494 0.00449 1.76853 A6 1.52215 0.00034 0.00000 0.00362 0.00346 1.52561 A7 1.80523 -0.00043 0.00000 -0.00661 -0.00644 1.79879 A8 1.59605 -0.00013 0.00000 -0.00395 -0.00385 1.59220 A9 1.48790 -0.00241 0.00000 -0.07859 -0.07810 1.40980 A10 2.07577 -0.00022 0.00000 -0.00352 -0.00359 2.07218 A11 2.10516 0.00016 0.00000 -0.00460 -0.00560 2.09956 A12 2.07887 -0.00028 0.00000 -0.00215 -0.00226 2.07661 A13 2.08856 -0.00047 0.00000 -0.01086 -0.01221 2.07635 A14 2.09387 -0.00009 0.00000 -0.00659 -0.00699 2.08688 A15 2.00933 -0.00049 0.00000 -0.00952 -0.00991 1.99942 A16 1.08991 -0.00168 0.00000 -0.04799 -0.04770 1.04221 A17 1.72688 0.00046 0.00000 0.00898 0.00866 1.73554 A18 1.72576 0.00066 0.00000 0.01649 0.01617 1.74194 A19 2.15573 0.00101 0.00000 0.02049 0.01994 2.17567 A20 1.45952 0.00073 0.00000 0.01175 0.01266 1.47219 A21 2.01352 -0.00083 0.00000 -0.01157 -0.01196 2.00156 A22 2.08796 -0.00011 0.00000 -0.00670 -0.00778 2.08017 A23 2.09443 -0.00032 0.00000 -0.00807 -0.00850 2.08593 A24 1.50569 -0.00037 0.00000 -0.01269 -0.01227 1.49342 A25 1.94588 -0.00118 0.00000 -0.03062 -0.03108 1.91479 A26 2.08298 -0.00010 0.00000 -0.00765 -0.00823 2.07475 A27 2.09907 -0.00027 0.00000 0.00071 0.00050 2.09957 A28 2.07455 -0.00008 0.00000 -0.00390 -0.00428 2.07027 A29 1.51711 0.00125 0.00000 0.02508 0.02511 1.54222 A30 2.13766 0.00055 0.00000 0.00846 0.00843 2.14609 A31 1.47824 0.00048 0.00000 0.00955 0.00968 1.48792 A32 2.07430 -0.00026 0.00000 -0.00238 -0.00306 2.07124 A33 2.09572 0.00000 0.00000 -0.00698 -0.00713 2.08859 A34 2.01368 -0.00081 0.00000 -0.01209 -0.01240 2.00128 D1 -2.24734 -0.00127 0.00000 -0.03113 -0.03182 -2.27916 D2 1.26050 0.00181 0.00000 0.05905 0.05793 1.31843 D3 -0.55264 0.00033 0.00000 0.01122 0.00972 -0.54292 D4 2.98546 -0.00151 0.00000 -0.04733 -0.04751 2.93796 D5 -0.38881 -0.00322 0.00000 -0.09792 -0.09807 -0.48688 D6 0.22814 0.00179 0.00000 0.04820 0.04799 0.27613 D7 3.13705 0.00008 0.00000 -0.00239 -0.00257 3.13447 D8 -1.72511 0.00184 0.00000 0.05206 0.05242 -1.67269 D9 1.18379 0.00013 0.00000 0.00147 0.00186 1.18565 D10 -1.30108 0.00147 0.00000 0.04635 0.04624 -1.25484 D11 1.60783 -0.00024 0.00000 -0.00424 -0.00432 1.60351 D12 0.98285 0.00006 0.00000 0.00755 0.00795 0.99080 D13 3.12041 0.00004 0.00000 0.00634 0.00634 3.12675 D14 -3.10462 -0.00026 0.00000 -0.00464 -0.00492 -3.10954 D15 -0.96706 -0.00027 0.00000 -0.00585 -0.00653 -0.97359 D16 -3.10814 -0.00109 0.00000 -0.03702 -0.03722 3.13782 D17 -1.02041 -0.00150 0.00000 -0.05108 -0.05062 -1.07103 D18 0.50874 0.00296 0.00000 0.06985 0.06971 0.57845 D19 -3.10070 0.00031 0.00000 0.00248 0.00252 -3.09818 D20 -2.86594 0.00126 0.00000 0.01899 0.01884 -2.84710 D21 -0.19220 -0.00139 0.00000 -0.04838 -0.04835 -0.24054 D22 -1.79120 -0.00161 0.00000 -0.04330 -0.04311 -1.83432 D23 1.79654 0.00081 0.00000 0.02015 0.02004 1.81658 D24 2.04828 -0.00018 0.00000 -0.00617 -0.00668 2.04160 D25 -0.09127 -0.00094 0.00000 -0.02422 -0.02457 -0.11584 D26 -2.13007 -0.00041 0.00000 -0.01785 -0.01799 -2.14806 D27 -1.61254 0.00126 0.00000 0.02280 0.02338 -1.58916 D28 1.28065 -0.00084 0.00000 -0.02752 -0.02709 1.25356 D29 2.91853 -0.00116 0.00000 -0.02638 -0.02607 2.89246 D30 -0.47147 -0.00325 0.00000 -0.07670 -0.07653 -0.54800 D31 0.23360 0.00213 0.00000 0.04156 0.04131 0.27491 D32 3.12679 0.00004 0.00000 -0.00875 -0.00915 3.11763 D33 -0.54163 0.00104 0.00000 0.02820 0.02749 -0.51414 D34 1.65325 0.00240 0.00000 0.05352 0.05286 1.70611 D35 -1.97391 -0.00026 0.00000 0.00130 0.00079 -1.97312 D36 -1.72760 0.00192 0.00000 0.04256 0.04288 -1.68472 D37 0.46729 0.00328 0.00000 0.06789 0.06825 0.53553 D38 3.12331 0.00062 0.00000 0.01566 0.01618 3.13949 D39 1.16677 -0.00017 0.00000 -0.00805 -0.00801 1.15876 D40 -2.92153 0.00119 0.00000 0.01727 0.01735 -2.90417 D41 -0.26551 -0.00147 0.00000 -0.03495 -0.03471 -0.30022 Item Value Threshold Converged? Maximum Force 0.009105 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.120121 0.001800 NO RMS Displacement 0.023729 0.001200 NO Predicted change in Energy=-5.057843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615215 -1.185051 0.122501 2 1 0 1.164982 -1.270636 1.087384 3 1 0 2.009323 -2.099800 -0.280583 4 6 0 2.144125 0.035150 -0.266481 5 1 0 2.759365 0.074458 -1.147129 6 6 0 1.629346 1.217660 0.247881 7 1 0 1.255548 1.227452 1.251810 8 1 0 2.021492 2.159337 -0.092189 9 6 0 -0.228279 -1.159560 -0.683970 10 1 0 0.086518 -1.163776 -1.707577 11 1 0 -0.592091 -2.104512 -0.322223 12 6 0 -0.710717 0.012728 -0.131722 13 1 0 -1.236366 -0.032520 0.805243 14 6 0 -0.231862 1.239905 -0.566282 15 1 0 0.092073 1.334845 -1.585225 16 1 0 -0.615503 2.145213 -0.131224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068192 0.000000 3 H 1.074506 1.808800 0.000000 4 C 1.385620 2.120554 2.139248 0.000000 5 H 2.123065 3.056859 2.457817 1.074992 0.000000 6 C 2.406022 2.666836 3.380709 1.388487 2.128358 7 H 2.687912 2.505131 3.739921 2.125173 3.057085 8 H 3.375809 3.726891 4.263319 2.134850 2.450321 9 C 2.012341 2.256371 2.460414 2.688853 3.265476 10 H 2.384650 2.997717 2.570921 2.783510 2.998573 11 H 2.432157 2.402009 2.601752 3.473923 4.081745 12 C 2.628547 2.579047 3.447253 2.858108 3.616121 13 H 3.150552 2.716433 3.998395 3.546955 4.448491 14 C 3.125144 3.314905 4.032141 2.680789 3.262375 15 H 3.403846 3.883619 4.144240 2.763912 2.982441 16 H 4.016359 4.040192 4.993211 3.476522 4.087765 6 7 8 9 10 6 C 0.000000 7 H 1.071305 0.000000 8 H 1.075259 1.805939 0.000000 9 C 3.157577 3.412743 4.052993 0.000000 10 H 3.446066 3.980273 4.170933 1.070928 0.000000 11 H 4.036908 4.122297 5.006410 1.075247 1.806849 12 C 2.659295 2.693680 3.474832 1.382745 2.122042 13 H 3.175832 2.827823 4.027811 2.122314 3.056800 14 C 2.031613 2.349043 2.479460 2.402352 2.679851 15 H 2.395249 3.068220 2.575189 2.671505 2.501621 16 H 2.458337 2.501180 2.637322 3.372980 3.731907 11 12 13 14 15 11 H 0.000000 12 C 2.129101 0.000000 13 H 2.445286 1.075295 0.000000 14 C 3.372604 1.387122 2.123482 0.000000 15 H 3.727255 2.122530 3.057576 1.073402 0.000000 16 H 4.254079 2.134609 2.450502 1.075192 1.808723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735397 -1.345238 -0.257317 2 1 0 -0.431271 -1.327347 -1.281144 3 1 0 -0.901433 -2.324348 0.152974 4 6 0 -1.397656 -0.246539 0.266338 5 1 0 -1.867502 -0.336942 1.228980 6 6 0 -1.176818 1.019944 -0.258206 7 1 0 -0.969314 1.119210 -1.304525 8 1 0 -1.666160 1.869717 0.182943 9 6 0 1.178852 -1.015648 0.268553 10 1 0 1.030860 -1.099535 1.325883 11 1 0 1.637832 -1.873103 -0.189993 12 6 0 1.364112 0.235999 -0.289157 13 1 0 1.739089 0.306167 -1.294507 14 6 0 0.756409 1.349266 0.272484 15 1 0 0.581952 1.361472 1.331543 16 1 0 0.908935 2.318010 -0.168321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6224652 4.0645947 2.4922166 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 232.5623370142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616643538 A.U. after 13 cycles Convg = 0.3641D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005080330 -0.000233540 -0.000539116 2 1 0.009781826 -0.002824251 0.007745429 3 1 0.000787029 -0.000088608 0.000444802 4 6 0.004946926 0.000082739 0.003225314 5 1 -0.001163280 0.000321266 -0.000961188 6 6 -0.003531225 -0.001268082 -0.002377547 7 1 0.003338972 0.001144933 0.002579772 8 1 0.000442605 0.000065737 0.000408802 9 6 0.002274130 -0.001115693 -0.000967727 10 1 -0.001850021 -0.000549529 -0.002615159 11 1 -0.000802548 -0.000137198 -0.000926512 12 6 -0.010267130 0.004648532 -0.006999023 13 1 0.000484880 -0.000195693 0.000492955 14 6 0.002740186 -0.001026179 0.001404214 15 1 -0.001905207 0.001141163 -0.000670074 16 1 -0.000196814 0.000034404 -0.000244943 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267130 RMS 0.003159261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005748307 RMS 0.001032104 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06877 0.00895 0.01066 0.01515 0.01665 Eigenvalues --- 0.02017 0.02203 0.02447 0.02679 0.03016 Eigenvalues --- 0.03049 0.03422 0.03584 0.03880 0.04610 Eigenvalues --- 0.05285 0.05859 0.07425 0.08483 0.08643 Eigenvalues --- 0.08997 0.10244 0.11058 0.11670 0.11685 Eigenvalues --- 0.13089 0.14302 0.19700 0.28595 0.30938 Eigenvalues --- 0.34196 0.38075 0.39442 0.40468 0.40508 Eigenvalues --- 0.40691 0.40710 0.40796 0.40968 0.41594 Eigenvalues --- 0.43939 0.49320 Eigenvectors required to have negative eigenvalues: R4 A16 A19 D22 A30 1 0.42637 -0.28618 -0.23347 -0.22910 0.18505 D4 R15 D18 R3 R9 1 0.17646 -0.17212 0.16828 -0.15474 0.15410 RFO step: Lambda0=4.780348117D-08 Lambda=-4.01927734D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.02361062 RMS(Int)= 0.00098619 Iteration 2 RMS(Cart)= 0.00078147 RMS(Int)= 0.00046289 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00046289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01859 -0.00003 0.00000 0.00827 0.00927 2.02786 R2 2.03052 0.00020 0.00000 0.00191 0.00191 2.03244 R3 2.61844 0.00106 0.00000 0.00573 0.00580 2.62425 R4 3.80277 0.00068 0.00000 -0.00625 -0.00611 3.79666 R5 4.50633 0.00195 0.00000 0.02393 0.02450 4.53084 R6 4.26392 0.00397 0.00000 0.15469 0.15427 4.41820 R7 4.87369 0.00575 0.00000 0.20742 0.20719 5.08088 R8 2.03144 0.00013 0.00000 0.00075 0.00075 2.03219 R9 2.62386 0.00024 0.00000 0.00275 0.00282 2.62668 R10 2.02447 0.00019 0.00000 0.00555 0.00545 2.02992 R11 2.03195 0.00009 0.00000 0.00134 0.00134 2.03329 R12 4.43905 0.00250 0.00000 0.05892 0.05910 4.49815 R13 2.02376 0.00037 0.00000 0.00520 0.00475 2.02851 R14 2.03192 0.00008 0.00000 0.00136 0.00136 2.03328 R15 2.61301 0.00222 0.00000 0.00699 0.00619 2.61920 R16 2.03201 0.00020 0.00000 0.00064 0.00064 2.03265 R17 2.62128 0.00006 0.00000 0.00283 0.00275 2.62403 R18 2.02843 0.00016 0.00000 0.00130 0.00130 2.02974 R19 2.03182 0.00000 0.00000 0.00126 0.00126 2.03308 A1 2.01002 -0.00029 0.00000 -0.01697 -0.01780 1.99222 A2 2.07718 -0.00027 0.00000 -0.00368 -0.00564 2.07155 A3 2.00836 0.00171 0.00000 0.08370 0.08410 2.09246 A4 2.09945 -0.00013 0.00000 -0.01331 -0.01374 2.08571 A5 1.76853 -0.00001 0.00000 -0.00093 -0.00143 1.76710 A6 1.52561 -0.00006 0.00000 -0.00806 -0.00822 1.51739 A7 1.79879 -0.00029 0.00000 -0.00794 -0.00789 1.79091 A8 1.59220 -0.00015 0.00000 -0.00465 -0.00479 1.58741 A9 1.40980 -0.00128 0.00000 -0.07911 -0.07862 1.33117 A10 2.07218 -0.00011 0.00000 -0.00543 -0.00566 2.06652 A11 2.09956 0.00021 0.00000 -0.00142 -0.00215 2.09741 A12 2.07661 -0.00032 0.00000 -0.00601 -0.00627 2.07034 A13 2.07635 -0.00008 0.00000 -0.00474 -0.00561 2.07075 A14 2.08688 -0.00013 0.00000 -0.00745 -0.00761 2.07927 A15 1.99942 -0.00036 0.00000 -0.01012 -0.01022 1.98921 A16 1.04221 -0.00075 0.00000 -0.03614 -0.03582 1.00639 A17 1.73554 0.00032 0.00000 0.01032 0.01003 1.74557 A18 1.74194 0.00036 0.00000 0.01936 0.01916 1.76110 A19 2.17567 0.00018 0.00000 -0.00146 -0.00207 2.17360 A20 1.47219 0.00056 0.00000 0.01162 0.01252 1.48470 A21 2.00156 -0.00049 0.00000 -0.01086 -0.01079 1.99077 A22 2.08017 -0.00006 0.00000 -0.00424 -0.00501 2.07516 A23 2.08593 -0.00013 0.00000 -0.00787 -0.00822 2.07771 A24 1.49342 0.00005 0.00000 -0.00176 -0.00134 1.49208 A25 1.91479 -0.00077 0.00000 -0.02989 -0.03012 1.88468 A26 2.07475 -0.00005 0.00000 -0.00935 -0.00978 2.06496 A27 2.09957 -0.00027 0.00000 0.00222 0.00193 2.10150 A28 2.07027 -0.00001 0.00000 -0.00439 -0.00460 2.06567 A29 1.54222 0.00087 0.00000 0.02739 0.02735 1.56957 A30 2.14609 0.00009 0.00000 0.00064 0.00054 2.14664 A31 1.48792 0.00009 0.00000 0.00470 0.00485 1.49277 A32 2.07124 -0.00013 0.00000 0.00081 0.00037 2.07161 A33 2.08859 0.00003 0.00000 -0.00784 -0.00790 2.08070 A34 2.00128 -0.00045 0.00000 -0.01161 -0.01179 1.98949 D1 -2.27916 -0.00078 0.00000 -0.02694 -0.02759 -2.30676 D2 1.31843 0.00079 0.00000 0.05175 0.05086 1.36928 D3 -0.54292 -0.00006 0.00000 0.00012 -0.00169 -0.54461 D4 2.93796 -0.00079 0.00000 -0.04215 -0.04237 2.89559 D5 -0.48688 -0.00175 0.00000 -0.09421 -0.09439 -0.58128 D6 0.27613 0.00091 0.00000 0.04143 0.04125 0.31738 D7 3.13447 -0.00005 0.00000 -0.01063 -0.01078 3.12370 D8 -1.67269 0.00119 0.00000 0.05472 0.05502 -1.61767 D9 1.18565 0.00023 0.00000 0.00266 0.00300 1.18865 D10 -1.25484 0.00106 0.00000 0.05345 0.05339 -1.20145 D11 1.60351 0.00010 0.00000 0.00140 0.00136 1.60487 D12 0.99080 0.00008 0.00000 0.01700 0.01714 1.00793 D13 3.12675 0.00015 0.00000 0.01779 0.01776 -3.13868 D14 -3.10954 -0.00019 0.00000 -0.00133 -0.00172 -3.11126 D15 -0.97359 -0.00012 0.00000 -0.00054 -0.00110 -0.97469 D16 3.13782 -0.00066 0.00000 -0.03278 -0.03291 3.10492 D17 -1.07103 -0.00074 0.00000 -0.04136 -0.04118 -1.11221 D18 0.57845 0.00142 0.00000 0.05207 0.05194 0.63039 D19 -3.09818 0.00015 0.00000 0.00344 0.00338 -3.09480 D20 -2.84710 0.00049 0.00000 -0.00002 -0.00010 -2.84720 D21 -0.24054 -0.00078 0.00000 -0.04866 -0.04866 -0.28920 D22 -1.83432 -0.00081 0.00000 -0.03341 -0.03341 -1.86773 D23 1.81658 0.00033 0.00000 0.01219 0.01206 1.82864 D24 2.04160 -0.00025 0.00000 -0.01195 -0.01238 2.02922 D25 -0.11584 -0.00078 0.00000 -0.03403 -0.03427 -0.15011 D26 -2.14806 -0.00033 0.00000 -0.02330 -0.02339 -2.17145 D27 -1.58916 0.00064 0.00000 0.01245 0.01292 -1.57625 D28 1.25356 -0.00061 0.00000 -0.03174 -0.03143 1.22213 D29 2.89246 -0.00037 0.00000 -0.01680 -0.01654 2.87593 D30 -0.54800 -0.00161 0.00000 -0.06098 -0.06088 -0.60888 D31 0.27491 0.00121 0.00000 0.03455 0.03434 0.30925 D32 3.11763 -0.00004 0.00000 -0.00964 -0.01001 3.10762 D33 -0.51414 0.00037 0.00000 0.02041 0.01969 -0.49445 D34 1.70611 0.00100 0.00000 0.03970 0.03912 1.74523 D35 -1.97312 -0.00024 0.00000 -0.00153 -0.00201 -1.97513 D36 -1.68472 0.00123 0.00000 0.04388 0.04415 -1.64057 D37 0.53553 0.00186 0.00000 0.06317 0.06357 0.59911 D38 3.13949 0.00062 0.00000 0.02194 0.02245 -3.12125 D39 1.15876 -0.00002 0.00000 -0.00104 -0.00108 1.15767 D40 -2.90417 0.00061 0.00000 0.01825 0.01834 -2.88584 D41 -0.30022 -0.00063 0.00000 -0.02298 -0.02279 -0.32301 Item Value Threshold Converged? Maximum Force 0.005748 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.130521 0.001800 NO RMS Displacement 0.023906 0.001200 NO Predicted change in Energy=-2.252378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610567 -1.190203 0.136836 2 1 0 1.234050 -1.289291 1.136814 3 1 0 2.010520 -2.099770 -0.274826 4 6 0 2.142083 0.030639 -0.257498 5 1 0 2.720899 0.068006 -1.163055 6 6 0 1.621676 1.215631 0.249469 7 1 0 1.287685 1.236285 1.270207 8 1 0 2.016930 2.153279 -0.100244 9 6 0 -0.220825 -1.158495 -0.688703 10 1 0 0.089319 -1.171769 -1.716276 11 1 0 -0.602508 -2.099674 -0.333455 12 6 0 -0.727688 0.016932 -0.157175 13 1 0 -1.260559 -0.033183 0.775843 14 6 0 -0.227366 1.246142 -0.565670 15 1 0 0.090087 1.360632 -1.585368 16 1 0 -0.621703 2.145733 -0.126685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073097 0.000000 3 H 1.075518 1.803471 0.000000 4 C 1.388692 2.123875 2.134538 0.000000 5 H 2.122650 3.056529 2.448028 1.075387 0.000000 6 C 2.408495 2.685567 3.379049 1.389980 2.126161 7 H 2.697523 2.529666 3.746850 2.125432 3.056100 8 H 3.376420 3.740923 4.256636 2.132133 2.444075 9 C 2.009108 2.338008 2.456867 2.680170 3.222275 10 H 2.397615 3.076417 2.574874 2.790638 2.961133 11 H 2.438444 2.488244 2.613686 3.475166 4.053653 12 C 2.647839 2.688688 3.462954 2.871556 3.592653 13 H 3.160757 2.816236 4.009319 3.556661 4.429624 14 C 3.131659 3.385648 4.035821 2.680802 3.230656 15 H 3.432872 3.967496 4.168929 2.782590 2.961487 16 H 4.022554 4.103613 4.997483 3.482706 4.069890 6 7 8 9 10 6 C 0.000000 7 H 1.074189 0.000000 8 H 1.075969 1.803001 0.000000 9 C 3.148246 3.442078 4.040010 0.000000 10 H 3.451370 4.019190 4.169315 1.073439 0.000000 11 H 4.034606 4.156102 5.000345 1.075965 1.803282 12 C 2.668661 2.754264 3.478527 1.386023 2.123984 13 H 3.184947 2.889549 4.036097 2.119497 3.054375 14 C 2.020975 2.380320 2.465032 2.407791 2.696382 15 H 2.394456 3.099034 2.558634 2.691965 2.535783 16 H 2.457505 2.534594 2.638777 3.375572 3.746755 11 12 13 14 15 11 H 0.000000 12 C 2.127620 0.000000 13 H 2.435972 1.075633 0.000000 14 C 3.374780 1.388577 2.122220 0.000000 15 H 3.744422 2.124623 3.056516 1.074090 0.000000 16 H 4.250483 2.131656 2.443434 1.075860 1.802993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849047 -1.283288 0.258798 2 1 0 0.633182 -1.313604 1.309523 3 1 0 1.097527 -2.239137 -0.167054 4 6 0 1.411619 -0.130507 -0.273248 5 1 0 1.836430 -0.177058 -1.260074 6 6 0 1.083767 1.113734 0.252511 7 1 0 0.923307 1.199369 1.311190 8 1 0 1.495471 1.998726 -0.200257 9 6 0 -1.082771 -1.110951 -0.265507 10 1 0 -0.946234 -1.187277 -1.327488 11 1 0 -1.480536 -2.000520 0.190729 12 6 0 -1.394130 0.123350 0.282776 13 1 0 -1.770399 0.153909 1.289987 14 6 0 -0.863811 1.286853 -0.258675 15 1 0 -0.707897 1.337270 -1.320192 16 1 0 -1.103176 2.233177 0.193707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6053173 4.0536065 2.4837248 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 232.1557510375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618934619 A.U. after 14 cycles Convg = 0.5564D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472020 -0.000537516 0.001020256 2 1 0.003683325 -0.001087856 0.001880248 3 1 0.000061587 -0.000000737 -0.000222894 4 6 0.000586950 0.000632240 0.000575887 5 1 -0.000440226 0.000222912 -0.000405476 6 6 0.000119697 -0.000855954 0.000002667 7 1 0.000560724 0.000567241 0.000009601 8 1 0.000005201 -0.000024090 0.000097847 9 6 0.000939326 -0.001758920 -0.000580099 10 1 0.000148824 -0.000251322 -0.000513285 11 1 -0.000272212 -0.000035950 -0.000490151 12 6 -0.003850485 0.003094901 -0.001711712 13 1 -0.000098845 0.000141111 0.000115001 14 6 0.000100197 -0.000386456 0.000186692 15 1 -0.000296442 0.000345221 -0.000140953 16 1 0.000224401 -0.000064825 0.000176371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850485 RMS 0.001095202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002483809 RMS 0.000434611 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06831 0.00886 0.01052 0.01452 0.01661 Eigenvalues --- 0.02008 0.02145 0.02458 0.02671 0.02999 Eigenvalues --- 0.03066 0.03370 0.03560 0.03875 0.04582 Eigenvalues --- 0.05192 0.05798 0.07282 0.08389 0.08546 Eigenvalues --- 0.08951 0.10142 0.10901 0.11519 0.11607 Eigenvalues --- 0.12912 0.14134 0.19532 0.28203 0.30416 Eigenvalues --- 0.34065 0.37912 0.39401 0.40465 0.40502 Eigenvalues --- 0.40689 0.40707 0.40789 0.40966 0.41566 Eigenvalues --- 0.43822 0.49266 Eigenvectors required to have negative eigenvalues: R4 A16 D22 A19 A30 1 0.42499 -0.28292 -0.23083 -0.22949 0.18508 D4 R15 D18 R9 R3 1 0.17787 -0.17230 0.16605 0.15515 -0.15371 RFO step: Lambda0=3.371618138D-06 Lambda=-6.36779217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01474536 RMS(Int)= 0.00024034 Iteration 2 RMS(Cart)= 0.00020714 RMS(Int)= 0.00011453 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 -0.00046 0.00000 0.00301 0.00325 2.03111 R2 2.03244 0.00011 0.00000 0.00108 0.00108 2.03351 R3 2.62425 0.00066 0.00000 0.00274 0.00278 2.62703 R4 3.79666 0.00018 0.00000 0.00507 0.00514 3.80181 R5 4.53084 0.00026 0.00000 -0.00719 -0.00707 4.52377 R6 4.41820 0.00118 0.00000 0.07852 0.07845 4.49664 R7 5.08088 0.00248 0.00000 0.12740 0.12728 5.20817 R8 2.03219 0.00011 0.00000 0.00075 0.00075 2.03294 R9 2.62668 -0.00035 0.00000 -0.00012 -0.00008 2.62660 R10 2.02992 -0.00028 0.00000 0.00129 0.00124 2.03117 R11 2.03329 -0.00005 0.00000 0.00046 0.00046 2.03374 R12 4.49815 0.00055 0.00000 0.02420 0.02427 4.52243 R13 2.02851 0.00009 0.00000 0.00208 0.00198 2.03049 R14 2.03328 -0.00003 0.00000 0.00039 0.00039 2.03367 R15 2.61920 0.00211 0.00000 0.00507 0.00489 2.62410 R16 2.03265 0.00014 0.00000 0.00045 0.00045 2.03310 R17 2.62403 -0.00011 0.00000 0.00101 0.00097 2.62500 R18 2.02974 0.00008 0.00000 0.00042 0.00042 2.03015 R19 2.03308 -0.00006 0.00000 0.00049 0.00049 2.03357 A1 1.99222 0.00006 0.00000 -0.00704 -0.00705 1.98517 A2 2.07155 -0.00025 0.00000 0.00178 0.00146 2.07300 A3 2.09246 0.00071 0.00000 0.04218 0.04217 2.13463 A4 2.08571 0.00003 0.00000 -0.00834 -0.00843 2.07729 A5 1.76710 -0.00022 0.00000 -0.00698 -0.00716 1.75995 A6 1.51739 -0.00027 0.00000 -0.01648 -0.01652 1.50087 A7 1.79091 -0.00016 0.00000 -0.00727 -0.00736 1.78355 A8 1.58741 -0.00012 0.00000 -0.00370 -0.00382 1.58359 A9 1.33117 -0.00025 0.00000 -0.04184 -0.04171 1.28946 A10 2.06652 -0.00004 0.00000 -0.00415 -0.00422 2.06231 A11 2.09741 0.00032 0.00000 0.00367 0.00361 2.10102 A12 2.07034 -0.00032 0.00000 -0.00627 -0.00636 2.06398 A13 2.07075 0.00024 0.00000 0.00342 0.00331 2.07406 A14 2.07927 -0.00008 0.00000 -0.00322 -0.00321 2.07607 A15 1.98921 -0.00016 0.00000 -0.00421 -0.00415 1.98506 A16 1.00639 0.00010 0.00000 -0.01115 -0.01110 0.99529 A17 1.74557 0.00013 0.00000 0.00679 0.00668 1.75225 A18 1.76110 0.00007 0.00000 0.01342 0.01343 1.77453 A19 2.17360 -0.00025 0.00000 -0.01864 -0.01881 2.15479 A20 1.48470 0.00034 0.00000 0.00500 0.00526 1.48996 A21 1.99077 -0.00019 0.00000 -0.00442 -0.00426 1.98651 A22 2.07516 -0.00004 0.00000 -0.00009 -0.00024 2.07492 A23 2.07771 0.00010 0.00000 -0.00275 -0.00285 2.07486 A24 1.49208 0.00034 0.00000 0.01235 0.01245 1.50453 A25 1.88468 -0.00031 0.00000 -0.01382 -0.01381 1.87087 A26 2.06496 0.00012 0.00000 -0.00408 -0.00410 2.06086 A27 2.10150 -0.00027 0.00000 0.00226 0.00215 2.10366 A28 2.06567 0.00002 0.00000 -0.00234 -0.00231 2.06336 A29 1.56957 0.00035 0.00000 0.01253 0.01250 1.58207 A30 2.14664 -0.00017 0.00000 -0.00475 -0.00478 2.14185 A31 1.49277 -0.00012 0.00000 -0.00107 -0.00105 1.49172 A32 2.07161 -0.00003 0.00000 0.00353 0.00349 2.07510 A33 2.08070 0.00008 0.00000 -0.00365 -0.00363 2.07707 A34 1.98949 -0.00008 0.00000 -0.00469 -0.00471 1.98479 D1 -2.30676 -0.00030 0.00000 -0.00800 -0.00819 -2.31494 D2 1.36928 -0.00002 0.00000 0.01949 0.01941 1.38869 D3 -0.54461 -0.00021 0.00000 -0.00996 -0.01061 -0.55522 D4 2.89559 -0.00020 0.00000 -0.01932 -0.01941 2.87618 D5 -0.58128 -0.00036 0.00000 -0.04294 -0.04303 -0.62431 D6 0.31738 0.00010 0.00000 0.00902 0.00900 0.32638 D7 3.12370 -0.00006 0.00000 -0.01460 -0.01462 3.10908 D8 -1.61767 0.00048 0.00000 0.02646 0.02653 -1.59114 D9 1.18865 0.00031 0.00000 0.00283 0.00291 1.19156 D10 -1.20145 0.00048 0.00000 0.02994 0.02991 -1.17154 D11 1.60487 0.00031 0.00000 0.00632 0.00629 1.61116 D12 1.00793 0.00003 0.00000 0.01934 0.01925 1.02718 D13 -3.13868 0.00020 0.00000 0.02315 0.02311 -3.11557 D14 -3.11126 -0.00010 0.00000 0.00454 0.00443 -3.10683 D15 -0.97469 0.00008 0.00000 0.00835 0.00829 -0.96640 D16 3.10492 -0.00020 0.00000 -0.01116 -0.01119 3.09372 D17 -1.11221 -0.00009 0.00000 -0.01079 -0.01086 -1.12307 D18 0.63039 0.00006 0.00000 0.00937 0.00932 0.63971 D19 -3.09480 0.00000 0.00000 0.00064 0.00059 -3.09421 D20 -2.84720 -0.00005 0.00000 -0.01389 -0.01391 -2.86111 D21 -0.28920 -0.00011 0.00000 -0.02263 -0.02265 -0.31185 D22 -1.86773 -0.00011 0.00000 -0.00942 -0.00948 -1.87721 D23 1.82864 -0.00007 0.00000 -0.00127 -0.00132 1.82732 D24 2.02922 -0.00018 0.00000 -0.00664 -0.00673 2.02248 D25 -0.15011 -0.00034 0.00000 -0.01889 -0.01890 -0.16901 D26 -2.17145 -0.00013 0.00000 -0.01139 -0.01143 -2.18288 D27 -1.57625 0.00019 0.00000 -0.00684 -0.00674 -1.58299 D28 1.22213 -0.00021 0.00000 -0.02081 -0.02077 1.20136 D29 2.87593 0.00013 0.00000 -0.00604 -0.00599 2.86993 D30 -0.60888 -0.00028 0.00000 -0.02000 -0.02002 -0.62891 D31 0.30925 0.00043 0.00000 0.00897 0.00894 0.31819 D32 3.10762 0.00002 0.00000 -0.00499 -0.00509 3.10254 D33 -0.49445 -0.00008 0.00000 0.00227 0.00210 -0.49235 D34 1.74523 -0.00005 0.00000 0.00673 0.00661 1.75184 D35 -1.97513 -0.00014 0.00000 -0.00373 -0.00384 -1.97896 D36 -1.64057 0.00054 0.00000 0.02261 0.02267 -1.61790 D37 0.59911 0.00057 0.00000 0.02707 0.02718 0.62629 D38 -3.12125 0.00048 0.00000 0.01662 0.01673 -3.10451 D39 1.15767 0.00016 0.00000 0.00831 0.00828 1.16595 D40 -2.88584 0.00019 0.00000 0.01277 0.01279 -2.87305 D41 -0.32301 0.00010 0.00000 0.00231 0.00234 -0.32067 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.080989 0.001800 NO RMS Displacement 0.014754 0.001200 NO Predicted change in Energy=-3.291057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613114 -1.195221 0.144035 2 1 0 1.276908 -1.309490 1.158502 3 1 0 2.011529 -2.098242 -0.284666 4 6 0 2.139181 0.028869 -0.252722 5 1 0 2.695006 0.068338 -1.172947 6 6 0 1.619851 1.214504 0.253724 7 1 0 1.297017 1.243053 1.278545 8 1 0 2.014701 2.150224 -0.102293 9 6 0 -0.219323 -1.159055 -0.685618 10 1 0 0.100341 -1.181214 -1.711216 11 1 0 -0.611095 -2.096989 -0.332141 12 6 0 -0.737914 0.021400 -0.170030 13 1 0 -1.283148 -0.026979 0.756186 14 6 0 -0.225933 1.250008 -0.567481 15 1 0 0.095581 1.373750 -1.585056 16 1 0 -0.622649 2.147940 -0.126612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074819 0.000000 3 H 1.076088 1.801259 0.000000 4 C 1.390165 2.127504 2.131178 0.000000 5 H 2.121677 3.056971 2.439314 1.075785 0.000000 6 C 2.412229 2.703105 3.378988 1.389935 2.122509 7 H 2.707806 2.555444 3.757448 2.127972 3.056819 8 H 3.378454 3.755472 4.252380 2.130322 2.437902 9 C 2.011829 2.379520 2.453474 2.676024 3.199578 10 H 2.393874 3.104198 2.555117 2.783590 2.929744 11 H 2.446842 2.531151 2.623054 3.477010 4.040532 12 C 2.665734 2.756043 3.473538 2.878293 3.576729 13 H 3.182429 2.891467 4.028449 3.568382 4.422257 14 C 3.141257 3.433450 4.036954 2.680302 3.208554 15 H 3.448518 4.015274 4.173320 2.785699 2.937847 16 H 4.030957 4.148935 4.999394 3.483399 4.052949 6 7 8 9 10 6 C 0.000000 7 H 1.074847 0.000000 8 H 1.076210 1.801317 0.000000 9 C 3.146221 3.453599 4.035153 0.000000 10 H 3.450994 4.030853 4.165560 1.074490 0.000000 11 H 4.035634 4.170262 4.998645 1.076174 1.801841 12 C 2.676214 2.780602 3.480426 1.388612 2.127019 13 H 3.197054 2.922857 4.043885 2.119462 3.055221 14 C 2.020534 2.393165 2.459112 2.411967 2.706552 15 H 2.393715 3.108173 2.546472 2.706152 2.558082 16 H 2.458610 2.545271 2.637463 3.378073 3.757253 11 12 13 14 15 11 H 0.000000 12 C 2.128365 0.000000 13 H 2.433321 1.075870 0.000000 14 C 3.377295 1.389089 2.121436 0.000000 15 H 3.757022 2.127407 3.056853 1.074310 0.000000 16 H 4.249917 2.130103 2.438414 1.076119 1.800634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936746 -1.230446 0.258193 2 1 0 0.770436 -1.292285 1.318265 3 1 0 1.240686 -2.161444 -0.187710 4 6 0 1.414558 -0.039200 -0.275836 5 1 0 1.811486 -0.054094 -1.275606 6 6 0 1.009900 1.180669 0.253402 7 1 0 0.861354 1.261538 1.314859 8 1 0 1.359258 2.089245 -0.205580 9 6 0 -1.006429 -1.179238 -0.260369 10 1 0 -0.861009 -1.253671 -1.322367 11 1 0 -1.353216 -2.090217 0.195709 12 6 0 -1.408953 0.035826 0.277996 13 1 0 -1.794627 0.041784 1.282345 14 6 0 -0.945054 1.231941 -0.254616 15 1 0 -0.793555 1.303512 -1.315779 16 1 0 -1.245413 2.158326 0.203234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918939 4.0417152 2.4747042 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 231.8454537481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619297305 A.U. after 13 cycles Convg = 0.2756D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192045 -0.000438658 0.000763065 2 1 0.000773907 -0.000072557 -0.000142948 3 1 -0.000090814 0.000052396 -0.000135927 4 6 -0.001012813 0.000833012 -0.000189607 5 1 0.000025236 0.000077611 -0.000008053 6 6 0.001261759 -0.000518261 0.000472999 7 1 -0.000260484 -0.000060301 -0.000543970 8 1 -0.000089974 -0.000077696 -0.000001922 9 6 0.000725207 -0.001178988 -0.000331731 10 1 0.000184633 0.000003528 0.000183018 11 1 -0.000076414 0.000009754 -0.000263530 12 6 -0.000643813 0.001633224 0.000172689 13 1 -0.000120356 0.000210975 -0.000029904 14 6 -0.000897004 -0.000196727 -0.000195192 15 1 0.000213271 -0.000181243 0.000053552 16 1 0.000199705 -0.000096068 0.000197460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633224 RMS 0.000501773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001202860 RMS 0.000218239 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06832 0.00844 0.01031 0.01381 0.01659 Eigenvalues --- 0.02000 0.02133 0.02486 0.02659 0.02990 Eigenvalues --- 0.03081 0.03340 0.03549 0.03874 0.04561 Eigenvalues --- 0.05142 0.05769 0.07215 0.08340 0.08512 Eigenvalues --- 0.08929 0.10102 0.10872 0.11449 0.11573 Eigenvalues --- 0.12817 0.14054 0.19481 0.27926 0.30155 Eigenvalues --- 0.34045 0.37841 0.39380 0.40464 0.40498 Eigenvalues --- 0.40688 0.40705 0.40786 0.40965 0.41549 Eigenvalues --- 0.43748 0.49235 Eigenvectors required to have negative eigenvalues: R4 A16 D22 A19 A30 1 0.42296 -0.27877 -0.23002 -0.22281 0.18604 D4 R15 D18 R9 R3 1 0.18351 -0.17283 0.16356 0.15624 -0.15363 RFO step: Lambda0=1.046867983D-05 Lambda=-4.69014205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539621 RMS(Int)= 0.00001980 Iteration 2 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00042 0.00000 -0.00084 -0.00084 2.03027 R2 2.03351 -0.00002 0.00000 -0.00002 -0.00002 2.03350 R3 2.62703 0.00019 0.00000 -0.00105 -0.00104 2.62599 R4 3.80181 -0.00010 0.00000 0.00881 0.00881 3.81062 R5 4.52377 -0.00009 0.00000 -0.00708 -0.00709 4.51667 R6 4.49664 0.00006 0.00000 0.01540 0.01542 4.51206 R7 5.20817 0.00059 0.00000 0.03244 0.03242 5.24059 R8 2.03294 0.00002 0.00000 0.00020 0.00020 2.03314 R9 2.62660 -0.00083 0.00000 -0.00082 -0.00082 2.62578 R10 2.03117 -0.00032 0.00000 -0.00093 -0.00093 2.03023 R11 2.03374 -0.00010 0.00000 -0.00022 -0.00022 2.03353 R12 4.52243 0.00005 0.00000 0.00368 0.00369 4.52612 R13 2.03049 -0.00016 0.00000 -0.00012 -0.00011 2.03038 R14 2.03367 -0.00007 0.00000 -0.00018 -0.00018 2.03349 R15 2.62410 0.00120 0.00000 0.00109 0.00110 2.62519 R16 2.03310 0.00003 0.00000 0.00004 0.00004 2.03314 R17 2.62500 -0.00054 0.00000 0.00044 0.00043 2.62543 R18 2.03015 -0.00001 0.00000 -0.00008 -0.00008 2.03007 R19 2.03357 -0.00007 0.00000 -0.00015 -0.00015 2.03342 A1 1.98517 0.00014 0.00000 0.00096 0.00096 1.98613 A2 2.07300 -0.00023 0.00000 0.00100 0.00100 2.07401 A3 2.13463 0.00020 0.00000 0.00538 0.00536 2.14000 A4 2.07729 0.00006 0.00000 -0.00056 -0.00057 2.07672 A5 1.75995 -0.00017 0.00000 -0.00399 -0.00400 1.75595 A6 1.50087 -0.00013 0.00000 -0.00798 -0.00797 1.49290 A7 1.78355 -0.00001 0.00000 -0.00285 -0.00287 1.78068 A8 1.58359 0.00000 0.00000 -0.00061 -0.00061 1.58298 A9 1.28946 0.00007 0.00000 -0.00710 -0.00710 1.28236 A10 2.06231 0.00003 0.00000 0.00006 0.00006 2.06237 A11 2.10102 0.00019 0.00000 0.00182 0.00182 2.10284 A12 2.06398 -0.00016 0.00000 -0.00169 -0.00169 2.06229 A13 2.07406 0.00021 0.00000 0.00217 0.00217 2.07623 A14 2.07607 -0.00004 0.00000 -0.00006 -0.00006 2.07601 A15 1.98506 -0.00002 0.00000 -0.00001 -0.00002 1.98504 A16 0.99529 0.00039 0.00000 -0.00157 -0.00157 0.99372 A17 1.75225 0.00002 0.00000 0.00195 0.00194 1.75420 A18 1.77453 -0.00005 0.00000 0.00370 0.00369 1.77822 A19 2.15479 -0.00005 0.00000 -0.01149 -0.01150 2.14329 A20 1.48996 0.00016 0.00000 0.00070 0.00071 1.49067 A21 1.98651 -0.00003 0.00000 -0.00007 -0.00007 1.98644 A22 2.07492 -0.00010 0.00000 0.00043 0.00043 2.07535 A23 2.07486 0.00011 0.00000 0.00119 0.00119 2.07605 A24 1.50453 0.00022 0.00000 0.00871 0.00872 1.51325 A25 1.87087 -0.00006 0.00000 -0.00353 -0.00353 1.86733 A26 2.06086 0.00018 0.00000 0.00067 0.00067 2.06154 A27 2.10366 -0.00018 0.00000 0.00019 0.00018 2.10384 A28 2.06336 -0.00001 0.00000 -0.00065 -0.00065 2.06271 A29 1.58207 0.00001 0.00000 -0.00066 -0.00067 1.58140 A30 2.14185 -0.00014 0.00000 0.00030 0.00030 2.14215 A31 1.49172 -0.00004 0.00000 -0.00010 -0.00010 1.49162 A32 2.07510 -0.00005 0.00000 0.00009 0.00009 2.07519 A33 2.07707 0.00003 0.00000 -0.00034 -0.00034 2.07673 A34 1.98479 0.00012 0.00000 0.00046 0.00046 1.98525 D1 -2.31494 -0.00011 0.00000 0.00210 0.00210 -2.31284 D2 1.38869 -0.00009 0.00000 -0.00010 -0.00010 1.38859 D3 -0.55522 -0.00005 0.00000 -0.00461 -0.00463 -0.55985 D4 2.87618 -0.00010 0.00000 -0.00379 -0.00379 2.87238 D5 -0.62431 0.00006 0.00000 -0.00355 -0.00355 -0.62786 D6 0.32638 -0.00011 0.00000 -0.00664 -0.00664 0.31974 D7 3.10908 0.00005 0.00000 -0.00639 -0.00640 3.10268 D8 -1.59114 0.00008 0.00000 0.00039 0.00039 -1.59075 D9 1.19156 0.00024 0.00000 0.00063 0.00063 1.19219 D10 -1.17154 0.00004 0.00000 0.00281 0.00280 -1.16874 D11 1.61116 0.00020 0.00000 0.00306 0.00304 1.61420 D12 1.02718 -0.00004 0.00000 0.00769 0.00768 1.03486 D13 -3.11557 0.00007 0.00000 0.01098 0.01098 -3.10459 D14 -3.10683 -0.00004 0.00000 0.00450 0.00450 -3.10233 D15 -0.96640 0.00007 0.00000 0.00779 0.00780 -0.95860 D16 3.09372 -0.00001 0.00000 0.00157 0.00157 3.09529 D17 -1.12307 0.00004 0.00000 0.00332 0.00331 -1.11976 D18 0.63971 -0.00035 0.00000 -0.00633 -0.00634 0.63338 D19 -3.09421 -0.00007 0.00000 -0.00254 -0.00254 -3.09675 D20 -2.86111 -0.00016 0.00000 -0.00574 -0.00575 -2.86686 D21 -0.31185 0.00012 0.00000 -0.00195 -0.00195 -0.31380 D22 -1.87721 0.00016 0.00000 0.00070 0.00070 -1.87651 D23 1.82732 -0.00009 0.00000 -0.00284 -0.00284 1.82448 D24 2.02248 -0.00002 0.00000 0.00346 0.00346 2.02594 D25 -0.16901 0.00010 0.00000 0.00373 0.00373 -0.16528 D26 -2.18288 0.00001 0.00000 0.00318 0.00318 -2.17970 D27 -1.58299 0.00011 0.00000 -0.00784 -0.00783 -1.59082 D28 1.20136 0.00006 0.00000 -0.00732 -0.00733 1.19403 D29 2.86993 0.00011 0.00000 0.00023 0.00023 2.87016 D30 -0.62891 0.00006 0.00000 0.00074 0.00073 -0.62818 D31 0.31819 0.00014 0.00000 -0.00256 -0.00256 0.31563 D32 3.10254 0.00010 0.00000 -0.00205 -0.00205 3.10048 D33 -0.49235 -0.00006 0.00000 -0.00448 -0.00448 -0.49683 D34 1.75184 -0.00024 0.00000 -0.00455 -0.00455 1.74729 D35 -1.97896 -0.00002 0.00000 -0.00401 -0.00401 -1.98297 D36 -1.61790 0.00018 0.00000 0.00288 0.00288 -1.61501 D37 0.62629 0.00000 0.00000 0.00281 0.00282 0.62910 D38 -3.10451 0.00022 0.00000 0.00336 0.00336 -3.10116 D39 1.16595 0.00018 0.00000 0.00366 0.00366 1.16961 D40 -2.87305 -0.00001 0.00000 0.00359 0.00359 -2.86946 D41 -0.32067 0.00021 0.00000 0.00413 0.00413 -0.31654 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.023761 0.001800 NO RMS Displacement 0.005401 0.001200 NO Predicted change in Energy=-1.827260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617469 -1.196638 0.143866 2 1 0 1.289481 -1.316169 1.159946 3 1 0 2.012920 -2.096801 -0.293479 4 6 0 2.137538 0.029482 -0.252592 5 1 0 2.689013 0.072737 -1.175384 6 6 0 1.618762 1.213318 0.257428 7 1 0 1.294992 1.240820 1.281464 8 1 0 2.011835 2.149933 -0.097855 9 6 0 -0.221802 -1.159660 -0.681936 10 1 0 0.103528 -1.185514 -1.705603 11 1 0 -0.615055 -2.096394 -0.327216 12 6 0 -0.740674 0.023749 -0.171870 13 1 0 -1.291025 -0.020349 0.751552 14 6 0 -0.224313 1.250536 -0.570078 15 1 0 0.099967 1.371901 -1.587017 16 1 0 -0.619470 2.149944 -0.131013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074375 0.000000 3 H 1.076080 1.801442 0.000000 4 C 1.389612 2.127261 2.130325 0.000000 5 H 2.121306 3.056389 2.437572 1.075890 0.000000 6 C 2.412630 2.705784 3.378719 1.389501 2.121157 7 H 2.709118 2.559881 3.759732 2.128509 3.056765 8 H 3.378386 3.757356 4.251238 2.129802 2.436058 9 C 2.016491 2.387677 2.454204 2.676730 3.199240 10 H 2.390121 3.104018 2.543682 2.779326 2.923878 11 H 2.452680 2.539224 2.628191 3.478748 4.042448 12 C 2.673924 2.773201 3.477614 2.879349 3.573820 13 H 3.195664 2.916324 4.039776 3.572930 4.422945 14 C 3.144922 3.445654 4.035639 2.677706 3.200168 15 H 3.449081 4.023241 4.167076 2.781092 2.925821 16 H 4.034732 4.162284 4.999072 3.480263 4.043706 6 7 8 9 10 6 C 0.000000 7 H 1.074353 0.000000 8 H 1.076095 1.800798 0.000000 9 C 3.146603 3.452233 4.035306 0.000000 10 H 3.450191 4.028555 4.165537 1.074431 0.000000 11 H 4.035584 4.168109 4.998445 1.076078 1.801670 12 C 2.676996 2.781614 3.478856 1.389192 2.127753 13 H 3.198899 2.925549 4.042339 2.120414 3.056141 14 C 2.020662 2.395118 2.456067 2.412792 2.707626 15 H 2.394549 3.110218 2.545227 2.707676 2.560165 16 H 2.457202 2.546913 2.631514 3.378629 3.758635 11 12 13 14 15 11 H 0.000000 12 C 2.129535 0.000000 13 H 2.435290 1.075889 0.000000 14 C 3.378403 1.389318 2.121256 0.000000 15 H 3.758647 2.127635 3.056488 1.074268 0.000000 16 H 4.250871 2.130039 2.437228 1.076040 1.800802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964140 -1.214336 0.256039 2 1 0 0.808022 -1.284885 1.316667 3 1 0 1.280797 -2.136856 -0.198530 4 6 0 1.413439 -0.012101 -0.276673 5 1 0 1.805262 -0.015539 -1.278672 6 6 0 0.987529 1.198180 0.256745 7 1 0 0.837088 1.274831 1.317748 8 1 0 1.317952 2.114219 -0.201157 9 6 0 -0.986070 -1.198200 -0.256459 10 1 0 -0.834027 -1.273201 -1.317430 11 1 0 -1.316764 -2.114381 0.200923 12 6 0 -1.412068 0.011659 0.277041 13 1 0 -1.802679 0.014273 1.279514 14 6 0 -0.966714 1.214514 -0.256816 15 1 0 -0.814391 1.286888 -1.317764 16 1 0 -1.282798 2.136354 0.199434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898812 4.0366477 2.4720893 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 231.7751349200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619317480 A.U. after 11 cycles Convg = 0.9981D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019517 -0.000201457 0.000373608 2 1 0.000198886 -0.000033364 0.000003701 3 1 -0.000003817 0.000033169 0.000030151 4 6 -0.000520182 0.000371511 -0.000214491 5 1 0.000023886 -0.000000479 0.000036133 6 6 0.000605542 0.000031958 -0.000164233 7 1 -0.000308505 -0.000208447 -0.000173637 8 1 0.000071423 -0.000031012 0.000042431 9 6 0.000385890 -0.000371008 -0.000303214 10 1 -0.000091017 0.000045188 0.000085237 11 1 -0.000063627 0.000018680 -0.000136954 12 6 -0.000016756 0.000551235 0.000239515 13 1 -0.000019976 0.000094187 -0.000009043 14 6 -0.000525959 -0.000133789 0.000055541 15 1 0.000274963 -0.000132318 0.000066090 16 1 0.000008767 -0.000034053 0.000069165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605542 RMS 0.000225568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410147 RMS 0.000097109 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06575 0.00687 0.01016 0.01331 0.01659 Eigenvalues --- 0.01992 0.02128 0.02476 0.02653 0.03022 Eigenvalues --- 0.03078 0.03243 0.03559 0.03890 0.04508 Eigenvalues --- 0.05118 0.05794 0.07199 0.08330 0.08508 Eigenvalues --- 0.08914 0.10101 0.10879 0.11442 0.11577 Eigenvalues --- 0.12788 0.14040 0.19490 0.27782 0.30064 Eigenvalues --- 0.34044 0.37833 0.39373 0.40464 0.40497 Eigenvalues --- 0.40688 0.40705 0.40785 0.40965 0.41542 Eigenvalues --- 0.43729 0.49218 Eigenvectors required to have negative eigenvalues: R4 A16 D22 D4 A19 1 0.41366 -0.27769 -0.23423 0.20046 -0.19981 A30 D18 R15 A3 D5 1 0.18945 0.17759 -0.17136 -0.17092 0.16613 RFO step: Lambda0=4.680551042D-06 Lambda=-9.09175780D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208710 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00009 0.00000 -0.00042 -0.00042 2.02985 R2 2.03350 -0.00004 0.00000 -0.00009 -0.00009 2.03340 R3 2.62599 0.00013 0.00000 -0.00135 -0.00135 2.62464 R4 3.81062 -0.00006 0.00000 0.00876 0.00876 3.81938 R5 4.51667 0.00003 0.00000 0.00140 0.00140 4.51807 R6 4.51206 0.00005 0.00000 0.00629 0.00629 4.51835 R7 5.24059 0.00012 0.00000 0.00967 0.00967 5.25026 R8 2.03314 -0.00002 0.00000 -0.00001 -0.00001 2.03312 R9 2.62578 -0.00038 0.00000 0.00025 0.00025 2.62602 R10 2.03023 0.00013 0.00000 0.00005 0.00005 2.03028 R11 2.03353 -0.00001 0.00000 -0.00016 -0.00016 2.03336 R12 4.52612 -0.00016 0.00000 -0.00435 -0.00435 4.52177 R13 2.03038 -0.00014 0.00000 -0.00039 -0.00038 2.03000 R14 2.03349 -0.00004 0.00000 -0.00014 -0.00014 2.03335 R15 2.62519 0.00041 0.00000 -0.00031 -0.00031 2.62489 R16 2.03314 0.00000 0.00000 -0.00003 -0.00003 2.03311 R17 2.62543 -0.00031 0.00000 0.00085 0.00084 2.62627 R18 2.03007 0.00001 0.00000 -0.00008 -0.00008 2.02999 R19 2.03342 0.00000 0.00000 -0.00001 -0.00001 2.03341 A1 1.98613 0.00001 0.00000 0.00003 0.00002 1.98615 A2 2.07401 0.00000 0.00000 0.00246 0.00246 2.07647 A3 2.14000 0.00005 0.00000 -0.00101 -0.00101 2.13899 A4 2.07672 -0.00002 0.00000 0.00027 0.00026 2.07698 A5 1.75595 -0.00003 0.00000 -0.00160 -0.00160 1.75434 A6 1.49290 0.00002 0.00000 -0.00228 -0.00228 1.49062 A7 1.78068 -0.00004 0.00000 -0.00245 -0.00245 1.77823 A8 1.58298 -0.00006 0.00000 -0.00181 -0.00181 1.58118 A9 1.28236 0.00002 0.00000 -0.00065 -0.00065 1.28171 A10 2.06237 0.00000 0.00000 0.00031 0.00031 2.06268 A11 2.10284 0.00009 0.00000 0.00077 0.00077 2.10362 A12 2.06229 -0.00006 0.00000 -0.00022 -0.00022 2.06207 A13 2.07623 -0.00007 0.00000 -0.00155 -0.00155 2.07468 A14 2.07601 0.00003 0.00000 0.00019 0.00019 2.07620 A15 1.98504 0.00007 0.00000 0.00085 0.00085 1.98588 A16 0.99372 0.00021 0.00000 -0.00003 -0.00003 0.99370 A17 1.75420 0.00003 0.00000 0.00054 0.00054 1.75474 A18 1.77822 -0.00005 0.00000 0.00012 0.00012 1.77834 A19 2.14329 0.00007 0.00000 -0.00459 -0.00459 2.13870 A20 1.49067 0.00007 0.00000 0.00011 0.00011 1.49078 A21 1.98644 0.00001 0.00000 0.00034 0.00034 1.98678 A22 2.07535 -0.00004 0.00000 0.00012 0.00012 2.07547 A23 2.07605 -0.00001 0.00000 0.00114 0.00114 2.07719 A24 1.51325 0.00006 0.00000 0.00364 0.00364 1.51689 A25 1.86733 0.00001 0.00000 -0.00126 -0.00126 1.86607 A26 2.06154 0.00009 0.00000 0.00100 0.00100 2.06253 A27 2.10384 -0.00005 0.00000 0.00022 0.00022 2.10406 A28 2.06271 -0.00004 0.00000 -0.00070 -0.00070 2.06201 A29 1.58140 0.00003 0.00000 -0.00092 -0.00093 1.58048 A30 2.14215 -0.00018 0.00000 -0.00089 -0.00088 2.14127 A31 1.49162 0.00003 0.00000 0.00232 0.00232 1.49394 A32 2.07519 0.00001 0.00000 -0.00005 -0.00005 2.07513 A33 2.07673 -0.00003 0.00000 -0.00078 -0.00078 2.07595 A34 1.98525 0.00008 0.00000 0.00053 0.00053 1.98577 D1 -2.31284 -0.00007 0.00000 0.00225 0.00225 -2.31059 D2 1.38859 -0.00005 0.00000 -0.00255 -0.00255 1.38604 D3 -0.55985 0.00000 0.00000 -0.00129 -0.00129 -0.56115 D4 2.87238 -0.00007 0.00000 -0.00062 -0.00062 2.87177 D5 -0.62786 0.00002 0.00000 0.00203 0.00203 -0.62583 D6 0.31974 -0.00006 0.00000 -0.00565 -0.00565 0.31409 D7 3.10268 0.00003 0.00000 -0.00300 -0.00300 3.09968 D8 -1.59075 0.00001 0.00000 -0.00219 -0.00219 -1.59293 D9 1.19219 0.00010 0.00000 0.00047 0.00047 1.19266 D10 -1.16874 -0.00005 0.00000 -0.00203 -0.00204 -1.17078 D11 1.61420 0.00004 0.00000 0.00062 0.00062 1.61481 D12 1.03486 -0.00003 0.00000 0.00173 0.00173 1.03659 D13 -3.10459 -0.00004 0.00000 0.00321 0.00321 -3.10138 D14 -3.10233 -0.00007 0.00000 0.00053 0.00053 -3.10179 D15 -0.95860 -0.00008 0.00000 0.00201 0.00201 -0.95659 D16 3.09529 0.00000 0.00000 0.00241 0.00241 3.09770 D17 -1.11976 -0.00002 0.00000 0.00270 0.00270 -1.11706 D18 0.63338 -0.00020 0.00000 -0.00492 -0.00492 0.62846 D19 -3.09675 -0.00011 0.00000 -0.00557 -0.00557 -3.10233 D20 -2.86686 -0.00010 0.00000 -0.00216 -0.00216 -2.86901 D21 -0.31380 -0.00001 0.00000 -0.00282 -0.00282 -0.31662 D22 -1.87651 0.00014 0.00000 0.00064 0.00064 -1.87587 D23 1.82448 0.00007 0.00000 0.00142 0.00142 1.82590 D24 2.02594 0.00003 0.00000 0.00324 0.00324 2.02918 D25 -0.16528 0.00008 0.00000 0.00446 0.00446 -0.16082 D26 -2.17970 0.00000 0.00000 0.00246 0.00245 -2.17724 D27 -1.59082 0.00006 0.00000 -0.00373 -0.00373 -1.59455 D28 1.19403 0.00007 0.00000 -0.00225 -0.00225 1.19178 D29 2.87016 -0.00001 0.00000 0.00053 0.00053 2.87069 D30 -0.62818 0.00001 0.00000 0.00201 0.00201 -0.62617 D31 0.31563 0.00006 0.00000 -0.00252 -0.00252 0.31311 D32 3.10048 0.00008 0.00000 -0.00104 -0.00104 3.09944 D33 -0.49683 0.00005 0.00000 -0.00143 -0.00143 -0.49825 D34 1.74729 -0.00014 0.00000 -0.00320 -0.00320 1.74409 D35 -1.98297 0.00000 0.00000 -0.00360 -0.00360 -1.98657 D36 -1.61501 0.00007 0.00000 0.00012 0.00012 -1.61489 D37 0.62910 -0.00012 0.00000 -0.00165 -0.00165 0.62745 D38 -3.10116 0.00002 0.00000 -0.00205 -0.00205 -3.10320 D39 1.16961 0.00011 0.00000 0.00194 0.00194 1.17155 D40 -2.86946 -0.00008 0.00000 0.00017 0.00017 -2.86930 D41 -0.31654 0.00006 0.00000 -0.00023 -0.00023 -0.31677 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.007401 0.001800 NO RMS Displacement 0.002088 0.001200 NO Predicted change in Energy=-2.205460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620713 -1.196739 0.144485 2 1 0 1.293398 -1.318641 1.160264 3 1 0 2.014777 -2.096111 -0.295612 4 6 0 2.136785 0.029778 -0.253463 5 1 0 2.687816 0.073847 -1.176473 6 6 0 1.617507 1.213283 0.257167 7 1 0 1.292707 1.238138 1.280972 8 1 0 2.011566 2.150215 -0.095922 9 6 0 -0.223863 -1.159748 -0.680819 10 1 0 0.103806 -1.186177 -1.703512 11 1 0 -0.617091 -2.096328 -0.325895 12 6 0 -0.741470 0.024475 -0.171797 13 1 0 -1.293817 -0.017553 0.750510 14 6 0 -0.223291 1.250910 -0.570284 15 1 0 0.103193 1.370968 -1.586630 16 1 0 -0.619567 2.150577 -0.132779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074152 0.000000 3 H 1.076031 1.801229 0.000000 4 C 1.388898 2.127948 2.129805 0.000000 5 H 2.120855 3.056757 2.436722 1.075883 0.000000 6 C 2.412657 2.707632 3.378680 1.389632 2.121132 7 H 2.706994 2.559627 3.758220 2.127696 3.056295 8 H 3.378264 3.758554 4.251020 2.129965 2.436434 9 C 2.021127 2.391007 2.456964 2.677735 3.200828 10 H 2.390860 3.103851 2.542041 2.777444 2.922762 11 H 2.457292 2.542329 2.632042 3.479858 4.044199 12 C 2.677930 2.778315 3.479815 2.879419 3.573768 13 H 3.201911 2.924793 4.044944 3.574806 4.424366 14 C 3.146782 3.449310 4.035709 2.676098 3.198044 15 H 3.448586 4.024427 4.164314 2.776981 2.920792 16 H 4.037358 4.167358 5.000065 3.479919 4.042387 6 7 8 9 10 6 C 0.000000 7 H 1.074379 0.000000 8 H 1.076009 1.801244 0.000000 9 C 3.146702 3.449415 4.036719 0.000000 10 H 3.448618 4.024666 4.165982 1.074229 0.000000 11 H 4.035705 4.165095 4.999585 1.076003 1.801637 12 C 2.676200 2.778740 3.479043 1.389030 2.127516 13 H 3.199086 2.923741 4.042428 2.120875 3.056347 14 C 2.018571 2.392815 2.455271 2.413191 2.707507 15 H 2.391150 3.107367 2.543880 2.707763 2.559815 16 H 2.456640 2.547162 2.631391 3.378636 3.758245 11 12 13 14 15 11 H 0.000000 12 C 2.130028 0.000000 13 H 2.436783 1.075873 0.000000 14 C 3.379173 1.389765 2.121208 0.000000 15 H 3.759042 2.127969 3.056444 1.074227 0.000000 16 H 4.251294 2.129952 2.436309 1.076033 1.801070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978506 1.205739 -0.255964 2 1 0 0.823301 1.280489 -1.316212 3 1 0 1.301945 2.124484 0.201351 4 6 0 1.412757 -0.001091 0.276979 5 1 0 1.804466 -0.002418 1.279020 6 6 0 0.975183 -1.206916 -0.257429 7 1 0 0.822640 -1.279137 -1.318468 8 1 0 1.298683 -2.126533 0.198035 9 6 0 -0.976740 1.207264 0.255858 10 1 0 -0.821172 1.281007 1.316202 11 1 0 -1.299122 2.126445 -0.201261 12 6 0 -1.412935 0.000796 -0.276658 13 1 0 -1.806074 0.000118 -1.278129 14 6 0 -0.976695 -1.205926 0.257159 15 1 0 -0.822387 -1.278808 1.317744 16 1 0 -1.302742 -2.124846 -0.197951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895698 4.0343714 2.4710400 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 231.7510522538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321972 A.U. after 14 cycles Convg = 0.8708D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390071 -0.000050356 0.000153045 2 1 0.000050307 0.000132845 0.000075964 3 1 0.000015236 0.000022098 0.000018140 4 6 -0.000127960 -0.000235809 -0.000122254 5 1 0.000006227 -0.000040157 0.000013726 6 6 -0.000353859 0.000225006 0.000037741 7 1 -0.000058165 -0.000043255 -0.000089002 8 1 0.000040195 0.000017217 0.000033184 9 6 -0.000355881 0.000253625 -0.000265711 10 1 -0.000052858 0.000024640 -0.000003036 11 1 -0.000024230 0.000020516 -0.000034339 12 6 0.000119440 -0.000284782 0.000103742 13 1 0.000009354 -0.000012286 0.000005811 14 6 0.000323067 0.000031773 0.000115518 15 1 -0.000016007 -0.000073745 -0.000053265 16 1 0.000035063 0.000012668 0.000010736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390071 RMS 0.000143591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250017 RMS 0.000073286 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07857 0.00967 0.01055 0.01285 0.01695 Eigenvalues --- 0.01978 0.02152 0.02345 0.02659 0.02953 Eigenvalues --- 0.03028 0.03090 0.03553 0.03966 0.04642 Eigenvalues --- 0.05188 0.05797 0.07202 0.08332 0.08508 Eigenvalues --- 0.08927 0.10088 0.10892 0.11441 0.11622 Eigenvalues --- 0.12802 0.14121 0.19463 0.27804 0.30097 Eigenvalues --- 0.34031 0.37834 0.39375 0.40464 0.40496 Eigenvalues --- 0.40687 0.40704 0.40785 0.40963 0.41544 Eigenvalues --- 0.43727 0.49188 Eigenvectors required to have negative eigenvalues: R4 A16 D22 A19 A30 1 0.43904 -0.27782 -0.21885 -0.21424 0.17832 R15 D4 R6 R9 R3 1 -0.17794 0.16670 0.16364 0.16205 -0.16051 RFO step: Lambda0=2.715820117D-06 Lambda=-4.14535056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113041 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 -0.00002 0.00000 -0.00001 -0.00001 2.02985 R2 2.03340 -0.00002 0.00000 -0.00004 -0.00004 2.03336 R3 2.62464 -0.00019 0.00000 0.00041 0.00042 2.62505 R4 3.81938 0.00012 0.00000 -0.00180 -0.00180 3.81758 R5 4.51807 0.00008 0.00000 0.00207 0.00207 4.52014 R6 4.51835 0.00018 0.00000 0.00481 0.00481 4.52315 R7 5.25026 -0.00007 0.00000 0.00170 0.00170 5.25196 R8 2.03312 -0.00001 0.00000 -0.00001 -0.00001 2.03311 R9 2.62602 0.00019 0.00000 -0.00033 -0.00033 2.62570 R10 2.03028 -0.00005 0.00000 0.00028 0.00028 2.03056 R11 2.03336 0.00002 0.00000 0.00001 0.00001 2.03338 R12 4.52177 -0.00025 0.00000 -0.00269 -0.00269 4.51908 R13 2.03000 -0.00006 0.00000 -0.00024 -0.00024 2.02976 R14 2.03335 -0.00002 0.00000 -0.00005 -0.00005 2.03330 R15 2.62489 -0.00025 0.00000 0.00031 0.00031 2.62520 R16 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03308 R17 2.62627 0.00006 0.00000 -0.00027 -0.00027 2.62601 R18 2.02999 0.00004 0.00000 0.00005 0.00005 2.03005 R19 2.03341 0.00000 0.00000 0.00000 0.00000 2.03340 A1 1.98615 0.00003 0.00000 0.00040 0.00040 1.98655 A2 2.07647 -0.00002 0.00000 -0.00114 -0.00114 2.07533 A3 2.13899 0.00003 0.00000 0.00356 0.00356 2.14255 A4 2.07698 0.00002 0.00000 -0.00084 -0.00085 2.07613 A5 1.75434 0.00003 0.00000 0.00008 0.00008 1.75442 A6 1.49062 0.00004 0.00000 0.00087 0.00087 1.49149 A7 1.77823 -0.00013 0.00000 -0.00084 -0.00084 1.77739 A8 1.58118 -0.00011 0.00000 -0.00166 -0.00166 1.57951 A9 1.28171 -0.00003 0.00000 -0.00191 -0.00191 1.27979 A10 2.06268 -0.00004 0.00000 -0.00015 -0.00015 2.06253 A11 2.10362 0.00000 0.00000 0.00004 0.00004 2.10365 A12 2.06207 0.00005 0.00000 0.00063 0.00063 2.06270 A13 2.07468 -0.00003 0.00000 -0.00104 -0.00104 2.07364 A14 2.07620 0.00000 0.00000 0.00073 0.00073 2.07693 A15 1.98588 -0.00002 0.00000 0.00109 0.00109 1.98698 A16 0.99370 -0.00023 0.00000 0.00155 0.00155 0.99525 A17 1.75474 0.00003 0.00000 0.00025 0.00025 1.75499 A18 1.77834 -0.00004 0.00000 -0.00049 -0.00049 1.77784 A19 2.13870 -0.00002 0.00000 0.00171 0.00171 2.14041 A20 1.49078 0.00006 0.00000 0.00148 0.00148 1.49226 A21 1.98678 -0.00002 0.00000 0.00005 0.00004 1.98682 A22 2.07547 0.00003 0.00000 -0.00087 -0.00087 2.07460 A23 2.07719 -0.00001 0.00000 -0.00024 -0.00024 2.07695 A24 1.51689 0.00002 0.00000 0.00002 0.00003 1.51691 A25 1.86607 -0.00009 0.00000 -0.00035 -0.00035 1.86573 A26 2.06253 0.00004 0.00000 0.00072 0.00072 2.06326 A27 2.10406 -0.00004 0.00000 -0.00051 -0.00051 2.10355 A28 2.06201 0.00001 0.00000 0.00010 0.00010 2.06211 A29 1.58048 0.00002 0.00000 -0.00050 -0.00050 1.57998 A30 2.14127 0.00008 0.00000 -0.00031 -0.00031 2.14096 A31 1.49394 -0.00009 0.00000 -0.00051 -0.00051 1.49343 A32 2.07513 -0.00004 0.00000 -0.00018 -0.00018 2.07495 A33 2.07595 0.00000 0.00000 0.00072 0.00072 2.07667 A34 1.98577 0.00003 0.00000 0.00033 0.00033 1.98610 D1 -2.31059 -0.00002 0.00000 -0.00166 -0.00166 -2.31226 D2 1.38604 -0.00009 0.00000 0.00134 0.00134 1.38738 D3 -0.56115 0.00007 0.00000 0.00178 0.00178 -0.55936 D4 2.87177 0.00004 0.00000 -0.00315 -0.00315 2.86861 D5 -0.62583 0.00007 0.00000 -0.00140 -0.00140 -0.62723 D6 0.31409 -0.00003 0.00000 -0.00038 -0.00038 0.31371 D7 3.09968 0.00000 0.00000 0.00138 0.00138 3.10106 D8 -1.59293 0.00001 0.00000 0.00042 0.00043 -1.59251 D9 1.19266 0.00004 0.00000 0.00218 0.00218 1.19484 D10 -1.17078 -0.00001 0.00000 -0.00048 -0.00048 -1.17125 D11 1.61481 0.00001 0.00000 0.00128 0.00128 1.61609 D12 1.03659 0.00001 0.00000 -0.00083 -0.00083 1.03576 D13 -3.10138 -0.00001 0.00000 -0.00117 -0.00117 -3.10255 D14 -3.10179 0.00000 0.00000 -0.00201 -0.00201 -3.10381 D15 -0.95659 -0.00002 0.00000 -0.00235 -0.00235 -0.95894 D16 3.09770 -0.00003 0.00000 -0.00280 -0.00280 3.09490 D17 -1.11706 -0.00003 0.00000 -0.00272 -0.00272 -1.11978 D18 0.62846 0.00005 0.00000 -0.00348 -0.00348 0.62498 D19 -3.10233 -0.00005 0.00000 -0.00169 -0.00169 -3.10402 D20 -2.86901 0.00006 0.00000 -0.00188 -0.00188 -2.87089 D21 -0.31662 -0.00003 0.00000 -0.00009 -0.00009 -0.31670 D22 -1.87587 -0.00008 0.00000 0.00231 0.00231 -1.87356 D23 1.82590 0.00001 0.00000 0.00068 0.00068 1.82658 D24 2.02918 0.00008 0.00000 0.00079 0.00079 2.02997 D25 -0.16082 0.00007 0.00000 0.00156 0.00156 -0.15926 D26 -2.17724 0.00008 0.00000 0.00158 0.00157 -2.17567 D27 -1.59455 -0.00003 0.00000 0.00071 0.00072 -1.59384 D28 1.19178 0.00000 0.00000 0.00174 0.00174 1.19352 D29 2.87069 -0.00002 0.00000 -0.00134 -0.00134 2.86935 D30 -0.62617 0.00001 0.00000 -0.00032 -0.00032 -0.62649 D31 0.31311 -0.00002 0.00000 0.00060 0.00060 0.31371 D32 3.09944 0.00001 0.00000 0.00162 0.00162 3.10106 D33 -0.49825 -0.00008 0.00000 0.00099 0.00099 -0.49727 D34 1.74409 0.00002 0.00000 0.00018 0.00017 1.74426 D35 -1.98657 0.00002 0.00000 0.00188 0.00188 -1.98469 D36 -1.61489 -0.00014 0.00000 -0.00029 -0.00029 -1.61518 D37 0.62745 -0.00004 0.00000 -0.00110 -0.00110 0.62635 D38 -3.10320 -0.00004 0.00000 0.00060 0.00060 -3.10260 D39 1.17155 -0.00010 0.00000 0.00086 0.00086 1.17240 D40 -2.86930 0.00000 0.00000 0.00004 0.00004 -2.86925 D41 -0.31677 -0.00001 0.00000 0.00175 0.00175 -0.31502 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003688 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-7.148336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619747 -1.196607 0.145389 2 1 0 1.295150 -1.316992 1.162216 3 1 0 2.014323 -2.095971 -0.294208 4 6 0 2.135955 0.029636 -0.253996 5 1 0 2.687251 0.072421 -1.176900 6 6 0 1.617927 1.213556 0.256470 7 1 0 1.291643 1.237224 1.279985 8 1 0 2.012588 2.150451 -0.096063 9 6 0 -0.223075 -1.159602 -0.681504 10 1 0 0.103410 -1.184402 -1.704485 11 1 0 -0.616620 -2.096490 -0.327829 12 6 0 -0.741246 0.024109 -0.171418 13 1 0 -1.293906 -0.018203 0.750671 14 6 0 -0.223760 1.250675 -0.569915 15 1 0 0.102934 1.370579 -1.586241 16 1 0 -0.619152 2.150511 -0.131961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074148 0.000000 3 H 1.076007 1.801441 0.000000 4 C 1.389118 2.127443 2.129463 0.000000 5 H 2.120954 3.056122 2.435960 1.075877 0.000000 6 C 2.412722 2.707071 3.378364 1.389458 2.121365 7 H 2.705272 2.556932 3.756400 2.127023 3.056268 8 H 3.378672 3.757812 4.251043 2.130263 2.437537 9 C 2.020177 2.393550 2.456163 2.676205 3.198952 10 H 2.391958 3.107378 2.543901 2.776517 2.921333 11 H 2.456637 2.546118 2.631158 3.478869 4.042359 12 C 2.676715 2.779215 3.478933 2.878391 3.573222 13 H 3.200684 2.925651 4.043918 3.574296 4.424179 14 C 3.146326 3.449678 4.035477 2.675630 3.198546 15 H 3.448146 4.024728 4.164100 2.776001 2.920868 16 H 4.036433 4.166896 4.999412 3.479025 4.042605 6 7 8 9 10 6 C 0.000000 7 H 1.074525 0.000000 8 H 1.076016 1.802014 0.000000 9 C 3.146579 3.447693 4.037002 0.000000 10 H 3.448087 4.022839 4.165721 1.074103 0.000000 11 H 4.036212 4.164155 5.000297 1.075976 1.801536 12 C 2.676484 2.776842 3.480030 1.389194 2.127026 13 H 3.200037 2.922556 4.043875 2.121461 3.056191 14 C 2.018935 2.391392 2.456702 2.412859 2.706269 15 H 2.390699 3.105811 2.544722 2.706778 2.557716 16 H 2.456275 2.545353 2.631985 3.378716 3.757202 11 12 13 14 15 11 H 0.000000 12 C 2.130009 0.000000 13 H 2.437449 1.075859 0.000000 14 C 3.378826 1.389624 2.121135 0.000000 15 H 3.757916 2.127756 3.056311 1.074255 0.000000 16 H 4.251516 2.130269 2.436730 1.076031 1.801286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976497 -1.206627 0.256868 2 1 0 0.824146 -1.279702 1.317643 3 1 0 1.299475 -2.125671 -0.200115 4 6 0 1.411921 -0.000586 -0.277473 5 1 0 1.803831 -0.000911 -1.279430 6 6 0 0.976919 1.206095 0.256651 7 1 0 0.823045 1.277229 1.317720 8 1 0 1.302071 2.125371 -0.198342 9 6 0 -0.977327 -1.206044 -0.256635 10 1 0 -0.823160 -1.278285 -1.317159 11 1 0 -1.301190 -2.125262 0.199300 12 6 0 -1.412531 0.000410 0.277149 13 1 0 -1.805923 0.001172 1.278505 14 6 0 -0.975702 1.206814 -0.256544 15 1 0 -0.821198 1.279430 -1.317147 16 1 0 -1.299759 2.126254 0.198933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898425 4.0358269 2.4719664 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 231.7702740560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321454 A.U. after 14 cycles Convg = 0.9525D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308005 0.000008514 -0.000135722 2 1 -0.000174579 0.000035895 0.000014599 3 1 0.000007575 -0.000039225 0.000064271 4 6 0.000162050 0.000011762 -0.000053404 5 1 -0.000033824 0.000013641 -0.000011092 6 6 -0.000179925 -0.000172453 0.000283677 7 1 0.000089685 0.000103164 -0.000171005 8 1 -0.000051472 -0.000005461 0.000019107 9 6 -0.000234046 0.000153088 0.000116991 10 1 0.000092114 -0.000037668 -0.000068893 11 1 -0.000033583 -0.000012979 -0.000039554 12 6 -0.000036197 0.000116124 0.000033940 13 1 0.000056606 -0.000068706 0.000025866 14 6 0.000088561 -0.000053242 -0.000046004 15 1 -0.000050684 -0.000032861 -0.000026233 16 1 -0.000010286 -0.000019593 -0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308005 RMS 0.000104776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225106 RMS 0.000051778 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07463 0.00716 0.01078 0.01300 0.01678 Eigenvalues --- 0.01961 0.02047 0.02303 0.02631 0.02896 Eigenvalues --- 0.03094 0.03179 0.03556 0.03888 0.04676 Eigenvalues --- 0.05106 0.05786 0.07298 0.08383 0.08663 Eigenvalues --- 0.08933 0.10073 0.10921 0.11428 0.11575 Eigenvalues --- 0.12813 0.14094 0.19716 0.27785 0.30230 Eigenvalues --- 0.34202 0.37854 0.39428 0.40464 0.40496 Eigenvalues --- 0.40686 0.40708 0.40805 0.40961 0.41576 Eigenvalues --- 0.43727 0.49197 Eigenvectors required to have negative eigenvalues: R4 A16 R6 A19 D22 1 0.45093 -0.26189 0.21882 -0.20417 -0.18988 R15 A30 R12 R3 R9 1 -0.17863 0.17512 -0.17077 -0.16322 0.16226 RFO step: Lambda0=5.422307822D-07 Lambda=-1.86013474D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069701 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 0.00009 0.00000 0.00016 0.00016 2.03001 R2 2.03336 0.00001 0.00000 0.00001 0.00001 2.03337 R3 2.62505 -0.00002 0.00000 0.00039 0.00039 2.62544 R4 3.81758 0.00012 0.00000 -0.00100 -0.00100 3.81658 R5 4.52014 0.00001 0.00000 -0.00052 -0.00052 4.51963 R6 4.52315 0.00000 0.00000 -0.00293 -0.00293 4.52023 R7 5.25196 -0.00001 0.00000 -0.00367 -0.00367 5.24829 R8 2.03311 -0.00001 0.00000 -0.00003 -0.00003 2.03308 R9 2.62570 0.00004 0.00000 -0.00030 -0.00030 2.62540 R10 2.03056 -0.00023 0.00000 -0.00041 -0.00041 2.03015 R11 2.03338 -0.00003 0.00000 -0.00001 -0.00001 2.03336 R12 4.51908 0.00001 0.00000 0.00106 0.00106 4.52014 R13 2.02976 0.00010 0.00000 0.00024 0.00024 2.03000 R14 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 R15 2.62520 -0.00008 0.00000 0.00038 0.00038 2.62558 R16 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R17 2.62601 -0.00011 0.00000 -0.00054 -0.00054 2.62547 R18 2.03005 0.00001 0.00000 0.00000 0.00000 2.03005 R19 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03338 A1 1.98655 0.00001 0.00000 -0.00028 -0.00028 1.98627 A2 2.07533 -0.00002 0.00000 -0.00014 -0.00014 2.07519 A3 2.14255 -0.00007 0.00000 -0.00108 -0.00108 2.14147 A4 2.07613 0.00004 0.00000 0.00045 0.00045 2.07658 A5 1.75442 0.00004 0.00000 0.00070 0.00070 1.75512 A6 1.49149 0.00001 0.00000 0.00104 0.00104 1.49252 A7 1.77739 0.00000 0.00000 0.00043 0.00043 1.77782 A8 1.57951 0.00002 0.00000 0.00021 0.00021 1.57972 A9 1.27979 0.00006 0.00000 0.00142 0.00142 1.28121 A10 2.06253 0.00005 0.00000 0.00014 0.00014 2.06267 A11 2.10365 -0.00012 0.00000 -0.00052 -0.00052 2.10313 A12 2.06270 0.00006 0.00000 0.00012 0.00012 2.06283 A13 2.07364 0.00013 0.00000 0.00060 0.00060 2.07425 A14 2.07693 -0.00004 0.00000 0.00015 0.00015 2.07707 A15 1.98698 -0.00009 0.00000 -0.00035 -0.00035 1.98663 A16 0.99525 -0.00001 0.00000 0.00038 0.00038 0.99563 A17 1.75499 0.00002 0.00000 0.00012 0.00012 1.75511 A18 1.77784 0.00004 0.00000 0.00005 0.00005 1.77789 A19 2.14041 -0.00006 0.00000 0.00063 0.00063 2.14104 A20 1.49226 0.00001 0.00000 0.00021 0.00021 1.49247 A21 1.98682 -0.00003 0.00000 -0.00022 -0.00022 1.98660 A22 2.07460 0.00007 0.00000 0.00027 0.00027 2.07487 A23 2.07695 -0.00001 0.00000 -0.00022 -0.00022 2.07673 A24 1.51691 -0.00003 0.00000 -0.00157 -0.00157 1.51535 A25 1.86573 -0.00001 0.00000 0.00058 0.00058 1.86630 A26 2.06326 -0.00003 0.00000 -0.00056 -0.00056 2.06270 A27 2.10355 -0.00005 0.00000 -0.00031 -0.00031 2.10324 A28 2.06211 0.00008 0.00000 0.00060 0.00060 2.06272 A29 1.57998 -0.00002 0.00000 -0.00003 -0.00003 1.57995 A30 2.14096 0.00006 0.00000 0.00007 0.00007 2.14103 A31 1.49343 -0.00001 0.00000 -0.00040 -0.00040 1.49303 A32 2.07495 -0.00002 0.00000 -0.00019 -0.00019 2.07476 A33 2.07667 -0.00002 0.00000 0.00025 0.00025 2.07693 A34 1.98610 0.00002 0.00000 0.00018 0.00018 1.98628 D1 -2.31226 0.00003 0.00000 -0.00007 -0.00007 -2.31233 D2 1.38738 -0.00003 0.00000 -0.00026 -0.00026 1.38711 D3 -0.55936 0.00002 0.00000 0.00047 0.00047 -0.55889 D4 2.86861 0.00009 0.00000 0.00186 0.00186 2.87047 D5 -0.62723 0.00007 0.00000 0.00110 0.00110 -0.62613 D6 0.31371 0.00004 0.00000 0.00190 0.00190 0.31562 D7 3.10106 0.00002 0.00000 0.00114 0.00114 3.10220 D8 -1.59251 -0.00003 0.00000 0.00059 0.00059 -1.59192 D9 1.19484 -0.00005 0.00000 -0.00018 -0.00018 1.19466 D10 -1.17125 0.00001 0.00000 0.00062 0.00062 -1.17064 D11 1.61609 -0.00001 0.00000 -0.00014 -0.00014 1.61595 D12 1.03576 -0.00004 0.00000 -0.00140 -0.00140 1.03436 D13 -3.10255 -0.00003 0.00000 -0.00157 -0.00157 -3.10413 D14 -3.10381 0.00003 0.00000 -0.00050 -0.00050 -3.10431 D15 -0.95894 0.00003 0.00000 -0.00068 -0.00068 -0.95962 D16 3.09490 -0.00002 0.00000 -0.00005 -0.00005 3.09485 D17 -1.11978 0.00006 0.00000 0.00014 0.00014 -1.11964 D18 0.62498 0.00005 0.00000 0.00089 0.00089 0.62587 D19 -3.10402 0.00002 0.00000 0.00152 0.00152 -3.10250 D20 -2.87089 0.00003 0.00000 0.00013 0.00013 -2.87076 D21 -0.31670 0.00000 0.00000 0.00076 0.00076 -0.31594 D22 -1.87356 -0.00009 0.00000 -0.00040 -0.00040 -1.87396 D23 1.82658 -0.00008 0.00000 -0.00114 -0.00114 1.82544 D24 2.02997 0.00003 0.00000 -0.00067 -0.00067 2.02930 D25 -0.15926 0.00004 0.00000 -0.00044 -0.00044 -0.15970 D26 -2.17567 0.00001 0.00000 -0.00040 -0.00040 -2.17607 D27 -1.59384 -0.00001 0.00000 0.00150 0.00150 -1.59233 D28 1.19352 -0.00001 0.00000 0.00080 0.00080 1.19432 D29 2.86935 0.00004 0.00000 0.00120 0.00120 2.87055 D30 -0.62649 0.00005 0.00000 0.00050 0.00050 -0.62599 D31 0.31371 0.00002 0.00000 0.00159 0.00159 0.31530 D32 3.10106 0.00003 0.00000 0.00089 0.00089 3.10195 D33 -0.49727 -0.00003 0.00000 0.00035 0.00035 -0.49691 D34 1.74426 0.00002 0.00000 0.00033 0.00033 1.74460 D35 -1.98469 -0.00001 0.00000 0.00083 0.00083 -1.98386 D36 -1.61518 -0.00003 0.00000 -0.00004 -0.00004 -1.61521 D37 0.62635 0.00002 0.00000 -0.00006 -0.00006 0.62630 D38 -3.10260 -0.00001 0.00000 0.00044 0.00044 -3.10216 D39 1.17240 -0.00004 0.00000 -0.00097 -0.00097 1.17144 D40 -2.86925 0.00001 0.00000 -0.00099 -0.00099 -2.87024 D41 -0.31502 -0.00002 0.00000 -0.00049 -0.00049 -0.31551 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003482 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-6.589402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619440 -1.196564 0.145259 2 1 0 1.293307 -1.316303 1.161762 3 1 0 2.014246 -2.096463 -0.293044 4 6 0 2.136536 0.029589 -0.253961 5 1 0 2.687747 0.072359 -1.176896 6 6 0 1.618402 1.213273 0.256520 7 1 0 1.292225 1.237517 1.279829 8 1 0 2.012266 2.150330 -0.096456 9 6 0 -0.222730 -1.159337 -0.681784 10 1 0 0.103849 -1.183977 -1.704871 11 1 0 -0.616449 -2.096345 -0.328550 12 6 0 -0.741252 0.024239 -0.171191 13 1 0 -1.292828 -0.018956 0.751502 14 6 0 -0.224296 1.250640 -0.569883 15 1 0 0.101905 1.370366 -1.586391 16 1 0 -0.619200 2.150528 -0.131631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.076011 1.801350 0.000000 4 C 1.389323 2.127612 2.129925 0.000000 5 H 2.121212 3.056496 2.436922 1.075859 0.000000 6 C 2.412404 2.706272 3.378323 1.389302 2.121289 7 H 2.705378 2.556548 3.756416 2.127078 3.056235 8 H 3.378526 3.757334 4.251341 2.130209 2.437537 9 C 2.019647 2.392001 2.456295 2.676325 3.198919 10 H 2.391684 3.106430 2.544701 2.776635 2.921244 11 H 2.456277 2.544929 2.630934 3.479093 4.042361 12 C 2.676446 2.777273 3.479223 2.878983 3.573764 13 H 3.199311 2.922245 4.042752 3.574051 4.424028 14 C 3.146363 3.448320 4.036187 2.676621 3.199501 15 H 3.448283 4.023677 4.165177 2.777189 2.922171 16 H 4.036236 4.165269 4.999802 3.479572 4.043174 6 7 8 9 10 6 C 0.000000 7 H 1.074309 0.000000 8 H 1.076010 1.801623 0.000000 9 C 3.146341 3.447886 4.036300 0.000000 10 H 3.447859 4.022972 4.164933 1.074229 0.000000 11 H 4.036141 4.164679 4.999826 1.075999 1.801529 12 C 2.676696 2.777143 3.479614 1.389397 2.127477 13 H 3.199789 2.922387 4.043326 2.121294 3.056427 14 C 2.019870 2.391954 2.456784 2.412574 2.706148 15 H 2.391812 3.106401 2.545139 2.706123 2.557090 16 H 2.456821 2.545457 2.631702 3.378619 3.757234 11 12 13 14 15 11 H 0.000000 12 C 2.130074 0.000000 13 H 2.437118 1.075854 0.000000 14 C 3.378511 1.389337 2.121248 0.000000 15 H 3.757164 2.127384 3.056344 1.074258 0.000000 16 H 4.251437 2.130157 2.437285 1.076017 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977325 -1.205592 -0.256923 2 1 0 -0.823442 -1.278115 -1.317602 3 1 0 -1.301689 -2.124816 0.198722 4 6 0 -1.412451 0.000769 0.277471 5 1 0 -1.804302 0.000751 1.279432 6 6 0 -0.976113 1.206812 -0.256596 7 1 0 -0.822201 1.278433 -1.317408 8 1 0 -1.299490 2.126524 0.198766 9 6 0 0.975865 -1.206806 0.256906 10 1 0 0.821518 -1.278812 1.317547 11 1 0 1.299057 -2.126457 -0.198685 12 6 0 1.412566 -0.000864 -0.277341 13 1 0 1.804815 -0.001282 -1.279141 14 6 0 0.977495 1.205767 0.256523 15 1 0 0.823545 1.278277 1.317217 16 1 0 1.301963 2.124979 -0.199089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904636 4.0349534 2.4719198 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 231.7679205034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322267 A.U. after 13 cycles Convg = 0.8098D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066245 -0.000053682 -0.000051433 2 1 -0.000013476 0.000048430 0.000007494 3 1 0.000002088 -0.000013173 0.000019072 4 6 -0.000034305 0.000042605 -0.000026553 5 1 -0.000001891 0.000000342 0.000003488 6 6 0.000052008 -0.000054182 0.000116651 7 1 -0.000005128 0.000042251 -0.000046066 8 1 -0.000009851 -0.000009339 0.000009955 9 6 -0.000046671 0.000058005 0.000055508 10 1 -0.000005837 0.000004240 -0.000009399 11 1 -0.000016824 -0.000009452 -0.000037066 12 6 0.000060359 -0.000000676 0.000008664 13 1 0.000010406 -0.000003983 0.000004842 14 6 -0.000073921 -0.000023487 -0.000064732 15 1 0.000013233 -0.000015738 0.000007363 16 1 0.000003566 -0.000012160 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116651 RMS 0.000036924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071682 RMS 0.000018411 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07871 0.00818 0.00998 0.01343 0.01669 Eigenvalues --- 0.01867 0.02013 0.02329 0.02753 0.02881 Eigenvalues --- 0.03104 0.03353 0.03612 0.03890 0.04645 Eigenvalues --- 0.05065 0.05915 0.07297 0.08400 0.08702 Eigenvalues --- 0.08952 0.10091 0.10929 0.11425 0.11659 Eigenvalues --- 0.12818 0.14103 0.19723 0.27764 0.30283 Eigenvalues --- 0.34206 0.37850 0.39415 0.40465 0.40497 Eigenvalues --- 0.40687 0.40707 0.40807 0.40963 0.41572 Eigenvalues --- 0.43738 0.49177 Eigenvectors required to have negative eigenvalues: R4 A16 D22 R12 A19 1 0.43397 -0.26936 -0.19955 -0.19864 -0.18643 R6 R15 A30 R9 R3 1 0.18489 -0.17246 0.17158 0.16602 -0.16489 RFO step: Lambda0=1.267846411D-09 Lambda=-7.96181228D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078848 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00001 0.00000 -0.00002 -0.00002 2.02999 R2 2.03337 0.00000 0.00000 -0.00006 -0.00006 2.03331 R3 2.62544 0.00000 0.00000 -0.00017 -0.00017 2.62527 R4 3.81658 0.00002 0.00000 0.00088 0.00088 3.81746 R5 4.51963 0.00001 0.00000 0.00075 0.00075 4.52038 R6 4.52023 0.00001 0.00000 -0.00007 -0.00007 4.52016 R7 5.24829 -0.00001 0.00000 -0.00338 -0.00338 5.24491 R8 2.03308 0.00000 0.00000 -0.00004 -0.00004 2.03304 R9 2.62540 -0.00002 0.00000 0.00016 0.00016 2.62556 R10 2.03015 -0.00007 0.00000 -0.00018 -0.00018 2.02997 R11 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03334 R12 4.52014 0.00004 0.00000 0.00028 0.00028 4.52041 R13 2.03000 0.00001 0.00000 -0.00001 -0.00001 2.02999 R14 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R15 2.62558 -0.00005 0.00000 -0.00067 -0.00067 2.62491 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62547 -0.00005 0.00000 -0.00004 -0.00004 2.62543 R18 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03004 R19 2.03338 -0.00001 0.00000 -0.00006 -0.00006 2.03332 A1 1.98627 0.00002 0.00000 0.00068 0.00068 1.98695 A2 2.07519 -0.00004 0.00000 -0.00165 -0.00165 2.07354 A3 2.14147 -0.00001 0.00000 -0.00040 -0.00040 2.14107 A4 2.07658 0.00002 0.00000 0.00093 0.00093 2.07751 A5 1.75512 0.00001 0.00000 0.00038 0.00038 1.75550 A6 1.49252 0.00001 0.00000 0.00110 0.00110 1.49362 A7 1.77782 0.00001 0.00000 0.00013 0.00013 1.77795 A8 1.57972 0.00001 0.00000 -0.00012 -0.00012 1.57960 A9 1.28121 0.00001 0.00000 0.00117 0.00117 1.28238 A10 2.06267 0.00001 0.00000 0.00047 0.00047 2.06315 A11 2.10313 -0.00001 0.00000 -0.00030 -0.00030 2.10283 A12 2.06283 0.00001 0.00000 0.00013 0.00013 2.06295 A13 2.07425 0.00007 0.00000 0.00118 0.00117 2.07542 A14 2.07707 -0.00002 0.00000 -0.00005 -0.00005 2.07702 A15 1.98663 -0.00003 0.00000 -0.00035 -0.00035 1.98628 A16 0.99563 0.00002 0.00000 0.00068 0.00068 0.99631 A17 1.75511 0.00000 0.00000 0.00003 0.00003 1.75514 A18 1.77789 0.00002 0.00000 -0.00055 -0.00055 1.77734 A19 2.14104 0.00000 0.00000 0.00019 0.00019 2.14123 A20 1.49247 0.00001 0.00000 0.00095 0.00095 1.49342 A21 1.98660 -0.00001 0.00000 -0.00001 -0.00001 1.98658 A22 2.07487 -0.00001 0.00000 -0.00039 -0.00039 2.07448 A23 2.07673 0.00001 0.00000 0.00070 0.00070 2.07743 A24 1.51535 0.00000 0.00000 -0.00071 -0.00071 1.51464 A25 1.86630 0.00000 0.00000 -0.00008 -0.00008 1.86622 A26 2.06270 0.00001 0.00000 0.00023 0.00024 2.06294 A27 2.10324 -0.00001 0.00000 -0.00030 -0.00030 2.10294 A28 2.06272 0.00001 0.00000 0.00017 0.00017 2.06289 A29 1.57995 -0.00001 0.00000 -0.00069 -0.00069 1.57926 A30 2.14103 0.00001 0.00000 0.00034 0.00034 2.14137 A31 1.49303 -0.00001 0.00000 -0.00054 -0.00054 1.49249 A32 2.07476 0.00000 0.00000 -0.00011 -0.00011 2.07466 A33 2.07693 0.00000 0.00000 0.00033 0.00033 2.07726 A34 1.98628 0.00001 0.00000 0.00033 0.00033 1.98661 D1 -2.31233 0.00001 0.00000 0.00003 0.00003 -2.31229 D2 1.38711 0.00001 0.00000 -0.00025 -0.00025 1.38686 D3 -0.55889 0.00003 0.00000 0.00175 0.00175 -0.55714 D4 2.87047 0.00001 0.00000 0.00067 0.00067 2.87115 D5 -0.62613 0.00002 0.00000 0.00163 0.00163 -0.62450 D6 0.31562 0.00001 0.00000 0.00051 0.00051 0.31613 D7 3.10220 0.00002 0.00000 0.00146 0.00146 3.10367 D8 -1.59192 -0.00001 0.00000 -0.00043 -0.00043 -1.59235 D9 1.19466 -0.00001 0.00000 0.00053 0.00053 1.19519 D10 -1.17064 -0.00001 0.00000 -0.00064 -0.00064 -1.17128 D11 1.61595 0.00000 0.00000 0.00031 0.00031 1.61626 D12 1.03436 -0.00002 0.00000 -0.00190 -0.00190 1.03246 D13 -3.10413 0.00000 0.00000 -0.00133 -0.00133 -3.10546 D14 -3.10431 0.00001 0.00000 -0.00071 -0.00071 -3.10502 D15 -0.95962 0.00003 0.00000 -0.00014 -0.00014 -0.95975 D16 3.09485 -0.00001 0.00000 -0.00072 -0.00072 3.09413 D17 -1.11964 0.00000 0.00000 -0.00078 -0.00078 -1.12042 D18 0.62587 -0.00003 0.00000 -0.00164 -0.00164 0.62423 D19 -3.10250 0.00000 0.00000 -0.00035 -0.00035 -3.10285 D20 -2.87076 -0.00002 0.00000 -0.00062 -0.00062 -2.87138 D21 -0.31594 0.00001 0.00000 0.00067 0.00067 -0.31527 D22 -1.87396 0.00002 0.00000 0.00103 0.00103 -1.87294 D23 1.82544 -0.00001 0.00000 -0.00026 -0.00026 1.82518 D24 2.02930 0.00000 0.00000 0.00016 0.00016 2.02946 D25 -0.15970 0.00000 0.00000 0.00068 0.00068 -0.15902 D26 -2.17607 0.00000 0.00000 0.00057 0.00057 -2.17550 D27 -1.59233 0.00000 0.00000 0.00068 0.00068 -1.59165 D28 1.19432 0.00001 0.00000 0.00104 0.00104 1.19536 D29 2.87055 0.00000 0.00000 0.00119 0.00119 2.87173 D30 -0.62599 0.00001 0.00000 0.00155 0.00155 -0.62444 D31 0.31530 0.00002 0.00000 0.00064 0.00064 0.31594 D32 3.10195 0.00003 0.00000 0.00101 0.00101 3.10295 D33 -0.49691 -0.00002 0.00000 -0.00047 -0.00047 -0.49738 D34 1.74460 -0.00001 0.00000 -0.00059 -0.00059 1.74401 D35 -1.98386 0.00000 0.00000 0.00054 0.00054 -1.98331 D36 -1.61521 -0.00002 0.00000 -0.00167 -0.00167 -1.61689 D37 0.62630 -0.00002 0.00000 -0.00179 -0.00179 0.62451 D38 -3.10216 -0.00001 0.00000 -0.00066 -0.00066 -3.10281 D39 1.17144 -0.00001 0.00000 -0.00130 -0.00130 1.17014 D40 -2.87024 -0.00001 0.00000 -0.00141 -0.00141 -2.87165 D41 -0.31551 0.00000 0.00000 -0.00028 -0.00028 -0.31579 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003616 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-3.972667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619509 -1.196513 0.144810 2 1 0 1.293090 -1.314390 1.161427 3 1 0 2.014137 -2.096938 -0.292497 4 6 0 2.136560 0.029589 -0.254317 5 1 0 2.687988 0.072877 -1.177072 6 6 0 1.618711 1.213059 0.257176 7 1 0 1.291498 1.237525 1.280048 8 1 0 2.012582 2.150269 -0.095345 9 6 0 -0.223305 -1.159289 -0.681934 10 1 0 0.103043 -1.183072 -1.705109 11 1 0 -0.616641 -2.096679 -0.329314 12 6 0 -0.741030 0.023943 -0.170694 13 1 0 -1.291613 -0.019111 0.752593 14 6 0 -0.224444 1.250170 -0.570330 15 1 0 0.101830 1.369052 -1.586905 16 1 0 -0.618750 2.150403 -0.132325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074223 0.000000 3 H 1.075981 1.801718 0.000000 4 C 1.389233 2.126512 2.130391 0.000000 5 H 2.121407 3.055949 2.438165 1.075836 0.000000 6 C 2.412190 2.704015 3.378548 1.389385 2.121422 7 H 2.705716 2.554671 3.756828 2.127796 3.056800 8 H 3.378332 3.755130 4.251781 2.130240 2.437593 9 C 2.020113 2.391964 2.457030 2.676799 3.199847 10 H 2.392080 3.106523 2.546155 2.776785 2.922015 11 H 2.456718 2.545852 2.631036 3.479477 4.043049 12 C 2.676042 2.775487 3.479069 2.878810 3.573982 13 H 3.198485 2.919859 4.041975 3.573319 4.423719 14 C 3.146084 3.446572 4.036282 2.676569 3.199439 15 H 3.447362 4.021603 4.164793 2.776703 2.921685 16 H 4.035896 4.163378 4.999766 3.479147 4.042539 6 7 8 9 10 6 C 0.000000 7 H 1.074213 0.000000 8 H 1.075996 1.801324 0.000000 9 C 3.146901 3.448002 4.036886 0.000000 10 H 3.448080 4.022794 4.165193 1.074223 0.000000 11 H 4.036724 4.165089 5.000412 1.075990 1.801509 12 C 2.676835 2.776437 3.479844 1.389044 2.126916 13 H 3.199010 2.920583 4.042636 2.121121 3.056168 14 C 2.020734 2.392099 2.457656 2.412042 2.704743 15 H 2.392885 3.106772 2.546767 2.705030 2.554859 16 H 2.456941 2.545032 2.631592 3.378240 3.755887 11 12 13 14 15 11 H 0.000000 12 C 2.130182 0.000000 13 H 2.437704 1.075851 0.000000 14 C 3.378359 1.389317 2.121332 0.000000 15 H 3.756198 2.127294 3.056457 1.074249 0.000000 16 H 4.251648 2.130318 2.437748 1.075986 1.801541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971653 -1.210011 0.256664 2 1 0 0.817222 -1.279736 1.317440 3 1 0 1.291641 -2.131323 -0.197787 4 6 0 1.412403 -0.005866 -0.277886 5 1 0 1.804434 -0.007401 -1.279751 6 6 0 0.982237 1.202156 0.256933 7 1 0 0.827632 1.274914 1.317470 8 1 0 1.310002 2.120418 -0.198185 9 6 0 -0.982139 -1.202099 -0.256652 10 1 0 -0.828439 -1.274183 -1.317376 11 1 0 -1.309359 -2.120539 0.198484 12 6 0 -1.412222 0.005674 0.277909 13 1 0 -1.803333 0.007462 1.280148 14 6 0 -0.972015 1.209922 -0.257074 15 1 0 -0.817724 1.280654 -1.317830 16 1 0 -1.291571 2.131072 0.198022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911830 4.0341045 2.4721039 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 231.7703080907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322044 A.U. after 13 cycles Convg = 0.1936D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002595 0.000027033 0.000087622 2 1 -0.000010744 -0.000119050 0.000006118 3 1 -0.000003406 0.000007330 -0.000001998 4 6 0.000007052 0.000145482 0.000081038 5 1 -0.000003098 0.000012758 -0.000002902 6 6 0.000043917 -0.000072352 -0.000174735 7 1 0.000037661 -0.000068353 0.000020604 8 1 -0.000012517 0.000000470 -0.000021963 9 6 0.000127002 -0.000163794 -0.000068224 10 1 -0.000004959 -0.000030541 -0.000022192 11 1 -0.000012533 0.000012654 0.000003878 12 6 -0.000089330 0.000270471 0.000038092 13 1 -0.000014650 0.000008243 -0.000008686 14 6 -0.000055496 -0.000032283 0.000054703 15 1 0.000011276 0.000007457 0.000016358 16 1 -0.000022769 -0.000005526 -0.000007715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270471 RMS 0.000070139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197995 RMS 0.000037907 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08268 0.00006 0.01025 0.01363 0.01675 Eigenvalues --- 0.01825 0.02023 0.02350 0.02748 0.02832 Eigenvalues --- 0.03054 0.03467 0.03669 0.03857 0.04547 Eigenvalues --- 0.05340 0.06864 0.07293 0.08406 0.08701 Eigenvalues --- 0.08954 0.10093 0.10980 0.11464 0.11616 Eigenvalues --- 0.12840 0.14216 0.19745 0.27882 0.30345 Eigenvalues --- 0.34247 0.37874 0.39455 0.40465 0.40496 Eigenvalues --- 0.40686 0.40708 0.40806 0.40960 0.41588 Eigenvalues --- 0.43746 0.49172 Eigenvectors required to have negative eigenvalues: R4 A16 D22 R12 R15 1 0.39290 -0.28985 -0.21852 -0.18665 -0.18026 R9 A30 A19 R17 R3 1 0.17573 0.17396 -0.17321 0.16708 -0.16703 RFO step: Lambda0=1.160653014D-07 Lambda=-6.13147237D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02656964 RMS(Int)= 0.00065793 Iteration 2 RMS(Cart)= 0.00060902 RMS(Int)= 0.00031810 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00031810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00000 0.00000 -0.00121 -0.00106 2.02893 R2 2.03331 -0.00001 0.00000 -0.00068 -0.00068 2.03263 R3 2.62527 0.00008 0.00000 -0.00018 -0.00017 2.62510 R4 3.81746 0.00000 0.00000 0.04566 0.04538 3.86284 R5 4.52038 0.00002 0.00000 0.05346 0.05371 4.57409 R6 4.52016 -0.00002 0.00000 -0.02503 -0.02470 4.49546 R7 5.24491 0.00006 0.00000 -0.11138 -0.11208 5.13283 R8 2.03304 0.00000 0.00000 -0.00066 -0.00066 2.03238 R9 2.62556 -0.00014 0.00000 -0.00817 -0.00797 2.61759 R10 2.02997 0.00007 0.00000 -0.00388 -0.00397 2.02600 R11 2.03334 0.00000 0.00000 -0.00154 -0.00154 2.03180 R12 4.52041 -0.00002 0.00000 -0.02573 -0.02524 4.49517 R13 2.02999 0.00001 0.00000 0.00097 0.00090 2.03089 R14 2.03333 -0.00001 0.00000 -0.00050 -0.00050 2.03283 R15 2.62491 0.00020 0.00000 0.01107 0.01081 2.63572 R16 2.03306 0.00000 0.00000 -0.00041 -0.00041 2.03265 R17 2.62543 -0.00008 0.00000 -0.00408 -0.00409 2.62134 R18 2.03004 -0.00001 0.00000 -0.00078 -0.00078 2.02926 R19 2.03332 0.00000 0.00000 -0.00097 -0.00097 2.03235 A1 1.98695 -0.00003 0.00000 -0.00482 -0.00540 1.98156 A2 2.07354 0.00006 0.00000 0.01828 0.01739 2.09093 A3 2.14107 -0.00002 0.00000 -0.04074 -0.04078 2.10029 A4 2.07751 -0.00002 0.00000 0.01461 0.01461 2.09212 A5 1.75550 -0.00001 0.00000 0.01002 0.00999 1.76550 A6 1.49362 -0.00001 0.00000 0.03556 0.03575 1.52937 A7 1.77795 0.00000 0.00000 -0.02247 -0.02273 1.75522 A8 1.57960 -0.00001 0.00000 -0.03809 -0.03820 1.54140 A9 1.28238 0.00002 0.00000 0.05161 0.05126 1.33364 A10 2.06315 0.00000 0.00000 0.00772 0.00781 2.07095 A11 2.10283 0.00002 0.00000 -0.01224 -0.01265 2.09018 A12 2.06295 -0.00002 0.00000 0.01369 0.01361 2.07656 A13 2.07542 -0.00008 0.00000 -0.02877 -0.02868 2.04674 A14 2.07702 0.00002 0.00000 0.01612 0.01613 2.09315 A15 1.98628 0.00004 0.00000 0.01838 0.01847 2.00475 A16 0.99631 0.00003 0.00000 0.00870 0.00899 1.00529 A17 1.75514 0.00001 0.00000 0.00010 0.00018 1.75532 A18 1.77734 -0.00002 0.00000 -0.02348 -0.02380 1.75354 A19 2.14123 0.00001 0.00000 0.01507 0.01440 2.15563 A20 1.49342 -0.00001 0.00000 0.01560 0.01614 1.50956 A21 1.98658 0.00000 0.00000 -0.00187 -0.00166 1.98493 A22 2.07448 0.00003 0.00000 0.00120 0.00085 2.07533 A23 2.07743 -0.00002 0.00000 0.01021 0.01020 2.08763 A24 1.51464 -0.00001 0.00000 -0.03376 -0.03370 1.48093 A25 1.86622 0.00003 0.00000 0.01558 0.01552 1.88174 A26 2.06294 -0.00001 0.00000 0.00164 0.00189 2.06483 A27 2.10294 0.00001 0.00000 -0.00656 -0.00719 2.09575 A28 2.06289 0.00001 0.00000 0.00823 0.00848 2.07136 A29 1.57926 0.00001 0.00000 -0.01738 -0.01744 1.56182 A30 2.14137 -0.00005 0.00000 -0.00534 -0.00569 2.13568 A31 1.49249 0.00005 0.00000 0.01081 0.01101 1.50350 A32 2.07466 0.00001 0.00000 -0.00729 -0.00754 2.06712 A33 2.07726 -0.00001 0.00000 0.01035 0.01045 2.08771 A34 1.98661 0.00000 0.00000 0.00660 0.00659 1.99320 D1 -2.31229 -0.00002 0.00000 0.01140 0.01056 -2.30174 D2 1.38686 -0.00004 0.00000 -0.04169 -0.04259 1.34427 D3 -0.55714 -0.00007 0.00000 0.03152 0.03016 -0.52697 D4 2.87115 0.00001 0.00000 0.04913 0.04919 2.92034 D5 -0.62450 -0.00001 0.00000 0.08083 0.08068 -0.54382 D6 0.31613 0.00000 0.00000 -0.00065 -0.00107 0.31506 D7 3.10367 -0.00002 0.00000 0.03104 0.03042 3.13408 D8 -1.59235 0.00001 0.00000 -0.00408 -0.00404 -1.59638 D9 1.19519 0.00000 0.00000 0.02761 0.02745 1.22264 D10 -1.17128 0.00001 0.00000 -0.01961 -0.01975 -1.19103 D11 1.61626 -0.00001 0.00000 0.01208 0.01173 1.62799 D12 1.03246 0.00002 0.00000 -0.06221 -0.06218 0.97028 D13 -3.10546 -0.00001 0.00000 -0.05953 -0.05946 3.11826 D14 -3.10502 -0.00001 0.00000 -0.05072 -0.05093 3.12723 D15 -0.95975 -0.00003 0.00000 -0.04804 -0.04821 -1.00797 D16 3.09413 0.00002 0.00000 0.00262 0.00255 3.09668 D17 -1.12042 0.00003 0.00000 0.00219 0.00215 -1.11826 D18 0.62423 0.00003 0.00000 -0.02469 -0.02495 0.59928 D19 -3.10285 0.00001 0.00000 -0.00820 -0.00822 -3.11107 D20 -2.87138 0.00002 0.00000 0.00581 0.00546 -2.86592 D21 -0.31527 0.00000 0.00000 0.02231 0.02219 -0.29308 D22 -1.87294 -0.00004 0.00000 -0.00241 -0.00235 -1.87529 D23 1.82518 -0.00001 0.00000 -0.01840 -0.01852 1.80666 D24 2.02946 0.00000 0.00000 0.01300 0.01290 2.04235 D25 -0.15902 0.00001 0.00000 0.03859 0.03847 -0.12055 D26 -2.17550 -0.00001 0.00000 0.02450 0.02439 -2.15111 D27 -1.59165 0.00001 0.00000 0.03215 0.03231 -1.55934 D28 1.19536 0.00001 0.00000 0.04428 0.04416 1.23952 D29 2.87173 0.00001 0.00000 0.03785 0.03795 2.90968 D30 -0.62444 0.00001 0.00000 0.04999 0.04979 -0.57464 D31 0.31594 0.00001 0.00000 0.02098 0.02088 0.33682 D32 3.10295 0.00000 0.00000 0.03312 0.03272 3.13568 D33 -0.49738 0.00006 0.00000 0.02617 0.02613 -0.47126 D34 1.74401 0.00000 0.00000 0.00400 0.00396 1.74797 D35 -1.98331 -0.00001 0.00000 0.02387 0.02381 -1.95950 D36 -1.61689 0.00007 0.00000 -0.01303 -0.01275 -1.62964 D37 0.62451 0.00002 0.00000 -0.03519 -0.03492 0.58959 D38 -3.10281 0.00001 0.00000 -0.01532 -0.01507 -3.11788 D39 1.17014 0.00006 0.00000 -0.00220 -0.00219 1.16795 D40 -2.87165 0.00001 0.00000 -0.02437 -0.02435 -2.89601 D41 -0.31579 0.00000 0.00000 -0.00450 -0.00451 -0.32030 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.116713 0.001800 NO RMS Displacement 0.026646 0.001200 NO Predicted change in Energy=-2.153178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628339 -1.190459 0.165468 2 1 0 1.247341 -1.283772 1.164912 3 1 0 2.024267 -2.108734 -0.230735 4 6 0 2.138065 0.026832 -0.268240 5 1 0 2.698555 0.053814 -1.185734 6 6 0 1.620370 1.208160 0.236880 7 1 0 1.298750 1.205888 1.259612 8 1 0 1.993378 2.152200 -0.117620 9 6 0 -0.222819 -1.151665 -0.700648 10 1 0 0.113004 -1.147058 -1.721519 11 1 0 -0.611969 -2.100962 -0.377253 12 6 0 -0.733950 0.025180 -0.153700 13 1 0 -1.263049 -0.034496 0.780901 14 6 0 -0.234329 1.254271 -0.558560 15 1 0 0.085710 1.365644 -1.577529 16 1 0 -0.618497 2.156054 -0.116020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073664 0.000000 3 H 1.075623 1.797778 0.000000 4 C 1.389144 2.136586 2.138924 0.000000 5 H 2.125870 3.069316 2.458313 1.075487 0.000000 6 C 2.399695 2.685167 3.373956 1.385168 2.125754 7 H 2.654855 2.491991 3.705972 2.104508 3.044084 8 H 3.374427 3.742641 4.262546 2.135605 2.457918 9 C 2.044126 2.378894 2.487206 2.673875 3.197330 10 H 2.420505 3.104335 2.607716 2.755160 2.900730 11 H 2.478415 2.550119 2.640316 3.478804 4.031907 12 C 2.675828 2.716175 3.488163 2.874299 3.584412 13 H 3.174135 2.830232 4.016505 3.559780 4.423772 14 C 3.157603 3.406958 4.064299 2.686847 3.230519 15 H 3.457080 3.986198 4.200376 2.778276 2.949807 16 H 4.040626 4.117589 5.018543 3.486458 4.070201 6 7 8 9 10 6 C 0.000000 7 H 1.072112 0.000000 8 H 1.075182 1.809636 0.000000 9 C 3.137687 3.422842 4.020818 0.000000 10 H 3.413873 3.978629 4.122305 1.074698 0.000000 11 H 4.038661 4.155169 4.994460 1.075726 1.800713 12 C 2.663610 2.742880 3.458878 1.394765 2.132962 13 H 3.186574 2.886265 4.024089 2.127235 3.064869 14 C 2.018604 2.378744 2.442005 2.410155 2.690631 15 H 2.381609 3.089718 2.527687 2.683460 2.516972 16 H 2.456739 2.543819 2.611878 3.382212 3.744766 11 12 13 14 15 11 H 0.000000 12 C 2.141339 0.000000 13 H 2.456727 1.075632 0.000000 14 C 3.381282 1.387154 2.124462 0.000000 15 H 3.734270 2.120372 3.056425 1.073837 0.000000 16 H 4.265029 2.134333 2.453247 1.075472 1.804623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088608 -1.109560 -0.275740 2 1 0 -0.879611 -1.177538 -1.326670 3 1 0 -1.502670 -2.011483 0.139052 4 6 0 -1.406424 0.120157 0.286852 5 1 0 -1.811008 0.142446 1.283088 6 6 0 -0.864823 1.279461 -0.243594 7 1 0 -0.709230 1.308517 -1.303958 8 1 0 -1.086532 2.230158 0.207004 9 6 0 0.870712 -1.281351 0.281039 10 1 0 0.701085 -1.306747 1.341962 11 1 0 1.112669 -2.240472 -0.141724 12 6 0 1.398876 -0.123517 -0.289780 13 1 0 1.766821 -0.174614 -1.299231 14 6 0 1.087588 1.118730 0.243249 15 1 0 0.943290 1.198263 1.304371 16 1 0 1.481261 2.007950 -0.216044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6038099 4.0240522 2.4794370 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 231.8587099659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618643494 A.U. after 14 cycles Convg = 0.3032D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001665491 0.000253195 -0.003484015 2 1 0.003071320 0.001289785 0.001118333 3 1 -0.000109973 0.000473629 -0.001411772 4 6 0.002635194 -0.005499884 0.001672034 5 1 -0.000295254 -0.000402245 -0.000036549 6 6 -0.003361949 0.002605474 0.000834285 7 1 0.000349650 0.003361972 0.001721892 8 1 0.001296956 -0.000124134 0.000941386 9 6 -0.002859784 0.005294286 0.002863280 10 1 -0.000348086 0.000334062 0.000559906 11 1 0.000196212 0.000357716 0.001221836 12 6 -0.000734516 -0.008531395 -0.005249877 13 1 -0.000557138 0.000083092 -0.000378139 14 6 0.003789925 -0.000267068 -0.000062160 15 1 -0.001303086 0.000925314 -0.000567940 16 1 -0.000103980 -0.000153800 0.000257501 ------------------------------------------------------------------- Cartesian Forces: Max 0.008531395 RMS 0.002375775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006906446 RMS 0.001232070 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08774 0.00164 0.01025 0.01104 0.01661 Eigenvalues --- 0.02003 0.02035 0.02358 0.02546 0.02836 Eigenvalues --- 0.03033 0.03532 0.03763 0.03881 0.04596 Eigenvalues --- 0.05400 0.07336 0.07894 0.08440 0.08730 Eigenvalues --- 0.09041 0.10176 0.10992 0.11573 0.11670 Eigenvalues --- 0.12958 0.14351 0.19799 0.28671 0.31569 Eigenvalues --- 0.34378 0.37851 0.39575 0.40467 0.40502 Eigenvalues --- 0.40688 0.40712 0.40810 0.40961 0.41666 Eigenvalues --- 0.43878 0.49185 Eigenvectors required to have negative eigenvalues: R4 A16 R6 D22 R15 1 0.43730 -0.28318 0.20806 -0.20508 -0.18459 R12 A19 R9 R3 R17 1 -0.17867 -0.17709 0.17516 -0.17025 0.16728 RFO step: Lambda0=8.470110002D-05 Lambda=-1.35380202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02291820 RMS(Int)= 0.00051345 Iteration 2 RMS(Cart)= 0.00046208 RMS(Int)= 0.00025836 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02893 -0.00019 0.00000 0.00137 0.00150 2.03043 R2 2.03263 0.00008 0.00000 0.00056 0.00056 2.03319 R3 2.62510 -0.00238 0.00000 -0.00006 -0.00007 2.62503 R4 3.86284 0.00031 0.00000 -0.03619 -0.03635 3.82649 R5 4.57409 -0.00076 0.00000 -0.04472 -0.04451 4.52958 R6 4.49546 0.00069 0.00000 0.03110 0.03134 4.52679 R7 5.13283 0.00021 0.00000 0.10364 0.10309 5.23592 R8 2.03238 -0.00013 0.00000 0.00057 0.00057 2.03294 R9 2.61759 0.00480 0.00000 0.00754 0.00771 2.62530 R10 2.02600 -0.00043 0.00000 0.00400 0.00397 2.02996 R11 2.03180 0.00003 0.00000 0.00141 0.00141 2.03321 R12 4.49517 0.00189 0.00000 0.02498 0.02536 4.52053 R13 2.03089 -0.00012 0.00000 -0.00078 -0.00087 2.03001 R14 2.03283 -0.00002 0.00000 0.00038 0.00038 2.03321 R15 2.63572 -0.00691 0.00000 -0.01130 -0.01155 2.62418 R16 2.03265 -0.00006 0.00000 0.00036 0.00036 2.03301 R17 2.62134 0.00243 0.00000 0.00365 0.00366 2.62500 R18 2.02926 0.00025 0.00000 0.00068 0.00068 2.02994 R19 2.03235 0.00001 0.00000 0.00083 0.00083 2.03317 A1 1.98156 0.00076 0.00000 0.00665 0.00622 1.98778 A2 2.09093 -0.00100 0.00000 -0.01692 -0.01767 2.07326 A3 2.10029 0.00039 0.00000 0.03949 0.03961 2.13990 A4 2.09212 -0.00023 0.00000 -0.01221 -0.01219 2.07993 A5 1.76550 0.00011 0.00000 -0.01054 -0.01064 1.75485 A6 1.52937 -0.00018 0.00000 -0.03130 -0.03122 1.49815 A7 1.75522 0.00050 0.00000 0.01918 0.01908 1.77430 A8 1.54140 0.00065 0.00000 0.03090 0.03084 1.57224 A9 1.33364 -0.00093 0.00000 -0.04579 -0.04603 1.28760 A10 2.07095 -0.00065 0.00000 -0.00717 -0.00708 2.06387 A11 2.09018 0.00074 0.00000 0.01255 0.01218 2.10236 A12 2.07656 -0.00022 0.00000 -0.01306 -0.01311 2.06344 A13 2.04674 0.00176 0.00000 0.02842 0.02852 2.07526 A14 2.09315 -0.00048 0.00000 -0.01517 -0.01516 2.07799 A15 2.00475 -0.00114 0.00000 -0.01789 -0.01782 1.98693 A16 1.00529 -0.00055 0.00000 -0.00486 -0.00464 1.00065 A17 1.75532 -0.00026 0.00000 0.00052 0.00059 1.75591 A18 1.75354 0.00131 0.00000 0.02148 0.02123 1.77477 A19 2.15563 -0.00069 0.00000 -0.01305 -0.01346 2.14216 A20 1.50956 -0.00010 0.00000 -0.01093 -0.01055 1.49901 A21 1.98493 0.00028 0.00000 0.00157 0.00176 1.98669 A22 2.07533 -0.00045 0.00000 -0.00220 -0.00246 2.07287 A23 2.08763 -0.00012 0.00000 -0.00799 -0.00803 2.07960 A24 1.48093 0.00069 0.00000 0.02736 0.02740 1.50833 A25 1.88174 -0.00117 0.00000 -0.01575 -0.01577 1.86598 A26 2.06483 0.00035 0.00000 -0.00202 -0.00190 2.06293 A27 2.09575 -0.00003 0.00000 0.00688 0.00640 2.10214 A28 2.07136 -0.00041 0.00000 -0.00831 -0.00809 2.06327 A29 1.56182 0.00146 0.00000 0.01935 0.01933 1.58115 A30 2.13568 0.00087 0.00000 0.00260 0.00225 2.13793 A31 1.50350 -0.00151 0.00000 -0.01172 -0.01152 1.49198 A32 2.06712 -0.00058 0.00000 0.00679 0.00658 2.07370 A33 2.08771 0.00016 0.00000 -0.00960 -0.00951 2.07820 A34 1.99320 -0.00004 0.00000 -0.00523 -0.00525 1.98795 D1 -2.30174 0.00099 0.00000 -0.00647 -0.00727 -2.30900 D2 1.34427 0.00193 0.00000 0.04073 0.03989 1.38416 D3 -0.52697 0.00151 0.00000 -0.01991 -0.02096 -0.54793 D4 2.92034 -0.00063 0.00000 -0.04141 -0.04132 2.87902 D5 -0.54382 -0.00114 0.00000 -0.07025 -0.07033 -0.61415 D6 0.31506 0.00011 0.00000 0.00353 0.00320 0.31826 D7 3.13408 -0.00040 0.00000 -0.02531 -0.02581 3.10827 D8 -1.59638 -0.00028 0.00000 0.00835 0.00837 -1.58802 D9 1.22264 -0.00079 0.00000 -0.02049 -0.02064 1.20200 D10 -1.19103 -0.00008 0.00000 0.02103 0.02090 -1.17013 D11 1.62799 -0.00059 0.00000 -0.00781 -0.00810 1.61989 D12 0.97028 0.00071 0.00000 0.05031 0.05028 1.02056 D13 3.11826 0.00094 0.00000 0.04929 0.04928 -3.11564 D14 3.12723 0.00069 0.00000 0.04031 0.04011 -3.11584 D15 -1.00797 0.00091 0.00000 0.03929 0.03911 -0.96886 D16 3.09668 -0.00038 0.00000 -0.00650 -0.00646 3.09022 D17 -1.11826 -0.00068 0.00000 -0.00771 -0.00765 -1.12592 D18 0.59928 0.00001 0.00000 0.01898 0.01877 0.61805 D19 -3.11107 -0.00007 0.00000 0.00498 0.00495 -3.10613 D20 -2.86592 -0.00058 0.00000 -0.00884 -0.00912 -2.87503 D21 -0.29308 -0.00066 0.00000 -0.02285 -0.02294 -0.31602 D22 -1.87529 0.00196 0.00000 0.00541 0.00544 -1.86985 D23 1.80666 0.00189 0.00000 0.01883 0.01872 1.82539 D24 2.04235 -0.00084 0.00000 -0.01595 -0.01602 2.02633 D25 -0.12055 -0.00157 0.00000 -0.04021 -0.04027 -0.16081 D26 -2.15111 -0.00072 0.00000 -0.02661 -0.02672 -2.17783 D27 -1.55934 -0.00079 0.00000 -0.02537 -0.02525 -1.58459 D28 1.23952 -0.00118 0.00000 -0.03820 -0.03831 1.20121 D29 2.90968 -0.00077 0.00000 -0.02961 -0.02950 2.88018 D30 -0.57464 -0.00116 0.00000 -0.04244 -0.04256 -0.61720 D31 0.33682 -0.00028 0.00000 -0.01361 -0.01368 0.32314 D32 3.13568 -0.00068 0.00000 -0.02643 -0.02674 3.10894 D33 -0.47126 -0.00135 0.00000 -0.02021 -0.02025 -0.49150 D34 1.74797 0.00045 0.00000 -0.00135 -0.00138 1.74659 D35 -1.95950 -0.00044 0.00000 -0.01830 -0.01836 -1.97787 D36 -1.62964 -0.00110 0.00000 0.01217 0.01242 -1.61722 D37 0.58959 0.00070 0.00000 0.03103 0.03128 0.62087 D38 -3.11788 -0.00019 0.00000 0.01407 0.01430 -3.10358 D39 1.16795 -0.00134 0.00000 0.00053 0.00056 1.16852 D40 -2.89601 0.00046 0.00000 0.01939 0.01943 -2.87658 D41 -0.32030 -0.00043 0.00000 0.00243 0.00245 -0.31785 Item Value Threshold Converged? Maximum Force 0.006906 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.097514 0.001800 NO RMS Displacement 0.022880 0.001200 NO Predicted change in Energy=-6.727303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620592 -1.195934 0.149268 2 1 0 1.289422 -1.307187 1.165342 3 1 0 2.013743 -2.099675 -0.282337 4 6 0 2.137176 0.028294 -0.255735 5 1 0 2.686822 0.068505 -1.179634 6 6 0 1.622356 1.213405 0.254645 7 1 0 1.294181 1.239123 1.277176 8 1 0 2.016829 2.149780 -0.099205 9 6 0 -0.223730 -1.158285 -0.685741 10 1 0 0.105632 -1.175063 -1.708103 11 1 0 -0.616787 -2.098354 -0.340201 12 6 0 -0.742006 0.022246 -0.169891 13 1 0 -1.288967 -0.024225 0.755350 14 6 0 -0.228085 1.249801 -0.568096 15 1 0 0.098068 1.369382 -1.584575 16 1 0 -0.622078 2.149084 -0.128049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074456 0.000000 3 H 1.075917 1.802346 0.000000 4 C 1.389108 2.126419 2.131712 0.000000 5 H 2.121706 3.056823 2.441144 1.075787 0.000000 6 C 2.411643 2.700666 3.379058 1.389249 2.121565 7 H 2.703373 2.548770 3.754654 2.127572 3.057075 8 H 3.378246 3.752176 4.253401 2.130654 2.438836 9 C 2.024890 2.395477 2.460739 2.677079 3.196913 10 H 2.396949 3.110547 2.555113 2.772113 2.913466 11 H 2.461667 2.554649 2.631166 3.480528 4.039029 12 C 2.677255 2.770729 3.479848 2.880467 3.574714 13 H 3.194647 2.908982 4.036357 3.572605 4.422630 14 C 3.148625 3.441776 4.040599 2.680318 3.204079 15 H 3.450382 4.018132 4.171329 2.778901 2.925389 16 H 4.036783 4.156020 5.002330 3.482460 4.047648 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.075926 1.801649 0.000000 9 C 3.149170 3.450313 4.038245 0.000000 10 H 3.443488 4.019059 4.158823 1.074237 0.000000 11 H 4.041701 4.172105 5.004064 1.075929 1.801530 12 C 2.681287 2.778641 3.484618 1.388656 2.125591 13 H 3.202849 2.922500 4.047821 2.120746 3.055804 14 C 2.025429 2.392162 2.463628 2.410961 2.700176 15 H 2.393849 3.104395 2.548919 2.701954 2.547453 16 H 2.461592 2.544549 2.639064 3.377630 3.751811 11 12 13 14 15 11 H 0.000000 12 C 2.131111 0.000000 13 H 2.440096 1.075824 0.000000 14 C 3.378338 1.389090 2.121350 0.000000 15 H 3.752956 2.126459 3.056347 1.074199 0.000000 16 H 4.252736 2.130627 2.438936 1.075909 1.802224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972219 -1.210137 0.260453 2 1 0 0.813256 -1.273188 1.321213 3 1 0 1.290577 -2.134786 -0.188179 4 6 0 1.412657 -0.008543 -0.279739 5 1 0 1.802436 -0.013506 -1.282417 6 6 0 0.986743 1.201452 0.253668 7 1 0 0.831536 1.275505 1.314025 8 1 0 1.315718 2.118515 -0.202828 9 6 0 -0.984571 -1.200039 -0.260171 10 1 0 -0.828184 -1.265161 -1.320967 11 1 0 -1.313512 -2.121178 0.188073 12 6 0 -1.412984 0.005650 0.279403 13 1 0 -1.799882 0.004405 1.283249 14 6 0 -0.974059 1.210891 -0.253804 15 1 0 -0.820126 1.282271 -1.314518 16 1 0 -1.291847 2.131475 0.203489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924155 4.0242199 2.4697306 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 231.6889284824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619308939 A.U. after 13 cycles Convg = 0.9244D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570087 0.000141795 -0.000173551 2 1 0.000187549 -0.000171529 -0.000175971 3 1 0.000014181 0.000091950 -0.000097697 4 6 -0.000039636 0.000155488 0.000416713 5 1 0.000111420 -0.000028511 0.000049340 6 6 -0.000365194 -0.000288451 -0.000058192 7 1 0.000277270 -0.000041405 0.000067064 8 1 -0.000176955 0.000012130 -0.000148215 9 6 0.000315811 -0.000290698 -0.000139374 10 1 0.000036347 -0.000169457 0.000006493 11 1 0.000092106 0.000051106 0.000218364 12 6 0.000156879 0.000418938 0.000274876 13 1 -0.000237566 0.000031576 -0.000100769 14 6 0.000275522 -0.000075930 -0.000121907 15 1 -0.000154233 0.000147498 -0.000034021 16 1 0.000076587 0.000015501 0.000016847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570087 RMS 0.000196105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318050 RMS 0.000104500 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08197 0.00561 0.00960 0.01242 0.01657 Eigenvalues --- 0.01942 0.02084 0.02325 0.02557 0.02825 Eigenvalues --- 0.03037 0.03535 0.03781 0.03979 0.04827 Eigenvalues --- 0.05328 0.07268 0.07864 0.08409 0.08719 Eigenvalues --- 0.09062 0.10211 0.11053 0.11522 0.11707 Eigenvalues --- 0.12848 0.14255 0.19767 0.28398 0.31329 Eigenvalues --- 0.34359 0.37876 0.39599 0.40466 0.40497 Eigenvalues --- 0.40686 0.40710 0.40805 0.40960 0.41683 Eigenvalues --- 0.43806 0.49178 Eigenvectors required to have negative eigenvalues: R4 A16 D22 R12 R6 1 0.42230 -0.28406 -0.21860 -0.18759 0.17869 R15 R9 A19 A30 R3 1 -0.17740 0.17207 -0.16745 0.16669 -0.16641 RFO step: Lambda0=1.047183417D-07 Lambda=-3.11113756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577140 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00002419 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 -0.00018 0.00000 -0.00021 -0.00020 2.03023 R2 2.03319 -0.00003 0.00000 0.00012 0.00012 2.03331 R3 2.62503 -0.00015 0.00000 0.00040 0.00041 2.62544 R4 3.82649 -0.00023 0.00000 -0.00837 -0.00839 3.81810 R5 4.52958 -0.00009 0.00000 -0.01066 -0.01065 4.51893 R6 4.52679 -0.00009 0.00000 0.00251 0.00251 4.52930 R7 5.23592 0.00004 0.00000 0.02192 0.02190 5.25782 R8 2.03294 0.00001 0.00000 0.00016 0.00016 2.03310 R9 2.62530 -0.00018 0.00000 -0.00056 -0.00056 2.62474 R10 2.02996 -0.00010 0.00000 -0.00026 -0.00027 2.02969 R11 2.03321 -0.00001 0.00000 0.00006 0.00006 2.03326 R12 4.52053 -0.00007 0.00000 0.00335 0.00336 4.52389 R13 2.03001 0.00000 0.00000 0.00013 0.00014 2.03015 R14 2.03321 -0.00001 0.00000 0.00011 0.00011 2.03332 R15 2.62418 0.00030 0.00000 0.00176 0.00176 2.62594 R16 2.03301 0.00003 0.00000 0.00011 0.00011 2.03312 R17 2.62500 0.00001 0.00000 0.00022 0.00022 2.62522 R18 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R19 2.03317 -0.00001 0.00000 0.00018 0.00018 2.03336 A1 1.98778 -0.00004 0.00000 -0.00193 -0.00194 1.98584 A2 2.07326 -0.00003 0.00000 0.00124 0.00123 2.07450 A3 2.13990 0.00012 0.00000 0.00624 0.00619 2.14609 A4 2.07993 0.00004 0.00000 -0.00324 -0.00325 2.07669 A5 1.75485 -0.00003 0.00000 -0.00050 -0.00049 1.75436 A6 1.49815 -0.00010 0.00000 -0.00673 -0.00671 1.49144 A7 1.77430 -0.00006 0.00000 0.00182 0.00179 1.77609 A8 1.57224 0.00002 0.00000 0.00582 0.00581 1.57805 A9 1.28760 -0.00010 0.00000 -0.00996 -0.00997 1.27763 A10 2.06387 -0.00007 0.00000 -0.00131 -0.00130 2.06257 A11 2.10236 0.00002 0.00000 0.00046 0.00045 2.10281 A12 2.06344 0.00004 0.00000 -0.00032 -0.00032 2.06312 A13 2.07526 -0.00012 0.00000 -0.00123 -0.00124 2.07402 A14 2.07799 0.00000 0.00000 -0.00019 -0.00019 2.07780 A15 1.98693 0.00006 0.00000 0.00062 0.00062 1.98755 A16 1.00065 -0.00032 0.00000 -0.00609 -0.00610 0.99455 A17 1.75591 -0.00004 0.00000 -0.00029 -0.00030 1.75562 A18 1.77477 -0.00009 0.00000 0.00316 0.00315 1.77791 A19 2.14216 0.00002 0.00000 -0.00353 -0.00358 2.13859 A20 1.49901 -0.00007 0.00000 -0.00525 -0.00523 1.49379 A21 1.98669 -0.00005 0.00000 -0.00051 -0.00050 1.98619 A22 2.07287 0.00007 0.00000 0.00231 0.00229 2.07516 A23 2.07960 0.00002 0.00000 -0.00239 -0.00239 2.07721 A24 1.50833 0.00006 0.00000 0.00857 0.00858 1.51691 A25 1.86598 0.00002 0.00000 0.00006 0.00005 1.86602 A26 2.06293 0.00000 0.00000 -0.00004 -0.00003 2.06290 A27 2.10214 0.00002 0.00000 0.00142 0.00141 2.10355 A28 2.06327 -0.00001 0.00000 -0.00045 -0.00046 2.06282 A29 1.58115 -0.00016 0.00000 -0.00272 -0.00273 1.57842 A30 2.13793 0.00013 0.00000 0.00248 0.00248 2.14041 A31 1.49198 0.00000 0.00000 0.00019 0.00019 1.49217 A32 2.07370 0.00014 0.00000 0.00233 0.00233 2.07603 A33 2.07820 -0.00004 0.00000 -0.00079 -0.00079 2.07741 A34 1.98795 -0.00009 0.00000 -0.00171 -0.00171 1.98624 D1 -2.30900 -0.00013 0.00000 -0.00429 -0.00428 -2.31329 D2 1.38416 -0.00011 0.00000 0.00371 0.00371 1.38787 D3 -0.54793 -0.00022 0.00000 -0.01100 -0.01104 -0.55897 D4 2.87902 -0.00007 0.00000 -0.00978 -0.00979 2.86923 D5 -0.61415 -0.00009 0.00000 -0.01355 -0.01356 -0.62771 D6 0.31826 -0.00002 0.00000 -0.00188 -0.00189 0.31637 D7 3.10827 -0.00004 0.00000 -0.00565 -0.00566 3.10261 D8 -1.58802 0.00004 0.00000 -0.00114 -0.00113 -1.58915 D9 1.20200 0.00002 0.00000 -0.00491 -0.00491 1.19710 D10 -1.17013 0.00009 0.00000 0.00243 0.00242 -1.16771 D11 1.61989 0.00006 0.00000 -0.00134 -0.00135 1.61853 D12 1.02056 0.00014 0.00000 0.01391 0.01391 1.03447 D13 -3.11564 0.00011 0.00000 0.01234 0.01235 -3.10330 D14 -3.11584 0.00015 0.00000 0.01086 0.01086 -3.10498 D15 -0.96886 0.00013 0.00000 0.00930 0.00929 -0.95957 D16 3.09022 0.00004 0.00000 0.00238 0.00236 3.09258 D17 -1.12592 0.00005 0.00000 0.00459 0.00458 -1.12134 D18 0.61805 0.00023 0.00000 0.00559 0.00559 0.62363 D19 -3.10613 0.00013 0.00000 0.00431 0.00431 -3.10182 D20 -2.87503 0.00018 0.00000 0.00163 0.00162 -2.87342 D21 -0.31602 0.00009 0.00000 0.00034 0.00034 -0.31569 D22 -1.86985 -0.00029 0.00000 -0.00415 -0.00414 -1.87399 D23 1.82539 -0.00019 0.00000 -0.00271 -0.00271 1.82268 D24 2.02633 0.00008 0.00000 0.00377 0.00376 2.03009 D25 -0.16081 -0.00002 0.00000 0.00180 0.00180 -0.15901 D26 -2.17783 0.00006 0.00000 0.00320 0.00320 -2.17463 D27 -1.58459 -0.00003 0.00000 -0.00904 -0.00903 -1.59362 D28 1.20121 0.00000 0.00000 -0.00623 -0.00623 1.19498 D29 2.88018 -0.00008 0.00000 -0.00954 -0.00955 2.87064 D30 -0.61720 -0.00005 0.00000 -0.00673 -0.00674 -0.62394 D31 0.32314 -0.00013 0.00000 -0.00830 -0.00830 0.31484 D32 3.10894 -0.00010 0.00000 -0.00549 -0.00550 3.10344 D33 -0.49150 -0.00008 0.00000 -0.00503 -0.00504 -0.49654 D34 1.74659 0.00002 0.00000 -0.00289 -0.00289 1.74370 D35 -1.97787 0.00001 0.00000 -0.00376 -0.00376 -1.98163 D36 -1.61722 -0.00003 0.00000 0.00214 0.00214 -1.61508 D37 0.62087 0.00007 0.00000 0.00428 0.00429 0.62516 D38 -3.10358 0.00006 0.00000 0.00342 0.00342 -3.10016 D39 1.16852 0.00000 0.00000 0.00503 0.00503 1.17355 D40 -2.87658 0.00010 0.00000 0.00718 0.00717 -2.86941 D41 -0.31785 0.00009 0.00000 0.00631 0.00631 -0.31154 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.020818 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-1.555284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619911 -1.196873 0.146231 2 1 0 1.297957 -1.316468 1.164207 3 1 0 2.014122 -2.096689 -0.292701 4 6 0 2.135507 0.029470 -0.254347 5 1 0 2.684049 0.072380 -1.178880 6 6 0 1.618068 1.212442 0.257541 7 1 0 1.292690 1.235475 1.280878 8 1 0 2.009497 2.150153 -0.096244 9 6 0 -0.222715 -1.159238 -0.681735 10 1 0 0.105487 -1.184302 -1.704378 11 1 0 -0.617085 -2.096219 -0.329184 12 6 0 -0.741060 0.024863 -0.171659 13 1 0 -1.294032 -0.017784 0.750255 14 6 0 -0.224402 1.251058 -0.570917 15 1 0 0.102877 1.371382 -1.586991 16 1 0 -0.617704 2.151244 -0.131862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074352 0.000000 3 H 1.075979 1.801171 0.000000 4 C 1.389324 2.127284 2.129967 0.000000 5 H 2.121159 3.056176 2.437002 1.075872 0.000000 6 C 2.411886 2.705532 3.377865 1.388955 2.121170 7 H 2.703852 2.554614 3.754988 2.126430 3.055991 8 H 3.378336 3.756659 4.251386 2.130298 2.438086 9 C 2.020449 2.396803 2.456339 2.675239 3.195828 10 H 2.391316 3.109378 2.543259 2.774313 2.916227 11 H 2.457436 2.550610 2.631459 3.478637 4.040086 12 C 2.677290 2.782319 3.479463 2.877759 3.570452 13 H 3.200962 2.928539 4.043944 3.573961 4.422083 14 C 3.147723 3.452596 4.036806 2.676129 3.196560 15 H 3.449839 4.027635 4.166000 2.776374 2.918289 16 H 4.036601 4.168283 4.999731 3.478089 4.039740 6 7 8 9 10 6 C 0.000000 7 H 1.074068 0.000000 8 H 1.075956 1.801919 0.000000 9 C 3.145726 3.447167 4.034556 0.000000 10 H 3.446942 4.022005 4.162924 1.074310 0.000000 11 H 4.035764 4.164100 4.998487 1.075989 1.801350 12 C 2.675826 2.776975 3.476796 1.389588 2.127898 13 H 3.199461 2.922901 4.041016 2.121611 3.056900 14 C 2.020527 2.393941 2.454382 2.412844 2.706389 15 H 2.392355 3.107861 2.542442 2.707312 2.558380 16 H 2.455944 2.546385 2.627443 3.379005 3.757882 11 12 13 14 15 11 H 0.000000 12 C 2.130534 0.000000 13 H 2.437896 1.075882 0.000000 14 C 3.378890 1.389207 2.121217 0.000000 15 H 3.758282 2.128029 3.056772 1.074243 0.000000 16 H 4.252045 2.130328 2.437259 1.076007 1.801340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991636 1.194893 -0.256806 2 1 0 0.843705 1.269102 -1.318334 3 1 0 1.325230 2.110290 0.199807 4 6 0 1.411158 -0.016479 0.278731 5 1 0 1.799360 -0.021092 1.282115 6 6 0 0.962687 -1.216819 -0.257228 7 1 0 0.809571 -1.285285 -1.318119 8 1 0 1.272887 -2.140774 0.198585 9 6 0 -0.962401 1.217467 0.256462 10 1 0 -0.806348 1.287896 1.317041 11 1 0 -1.275717 2.140784 -0.198588 12 6 0 -1.412085 0.016096 -0.277811 13 1 0 -1.805090 0.020621 -1.279334 14 6 0 -0.991296 -1.195203 0.256593 15 1 0 -0.837814 -1.270290 1.317160 16 1 0 -1.323980 -2.110986 -0.199974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897649 4.0353186 2.4724124 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 231.7695644435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619318678 A.U. after 12 cycles Convg = 0.9715D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057106 -0.000080305 -0.000110154 2 1 -0.000306726 0.000055293 -0.000136949 3 1 0.000025201 -0.000020751 -0.000016697 4 6 0.000215711 0.000027673 -0.000036474 5 1 0.000015592 0.000029208 0.000020663 6 6 0.000190533 0.000064727 -0.000245159 7 1 -0.000136209 0.000116395 0.000087574 8 1 0.000145550 -0.000014721 0.000112726 9 6 0.000159705 0.000087844 0.000253508 10 1 -0.000084667 0.000051665 0.000029000 11 1 -0.000040204 0.000021962 0.000021780 12 6 -0.000162967 -0.000065234 -0.000201414 13 1 0.000082860 -0.000016117 0.000000926 14 6 -0.000054810 -0.000108034 0.000243420 15 1 0.000020780 -0.000105152 0.000019013 16 1 -0.000127454 -0.000044452 -0.000041763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306726 RMS 0.000117145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349305 RMS 0.000092410 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08309 0.00600 0.00931 0.01338 0.01656 Eigenvalues --- 0.01963 0.02060 0.02355 0.02543 0.02831 Eigenvalues --- 0.03029 0.03544 0.03780 0.04093 0.04995 Eigenvalues --- 0.05327 0.07263 0.07929 0.08413 0.08767 Eigenvalues --- 0.09107 0.10265 0.11129 0.11510 0.12086 Eigenvalues --- 0.12837 0.14445 0.19831 0.28452 0.31472 Eigenvalues --- 0.34377 0.38009 0.39652 0.40468 0.40497 Eigenvalues --- 0.40686 0.40713 0.40806 0.40960 0.41767 Eigenvalues --- 0.43823 0.49170 Eigenvectors required to have negative eigenvalues: R4 A16 D22 R12 R15 1 0.41654 -0.28164 -0.21871 -0.20034 -0.18053 R9 R3 R17 A30 D20 1 0.17424 -0.16646 0.16630 0.16393 0.15968 RFO step: Lambda0=8.755181271D-07 Lambda=-8.49439426D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181658 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03023 0.00011 0.00000 -0.00021 -0.00021 2.03002 R2 2.03331 0.00003 0.00000 0.00002 0.00002 2.03333 R3 2.62544 0.00020 0.00000 -0.00009 -0.00009 2.62535 R4 3.81810 0.00006 0.00000 -0.00051 -0.00051 3.81759 R5 4.51893 0.00000 0.00000 0.00163 0.00163 4.52057 R6 4.52930 -0.00018 0.00000 -0.00907 -0.00907 4.52023 R7 5.25782 -0.00010 0.00000 -0.01107 -0.01107 5.24675 R8 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R9 2.62474 0.00003 0.00000 0.00064 0.00064 2.62538 R10 2.02969 0.00019 0.00000 0.00034 0.00034 2.03003 R11 2.03326 0.00000 0.00000 0.00008 0.00008 2.03334 R12 4.52389 0.00012 0.00000 -0.00343 -0.00342 4.52047 R13 2.03015 0.00003 0.00000 -0.00013 -0.00013 2.03002 R14 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.62594 -0.00010 0.00000 -0.00059 -0.00059 2.62535 R16 2.03312 -0.00004 0.00000 -0.00005 -0.00005 2.03307 R17 2.62522 -0.00018 0.00000 0.00016 0.00016 2.62538 R18 2.03002 -0.00002 0.00000 0.00001 0.00001 2.03003 R19 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03335 A1 1.98584 0.00003 0.00000 0.00061 0.00061 1.98645 A2 2.07450 0.00003 0.00000 0.00027 0.00026 2.07476 A3 2.14609 -0.00016 0.00000 -0.00517 -0.00517 2.14091 A4 2.07669 -0.00009 0.00000 0.00043 0.00043 2.07712 A5 1.75436 0.00004 0.00000 0.00100 0.00100 1.75536 A6 1.49144 0.00005 0.00000 0.00173 0.00173 1.49316 A7 1.77609 0.00016 0.00000 0.00149 0.00149 1.77758 A8 1.57805 0.00011 0.00000 0.00134 0.00133 1.57939 A9 1.27763 0.00013 0.00000 0.00434 0.00434 1.28197 A10 2.06257 0.00006 0.00000 0.00024 0.00024 2.06280 A11 2.10281 -0.00001 0.00000 0.00030 0.00029 2.10311 A12 2.06312 -0.00006 0.00000 -0.00028 -0.00028 2.06284 A13 2.07402 0.00011 0.00000 0.00067 0.00067 2.07469 A14 2.07780 -0.00001 0.00000 -0.00076 -0.00076 2.07704 A15 1.98755 -0.00008 0.00000 -0.00106 -0.00106 1.98649 A16 0.99455 0.00035 0.00000 0.00124 0.00124 0.99580 A17 1.75562 0.00001 0.00000 -0.00032 -0.00032 1.75530 A18 1.77791 0.00010 0.00000 -0.00033 -0.00033 1.77758 A19 2.13859 0.00001 0.00000 0.00258 0.00257 2.14116 A20 1.49379 -0.00002 0.00000 -0.00074 -0.00074 1.49305 A21 1.98619 0.00005 0.00000 0.00030 0.00030 1.98649 A22 2.07516 -0.00001 0.00000 -0.00047 -0.00047 2.07470 A23 2.07721 -0.00008 0.00000 -0.00014 -0.00015 2.07707 A24 1.51691 -0.00002 0.00000 -0.00204 -0.00203 1.51487 A25 1.86602 0.00001 0.00000 0.00046 0.00046 1.86649 A26 2.06290 -0.00001 0.00000 -0.00009 -0.00009 2.06281 A27 2.10355 -0.00003 0.00000 -0.00044 -0.00044 2.10311 A28 2.06282 0.00002 0.00000 -0.00001 -0.00001 2.06281 A29 1.57842 0.00018 0.00000 0.00118 0.00118 1.57961 A30 2.14041 -0.00009 0.00000 0.00055 0.00055 2.14096 A31 1.49217 0.00002 0.00000 0.00066 0.00066 1.49283 A32 2.07603 -0.00015 0.00000 -0.00118 -0.00119 2.07484 A33 2.07741 0.00001 0.00000 -0.00038 -0.00038 2.07703 A34 1.98624 0.00008 0.00000 0.00022 0.00021 1.98646 D1 -2.31329 0.00008 0.00000 0.00108 0.00108 -2.31221 D2 1.38787 0.00015 0.00000 -0.00132 -0.00132 1.38655 D3 -0.55897 0.00008 0.00000 0.00088 0.00087 -0.55811 D4 2.86923 -0.00001 0.00000 0.00204 0.00204 2.87127 D5 -0.62771 -0.00004 0.00000 0.00278 0.00278 -0.62493 D6 0.31637 0.00002 0.00000 -0.00054 -0.00054 0.31583 D7 3.10261 -0.00001 0.00000 0.00020 0.00020 3.10281 D8 -1.58915 -0.00010 0.00000 -0.00291 -0.00291 -1.59206 D9 1.19710 -0.00013 0.00000 -0.00217 -0.00217 1.19492 D10 -1.16771 -0.00010 0.00000 -0.00324 -0.00324 -1.17094 D11 1.61853 -0.00013 0.00000 -0.00250 -0.00250 1.61604 D12 1.03447 0.00000 0.00000 -0.00117 -0.00117 1.03331 D13 -3.10330 -0.00005 0.00000 -0.00156 -0.00156 -3.10486 D14 -3.10498 -0.00003 0.00000 0.00019 0.00019 -3.10479 D15 -0.95957 -0.00007 0.00000 -0.00020 -0.00020 -0.95977 D16 3.09258 0.00001 0.00000 0.00226 0.00226 3.09483 D17 -1.12134 0.00003 0.00000 0.00165 0.00165 -1.11969 D18 0.62363 -0.00008 0.00000 0.00167 0.00167 0.62531 D19 -3.10182 -0.00005 0.00000 -0.00078 -0.00078 -3.10260 D20 -2.87342 -0.00008 0.00000 0.00251 0.00251 -2.87091 D21 -0.31569 -0.00006 0.00000 0.00006 0.00006 -0.31562 D22 -1.87399 0.00025 0.00000 0.00022 0.00022 -1.87378 D23 1.82268 0.00021 0.00000 0.00249 0.00249 1.82517 D24 2.03009 -0.00009 0.00000 -0.00087 -0.00087 2.02922 D25 -0.15901 0.00000 0.00000 -0.00055 -0.00055 -0.15956 D26 -2.17463 -0.00010 0.00000 -0.00138 -0.00138 -2.17601 D27 -1.59362 0.00000 0.00000 0.00177 0.00177 -1.59185 D28 1.19498 -0.00003 0.00000 0.00007 0.00007 1.19505 D29 2.87064 0.00000 0.00000 0.00063 0.00063 2.87127 D30 -0.62394 -0.00004 0.00000 -0.00108 -0.00108 -0.62502 D31 0.31484 0.00004 0.00000 0.00111 0.00111 0.31595 D32 3.10344 0.00001 0.00000 -0.00060 -0.00060 3.10285 D33 -0.49654 0.00004 0.00000 -0.00052 -0.00052 -0.49706 D34 1.74370 -0.00001 0.00000 0.00046 0.00046 1.74416 D35 -1.98163 -0.00008 0.00000 -0.00195 -0.00195 -1.98358 D36 -1.61508 0.00008 0.00000 -0.00096 -0.00096 -1.61603 D37 0.62516 0.00003 0.00000 0.00002 0.00002 0.62518 D38 -3.10016 -0.00005 0.00000 -0.00239 -0.00239 -3.10255 D39 1.17355 0.00003 0.00000 -0.00268 -0.00268 1.17087 D40 -2.86941 -0.00001 0.00000 -0.00170 -0.00170 -2.87111 D41 -0.31154 -0.00009 0.00000 -0.00411 -0.00411 -0.31565 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.009232 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-3.809416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619722 -1.196603 0.145263 2 1 0 1.293071 -1.315655 1.161689 3 1 0 2.014472 -2.096767 -0.292500 4 6 0 2.136531 0.029583 -0.254070 5 1 0 2.687719 0.072523 -1.177000 6 6 0 1.618462 1.213163 0.256690 7 1 0 1.292078 1.237605 1.279862 8 1 0 2.012168 2.150261 -0.096315 9 6 0 -0.222977 -1.159273 -0.681901 10 1 0 0.103549 -1.183437 -1.705028 11 1 0 -0.616698 -2.096475 -0.329201 12 6 0 -0.741101 0.024155 -0.170892 13 1 0 -1.292128 -0.019020 0.752128 14 6 0 -0.224452 1.250476 -0.570071 15 1 0 0.101890 1.369890 -1.586559 16 1 0 -0.619141 2.150470 -0.131883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075992 1.801450 0.000000 4 C 1.389277 2.127314 2.130197 0.000000 5 H 2.121244 3.056395 2.437503 1.075849 0.000000 6 C 2.412341 2.705518 3.378472 1.389292 2.121282 7 H 2.705557 2.555994 3.756623 2.127291 3.056371 8 H 3.378442 3.756627 4.251557 2.130171 2.437467 9 C 2.020181 2.392004 2.456971 2.676508 3.199155 10 H 2.392181 3.106527 2.545787 2.776636 2.921332 11 H 2.456920 2.545516 2.631426 3.479373 4.042584 12 C 2.676507 2.776459 3.479408 2.878839 3.573709 13 H 3.199040 2.921002 4.042509 3.573583 4.423697 14 C 3.146566 3.447738 4.036566 2.676691 3.199481 15 H 3.448174 4.022926 4.165366 2.776997 2.921885 16 H 4.036362 4.164602 5.000074 3.479485 4.042951 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075996 1.801481 0.000000 9 C 3.146475 3.448033 4.036310 0.000000 10 H 3.447751 4.022886 4.164651 1.074240 0.000000 11 H 4.036448 4.165165 4.999993 1.075992 1.801470 12 C 2.676584 2.776863 3.479421 1.389275 2.127271 13 H 3.199260 2.921597 4.042771 2.121250 3.056369 14 C 2.020212 2.392129 2.456934 2.412343 2.705484 15 H 2.392095 3.106512 2.545381 2.705663 2.556074 16 H 2.456909 2.545409 2.631548 3.378442 3.756594 11 12 13 14 15 11 H 0.000000 12 C 2.130166 0.000000 13 H 2.437477 1.075854 0.000000 14 C 3.378455 1.389292 2.121264 0.000000 15 H 3.756728 2.127381 3.056438 1.074247 0.000000 16 H 4.251527 2.130167 2.437433 1.076000 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977326 -1.205813 0.256868 2 1 0 0.822950 -1.277582 1.317535 3 1 0 1.301488 -2.125369 -0.198209 4 6 0 1.412404 0.000455 -0.277655 5 1 0 1.804183 0.000482 -1.279633 6 6 0 0.976485 1.206528 0.256663 7 1 0 0.822414 1.278412 1.317371 8 1 0 1.299891 2.126188 -0.198750 9 6 0 -0.976433 -1.206492 -0.256901 10 1 0 -0.822217 -1.278095 -1.317600 11 1 0 -1.299904 -2.126271 0.198219 12 6 0 -1.412365 -0.000559 0.277678 13 1 0 -1.803968 -0.000817 1.279730 14 6 0 -0.977420 1.205851 -0.256673 15 1 0 -0.823361 1.277978 -1.317366 16 1 0 -1.301451 2.125256 0.198820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906710 4.0344271 2.4719338 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 231.7667621569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322455 A.U. after 13 cycles Convg = 0.9398D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004994 -0.000000135 0.000005829 2 1 0.000012434 0.000002939 0.000004079 3 1 0.000001142 0.000002631 -0.000006962 4 6 0.000005303 0.000007991 0.000003924 5 1 0.000004682 0.000001399 0.000002182 6 6 0.000023229 -0.000009448 0.000004699 7 1 -0.000001465 0.000001777 -0.000003839 8 1 0.000001938 -0.000001606 0.000002731 9 6 -0.000022501 0.000000635 -0.000006195 10 1 0.000000244 -0.000002766 -0.000002134 11 1 0.000001321 -0.000000822 0.000003163 12 6 -0.000005095 0.000014179 -0.000010784 13 1 -0.000007170 0.000001677 -0.000007581 14 6 -0.000009552 -0.000002707 0.000012985 15 1 -0.000007432 -0.000011787 0.000001177 16 1 -0.000002073 -0.000003954 -0.000003275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023229 RMS 0.000007408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024298 RMS 0.000006322 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08635 0.00691 0.00968 0.01393 0.01667 Eigenvalues --- 0.01961 0.02048 0.02381 0.02621 0.02858 Eigenvalues --- 0.03029 0.03518 0.03787 0.04106 0.05058 Eigenvalues --- 0.05308 0.07268 0.08224 0.08436 0.08783 Eigenvalues --- 0.09093 0.10309 0.11160 0.11549 0.12235 Eigenvalues --- 0.12817 0.14561 0.19897 0.28544 0.31701 Eigenvalues --- 0.34478 0.38079 0.39695 0.40469 0.40497 Eigenvalues --- 0.40687 0.40713 0.40805 0.40957 0.41802 Eigenvalues --- 0.43836 0.49164 Eigenvectors required to have negative eigenvalues: R4 A16 D22 R12 R15 1 0.41915 -0.27865 -0.21947 -0.20540 -0.17785 R9 R6 R3 R17 D20 1 0.17303 0.17204 -0.16693 0.16562 0.16385 RFO step: Lambda0=1.915091072D-09 Lambda=-5.43907131D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019070 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62535 0.00000 0.00000 0.00000 0.00000 2.62535 R4 3.81759 0.00002 0.00000 0.00034 0.00034 3.81793 R5 4.52057 0.00000 0.00000 -0.00021 -0.00021 4.52036 R6 4.52023 0.00000 0.00000 0.00057 0.00057 4.52081 R7 5.24675 0.00001 0.00000 0.00092 0.00092 5.24766 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R10 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R11 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R12 4.52047 0.00002 0.00000 -0.00005 -0.00005 4.52042 R13 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.62535 0.00000 0.00000 0.00001 0.00001 2.62536 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62535 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R19 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.98645 0.00001 0.00000 0.00007 0.00007 1.98653 A2 2.07476 0.00000 0.00000 -0.00009 -0.00009 2.07467 A3 2.14091 -0.00001 0.00000 0.00019 0.00019 2.14110 A4 2.07712 -0.00001 0.00000 -0.00008 -0.00008 2.07704 A5 1.75536 0.00000 0.00000 -0.00007 -0.00007 1.75529 A6 1.49316 0.00000 0.00000 -0.00020 -0.00020 1.49297 A7 1.77758 0.00001 0.00000 0.00009 0.00009 1.77767 A8 1.57939 0.00001 0.00000 0.00014 0.00014 1.57953 A9 1.28197 0.00001 0.00000 -0.00017 -0.00017 1.28180 A10 2.06280 0.00001 0.00000 0.00003 0.00003 2.06284 A11 2.10311 0.00000 0.00000 -0.00002 -0.00002 2.10309 A12 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06282 A13 2.07469 0.00001 0.00000 0.00002 0.00002 2.07471 A14 2.07704 0.00000 0.00000 0.00006 0.00006 2.07710 A15 1.98649 -0.00001 0.00000 0.00002 0.00002 1.98651 A16 0.99580 0.00002 0.00000 0.00019 0.00019 0.99599 A17 1.75530 0.00000 0.00000 0.00001 0.00001 1.75531 A18 1.77758 0.00000 0.00000 0.00010 0.00010 1.77769 A19 2.14116 -0.00001 0.00000 -0.00039 -0.00038 2.14078 A20 1.49305 0.00000 0.00000 0.00000 0.00000 1.49305 A21 1.98649 0.00000 0.00000 0.00003 0.00003 1.98652 A22 2.07470 0.00000 0.00000 0.00010 0.00010 2.07480 A23 2.07707 0.00000 0.00000 -0.00003 -0.00003 2.07704 A24 1.51487 0.00000 0.00000 0.00044 0.00044 1.51531 A25 1.86649 0.00000 0.00000 -0.00021 -0.00021 1.86628 A26 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A27 2.10311 0.00000 0.00000 0.00001 0.00001 2.10313 A28 2.06281 0.00000 0.00000 0.00005 0.00005 2.06286 A29 1.57961 0.00001 0.00000 0.00006 0.00006 1.57966 A30 2.14096 0.00000 0.00000 -0.00003 -0.00003 2.14093 A31 1.49283 0.00000 0.00000 0.00015 0.00015 1.49298 A32 2.07484 -0.00001 0.00000 -0.00018 -0.00018 2.07466 A33 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A34 1.98646 0.00001 0.00000 0.00007 0.00007 1.98653 D1 -2.31221 0.00000 0.00000 0.00003 0.00003 -2.31218 D2 1.38655 0.00001 0.00000 0.00021 0.00021 1.38676 D3 -0.55811 0.00000 0.00000 -0.00007 -0.00007 -0.55818 D4 2.87127 0.00000 0.00000 -0.00027 -0.00027 2.87100 D5 -0.62493 0.00000 0.00000 -0.00030 -0.00029 -0.62522 D6 0.31583 0.00000 0.00000 -0.00012 -0.00012 0.31571 D7 3.10281 0.00000 0.00000 -0.00015 -0.00015 3.10267 D8 -1.59206 -0.00001 0.00000 -0.00006 -0.00006 -1.59212 D9 1.19492 -0.00001 0.00000 -0.00008 -0.00008 1.19484 D10 -1.17094 0.00000 0.00000 0.00002 0.00002 -1.17093 D11 1.61604 0.00000 0.00000 -0.00001 -0.00001 1.61603 D12 1.03331 0.00000 0.00000 0.00024 0.00024 1.03354 D13 -3.10486 0.00000 0.00000 0.00024 0.00024 -3.10462 D14 -3.10479 0.00000 0.00000 0.00016 0.00016 -3.10463 D15 -0.95977 0.00000 0.00000 0.00016 0.00016 -0.95961 D16 3.09483 0.00000 0.00000 -0.00024 -0.00024 3.09459 D17 -1.11969 0.00000 0.00000 -0.00007 -0.00007 -1.11976 D18 0.62531 -0.00001 0.00000 -0.00022 -0.00022 0.62509 D19 -3.10260 0.00000 0.00000 -0.00005 -0.00005 -3.10265 D20 -2.87091 -0.00001 0.00000 -0.00023 -0.00023 -2.87114 D21 -0.31562 0.00000 0.00000 -0.00006 -0.00006 -0.31569 D22 -1.87378 0.00001 0.00000 0.00013 0.00013 -1.87365 D23 1.82517 0.00001 0.00000 -0.00005 -0.00005 1.82512 D24 2.02922 0.00000 0.00000 0.00013 0.00013 2.02935 D25 -0.15956 0.00001 0.00000 0.00033 0.00033 -0.15923 D26 -2.17601 0.00000 0.00000 0.00015 0.00015 -2.17586 D27 -1.59185 0.00000 0.00000 -0.00052 -0.00052 -1.59237 D28 1.19505 0.00000 0.00000 -0.00029 -0.00029 1.19476 D29 2.87127 0.00000 0.00000 -0.00026 -0.00026 2.87101 D30 -0.62502 0.00000 0.00000 -0.00003 -0.00003 -0.62505 D31 0.31595 0.00000 0.00000 -0.00045 -0.00045 0.31550 D32 3.10285 0.00000 0.00000 -0.00022 -0.00022 3.10263 D33 -0.49706 0.00000 0.00000 -0.00002 -0.00002 -0.49708 D34 1.74416 0.00000 0.00000 -0.00009 -0.00009 1.74406 D35 -1.98358 0.00000 0.00000 -0.00022 -0.00022 -1.98379 D36 -1.61603 0.00001 0.00000 0.00018 0.00018 -1.61585 D37 0.62518 0.00000 0.00000 0.00011 0.00011 0.62529 D38 -3.10255 0.00000 0.00000 -0.00001 -0.00001 -3.10257 D39 1.17087 0.00001 0.00000 0.00040 0.00040 1.17127 D40 -2.87111 0.00000 0.00000 0.00033 0.00033 -2.87078 D41 -0.31565 0.00000 0.00000 0.00020 0.00020 -0.31545 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.623767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3922 -DE/DX = 0.0 ! ! R6 R(2,9) 2.392 -DE/DX = 0.0 ! ! R7 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8154 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8749 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6654 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0099 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5746 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5519 -DE/DX = 0.0 ! ! A7 A(4,1,9) 101.8479 -DE/DX = 0.0 ! ! A8 A(4,1,10) 90.4921 -DE/DX = 0.0 ! ! A9 A(1,2,12) 73.4516 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.1899 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.4992 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.1921 -DE/DX = 0.0 ! ! A13 A(4,6,7) 118.8712 -DE/DX = 0.0 ! ! A14 A(4,6,8) 119.0059 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8177 -DE/DX = 0.0 ! ! A16 A(6,7,14) 57.0549 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5713 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.848 -DE/DX = 0.0 ! ! A19 A(2,9,10) 122.6795 -DE/DX = 0.0 ! ! A20 A(2,9,11) 85.5456 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8175 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8713 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0072 -DE/DX = 0.0 ! ! A24 A(2,12,13) 86.7957 -DE/DX = 0.0 ! ! A25 A(2,12,14) 106.9418 -DE/DX = 0.0 ! ! A26 A(9,12,13) 118.1902 -DE/DX = 0.0 ! ! A27 A(9,12,14) 120.4995 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1902 -DE/DX = 0.0 ! ! A29 A(7,14,12) 90.5047 -DE/DX = 0.0 ! ! A30 A(7,14,15) 122.6679 -DE/DX = 0.0 ! ! A31 A(7,14,16) 85.5329 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.8795 -DE/DX = 0.0 ! ! A33 A(12,14,16) 119.0052 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8157 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -132.4796 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 79.4434 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -31.9772 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.5119 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8058 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0957 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.778 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.2182 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4641 -DE/DX = 0.0 ! ! D10 D(10,1,4,5) -67.0902 -DE/DX = 0.0 ! ! D11 D(10,1,4,6) 92.5921 -DE/DX = 0.0 ! ! D12 D(3,1,9,11) 59.2042 -DE/DX = 0.0 ! ! D13 D(3,1,9,12) -177.8954 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.8912 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9907 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 177.3209 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.1536 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) 35.8274 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) -177.7658 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) -164.4908 -DE/DX = 0.0 ! ! D21 D(5,4,6,8) -18.0839 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) -107.3596 -DE/DX = 0.0 ! ! D23 D(8,6,7,14) 104.5743 -DE/DX = 0.0 ! ! D24 D(6,7,14,12) 116.2658 -DE/DX = 0.0 ! ! D25 D(6,7,14,15) -9.1423 -DE/DX = 0.0 ! ! D26 D(6,7,14,16) -124.676 -DE/DX = 0.0 ! ! D27 D(1,9,12,13) -91.2064 -DE/DX = 0.0 ! ! D28 D(1,9,12,14) 68.4712 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 164.5114 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.8109 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 18.1024 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.78 -DE/DX = 0.0 ! ! D33 D(2,12,14,7) -28.4793 -DE/DX = 0.0 ! ! D34 D(2,12,14,15) 99.9328 -DE/DX = 0.0 ! ! D35 D(2,12,14,16) -113.6506 -DE/DX = 0.0 ! ! D36 D(9,12,14,7) -92.592 -DE/DX = 0.0 ! ! D37 D(9,12,14,15) 35.8201 -DE/DX = 0.0 ! ! D38 D(9,12,14,16) -177.7633 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 67.0857 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -164.5023 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) -18.0857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619722 -1.196603 0.145263 2 1 0 1.293071 -1.315655 1.161689 3 1 0 2.014472 -2.096767 -0.292500 4 6 0 2.136531 0.029583 -0.254070 5 1 0 2.687719 0.072523 -1.177000 6 6 0 1.618462 1.213163 0.256690 7 1 0 1.292078 1.237605 1.279862 8 1 0 2.012168 2.150261 -0.096315 9 6 0 -0.222977 -1.159273 -0.681901 10 1 0 0.103549 -1.183437 -1.705028 11 1 0 -0.616698 -2.096475 -0.329201 12 6 0 -0.741101 0.024155 -0.170892 13 1 0 -1.292128 -0.019020 0.752128 14 6 0 -0.224452 1.250476 -0.570071 15 1 0 0.101890 1.369890 -1.586559 16 1 0 -0.619141 2.150470 -0.131883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075992 1.801450 0.000000 4 C 1.389277 2.127314 2.130197 0.000000 5 H 2.121244 3.056395 2.437503 1.075849 0.000000 6 C 2.412341 2.705518 3.378472 1.389292 2.121282 7 H 2.705557 2.555994 3.756623 2.127291 3.056371 8 H 3.378442 3.756627 4.251557 2.130171 2.437467 9 C 2.020181 2.392004 2.456971 2.676508 3.199155 10 H 2.392181 3.106527 2.545787 2.776636 2.921332 11 H 2.456920 2.545516 2.631426 3.479373 4.042584 12 C 2.676507 2.776459 3.479408 2.878839 3.573709 13 H 3.199040 2.921002 4.042509 3.573583 4.423697 14 C 3.146566 3.447738 4.036566 2.676691 3.199481 15 H 3.448174 4.022926 4.165366 2.776997 2.921885 16 H 4.036362 4.164602 5.000074 3.479485 4.042951 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075996 1.801481 0.000000 9 C 3.146475 3.448033 4.036310 0.000000 10 H 3.447751 4.022886 4.164651 1.074240 0.000000 11 H 4.036448 4.165165 4.999993 1.075992 1.801470 12 C 2.676584 2.776863 3.479421 1.389275 2.127271 13 H 3.199260 2.921597 4.042771 2.121250 3.056369 14 C 2.020212 2.392129 2.456934 2.412343 2.705484 15 H 2.392095 3.106512 2.545381 2.705663 2.556074 16 H 2.456909 2.545409 2.631548 3.378442 3.756594 11 12 13 14 15 11 H 0.000000 12 C 2.130166 0.000000 13 H 2.437477 1.075854 0.000000 14 C 3.378455 1.389292 2.121264 0.000000 15 H 3.756728 2.127381 3.056438 1.074247 0.000000 16 H 4.251527 2.130167 2.437433 1.076000 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977326 -1.205813 0.256868 2 1 0 0.822950 -1.277582 1.317535 3 1 0 1.301488 -2.125369 -0.198209 4 6 0 1.412404 0.000455 -0.277655 5 1 0 1.804183 0.000482 -1.279633 6 6 0 0.976485 1.206528 0.256663 7 1 0 0.822414 1.278412 1.317371 8 1 0 1.299891 2.126188 -0.198750 9 6 0 -0.976433 -1.206492 -0.256901 10 1 0 -0.822217 -1.278095 -1.317600 11 1 0 -1.299904 -2.126271 0.198219 12 6 0 -1.412365 -0.000559 0.277678 13 1 0 -1.803968 -0.000817 1.279730 14 6 0 -0.977420 1.205851 -0.256673 15 1 0 -0.823361 1.277978 -1.317366 16 1 0 -1.301451 2.125256 0.198820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906710 4.0344271 2.4719338 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20685 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34111 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88001 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12128 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29573 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40631 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61263 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77719 1.95856 2.00071 2.28241 2.30824 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373275 0.397083 0.387641 0.438449 -0.042383 -0.112861 2 H 0.397083 0.474406 -0.024077 -0.049724 0.002274 0.000556 3 H 0.387641 -0.024077 0.471737 -0.044471 -0.002377 0.003385 4 C 0.438449 -0.049724 -0.044471 5.303800 0.407692 0.438456 5 H -0.042383 0.002274 -0.002377 0.407692 0.468738 -0.042375 6 C -0.112861 0.000556 0.003385 0.438456 -0.042375 5.373260 7 H 0.000554 0.001855 -0.000042 -0.049729 0.002274 0.397086 8 H 0.003386 -0.000042 -0.000062 -0.044479 -0.002379 0.387640 9 C 0.093301 -0.021026 -0.010554 -0.055859 0.000216 -0.018452 10 H -0.021013 0.000960 -0.000563 -0.006391 0.000398 0.000461 11 H -0.010559 -0.000563 -0.000293 0.001084 -0.000016 0.000187 12 C -0.055859 -0.006395 0.001084 -0.052701 0.000010 -0.055849 13 H 0.000216 0.000399 -0.000016 0.000010 0.000004 0.000218 14 C -0.018447 0.000461 0.000187 -0.055829 0.000218 0.093295 15 H 0.000461 -0.000005 -0.000011 -0.006387 0.000398 -0.021015 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010556 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093301 -0.021013 -0.010559 -0.055859 2 H 0.001855 -0.000042 -0.021026 0.000960 -0.000563 -0.006395 3 H -0.000042 -0.000062 -0.010554 -0.000563 -0.000293 0.001084 4 C -0.049729 -0.044479 -0.055859 -0.006391 0.001084 -0.052701 5 H 0.002274 -0.002379 0.000216 0.000398 -0.000016 0.000010 6 C 0.397086 0.387640 -0.018452 0.000461 0.000187 -0.055849 7 H 0.474404 -0.024077 0.000460 -0.000005 -0.000011 -0.006391 8 H -0.024077 0.471759 0.000187 -0.000011 0.000000 0.001085 9 C 0.000460 0.000187 5.373306 0.397083 0.387641 0.438443 10 H -0.000005 -0.000011 0.397083 0.474398 -0.024074 -0.049729 11 H -0.000011 0.000000 0.387641 -0.024074 0.471745 -0.044476 12 C -0.006391 0.001085 0.438443 -0.049729 -0.044476 5.303810 13 H 0.000398 -0.000016 -0.042383 0.002275 -0.002378 0.407693 14 C -0.021016 -0.010556 -0.112863 0.000554 0.003386 0.438465 15 H 0.000960 -0.000564 0.000554 0.001855 -0.000042 -0.049711 16 H -0.000564 -0.000293 0.003386 -0.000042 -0.000062 -0.044481 13 14 15 16 1 C 0.000216 -0.018447 0.000461 0.000187 2 H 0.000399 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055829 -0.006387 0.001084 5 H 0.000004 0.000218 0.000398 -0.000016 6 C 0.000218 0.093295 -0.021015 -0.010556 7 H 0.000398 -0.021016 0.000960 -0.000564 8 H -0.000016 -0.010556 -0.000564 -0.000293 9 C -0.042383 -0.112863 0.000554 0.003386 10 H 0.002275 0.000554 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407693 0.438465 -0.049711 -0.044481 13 H 0.468743 -0.042380 0.002274 -0.002378 14 C -0.042380 5.373232 0.397080 0.387638 15 H 0.002274 0.397080 0.474386 -0.024079 16 H -0.002378 0.387638 -0.024079 0.471764 Mulliken atomic charges: 1 1 C -0.433432 2 H 0.223848 3 H 0.218432 4 C -0.225007 5 H 0.207324 6 C -0.433435 7 H 0.223843 8 H 0.218421 9 C -0.433440 10 H 0.223844 11 H 0.218431 12 C -0.224998 13 H 0.207322 14 C -0.433425 15 H 0.223848 16 H 0.218424 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008848 4 C -0.017682 6 C 0.008829 9 C 0.008835 12 C -0.017676 14 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3770 YY= -35.6415 ZZ= -36.8765 XY= -0.0033 XZ= -2.0252 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4120 YY= 3.3236 ZZ= 2.0885 XY= -0.0033 XZ= -2.0252 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0014 XXZ= -0.0011 XZZ= -0.0006 YZZ= 0.0012 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5839 YYYY= -308.2159 ZZZZ= -86.4992 XXXY= -0.0225 XXXZ= -13.2313 YYYX= -0.0074 YYYZ= -0.0056 ZZZX= -2.6548 ZZZY= -0.0015 XXYY= -111.4714 XXZZ= -73.4546 YYZZ= -68.8262 XXYZ= -0.0014 YYXZ= -4.0250 ZZXY= -0.0004 N-N= 2.317667621569D+02 E-N=-1.001874397153D+03 KE= 2.312269084700D+02 1|1|UNPC-MIN-PC|FTS|RHF|3-21G|C6H10|MIN|20-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,1.6197218398,-1.1966033018,0.1452628921|H,1.2930710738,-1.3156554851, 1.1616892237|H,2.0144718615,-2.0967674261,-0.2925000094|C,2.1365308236 ,0.0295829148,-0.2540702658|H,2.687719305,0.0725227606,-1.1769996585|C ,1.6184620069,1.2131629629,0.2566899061|H,1.2920777414,1.2376050404,1. 2798624595|H,2.0121675205,2.1502605597,-0.0963147684|C,-0.222976705,-1 .1592733851,-0.6819010339|H,0.1035492613,-1.1834365152,-1.7050276478|H ,-0.6166976697,-2.0964748098,-0.3292012489|C,-0.741100894,0.0241551179 ,-0.1708924867|H,-1.2921275206,-0.0190202939,0.7521283073|C,-0.2244519 716,1.2504760894,-0.570070916|H,0.1018904892,1.3698902815,-1.586558647 2|H,-0.6191405721,2.1504702699,-0.131883406||Version=IA32W-G09RevB.01| State=1-A|HF=-231.6193225|RMSD=9.398e-009|RMSF=7.408e-006|Dipole=-0.00 00025,-0.0000557,-0.0000046|Quadrupole=-3.3845986,2.4677823,0.9168164, 0.1044939,-2.3263086,0.0704836|PG=C01 [X(C6H10)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 00:27:46 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\Chair_Guess.chk Charge = 0 Multiplicity = 1 C,0,1.6197218398,-1.1966033018,0.1452628921 H,0,1.2930710738,-1.3156554851,1.1616892237 H,0,2.0144718615,-2.0967674261,-0.2925000094 C,0,2.1365308236,0.0295829148,-0.2540702658 H,0,2.687719305,0.0725227606,-1.1769996585 C,0,1.6184620069,1.2131629629,0.2566899061 H,0,1.2920777414,1.2376050404,1.2798624595 H,0,2.0121675205,2.1502605597,-0.0963147684 C,0,-0.222976705,-1.1592733851,-0.6819010339 H,0,0.1035492613,-1.1834365152,-1.7050276478 H,0,-0.6166976697,-2.0964748098,-0.3292012489 C,0,-0.741100894,0.0241551179,-0.1708924867 H,0,-1.2921275206,-0.0190202939,0.7521283073 C,0,-0.2244519716,1.2504760894,-0.570070916 H,0,0.1018904892,1.3698902815,-1.5865586472 H,0,-0.6191405721,2.1504702699,-0.131883406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.392 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.7765 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.3921 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8749 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6654 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0099 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5746 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5519 calculate D2E/DX2 analytically ! ! A7 A(4,1,9) 101.8479 calculate D2E/DX2 analytically ! ! A8 A(4,1,10) 90.4921 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 73.4516 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.1899 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.4992 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 118.1921 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 118.8712 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 119.0059 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 113.8177 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 57.0549 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5713 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.848 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 122.6795 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 85.5456 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8175 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8713 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.0072 calculate D2E/DX2 analytically ! ! A24 A(2,12,13) 86.7957 calculate D2E/DX2 analytically ! ! A25 A(2,12,14) 106.9418 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 118.1902 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 120.4995 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 118.1902 calculate D2E/DX2 analytically ! ! A29 A(7,14,12) 90.5047 calculate D2E/DX2 analytically ! ! A30 A(7,14,15) 122.6679 calculate D2E/DX2 analytically ! ! A31 A(7,14,16) 85.5329 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 118.8795 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 119.0052 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8157 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -132.4796 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 79.4434 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -31.9772 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 164.5119 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -35.8058 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 18.0957 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 177.778 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -91.2182 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 68.4641 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,5) -67.0902 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,6) 92.5921 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,11) 59.2042 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,12) -177.8954 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -177.8912 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9907 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 177.3209 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -64.1536 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 35.8274 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) -177.7658 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) -164.4908 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,8) -18.0839 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) -107.3596 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,14) 104.5743 calculate D2E/DX2 analytically ! ! D24 D(6,7,14,12) 116.2658 calculate D2E/DX2 analytically ! ! D25 D(6,7,14,15) -9.1423 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,16) -124.676 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,13) -91.2064 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,14) 68.4712 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 164.5114 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.8109 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 18.1024 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.78 calculate D2E/DX2 analytically ! ! D33 D(2,12,14,7) -28.4793 calculate D2E/DX2 analytically ! ! D34 D(2,12,14,15) 99.9328 calculate D2E/DX2 analytically ! ! D35 D(2,12,14,16) -113.6506 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,7) -92.592 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,15) 35.8201 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,16) -177.7633 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 67.0857 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) -164.5023 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) -18.0857 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619722 -1.196603 0.145263 2 1 0 1.293071 -1.315655 1.161689 3 1 0 2.014472 -2.096767 -0.292500 4 6 0 2.136531 0.029583 -0.254070 5 1 0 2.687719 0.072523 -1.177000 6 6 0 1.618462 1.213163 0.256690 7 1 0 1.292078 1.237605 1.279862 8 1 0 2.012168 2.150261 -0.096315 9 6 0 -0.222977 -1.159273 -0.681901 10 1 0 0.103549 -1.183437 -1.705028 11 1 0 -0.616698 -2.096475 -0.329201 12 6 0 -0.741101 0.024155 -0.170892 13 1 0 -1.292128 -0.019020 0.752128 14 6 0 -0.224452 1.250476 -0.570071 15 1 0 0.101890 1.369890 -1.586559 16 1 0 -0.619141 2.150470 -0.131883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075992 1.801450 0.000000 4 C 1.389277 2.127314 2.130197 0.000000 5 H 2.121244 3.056395 2.437503 1.075849 0.000000 6 C 2.412341 2.705518 3.378472 1.389292 2.121282 7 H 2.705557 2.555994 3.756623 2.127291 3.056371 8 H 3.378442 3.756627 4.251557 2.130171 2.437467 9 C 2.020181 2.392004 2.456971 2.676508 3.199155 10 H 2.392181 3.106527 2.545787 2.776636 2.921332 11 H 2.456920 2.545516 2.631426 3.479373 4.042584 12 C 2.676507 2.776459 3.479408 2.878839 3.573709 13 H 3.199040 2.921002 4.042509 3.573583 4.423697 14 C 3.146566 3.447738 4.036566 2.676691 3.199481 15 H 3.448174 4.022926 4.165366 2.776997 2.921885 16 H 4.036362 4.164602 5.000074 3.479485 4.042951 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075996 1.801481 0.000000 9 C 3.146475 3.448033 4.036310 0.000000 10 H 3.447751 4.022886 4.164651 1.074240 0.000000 11 H 4.036448 4.165165 4.999993 1.075992 1.801470 12 C 2.676584 2.776863 3.479421 1.389275 2.127271 13 H 3.199260 2.921597 4.042771 2.121250 3.056369 14 C 2.020212 2.392129 2.456934 2.412343 2.705484 15 H 2.392095 3.106512 2.545381 2.705663 2.556074 16 H 2.456909 2.545409 2.631548 3.378442 3.756594 11 12 13 14 15 11 H 0.000000 12 C 2.130166 0.000000 13 H 2.437477 1.075854 0.000000 14 C 3.378455 1.389292 2.121264 0.000000 15 H 3.756728 2.127381 3.056438 1.074247 0.000000 16 H 4.251527 2.130167 2.437433 1.076000 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977326 -1.205813 0.256868 2 1 0 0.822950 -1.277582 1.317535 3 1 0 1.301488 -2.125369 -0.198209 4 6 0 1.412404 0.000455 -0.277655 5 1 0 1.804183 0.000482 -1.279633 6 6 0 0.976485 1.206528 0.256663 7 1 0 0.822414 1.278412 1.317371 8 1 0 1.299891 2.126188 -0.198750 9 6 0 -0.976433 -1.206492 -0.256901 10 1 0 -0.822217 -1.278095 -1.317600 11 1 0 -1.299904 -2.126271 0.198219 12 6 0 -1.412365 -0.000559 0.277678 13 1 0 -1.803968 -0.000817 1.279730 14 6 0 -0.977420 1.205851 -0.256673 15 1 0 -0.823361 1.277978 -1.317366 16 1 0 -1.301451 2.125256 0.198820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906710 4.0344271 2.4719338 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 231.7667621569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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 checkpoint file: F:\Chair_Guess.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322455 A.U. after 1 cycles Convg = 0.3445D-08 -V/T = 2.0017 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.23D-12 6.87D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-13 1.29D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.52D-14 4.67D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20685 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34111 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88001 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12128 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29573 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40631 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61263 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77719 1.95856 2.00071 2.28241 2.30824 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373275 0.397083 0.387641 0.438449 -0.042383 -0.112861 2 H 0.397083 0.474406 -0.024077 -0.049724 0.002274 0.000556 3 H 0.387641 -0.024077 0.471737 -0.044471 -0.002377 0.003385 4 C 0.438449 -0.049724 -0.044471 5.303800 0.407692 0.438456 5 H -0.042383 0.002274 -0.002377 0.407692 0.468738 -0.042375 6 C -0.112861 0.000556 0.003385 0.438456 -0.042375 5.373260 7 H 0.000554 0.001855 -0.000042 -0.049729 0.002274 0.397086 8 H 0.003386 -0.000042 -0.000062 -0.044479 -0.002379 0.387640 9 C 0.093301 -0.021026 -0.010554 -0.055859 0.000216 -0.018452 10 H -0.021013 0.000960 -0.000563 -0.006391 0.000398 0.000461 11 H -0.010559 -0.000563 -0.000293 0.001084 -0.000016 0.000187 12 C -0.055859 -0.006395 0.001084 -0.052701 0.000010 -0.055849 13 H 0.000216 0.000399 -0.000016 0.000010 0.000004 0.000218 14 C -0.018447 0.000461 0.000187 -0.055829 0.000218 0.093295 15 H 0.000461 -0.000005 -0.000011 -0.006387 0.000398 -0.021015 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010556 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093301 -0.021013 -0.010559 -0.055859 2 H 0.001855 -0.000042 -0.021026 0.000960 -0.000563 -0.006395 3 H -0.000042 -0.000062 -0.010554 -0.000563 -0.000293 0.001084 4 C -0.049729 -0.044479 -0.055859 -0.006391 0.001084 -0.052701 5 H 0.002274 -0.002379 0.000216 0.000398 -0.000016 0.000010 6 C 0.397086 0.387640 -0.018452 0.000461 0.000187 -0.055849 7 H 0.474404 -0.024077 0.000460 -0.000005 -0.000011 -0.006391 8 H -0.024077 0.471759 0.000187 -0.000011 0.000000 0.001085 9 C 0.000460 0.000187 5.373306 0.397083 0.387641 0.438443 10 H -0.000005 -0.000011 0.397083 0.474398 -0.024074 -0.049729 11 H -0.000011 0.000000 0.387641 -0.024074 0.471745 -0.044476 12 C -0.006391 0.001085 0.438443 -0.049729 -0.044476 5.303810 13 H 0.000398 -0.000016 -0.042383 0.002275 -0.002378 0.407693 14 C -0.021016 -0.010556 -0.112863 0.000554 0.003386 0.438465 15 H 0.000960 -0.000564 0.000554 0.001855 -0.000042 -0.049711 16 H -0.000564 -0.000293 0.003386 -0.000042 -0.000062 -0.044481 13 14 15 16 1 C 0.000216 -0.018447 0.000461 0.000187 2 H 0.000399 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055829 -0.006387 0.001084 5 H 0.000004 0.000218 0.000398 -0.000016 6 C 0.000218 0.093295 -0.021015 -0.010556 7 H 0.000398 -0.021016 0.000960 -0.000564 8 H -0.000016 -0.010556 -0.000564 -0.000293 9 C -0.042383 -0.112863 0.000554 0.003386 10 H 0.002275 0.000554 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407693 0.438465 -0.049711 -0.044481 13 H 0.468743 -0.042380 0.002274 -0.002378 14 C -0.042380 5.373232 0.397080 0.387638 15 H 0.002274 0.397080 0.474386 -0.024079 16 H -0.002378 0.387638 -0.024079 0.471764 Mulliken atomic charges: 1 1 C -0.433432 2 H 0.223848 3 H 0.218432 4 C -0.225007 5 H 0.207324 6 C -0.433435 7 H 0.223843 8 H 0.218421 9 C -0.433440 10 H 0.223844 11 H 0.218431 12 C -0.224998 13 H 0.207322 14 C -0.433425 15 H 0.223848 16 H 0.218424 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008848 4 C -0.017682 6 C 0.008829 9 C 0.008835 12 C -0.017676 14 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084241 2 H -0.009731 3 H 0.018057 4 C -0.212561 5 H 0.027458 6 C 0.084229 7 H -0.009733 8 H 0.018041 9 C 0.084218 10 H -0.009730 11 H 0.018054 12 C -0.212569 13 H 0.027459 14 C 0.084244 15 H -0.009716 16 H 0.018038 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092568 2 H 0.000000 3 H 0.000000 4 C -0.185103 5 H 0.000000 6 C 0.092537 7 H 0.000000 8 H 0.000000 9 C 0.092542 10 H 0.000000 11 H 0.000000 12 C -0.185109 13 H 0.000000 14 C 0.092566 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3770 YY= -35.6415 ZZ= -36.8765 XY= -0.0033 XZ= -2.0252 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4120 YY= 3.3235 ZZ= 2.0885 XY= -0.0033 XZ= -2.0252 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0014 XXZ= -0.0011 XZZ= -0.0006 YZZ= 0.0012 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5839 YYYY= -308.2159 ZZZZ= -86.4992 XXXY= -0.0225 XXXZ= -13.2313 YYYX= -0.0074 YYYZ= -0.0056 ZZZX= -2.6548 ZZZY= -0.0015 XXYY= -111.4714 XXZZ= -73.4546 YYZZ= -68.8262 XXYZ= -0.0014 YYXZ= -4.0250 ZZXY= -0.0004 N-N= 2.317667621569D+02 E-N=-1.001874397366D+03 KE= 2.312269085154D+02 Exact polarizability: 64.158 -0.003 70.935 -5.806 -0.003 49.764 Approx polarizability: 63.869 -0.003 69.184 -7.401 -0.003 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9355 -3.4677 -2.2085 0.0003 0.0007 0.0009 Low frequencies --- 2.8256 209.5827 396.1626 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9355 209.5827 396.1626 Red. masses -- 9.8870 2.2189 6.7661 Frc consts -- 3.8972 0.0574 0.6257 IR Inten -- 5.8724 1.5767 0.0000 Raman Activ -- 0.0000 0.0000 16.8928 Depolar (P) -- 0.7490 0.4290 0.3849 Depolar (U) -- 0.8565 0.6005 0.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2596 422.0420 497.0978 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0001 6.3571 0.0000 Raman Activ -- 17.2088 0.0002 3.8783 Depolar (P) -- 0.7500 0.7486 0.5421 Depolar (U) -- 0.8571 0.8563 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1370 574.8955 876.2193 Red. masses -- 1.5774 2.6372 1.6031 Frc consts -- 0.2592 0.5135 0.7252 IR Inten -- 1.2931 0.0000 171.9302 Raman Activ -- 0.0000 36.2320 0.0070 Depolar (P) -- 0.7002 0.7495 0.7224 Depolar (U) -- 0.8236 0.8568 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.37 0.03 0.12 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.34 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.37 -0.03 0.12 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.35 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.32 0.00 0.17 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 10 11 12 A A A Frequencies -- 876.6930 905.3389 909.7108 Red. masses -- 1.3915 1.1816 1.1448 Frc consts -- 0.6301 0.5706 0.5582 IR Inten -- 0.1243 30.2209 0.0001 Raman Activ -- 9.7393 0.0000 0.7409 Depolar (P) -- 0.7220 0.7124 0.7500 Depolar (U) -- 0.8386 0.8320 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 3 1 -0.30 0.02 -0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 4 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.13 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 -0.30 -0.02 -0.15 0.42 -0.02 0.17 0.21 0.11 0.25 9 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.32 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 0.32 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2185 1087.1211 1097.1150 Red. masses -- 1.2973 1.9471 1.2733 Frc consts -- 0.7940 1.3558 0.9030 IR Inten -- 3.4671 0.0000 38.3390 Raman Activ -- 0.0000 36.4910 0.0000 Depolar (P) -- 0.1975 0.1282 0.1046 Depolar (U) -- 0.3298 0.2273 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 3 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4581 1135.3303 1137.4174 Red. masses -- 1.0523 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7822 IR Inten -- 0.0000 4.3004 2.7789 Raman Activ -- 3.5617 0.0000 0.0000 Depolar (P) -- 0.7500 0.3525 0.4650 Depolar (U) -- 0.8571 0.5213 0.6349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.31 0.27 0.09 -0.24 0.12 0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9762 1222.0728 1247.4661 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9995 12.6406 7.7088 Depolar (P) -- 0.6651 0.0866 0.7500 Depolar (U) -- 0.7989 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.2575 1367.8293 1391.5221 Red. masses -- 1.3421 1.4595 1.8717 Frc consts -- 1.2699 1.6088 2.1354 IR Inten -- 6.2106 2.9406 0.0000 Raman Activ -- 0.0000 0.0000 23.8969 Depolar (P) -- 0.1091 0.4324 0.2109 Depolar (U) -- 0.1967 0.6037 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8560 1414.3983 1575.2028 Red. masses -- 1.3656 1.9619 1.4007 Frc consts -- 1.6038 2.3124 2.0478 IR Inten -- 0.0000 1.1713 4.9030 Raman Activ -- 26.1096 0.0008 0.0000 Depolar (P) -- 0.7500 0.7477 0.7490 Depolar (U) -- 0.8571 0.8557 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9554 1677.7091 1679.4512 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3749 2.0325 IR Inten -- 0.0000 0.1994 11.5309 Raman Activ -- 18.3019 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7459 Depolar (U) -- 0.8571 0.8571 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 3 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6995 1731.9501 3299.1699 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0279 4.4464 6.8005 IR Inten -- 0.0000 0.0000 18.9508 Raman Activ -- 18.7576 3.3145 0.1760 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.24 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.10 0.30 0.16 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 7 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.27 8 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.34 0.18 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.24 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.10 -0.30 0.16 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.27 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.12 0.34 0.18 34 35 36 A A A Frequencies -- 3299.6559 3303.9744 3306.0218 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8393 6.8072 IR Inten -- 0.0686 0.0065 42.1493 Raman Activ -- 48.5253 149.1045 0.0195 Depolar (P) -- 0.7500 0.2684 0.3508 Depolar (U) -- 0.8571 0.4232 0.5194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.06 -0.01 0.34 -0.04 -0.01 0.23 0.06 0.02 -0.34 3 1 0.12 -0.34 -0.18 0.10 -0.29 -0.15 -0.11 0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.05 -0.01 -0.30 -0.04 0.01 0.23 -0.05 0.02 0.33 8 1 -0.10 -0.30 0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.06 0.01 0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 11 1 0.11 0.34 -0.18 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.31 0.04 0.01 -0.23 0.05 0.02 -0.33 16 1 -0.10 0.30 0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8692 3319.4494 3372.4519 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4691 IR Inten -- 26.5532 0.0010 6.2409 Raman Activ -- 0.0128 319.9770 0.0038 Depolar (P) -- 0.1123 0.1415 0.6473 Depolar (U) -- 0.2019 0.2480 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0836 3378.4439 3382.9637 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0002 0.0016 43.2960 Raman Activ -- 124.7975 93.2349 0.0031 Depolar (P) -- 0.6435 0.7499 0.7444 Depolar (U) -- 0.7831 0.8570 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 0.06 0.03 -0.36 0.05 0.03 -0.36 -0.06 -0.03 0.36 3 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.33 -0.06 0.03 0.39 -0.06 0.03 0.36 8 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 -0.06 0.03 0.37 11 1 -0.09 -0.28 0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 16 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13234 447.33519 730.09285 X 0.99990 -0.00022 -0.01382 Y 0.00022 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59067 4.03443 2.47193 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.5 (Joules/Mol) 95.77306 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.99 603.22 607.22 715.21 (Kelvin) 759.87 827.15 1260.68 1261.36 1302.58 1308.87 1466.43 1564.12 1578.50 1593.38 1633.49 1636.49 1676.14 1758.29 1794.82 1823.30 1968.00 2002.09 2031.34 2035.00 2266.36 2310.61 2413.85 2416.35 2418.15 2491.89 4746.76 4747.46 4753.68 4756.62 4772.23 4775.94 4852.20 4860.30 4860.82 4867.32 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811877D-57 -57.090510 -131.455756 Total V=0 0.129285D+14 13.111547 30.190452 Vib (Bot) 0.216557D-69 -69.664428 -160.408274 Vib (Bot) 1 0.947833D+00 -0.023268 -0.053577 Vib (Bot) 2 0.451167D+00 -0.345663 -0.795917 Vib (Bot) 3 0.419045D+00 -0.377739 -0.869777 Vib (Bot) 4 0.415397D+00 -0.381537 -0.878520 Vib (Bot) 5 0.331476D+00 -0.479548 -1.104200 Vib (Bot) 6 0.303342D+00 -0.518067 -1.192893 Vib (Bot) 7 0.266414D+00 -0.574442 -1.322702 Vib (V=0) 0.344848D+01 0.537628 1.237934 Vib (V=0) 1 0.157163D+01 0.196350 0.452112 Vib (V=0) 2 0.117346D+01 0.069469 0.159959 Vib (V=0) 3 0.115238D+01 0.061595 0.141829 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108482D+01 0.035358 0.081416 Vib (V=0) 7 0.106655D+01 0.027980 0.064427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108121 11.761884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005005 -0.000000138 0.000005831 2 1 0.000012432 0.000002939 0.000004077 3 1 0.000001142 0.000002634 -0.000006957 4 6 0.000005292 0.000007982 0.000003910 5 1 0.000004682 0.000001401 0.000002193 6 6 0.000023235 -0.000009451 0.000004689 7 1 -0.000001470 0.000001778 -0.000003833 8 1 0.000001942 -0.000001599 0.000002732 9 6 -0.000022495 0.000000640 -0.000006196 10 1 0.000000244 -0.000002766 -0.000002133 11 1 0.000001323 -0.000000819 0.000003162 12 6 -0.000005112 0.000014166 -0.000010787 13 1 -0.000007172 0.000001680 -0.000007581 14 6 -0.000009541 -0.000002716 0.000012993 15 1 -0.000007429 -0.000011786 0.000001171 16 1 -0.000002076 -0.000003947 -0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023235 RMS 0.000007408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024299 RMS 0.000006322 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08611 0.00678 0.01182 0.01414 0.01463 Eigenvalues --- 0.01597 0.02099 0.02343 0.02622 0.02866 Eigenvalues --- 0.03401 0.03513 0.03873 0.04874 0.05264 Eigenvalues --- 0.05422 0.07384 0.08143 0.09133 0.09461 Eigenvalues --- 0.09716 0.10795 0.11604 0.12620 0.13649 Eigenvalues --- 0.14692 0.16681 0.19922 0.29569 0.31761 Eigenvalues --- 0.37393 0.38765 0.38961 0.39206 0.39323 Eigenvalues --- 0.39380 0.39449 0.39763 0.41064 0.45442 Eigenvalues --- 0.48572 0.53610 Eigenvectors required to have negative eigenvalues: R4 R12 A16 D22 D18 1 0.40031 -0.29778 -0.27901 -0.22484 0.18970 R6 R9 R17 A19 D20 1 0.18053 0.17752 0.17288 -0.17148 0.16331 Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019696 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62534 R4 3.81759 0.00002 0.00000 0.00047 0.00047 3.81806 R5 4.52057 0.00000 0.00000 0.00013 0.00013 4.52070 R6 4.52023 0.00000 0.00000 0.00047 0.00047 4.52070 R7 5.24675 0.00001 0.00000 0.00078 0.00078 5.24753 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 4.52047 0.00002 0.00000 0.00023 0.00023 4.52070 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R19 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 A1 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A2 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A3 2.14091 -0.00001 0.00000 0.00000 0.00000 2.14092 A4 2.07712 -0.00001 0.00000 -0.00004 -0.00004 2.07708 A5 1.75536 0.00000 0.00000 -0.00007 -0.00007 1.75528 A6 1.49316 0.00000 0.00000 -0.00019 -0.00019 1.49297 A7 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A8 1.57939 0.00001 0.00000 0.00015 0.00015 1.57954 A9 1.28197 0.00001 0.00000 -0.00012 -0.00012 1.28185 A10 2.06280 0.00001 0.00000 0.00002 0.00002 2.06283 A11 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A12 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A13 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A14 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A15 1.98649 -0.00001 0.00000 0.00002 0.00002 1.98651 A16 0.99580 0.00002 0.00000 0.00010 0.00010 0.99590 A17 1.75530 0.00000 0.00000 -0.00002 -0.00002 1.75528 A18 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A19 2.14116 -0.00001 0.00000 -0.00024 -0.00024 2.14092 A20 1.49305 0.00000 0.00000 -0.00008 -0.00008 1.49297 A21 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A22 2.07470 0.00000 0.00000 0.00005 0.00005 2.07474 A23 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A24 1.51487 0.00000 0.00000 0.00033 0.00033 1.51520 A25 1.86649 0.00000 0.00000 -0.00008 -0.00008 1.86640 A26 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A27 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A28 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A29 1.57961 0.00001 0.00000 -0.00007 -0.00007 1.57954 A30 2.14096 0.00000 0.00000 -0.00004 -0.00004 2.14092 A31 1.49283 0.00000 0.00000 0.00014 0.00014 1.49297 A32 2.07484 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A33 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A34 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 D1 -2.31221 0.00000 0.00000 0.00006 0.00006 -2.31215 D2 1.38655 0.00001 0.00000 0.00006 0.00006 1.38661 D3 -0.55811 0.00000 0.00000 -0.00014 -0.00014 -0.55825 D4 2.87127 0.00000 0.00000 -0.00024 -0.00024 2.87103 D5 -0.62493 0.00000 0.00000 -0.00010 -0.00010 -0.62503 D6 0.31583 0.00000 0.00000 -0.00027 -0.00027 0.31556 D7 3.10281 0.00000 0.00000 -0.00013 -0.00013 3.10268 D8 -1.59206 -0.00001 0.00000 -0.00019 -0.00019 -1.59224 D9 1.19492 -0.00001 0.00000 -0.00005 -0.00005 1.19487 D10 -1.17094 0.00000 0.00000 -0.00014 -0.00014 -1.17108 D11 1.61604 0.00000 0.00000 0.00000 0.00000 1.61604 D12 1.03331 0.00000 0.00000 0.00031 0.00031 1.03362 D13 -3.10486 0.00000 0.00000 0.00033 0.00033 -3.10453 D14 -3.10479 0.00000 0.00000 0.00025 0.00025 -3.10453 D15 -0.95977 0.00000 0.00000 0.00027 0.00027 -0.95950 D16 3.09483 0.00000 0.00000 0.00002 0.00002 3.09485 D17 -1.11969 0.00000 0.00000 0.00014 0.00014 -1.11955 D18 0.62531 -0.00001 0.00000 -0.00027 -0.00027 0.62503 D19 -3.10260 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D20 -2.87091 -0.00001 0.00000 -0.00013 -0.00013 -2.87103 D21 -0.31562 0.00000 0.00000 0.00006 0.00006 -0.31556 D22 -1.87378 0.00001 0.00000 0.00015 0.00015 -1.87362 D23 1.82517 0.00001 0.00000 -0.00003 -0.00003 1.82514 D24 2.02922 0.00000 0.00000 0.00018 0.00018 2.02941 D25 -0.15956 0.00001 0.00000 0.00038 0.00038 -0.15918 D26 -2.17601 0.00000 0.00000 0.00023 0.00023 -2.17578 D27 -1.59185 0.00000 0.00000 -0.00039 -0.00039 -1.59224 D28 1.19505 0.00000 0.00000 -0.00017 -0.00017 1.19487 D29 2.87127 0.00000 0.00000 -0.00023 -0.00023 2.87103 D30 -0.62502 0.00000 0.00000 -0.00001 -0.00001 -0.62503 D31 0.31595 0.00000 0.00000 -0.00038 -0.00038 0.31556 D32 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10268 D33 -0.49706 0.00000 0.00000 -0.00014 -0.00014 -0.49719 D34 1.74416 0.00000 0.00000 -0.00028 -0.00028 1.74388 D35 -1.98358 0.00000 0.00000 -0.00026 -0.00026 -1.98384 D36 -1.61603 0.00001 0.00000 0.00000 0.00000 -1.61604 D37 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D38 -3.10255 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D39 1.17087 0.00001 0.00000 0.00021 0.00022 1.17108 D40 -2.87111 0.00000 0.00000 0.00007 0.00007 -2.87103 D41 -0.31565 0.00000 0.00000 0.00009 0.00009 -0.31556 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.243973D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3922 -DE/DX = 0.0 ! ! R6 R(2,9) 2.392 -DE/DX = 0.0 ! ! R7 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8154 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8749 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6654 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0099 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5746 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5519 -DE/DX = 0.0 ! ! A7 A(4,1,9) 101.8479 -DE/DX = 0.0 ! ! A8 A(4,1,10) 90.4921 -DE/DX = 0.0 ! ! A9 A(1,2,12) 73.4516 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.1899 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.4992 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.1921 -DE/DX = 0.0 ! ! A13 A(4,6,7) 118.8712 -DE/DX = 0.0 ! ! A14 A(4,6,8) 119.0059 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8177 -DE/DX = 0.0 ! ! A16 A(6,7,14) 57.0549 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5713 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.848 -DE/DX = 0.0 ! ! A19 A(2,9,10) 122.6795 -DE/DX = 0.0 ! ! A20 A(2,9,11) 85.5456 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8175 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8713 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0072 -DE/DX = 0.0 ! ! A24 A(2,12,13) 86.7957 -DE/DX = 0.0 ! ! A25 A(2,12,14) 106.9418 -DE/DX = 0.0 ! ! A26 A(9,12,13) 118.1902 -DE/DX = 0.0 ! ! A27 A(9,12,14) 120.4995 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1902 -DE/DX = 0.0 ! ! A29 A(7,14,12) 90.5047 -DE/DX = 0.0 ! ! A30 A(7,14,15) 122.6679 -DE/DX = 0.0 ! ! A31 A(7,14,16) 85.5329 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.8795 -DE/DX = 0.0 ! ! A33 A(12,14,16) 119.0052 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8157 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -132.4796 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 79.4434 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -31.9772 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.5119 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8058 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0957 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.778 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.2182 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4641 -DE/DX = 0.0 ! ! D10 D(10,1,4,5) -67.0902 -DE/DX = 0.0 ! ! D11 D(10,1,4,6) 92.5921 -DE/DX = 0.0 ! ! D12 D(3,1,9,11) 59.2042 -DE/DX = 0.0 ! ! D13 D(3,1,9,12) -177.8954 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.8912 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9907 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 177.3209 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.1536 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) 35.8274 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) -177.7658 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) -164.4908 -DE/DX = 0.0 ! ! D21 D(5,4,6,8) -18.0839 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) -107.3596 -DE/DX = 0.0 ! ! D23 D(8,6,7,14) 104.5743 -DE/DX = 0.0 ! ! D24 D(6,7,14,12) 116.2658 -DE/DX = 0.0 ! ! D25 D(6,7,14,15) -9.1423 -DE/DX = 0.0 ! ! D26 D(6,7,14,16) -124.676 -DE/DX = 0.0 ! ! D27 D(1,9,12,13) -91.2064 -DE/DX = 0.0 ! ! D28 D(1,9,12,14) 68.4712 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 164.5114 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.8109 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 18.1024 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.78 -DE/DX = 0.0 ! ! D33 D(2,12,14,7) -28.4793 -DE/DX = 0.0 ! ! D34 D(2,12,14,15) 99.9328 -DE/DX = 0.0 ! ! D35 D(2,12,14,16) -113.6506 -DE/DX = 0.0 ! ! D36 D(9,12,14,7) -92.592 -DE/DX = 0.0 ! ! D37 D(9,12,14,15) 35.8201 -DE/DX = 0.0 ! ! D38 D(9,12,14,16) -177.7633 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 67.0857 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -164.5023 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) -18.0857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-MIN-PC|Freq|RHF|3-21G|C6H10|MIN|20-Mar-2011|0||#N Geom=AllChe ck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Required| |0,1|C,1.6197218398,-1.1966033018,0.1452628921|H,1.2930710738,-1.31565 54851,1.1616892237|H,2.0144718615,-2.0967674261,-0.2925000094|C,2.1365 308236,0.0295829148,-0.2540702658|H,2.687719305,0.0725227606,-1.176999 6585|C,1.6184620069,1.2131629629,0.2566899061|H,1.2920777414,1.2376050 404,1.2798624595|H,2.0121675205,2.1502605597,-0.0963147684|C,-0.222976 705,-1.1592733851,-0.6819010339|H,0.1035492613,-1.1834365152,-1.705027 6478|H,-0.6166976697,-2.0964748098,-0.3292012489|C,-0.741100894,0.0241 551179,-0.1708924867|H,-1.2921275206,-0.0190202939,0.7521283073|C,-0.2 244519716,1.2504760894,-0.570070916|H,0.1018904892,1.3698902815,-1.586 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 00:28:06 2011.